commit 175a7c6f52fc2824b2c4d37ac09c99ec5a567caf Author: Aditya Wibawa Sakti Date: Fri Jun 24 17:10:28 2022 +0700 First launching diff --git a/README.md b/README.md new file mode 100644 index 0000000..7129b84 --- /dev/null +++ b/README.md @@ -0,0 +1,28 @@ +# Computational Molecular and Material Design Environment (CMMDE) + +## Introduction +This software is developed for decreasing the barrier in using popular open-source computational chemistry software. Currently, CMMDE can use the following software: + +1. [Orca](https://orcaforum.kofo.mpg.de/app.php/portal) + +2. [DFTB+](https://dftbplus.org/) +3. [GROMACS](https://manual.gromacs.org/current/download.html) +4. [DOCK6](https://dock.compbio.ucsf.edu/DOCK_6/index.htm) +5. [DCDFTBMD](http://www.chem.waseda.ac.jp/dcdftbmd/?lang=en) +6. [Quantum Espresso](https://www.quantum-espresso.org/) +7. [xTB via Orca](https://github.com/grimme-lab/xtb) + +## Installation +1. Cloning the repository: +```bash +git clone https://github.com/aditchemist/CMMDE +``` +2. Change directory to CMMDE: +```bash +cd CMMDE +``` +3. Install the code: +```bash +chmod +x install.sh +./install.sh +``` diff --git a/bin/cmmde.py b/bin/cmmde.py new file mode 100755 index 0000000..58e1a43 --- /dev/null +++ b/bin/cmmde.py @@ -0,0 +1,371 @@ +#!/usr/bin/env python3 +import sys +import os +import argparse +from cmmde_orca import orca +from cmmde_dcdftb import dcdftb +from cmmde_dock import readpdb, splitpdb, addH, addcharge, sphgen, showsphere, gridgen, rigiddock,flexdock, translig, sdf2xyz, multiopt, checkopt, multiflexdock +from cmmde_mdpro import proprep, ligprep +from cmmde_dftb import poscar2gen, vasp2gen, dftb +from cmmde_qe import qe +from cmmde_nw import nwchem +import time + + +parser = argparse.ArgumentParser(description='Computational Molecular & Material Design Interface') +# Input Geometri, tanpa ini perhitungan tidak akan berjalan. +parser.add_argument('-i','--input',type=str,default='geom.xyz',help='Input geometri dalam koordinat Cartesian') +parser.add_argument('-cons','--constraints',type=str,default='None',help='Membekukan ikatan, sudut ikatan, dan sebagainya selama proses optimasi geometri. Periksa manual Orca 5.0 lebih lanjut mengenai ini.') +# Informasi muatan dan multiplisitas spin molekul. +parser.add_argument('-c','--charge',type=int,default=0, help='Muatan molekul') +parser.add_argument('-mult','--mult',type=int,default=1, help='Multiplisitas molekul') +# Input yang berkaitan dengan software, metode, dan jenis pekerjaan +parser.add_argument('-s','--software',type=str,default='orca',help='Software yang digunakan. Pilihan: orca, dcdftb, gromacs') +parser.add_argument('-j','--job',type=str,default='sp',help='Jenis perhitungan yang dilakukan. Pilihan: sp, opt, freq, md, mtd, td, dock.') +parser.add_argument('-m','--method',type=str,default='XTB2',help='Metode yang digunakan dalam perhitungan. Pilihan: XTB, XTB2, DFTB, DFTB2, DFTB3-diag, dan sebagainya.') +# Input yang berkaitan dengan perhitungan frekuensi menggunakan software Orca +parser.add_argument('-sfreq','--scalefreq',type=float,default=1, help='Faktor skala frekuensi yang digunakan.') +# Input yang berkaitan dengan perhitungan menggunakan software DCDFTBMD +parser.add_argument('-disp','--dispersion',type=str,default='None', help='Model koreksi dispersi jika menggunakan software DCDFTB. Pilihan: None, D3, D3BJ, D3H5.') +parser.add_argument('-para','--parapath',type=str,default='/home/adit/opt/dftbplus-21.2/external/slakos/origin/3ob-3-1',help='Lokasi folder berisikan himpunan parameter DFTB yang akan digunakan.') +parser.add_argument('-iter','--iter',type=int,default=500, help='Jumlah iterasi dalam optimasi geometri dan jenis perhitungan lainnya') +parser.add_argument('-ens','--ensembel',type=str,default='NVE', help='Ensembel yang digunakan dalam simulasi dinamika molekul. Pilihan: NVE, NVT, dan NPT.') +parser.add_argument('-tstat','--thermostat',type=str,default='andersen', help='Termostat yang digunakan dalam simulasi NVT. Pilihan: andersen,berendsen,dan nose') +parser.add_argument('-t','--temp', type=float, default=298.15,help='Suhu yang digunakan dalam perhitungan frekuensi maupun simulasi MD dalam satuan Kelvin.') +parser.add_argument('-dt','--deltat',type=float, default=1.0, help='Selang waktu integrasi dalam simulasi dinamika molekul dalam satuan femtodetik.') +parser.add_argument('-mdprint','--mdprint',type=int,default=10, help='Berapa step sekali struktur dicetak. Default=10.') +parser.add_argument('-rest','--restart',type=str,default='false',help='Apakah dilakukan restart simulasi MD?') +parser.add_argument('-nvtdir','--nvtdir',type=str,default='../NVT') +parser.add_argument('-ns','--nstep', type=int, default=50000,help='Banyaknya step dalam simulasi MD.') +parser.add_argument('-np','--nproc',type=int,default=1, help='Jumlah CPU yang digunakan') +# Opsi kondisi PBC +parser.add_argument('-a1','--a1',type=float, default=0, help='panjang vektor a1') + +parser.add_argument('-a2','--a2',type=float, default=0, help='panjang vektor a2') +parser.add_argument('-a3','--a3',type=float, default=0, help='panjang vektor a3') +parser.add_argument('-b1','--b1',type=float, default=0, help='panjang vektor b1') +parser.add_argument('-b2','--b2',type=float, default=0, help='panjang vektor b2') +parser.add_argument('-b3','--b3',type=float, default=0, help='panjang vektor b3') +parser.add_argument('-c1','--c1',type=float, default=0, help='panjang vektor c1') +parser.add_argument('-c2','--c2',type=float, default=0, help='panjang vektor c2') +parser.add_argument('-c3','--c3',type=float, default=0, help='panjang vektor c3') +# Input spesifik program DFTB+ +parser.add_argument('-hcorr','--hcorr',type=str, default='hdamp',help='Koreksi ikatan hidrogen. Default: hdamp. Pilihan: H5.') +# Input yang berkaitan dengan penyiapan sistem larutan +parser.add_argument('-mt', '--terlarut', type=str, help='Nama file molekul terlarut dalam format .xyz (ditulis tanpa ekstensi).') +parser.add_argument('-ct', '--c_terlarut', type=str, help='Muatan bersih molekul terlarut.',default=0) +parser.add_argument('-pt', '--persen_terlarut', type=str, default=50, help='Persen massa terlarut. Jika lebih dari satu terlarut, pisahkan dengan koma.') +parser.add_argument('-pp', '--persen_pelarut', type=str, default=50, help='Persen massa pelarut. Default:50') +parser.add_argument('-l', '--lapang', type=float, default=5, help='Panjang tambahan (Angstrom) pada rusuk kubus untuk menghindari bad contact. Default: 10.0.') +parser.add_argument('-gen','--generate_dftbinp',type=str,default='false',help='Apakah ingin mengkonversi ke dalam format koordinat xyz?') +parser.add_argument('-mp', '--pelarut', type=str, help='Nama file molekul pelarut dalam format .xyz (ditulis tanpa ekstensi).') +parser.add_argument('-nequil','--nequil',type=int, default=50000, help='Jumlah step pada saat ekuilibrasi.') +parser.add_argument('-nprod','--nprod',type=int, default=400000, help='Jumlah step pada saat production.') +parser.add_argument('-prod', '--production', type=str, default='None', help='Ensembel yang digunakan dalam production run. Pilihan:nve,npt,nvt.') +parser.add_argument('-cp', '--c_pelarut', type=int, default=0, help='Muatan bersih molekul pelarut') +parser.add_argument('-ctype','--charge_type',type=str, default='gas', help='Tipe muatan yang digunakan untuk parameterisasi muatan.') +parser.add_argument('-Nump','--NumPelarut', type=int, default=100, help='Jumlah molekul pelarut maksimum dalam sistem larutan. Default = 100.') +parser.add_argument('-cat','--cation',type=str, default='none',help='Kation yang digunakan untuk menetralkan muatan sistem larutan.') +parser.add_argument('-p', '--pressure', default=1.0, type=float, help='Tekanan dalam satuan bar') +parser.add_argument('--packmol', type=str, default='/home/adit/opt/packmol/packmol') +# Opsi untuk melakukan restart simulasi MD +parser.add_argument('-traj','--traject',type=str, default='../NVT/traject',help='File trayektori dari simulasi sebelumnya') +parser.add_argument('-vel','--velocity',type=str, default='../NVT/velocity',help='File kecepatan atom dari simulasi sebelumnya') +parser.add_argument('-inp','--dftbinp',type=str, default='../NVT/dftb.inp',help='File dftb.inp dari simulasi sebelumnya.') + +# Opsi untuk dinding potensial virtual +parser.add_argument('-soft','--soft',type=str,default='false',help='Apakah dinding potensial akan digunakan?. Pilihan: true, false.') +parser.add_argument('-softtype','--softtype',type=str,default='SPHERE',help='Jenis dinding apakah yang akan anda pakai? Baca lebih lanjut manual DCDFTBMD.') +parser.add_argument('-softrange','--softrange',type=float,default=10,help='Ukuran dinding potensial yang anda gunakan. Default = 10 angstrom') +parser.add_argument('-softcenter','--softcenter',type=str,default='COM',help='Jenis pusat koordinat dinding potensial. Default = COM') +parser.add_argument('-metarest','--metarest',type=str,default='false',help='Apakah dilakukan restart simulasi metadinamika?. Pilihan: true, false.') +parser.add_argument('-metafreq','--metafreq',type=int,default=100, help='Dalam berapa step sekali potensial Gaussian ditambahkan?') +parser.add_argument('-metaheight','--metaheight',type=float,default=3.0e-3,help='Ketinggian potensial Gaussian dalam satuan Hartree. Default = 3.0e-3') +parser.add_argument('-cv','--cvtype',type=str,default='coordnum',help='Pilihan collective variable (CV) yang digunakan. Pilihan: coordnum, distance, angle, dihedral, distancediff, distanceadd, meandistance, pointplanedistance.') +parser.add_argument('-metawidth','--metawidth',type=float,default=0.1,help='Lebar potensial Gaussian yang digunakan (dalam satuan yang sama dengan satuan cv). Default = 0.1') +parser.add_argument('-pow1','--pow1',type=float,default=6,help='Nilai pangkat pertama pada definisi bilangan koordinasi rasional. Default = 6') +parser.add_argument('-pow2','--pow2',type=float,default=12,help='Nilai pangkat kedua pada definisi bilangan koordinasi rasional. Default = 12') +parser.add_argument('-rcut','--rcut',type=float,default=1.6,help='Jarak cutoff pada definisi bilangan koordinasi dalam satuan angstrom. Default = 1.6') +parser.add_argument('-fesstart','--fesstart',type=float,default=0, help='Titik minimum CV. Default = 0.') +parser.add_argument('-fesend','--fesend',type=float,default=1, help='Titik maksimum CV. Defalt = 1.') +parser.add_argument('-fesbin','--fesbin',type=float,default=0.01,help='Selang CV. Default = 0.01') +parser.add_argument('-ag1','--ag1',type=str,help='Grup atom pertama dalam sebuah CV.') +parser.add_argument('-ag2','--ag2',type=str,help='Grup atom kedua dalam sebuah CV.') +parser.add_argument('-ag3','--ag3',type=str,help='Grup atom ketiga dalam sebuah CV.') +parser.add_argument('-ag4','--ag4',type=str,help='Grup atom keempat dalam sebuah CV.') +# Input terkait DC setup +parser.add_argument('-bufrad','--bufrad',type=float,default=3.0,help='Radius buffer yang digunakan dalam sebuah subsistem. Default: 3.0') +parser.add_argument('-delta','--delta',type=float,default=3.0,help='Panjang rusuk kubus virual yang dibuat untuk membelah-belah subsistem. Default: 3.0') +parser.add_argument('-opttype','--opttype',type=str,default='bfgs', help='Jenis algoritma optimasi geometri yang digunakan dalam program DFTBUP maupun DCDFTBMD. Default: bfgs. Pilihan: sd, cg, qm, fire.') +parser.add_argument('-freqtype','--freqtype',type=int,default=1, help='Jenis perhitungan frekuensi vibrasi yang dilakukan, analitik (1) atau numerik (2). Default: 1, pilihan: 2.') +parser.add_argument('-econv','--econv',type=float,default=1e-6, help='Batas konvergensi perhitungan energi.') +parser.add_argument('-dconv','--dconv',type=float,default=1e-6, help='Batas konvergensi perhitungan gradien.') +# Input yang berkaitan dengan persiapan docking +parser.add_argument('-ligname','--ligname',type=str,help='Nama ligan yang ingin diekstrak strukturnya') +parser.add_argument('-ligand','--ligand',type=str,help='File ligand dalam format .mol2. Format harus .xyz jika ligand bukan merupakan native ligand.') +parser.add_argument('-dockrange','--dockrange',type=float,default=10,help='Radius yang diperhitungkan sebagai sisi aktif di sekitar ligan asli.') +parser.add_argument('-chargetype','--chargetype',type=str,default='qtpie',help='Tipe muatan parsial untuk ligan. Pilihan: qtpie, gasteiger, eem, eem2015ba, eem2015bm, eem2015bn, eem2015ha, eem2015hm, eem2015hn, eqeq, mmff94, dan qeq.') +parser.add_argument('-calcrmsd','--calcrmsd',type=str,default='no',help='Apakah ingin menghitung RMSD saat docking?') +parser.add_argument('-nlig','--nligands',type=int,help='Jumlah ligan yang akan didocking.') +# Model Pelarut Implisit +parser.add_argument('-solvent','--solvent',type=str,default='none',help='Pelarut yang digunakan dalam perhitungan.') +# Input untuk simulasi MD sistem protein +parser.add_argument('-protein','--protein',type=str,help='Struktur protein dalam format pdb') +# Input untuk perhitungan bergantung waktu +parser.add_argument('-nr','--nroots',type=int,default=5,help='Jumlah orbital aktif yang diperhitungkan dalam perhitungan bergantung waktu.') +parser.add_argument('-tda','--tda',type=str,default='false',help='Apakah akan digunakan pendekatan Tamm-Dancoff. Default = false.') +# Input untuk perhitungan TD-DFTB +parser.add_argument('-ts','--targetstate',type=int,default=0, help='Target orbital transisi yang dituju.') +parser.add_argument('-multtrans','--multtrans',type=int,default=1, help='Multiplisitas spin transisi elektronik.') +parser.add_argument('-ocsstr','--ocsstr',type=str,default='true', help='Menghitung osscilator strength dan momen dipol transisi elektronik.') +parser.add_argument('-wt','--writetrans',type=str,default='true', help='Menulis informasi detail mengenai transisi elektronik yang terjadi.') +parser.add_argument('-lc','--longrange',type=str,default='false', help='Apakah akan dilakukan koreksi interaksi jarak jauh.') +# Input untuk metode multiskala +parser.add_argument('-qmatoms','--qmatoms',type=str,default='None',help='Indeks dari atom-atom di lapisan QM. Indeks dimulai dari nol.') +parser.add_argument('-activeatoms','--activeatoms',type=str,default='1:-1',help='Indeks atom aktif yang digunakan untuk perhitungan.') +parser.add_argument('-hessfile','--hessfile',type=str,default='None',help='File Hessian hasil optimasi geometri atau berbagai perhitungan sebelumnya.') +parser.add_argument('-tc','--totalcharge',type=int,default=0,help='Muatan total molekul.') +parser.add_argument('-tmult','--totalmult',type=int,default=1,help='Multiplisitas spin total molekul.') +parser.add_argument('-qm2method','--qm2method',type=str,default='None',help='Custom method untuk lapisan QM2') +parser.add_argument('-qm2basis','--qm2basis',type=str,default='None',help='Custom himpunan basis untuk lapisan QM2') +# Informasi input padatan +parser.add_argument('-kpts','--kpts',type=str,default='1x1x1',help='Informasi K-points yang digunakan. Ditulis sebagai: 1x1x1, 2x2x2, dsb.') +# Input terkait perhitungan Atom in Molecules +parser.add_argument('-aim','--aim',type=str, default='false',help='Apakah akan dilakukan perhitungan AIM untuk interaksi non-kovalen?') +# Input terkait penggunaan Quantum-Espresso +parser.add_argument('-mode','--mode',type=str,default='from_scratch',help='Mode perhiungan dalam software Quantum-Espresso. Default: from_scratch. Pilihan: from_scratch, restart. ') +parser.add_argument('-pseudo','--pseudo',type=str,default='/home/adit/opt/qe-7.0/pseudo',help='Folder tempat menyimpan file pseudo potential.') +parser.add_argument('-outdir','--outdir',type=str,default='./out',help='Folder tempat menyimpan output.') +parser.add_argument('-unit','--unit',type=str,default='angstrom',help='Satuan yang digunakan dalam mendefinisikan parameter sel dan posisi atom. Default: angstrom. Pilihan: angstrom, bohr') +parser.add_argument('-bravais','--bravais',type=int,default=0,help='Indeks Bravais yang diperlukan untuk mengidentifikasi kristal pada software Quantum-Espresso.') +parser.add_argument('-ecutwfc','--ecutwfc',type=float,default=60.0,help='Cutoff energi kinetik untuk fungsi gelombang dalam satuan Ry. Default: 60.0 Ry.') +parser.add_argument('-ecutrho','--ecutrho',type=float,default=720.0,help='Cutoff energi kinetikr untuk rapat muatan dan potensial. Default: 720.0 Ry.') +parser.add_argument('-mix','--mixing_beta',type=float,default=0.7,help='Koefisien mixing untuk self-consistency.') +parser.add_argument('-conv_thr','--conv_thr',type=float,default=1e-8,help='Batas nilai konvergensi.') +parser.add_argument('-dftfunc','--dftfunc',type=str,default='pbe',help='Fungsional DFT yang digunakan. Default: pbe') +parser.add_argument('-extpseudo','--extpseudo',type=str,default='UPF',help='Ekstensi dari file pseudopotensial. Default: UPF.') +parser.add_argument('-optalgo','--optalgo',type=str,default='bfgs',help='Algoritma untuk optimasi geometri. Default: bfgs. Pilihan: damp, fire, verlet, langevin, langevin-smc, beeman.') +parser.add_argument('-cpress','--cellpress',type=float,default=0.0,help='Tekanan sel dalam satuan kilobar yang digunakan dalam Quantum-Espresso. Default:0.0.') +parser.add_argument('-press_conv','--press_conv_thr',type=float,default=0.5,help='Kriteria konvergensi untuk tekanan sel. Default=0.5 kbar.') +parser.add_argument('-nband','--nband',type=int,default=8,help='Jumlah tingkat energi yang ingin diplot dalam DOS.') +parser.add_argument('-occ','--occ',type=str,default='tetrahedra',help='Metode smearing yang digunakan. Default: tetrahedra. Pilihan: smearing, tetrahedra_lin, tetrahedra_opt, fixed, from_input.') + +opt=parser.parse_args(sys.argv[1:]) + +# Menggunakan molekul dengan format smiles +if ('.xyz' or '.pdb' or 'POSCAR' or '.vasp' or '.poscar') in opt.input: + geom = opt.input +elif '.mol2' in opt.input: + with open('run_babel.sh','w') as fout: + print("""#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export OMP_NUM_THREADS={} +cd $PWD +obabel {} -O geom.xyz""".format(opt.nproc,opt.input),file=fout) + os.system('sbatch run_babel.sh') + geom = 'geom.xyz' +elif ('.mol2' not in opt.input and '.xyz' not in opt.input and '.pdb' not in opt.input and '.vasp' not in opt.input and '.poscar' not in opt.input and 'POSCAR' not in opt.input and '.gen' not in opt.input): + os.system("echo '{}' > geom.smi".format(opt.input)) + with open('run_babel.sh','w') as fout: + print("""#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export OMP_NUM_THREADS={} +cd $PWD +obabel geom.smi -O geom.xyz --gen3d""".format(opt.nproc),file=fout) + os.system('sbatch run_babel.sh') + while not os.path.exists('geom.xyz'): + time.sleep(3) + geom = 'geom.xyz' +### ORCA +if opt.software == 'orca': + orca(opt.job,opt.method,opt.nproc,geom,opt.charge,opt.mult,opt.scalefreq,opt.temp,opt.pressure,opt.nroots,opt.tda,opt.solvent,opt.constraints,opt.qmatoms,opt.totalcharge,opt.totalmult,opt.qm2method,opt.qm2basis,opt.activeatoms,opt.hessfile,opt.dispersion,opt.aim) + +### NWChem +if opt.software == 'nwchem': + nwchem(opt.job,opt.method,opt.nproc,geom,opt.charge,opt.mult,opt.scalefreq,opt.restart,opt.conv_thr,opt.iter) + +### DCDFTBMD +if opt.software == 'dcdftb': + dcdftb(opt.job,opt.method,geom,opt.charge,opt.mult,opt.dispersion,opt.parapath,opt.temp,opt.pressure,opt.ensembel,opt.thermostat,opt.deltat,opt.nstep,opt.mdprint,opt.a1,opt.a2,opt.a3,opt.b1,opt.b2,opt.b3,opt.c1,opt.c2,opt.c3,opt.restart,opt.traject,opt.velocity,opt.dftbinp,opt.soft,opt.softtype,opt.softrange,opt.softcenter,opt.metarest,opt.metafreq,opt.metaheight,opt.cvtype,opt.metawidth,opt.pow1,opt.pow2,opt.rcut,opt.fesstart,opt.fesend,opt.fesbin,opt.ag1,opt.ag2,opt.ag3,opt.ag4,opt.solvent,opt.nroots,opt.targetstate,opt.multtrans,opt.ocsstr,opt.writetrans,opt.longrange,opt.bufrad,opt.delta,opt.opttype,opt.freqtype,opt.econv, opt.dconv) + +if opt.software == 'dock': + if opt.job == 'readpdb': + readpdb(opt.input) + if opt.job == 'splitpdb': + splitpdb(opt.input,opt.ligname) + if opt.job == 'addH': + addH(opt.input) + if opt.job == 'addcharge': + addcharge(opt.input,opt.chargetype) + if opt.job == 'sphgen': + sphgen(opt.input) + with open('run_sphgen.sh','w') as fout: + print("""#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export OMP_NUM_THREADS={} +cd $PWD +$DOCK_DIR/sphgen +$DOCK_DIR/sphere_selector protein.sph {} {}""".format(opt.nproc,opt.ligand,opt.dockrange),file=fout) + os.system("sbatch run_sphgen.sh") + + if opt.job == 'showsphere': + showsphere() + if opt.job == 'gridgen': + gridgen(opt.input) + with open('run_grid.sh','w') as fout: + print("""#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export OMP_NUM_THREADS={} +cd $PWD +$DOCK_DIR/grid -i grid.in""".format(opt.nproc),file=fout) + os.system("sbatch run_grid.sh") + + if opt.job == 'rigiddock': + rigiddock(opt.ligand,opt.calcrmsd) + with open('run_rigiddock.sh','w') as fout: + print("""#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export OMP_NUM_THREADS={} +cd $PWD +$DOCK_DIR/dock6 -i rigid.in -o rigid.out""".format(opt.nproc),file=fout) + os.system("sbatch run_rigiddock.sh") + if opt.job == 'flexdock': + flexdock(opt.ligand,opt.calcrmsd) + with open('run_flexdock.sh','w') as fout: + print("""#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export OMP_NUM_THREADS={} +cd $PWD +$DOCK_DIR/dock6 -i flex.in -o flex.out""".format(opt.nproc),file=fout) + os.system("sbatch run_flexdock.sh") + if opt.job == 'translig': + translig(opt.ligand) + +if opt.job=='sdf2xyz' and opt.software == 'dock': + sdf2xyz(opt.ligand) + +if opt.job == 'multiflexdock' and opt.software == 'dock': + multiflexdock(opt.nligands,opt.chargetype) + +if opt.job == 'multiopt' and opt.software == 'dock': + multiopt(opt.nligands) +if opt.job == 'checkopt' and opt.software == 'dock': + checkopt(opt.nligands) + +if opt.software == 'dftb': + if '.xyz' in opt.input: + geom = opt.input + elif 'POSCAR' in opt.input or '.poscar' in opt.input: + poscar2gen(opt.input) + geom = 'in.gen' + elif 'vasp' in opt.input: + vasp2gen(opt.input) + geom = 'in.gen' + + dftb(geom,opt.job,opt.activeatoms,opt.method,opt.parapath,opt.dispersion,opt.kpts,opt.hcorr) + with open('run.sh','w') as fout: + print("""#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export OMP_NUM_THREADS={} +cd $PWD +cp cmmd.in dftb_in.hsd +$DFTB_COMMAND cmmd.in > cmmd.out""".format(opt.nproc),file=fout) + os.system('sbatch run.sh') + + +if opt.software == 'qe': + qe(opt.input,opt.job,opt.mode,opt.pseudo,opt.outdir,opt.bravais,opt.unit,opt.ecutwfc,opt.ecutrho,opt.mixing_beta,opt.conv_thr,opt.dftfunc,opt.extpseudo,opt.kpts,opt.optalgo,opt.cellpress,opt.press_conv_thr,opt.nband,opt.occ) + +# RUNNING SCRIPT +if opt.software == 'orca': + with open('run.sh','w') as fout: + print("""#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task={} +#SBATCH --time=168:0:0 +export LD_LIBRARY_PATH=/home/adit/opt/openmpi411/lib:$LD_LIBRARY_PATH +export PATH=/home/adit/opt/openmpi411/bin:$PATH +export OMP_NUM_THREADS=1 +cd $PWD +$ORCA_COMMAND cmmd.in > cmmd.out --oversubscribe""".format(opt.nproc),file=fout) + os.system('sbatch run.sh') + +if opt.software == 'nwchem': + with open('run.sh','w') as fout: + print("""#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task={} +#SBATCH --time=168:0:0 +export LD_LIBRARY_PATH=/home/adit/opt/openmpi411/lib:$LD_LIBRARY_PATH +export PATH=/home/adit/opt/openmpi411/bin:$PATH +export OMP_NUM_THREADS=1 +cd $PWD +$NWCHEM_COMMAND cmmd.in > cmmd.out""".format(opt.nproc),file=fout) + os.system('sbatch run.sh') + +if opt.software == 'qe': + with open('run.sh','w') as fout: + print("""#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task={} +#SBATCH --time=168:0:0 +export OMP_NUM_THREADS=1 +cd $PWD +mpirun -np {} $QE_COMMAND < cmmd.in > cmmd.out""".format(opt.nproc,opt.nproc),file=fout) + os.system('sbatch run.sh') + +if opt.software == 'dcdftb': + os.system("cp cmmd.in dftb.inp") + with open('run.sh','w') as fout: + print("""#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export OMP_NUM_THREADS={} +cd $PWD +$DCDFTB_COMMAND +mv dftb.out cmmd.out +mv traject traject.xyz""".format(opt.nproc),file=fout) + os.system('sbatch run.sh') + +if opt.software == 'gromacs': + with open('run.sh','w') as fout: + print("""#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export OMP_NUM_THREADS={} +cd $PWD +$GROMACS_COMMAND -mt {} -mp {} -ct {} -pt {} -pp {} -l {} -cat {} -gen {} -Nump {} -prod {} -nprod {} -nequil {} -dt {} -ctype {}""".format(opt.nproc, opt.terlarut,opt.pelarut,opt.c_terlarut,opt.persen_terlarut,opt.persen_pelarut,opt.lapang,opt.cation,opt.generate_dftbinp,opt.NumPelarut,opt.production,opt.nprod,opt.nequil,opt.deltat,opt.charge_type),file=fout) + os.system('sbatch run.sh') + +if opt.job == 'proprep' and opt.software == 'gmx': + proprep(opt.protein) +if opt.job == 'ligprep' and opt.software == 'gmx': + ligprep(opt.ligand,opt.charge) diff --git a/bin/cmmde_adsorbate.py b/bin/cmmde_adsorbate.py new file mode 100755 index 0000000..dd3bd38 --- /dev/null +++ b/bin/cmmde_adsorbate.py @@ -0,0 +1,85 @@ +#!/usr/bin/env python3 +import pymatgen.analysis.adsorption as pa +import pymatgen.core.structure as st +from pymatgen.core import Structure +import argparse +import sys +import warnings +warnings.filterwarnings("ignore") +parser = argparse.ArgumentParser(description='Build possible adsorbate-adsorbent interactions for the surface reaction') +parser.add_argument('-s', '--slab', type=str, help='structure POSCAR of the surface' ) +parser.add_argument('-height','--height', type=float, help='height criteria for selection of surface sites' ) +parser.add_argument('-d','--distance', type=float, help='distance from the coordinating ensemble of atoms along the miller index for the site (i. e. the distance from the slab itself)' ) +parser.add_argument('-pi','--put_inside', default=True, type=bool, help='whether to put the site inside the cell ' ) +parser.add_argument('-sr','--symm_reduce', type=float, default=0.1, help='symmetry reduction threshold' ) +parser.add_argument('-nr','--near_reduce', type=float, default=0.1, help='near reduction threshold' ) +parser.add_argument('-noh','--no_obtuse_hollow', type=bool, default=True, help='flag to indicate whether to include obtuse triangular ensembles in hollow sites' ) +parser.add_argument('-sel','--selective_dynamics', type=bool, default=True, help='create the selective dynamics options for VASP calculations') +parser.add_argument('-dyn','--dyn', type=float, default=3.50, help='Height for dynamical atoms selections') +parser.add_argument('-t','--type', type=str, help='Type of adsorption site based on the list' ) +parser.add_argument('-ad','--ad', type=str, help='Structure of adsorbate from file' ) +parser.add_argument('-all','--all', type=bool, default=False, help='Print all possible structures') + +opt = parser.parse_args(sys.argv[1:]) + +print('Begin searching for adsorption sites...') +# Defining the slab coordinate +slab_coord = Structure.from_file(opt.slab) + +# Searching the active sites +check_site = pa.AdsorbateSiteFinder(slab_coord, height=opt.height) +# Preparing the adsorbate molecules in xyz cartesian format +ad = st.Molecule.from_file(opt.ad) + +# Defining thke protocol for selective dynamics. Here you need to manually specify the height measured from the top of your slab structure. The default value is 3.50 Angstroms. +adsorbent = pa.AdsorbateSiteFinder(slab_coord, height=opt.dyn, selective_dynamics=opt.selective_dynamics) +adsorbent.slab.to(filename='adsorbent.vasp', fmt='poscar') +# Here, I assume that you want to generate one by one the adsorption types. The choices are 'ontop', 'hollow', and 'bridge' types. +if (opt.all == False): + sites = check_site.find_adsorption_sites(distance=opt.distance, put_inside=opt.put_inside, symm_reduce=opt.symm_reduce, near_reduce=opt.near_reduce, positions=[opt.type], no_obtuse_hollow=opt.no_obtuse_hollow) + site_coord = sites.get(opt.type) + index = 0 + site_all = [] + for site in site_coord: + adsorbed = adsorbent.add_adsorbate(ad, site, repeat=None, reorient=True) + adsorbed.to(filename='{}_{}.vasp'.format(opt.type,index), fmt='poscar') + index += 1 + site_all.append(site.tolist()) + # adsorbed = adsorbent.add_adsorbate(ad, site_all, repeat=None, reorient=True) + # adsorbed.to(filename='{}_all.vasp'.format(opt.type), fmt='poscar') + print('{}: {}'.format(opt.type, len(site_coord))) + print('Done for all possibilities of {} adsorption mode!'.format(opt.type)) +# The following if in case you want to generate all possible adsorption sites. +else: + sites = check_site.find_adsorption_sites(distance=opt.distance, put_inside=opt.put_inside, symm_reduce=opt.symm_reduce, near_reduce=opt.near_reduce, positions=['hollow','ontop','bridge'], no_obtuse_hollow=opt.no_obtuse_hollow) + hollow_coord = sites.get('hollow') + bridge_coord = sites.get('bridge') + ontop_coord = sites.get('ontop') + hollow_ind = 0 + bridge_ind = 0 + ontop_ind = 0 + + for site in hollow_coord: + adsorbed = adsorbent.add_adsorbate(ad, site, repeat=None, reorient=True) + elements = adsorbed.types_of_specie + element = [str(x) for x in elements] + sorted_ads = adsorbed.get_sorted_structure(key=lambda x: element.index(str(x.specie))) + sorted_ads.to(filename='hollow_{}.vasp'.format(hollow_ind), fmt='poscar') + hollow_ind += 1 + for site in ontop_coord: + adsorbed = adsorbent.add_adsorbate(ad, site, repeat=None, reorient=True) + elements = adsorbed.types_of_specie + element = [str(x) for x in elements] + sorted_ads = adsorbed.get_sorted_structure(key=lambda x: element.index(str(x.specie))) + sorted_ads.to(filename='ontop_{}.vasp'.format(ontop_ind), fmt='poscar') + ontop_ind += 1 + for site in bridge_coord: + adsorbed = adsorbent.add_adsorbate(ad, site, repeat=None, reorient=True) + elements = adsorbed.types_of_specie + element = [str(x) for x in elements] + sorted_ads = adsorbed.get_sorted_structure(key=lambda x: element.index(str(x.specie))) + sorted_ads.to(filename='bridge_{}.vasp'.format(bridge_ind), fmt='poscar') + bridge_ind += 1 + print('###############THE LIST OF ADSORPTION SITES####################') + print('hollow:{}, bridge:{}, ontop:{}'.format(len(hollow_coord), len(bridge_coord), len(ontop_coord))) + print('Done for all possibilities of adsorption modes!') diff --git a/bin/cmmde_gen2xyz.rb b/bin/cmmde_gen2xyz.rb new file mode 100755 index 0000000..caab4c6 --- /dev/null +++ b/bin/cmmde_gen2xyz.rb @@ -0,0 +1,60 @@ +#!/usr/bin/env ruby + +require 'matrix' + + +genfile = ARGV[0] + +type = "C" + +symbols = [] +index = [] +coords = [] +nat = 0 + +lat_vector = [] + +File.open(genfile, "r") do |file| + line = file.gets + arr = line.split + if arr.size > 1 + type = arr[1] + end + nat = arr[0].to_i + symbols = file.gets.split + (1..nat).each do |i| + line = file.gets + arr = line.split + index << arr[1].to_i + coords << Vector.elements(arr[2..4].map{|x| x.to_f}) + end + if ( type.upcase != "C") + file.gets + (1..3).each do |i| + arr = file.gets.split.map{|x| x.to_f} + lat_vector << Vector.elements(arr) + end + end +end + + +puts nat +puts +if type.upcase == "C" + (1..nat).each do |i| + puts [symbols[index[i-1]-1], coords[i-1].to_a].to_a.join(" ") + end +elsif type.upcase == "F" + (1..nat).each do |i| + puts [symbols[index[i-1]-1], (coords[i-1][0]*lat_vector[0]+coords[i-1][1]*lat_vector[1]+coords[i-1][2]*lat_vector[2]).to_a.map{|x| "%16.12f"%x}].join(" ") + end +elsif type.upcase == "S" + (1..nat).each do |i| + puts [symbols[index[i-1]-1], coords[i-1].to_a.map{|x| "%16.12f"%x}.join(" ")].to_a.join(" ") + end +end +if ( type.upcase != "C") +puts "TV #{lat_vector[0].to_a.map{|x| "%16.12f"%x}.join(" ")}" +puts "TV #{lat_vector[1].to_a.map{|x| "%16.12f"%x}.join(" ")}" +puts "TV #{lat_vector[2].to_a.map{|x| "%16.12f"%x}.join(" ")}" +end diff --git a/bin/cmmde_poscar2gen.rb b/bin/cmmde_poscar2gen.rb new file mode 100755 index 0000000..d9c1994 --- /dev/null +++ b/bin/cmmde_poscar2gen.rb @@ -0,0 +1,81 @@ +#!/usr/bin/env ruby + + +require 'matrix' + +lines = [] +while line = gets + lines << line +end + + +title = lines.shift + +factor = lines.shift.to_f +basis_vectors = [] +3.times do + basis_vectors << lines.shift +end + +basis = basis_vectors.map{|x| x.split.map{|y| y.to_f}} + +typenames = lines.shift.split +nats = lines.shift.split.map{|x|x.to_i} + + +selective_dynamics = false + +if (lines[0].downcase().start_with?("selective")) + selective_dynamics = true + lines.shift +end + +mode_str = lines.shift +mode_type = "S" +if mode_str[0..0].upcase == "D" + mode_name = "Relative" + mode_type = "F" +else + mode_name = "Angstrom" +end + +coords = [] +nats.each_with_index do |n, i| + n.times do + line = lines.shift.split(" ") + coords << [i+1, line[0..2]] + end +end + + +final = basis.map{|line| (Vector.elements(line)*factor).to_a} + +nat = nats.inject(0){|sum,x| sum + x } + +puts "#{nat} #{mode_type}" +puts "#{typenames.join(" ")}" +coords.each_with_index do |line, j| + puts "#{j+1} #{line.join(" ")}" +end + +puts "0.0 0.0 0.0" +final.each do |line| + puts line.map{|x| "%20.14f" % x}.join(" ") +end +exit + +puts " + TypeNames = { #{typenames.join(" ") } } + TypesAndCoordinates [#{mode}] = { +" + coords.each do |line| + puts " #{line.join(" ")}" + end +puts " } + Periodic = Yes + LatticeVectors [Angstrom] = { +" +puts " } +" + + diff --git a/bin/cmmde_xyz2poscar.rb b/bin/cmmde_xyz2poscar.rb new file mode 100755 index 0000000..c7ed7c4 --- /dev/null +++ b/bin/cmmde_xyz2poscar.rb @@ -0,0 +1,90 @@ +#!/usr/bin/env ruby + +require 'ostruct' + +input_file = ARGV[0] + +def parsexyz(infile) + + res = OpenStruct.new + res.coords = [] + res.symbols = [] + res.natoms = 0 + res.title = "POSCAR" + res.tv = [] + res.succ = true + res.nats = [] + + counting_map = {} + counting_map.default = 0 + + natoms = infile.gets.split[0].to_i + title = infile.gets + natoms.times do + line = infile.gets + arr = line.split + res.symbols << arr[0] + res.coords << arr + counting_map[arr[0]] += 1 + end + 3.times do + if line = infile.gets and line.include?("TV") + res.tv << line.split(" ")[1..-1] + else + res.tv = [ [20.0, 0.0, 0.0], [0.0, 20.0, 0.0], [0.0, 0.0, 20.0] ] + break + end + end + res.symbols.uniq! + res.symbols.each do |sym| + res.nats << counting_map[sym] + end + return res +end + + +def writePOSCAR(res) + if (res.title.size == 0) + puts "POSCAR" + else + puts res.title + end + puts 1.0 + (0..2).each do |i| + puts res.tv[i].map{|x| "%16.12f" % x}.join(" ") + end + puts res.symbols.join(" ") + puts res.nats.join(" ") + puts "Cart" + res.coords.each do |line| + puts "#{line[1..-1].map{|x| "%16.12f" % x}.join(" ")} #{line[0]}" + end +end + + + + +File.open(input_file) do |infile| + num = 0 + last_obj = OpenStruct.new + while infile.eof? == false + obj = parsexyz(infile) + num += 1 + if obj.succ + last_obj = obj +# last_obj.marshal_load(obj.marshal_dump()) + end + end + writePOSCAR(last_obj) +end +exit + + +File.open(output_file, "w") do |outfile| + + outfile.puts [natoms, "C"].join(" ") + outfile.puts symbols.join(" ") + lines.each_with_index do |line, index| + outfile.puts [index+1, symbols.index(line[0])+1, line[1..3]].join(" ") + end +end diff --git a/bin/cmmdepost.py b/bin/cmmdepost.py new file mode 100755 index 0000000..6bee52e --- /dev/null +++ b/bin/cmmdepost.py @@ -0,0 +1,1310 @@ +#!/usr/bin/env python3 +import os +import sys +import argparse +import re +from matplotlib import colors +import numpy as np +import matplotlib.pyplot as plt +import matplotlib +from prettytable import PrettyTable +matplotlib.use('PS') +#matplotlib.rc('text', usetex=True) +#matplotlib.use('Qt5agg') +from cmmde_msd_com import msd_com, msd_fit +from cmmde_rdf import rdf +from cmmde_dock import checkopt + +parser = argparse.ArgumentParser(description='Program Analisis Hasil Perhitungan Dalam MOWS CMMD 2021') +parser.add_argument('-j','--job',type=str,default='None',help='Jenis perhitungan yang dilakukan. Pilihan: sp, opt, thermo, ir, reax, msd_com, msd, msd_fit rdf, td.') +parser.add_argument('-m', '--method', type=str, default='XTB2', help='Metode yang digunakan dalam perhitungan.') +parser.add_argument('-i','--input',type=str,default='geom.xyz',help='Koordinat awal dalam format .xyz (hanya diperlukan untuk program DCDFTBMD) saat optimasi geometri.') +parser.add_argument('-s', '--software', type=str, default='orca',help='Jenis software yang digunakan. Pilihan: orca, dcdftb, dftb+.') +parser.add_argument('-irx','--inputreaction',type=str, default='None', help='Input reaksi kimia') +parser.add_argument('-t','--temp',type=float,default=298.15, help='Suhu yang digunakan dalam perhitungan frekuensi dan termokimia') +parser.add_argument('-traj','--traject',type=str,default='traject.xyz',help='File trayektori dinamika molekul dalam format .xyz') +parser.add_argument('-l', '--latt', type=str, default='cmmd.in', help='Ukuran rusuk sel satuan.') +parser.add_argument('-start', '--start', type=int, default=0, help='Titik acuan dalam bilangan bulat. Default = 0.') +parser.add_argument('-end','--end', type=int, default=-1, help='Titik ahir pembacaan trayektori') +parser.add_argument('-msd','--msd',type=str, default='msd.out', help='File berisikan MSD keluaran cmmdepost.py -j msdcom.') +parser.add_argument('-dt','--dt',type=float,default=0.5, help='Time step yang didefinisikan selama simulasi berlangsung.') +parser.add_argument('-n', '--noheader', action="store_true",help='Mendefinisikan apakah file mengandung header atau tidak. Default file msd.out mengandung header berupa #.') +parser.add_argument('-g', '--groups', type=str, help='Molekul didefinisikan dengan Nama*JumlahAtom*JumlahMolekul. Contoh NAP*1*2:DMF*1*20.') +parser.add_argument('-r', '--range', default=10.0, type=float,help='Jarak terjauh pengukuran RDF') +parser.add_argument('-p', '--pair', type=str, help='Pasangan atom, misalnya "O-O" untuk pasangan atom O-O') +parser.add_argument('-res','--resolution',default=0.01, type=float, help='Resolusi untuk plot histogram atau RDF') +# Metadinamika +parser.add_argument('-metafreq','--metafreq',type=int,default=100, help='Dalam berapa step sekali potensial Gaussian ditambahkan?') +parser.add_argument('-fesstart','--fesstart',type=float,default=0, help='Titik minimum CV. Default = 0.') +parser.add_argument('-fesend','--fesend',type=float,default=1, help='Titik maksimum CV. Default = 1.') +parser.add_argument('-fesbin','--fesbin',type=float,default=0.01,help='Selang CV. Default = 0.01') +parser.add_argument('-cv','--cvtype',type=str,default='coordnum',help='Pilihan collective variable (CV) yang digunakan. Pilihan: coordnum, distance, angle, dihedral, distancediff, distanceadd, meandistance, pointplanedistance.') +parser.add_argument('-ngaus','--ngaus',type=int,help='Jumlah Gaussian yang didepositkan') +parser.add_argument('-nlig','--nligands',type=int,help='Jumlah ligan yang akan didocking.') +parser.add_argument('-nr','--nroots',type=int,default=5,help='Jumlah keadaan tereksitasi.') +parser.add_argument('-pts','--points',type=int,default=300,help='Jumlah titik untuk plot UV.') +# Analisis DOS +parser.add_argument('-pdos','--pdos',type=str,help='File DOS parsial hasil perhitungan DFTB+') +parser.add_argument('-xlabel','--xlabel',type=str,default='x',help='Label sumbu-x dalam sebuah plot') +parser.add_argument('-ylabel','--ylabel',type=str,default='y',help='Label sumbu-y dalam sebuah plot') +parser.add_argument('-file','--file',type=str,help='Nama file yang akan diplot') +parser.add_argument('-np','--nproc',type=int,default=1,help='Jumlah prosesor yang digunakan.') +parser.add_argument('-grid','--grid',type=str,default='FINE',help='Jenis grid yang akan dibangun untuk perhitungan NCI. Pilihan: FINE (default), COARSE, dan ULTRAFINE.') +# Analisis terkait perhitungan Quantum Espresso +parser.add_argument('-outdir','--outdir',type=str,default='./out',help='Folder tempat menyimpan output.') +parser.add_argument('-emin','--emin',type=float,default=-9.0,help='Batas minimum nilai keadaan elektronik pada DOS.') +parser.add_argument('-emax','--emax',type=float,default=16.0,help='Batas maksimum nilai keadaan elektronik pada DOS.') + +opt = parser.parse_args(sys.argv[1:]) + +# Berbagai faktor konversi +Ha2kcal = 627.5096080305927 +ev2kcal = 23.060541945329334 +Ha2kj = 2625.5 +ev2kj = 96 +# Analisis Output + +if opt.job == 'sp' and opt.software == 'orca' and not (opt.method == 'XTB' or opt.method == 'XTB2'): + if os.path.isfile('cmmd.out'): + with open('cmmd.out','r') as f: + for line in f: + if "Total Energy" in line: + arr= line.split() + Energy = float(arr[3]) + + print('Energi total molekul: {} Hartree = {:.2f} kJ/mol'.format(Energy,Energy*Ha2kj)) + else: + print("Mohon menunggu hingga perhitungan anda selesai.") + exit + +elif opt.job == 'sp' and opt.software == 'orca': + if os.path.isfile('cmmd.out'): + with open('cmmd.out','r') as f: + for line in f: + if "TOTAL ENERGY" in line: + arr= line.split() + Energy = float(arr[3]) + if "GRADIENT NORM" in line: + arr = line.split() + Gradient = float(arr[3]) + if "HOMO-LUMO GAP" in line: + arr = line.split() + Egap = float(arr[3]) + + print('Energi total molekul: {} Hartree = {:.2f} kJ/mol'.format(Energy,Energy*Ha2kj)) + print('Norm Gradien: {} Hartree/a0 = {:.2f} kJ/mol/a0'.format(Gradient,Gradient*Ha2kj)) + print('HOMO-LUMO gap: {:.2f} eV = {:.2f} kJ/mol'.format(Egap,Egap*ev2kj)) + else: + print("Mohon menunggu hingga perhitungan anda selesai.") + exit + +if opt.job == 'opt' and opt.software == 'orca': + Energy = [] + Gradient = [] + if os.path.isfile('cmmd.out'): + with open('cmmd.out','r') as f: + for line in f: + if "Current Energy" in line: + arr = line.split() + Energy.append(float(arr[3])) + if "Current gradient" in line: + arr = line.split() + Gradient.append(float(arr[4])) + Optstep = range(0,len(Energy)) + + with open('cmmd.out','r') as f: + lines = f.readlines() + occ = [] + energy = [] + for index,line in enumerate(lines): + if 'Basis Dimension' in line: + arr = line.split() + NBas = int(arr[4]) + if 'ORBITAL ENERGIES' in line: + for i in range(NBas): + arr = lines[index+i+4].split() + occ.append(arr[1]) + energy.append(float(arr[3])) + Eocc = [] + Evir = [] + for energy in energy: + if energy > 0: + Evir.append(energy) + if energy < 0: + Eocc.append(energy) + E_HOMO = max(Eocc) + E_LUMO = min(Evir) + print('######INFORMASI ENERGI HOMO & LUMO######') + print('Energi HOMO = {:.2f} eV'.format(E_HOMO)) + print('Energi LUMO = {:.2f} eV'.format(E_LUMO)) + print('Gap HOMO-LUMO = {:.2f} eV'.format(E_LUMO-E_HOMO)) + + with open('optimized.dat','w') as fout: + print("#Step Energy Gradient", file=fout) + for optstep,energy,gradient in zip(Optstep,Energy,Gradient): + print("{} {} {}".format(optstep,energy,gradient),file=fout) + + ## Plotting + with open('optimized.gp','w') as fout: + print("""set terminal pdf +set output "optimized.pdf" +set title "Energy Vs. Optimization Step" +set xlabel "Optimization Step" +set xtics 1 +set ylabel "Energy [Hartree]" +set style line 1 \\ + linecolor rgb '#0060ad' \\ + linetype 1 linewidth 2 \\ + pointtype 7 pointsize 1.5 + +plot 'optimized.dat' using 1:2 notitle with linespoints linestyle 1""",file=fout) + + os.system('gnuplot optimized.gp') + else: + print("Mohon menunggu hingga perhitungan anda selesai.") + exit + +if opt.job == 'ir' and opt.software == 'orca': + def gaussband(x,band,strength,stdev): + bandshape=1.3062974e8 * (strength / (1e7/stdev)) * np.exp(-(((1.0/x)-(1.0/band))/(1.0/stdev))**2) + return bandshape + + Freq = [] + Int = [] + NFreq = 0 + if os.path.isfile('cmmd.out'): + with open('cmmd.out','r') as f: + lines = f.readlines() + + for index,line in enumerate(lines): + if "The total number of vibrations considered is" in line: + arr = line.split() + NFreq += int(arr[7]) + for index,line in enumerate(lines): + if "Total enthalpy" in line: + arr = line.split() + Enthalpy = float(arr[3]) + if "Final Gibbs free energy" in line: + arr = line.split() + Gibbs = float(arr[5]) + if "Total entropy" in line: + arr = line.split() + Entropy = float(arr[4]) + if "Temperature" in line: + arr = line.split() + Temperature = float(arr[2]) + if "IR SPECTRUM" in line: + for i in range(NFreq): + arr = lines[index+6+i].split() + Freq.append(float(arr[1])) + Int.append(float(arr[2])) + x = np.linspace(500,4000,5000) + composite = 0 + for count,peak in enumerate(Freq): + thispeak = gaussband(x,peak,Int[count],1e5) + composite+=thispeak + + fig,ax = plt.subplots() + ax.plot(x,composite,color='blue') + ax.tick_params(direction='in') + plt.grid(linestyle=':') + plt.xlim(500,4000) + plt.ylim(0,) + plt.xlabel('Wavenumbers [cm$^{-1}$]') + plt.ylabel('Absorbance') + plt.savefig('IR.pdf',dpi=1200,format='pdf') + + with open('IR_fit.dat','w') as fout: + for x,y in zip(x,composite): + print(x,y,file=fout) + + else: + print("Mohon menunggu hingga perhitungan anda selesai.") + exit + +if opt.job == 'thermo' and opt.software == 'orca': + + if os.path.isfile('cmmd.out'): + with open('cmmd.out','r') as f: + for line in f: + if "Total enthalpy" in line: + arr = line.split() + Enthalpy = float(arr[3]) + if "Final Gibbs free energy" in line: + arr = line.split() + Gibbs = float(arr[5]) + if "Total entropy" in line: + arr = line.split() + Entropy = float(arr[4]) + if "Temperature" in line: + arr = line.split() + Temperature = float(arr[2]) + if "Non-thermal (ZPE)" in line: + arr = line.split() + ZPE = float(arr[3]) + if "Electronic energy" in line: + arr = line.split() + E_elec = float(arr[3]) + if "Thermal vibrational correction" in line: + arr = line.split() + Evib = float(arr[4]) + if "Thermal rotational correction" in line: + arr = line.split() + Erot = float(arr[4]) + if "Thermal translational correction" in line: + arr = line.split() + Etrans = float(arr[4]) + if opt.method == 'XTB2' or opt.method == 'XTB': + E_HOMO = 0 + E_LUMO = 0 + with open('cmmd.out','r') as f: + for line in f: + if '(HOMO)' in line: + arr = line.split() + E_HOMO += float(arr[3]) + if "(LUMO)" in line: + arr = line.split() + E_LUMO += float(arr[2]) + print('######INFORMASI ENERGI HOMO & LUMO######') + print('Energi HOMO = {:.2f} eV'.format(E_HOMO)) + print('Energi LUMO = {:.2f} eV'.format(E_LUMO)) + print('Gap HOMO-LUMO = {:.2f} eV'.format(E_LUMO-E_HOMO)) + print('') + + else: + with open('cmmd.out','r') as f: + lines = f.readlines() + occ = [] + energy = [] + for index,line in enumerate(lines): + if 'Basis Dimension' in line: + arr = line.split() + NBas = int(arr[4]) + if 'ORBITAL ENERGIES' in line: + for i in range(NBas): + arr = lines[index+i+4].split() + occ.append(arr[1]) + energy.append(float(arr[3])) + Eocc = [] + Evir = [] + for energy in energy: + if energy > 0: + Evir.append(energy) + if energy < 0: + Eocc.append(energy) + E_HOMO = max(Eocc) + E_LUMO = min(Evir) + print('######INFORMASI ENERGI HOMO & LUMO######') + print('Energi HOMO = {:.2f} eV'.format(E_HOMO)) + print('Energi LUMO = {:.2f} eV'.format(E_LUMO)) + print('Gap HOMO-LUMO = {:.2f} eV'.format(E_LUMO-E_HOMO)) + print('') + + + print('######INFORMASI ENERGI ELEKTRONIK & KOREKSI TERMAL######') + print("Energi elektronik = {} Hartree = {} kJ/mol".format(E_elec,E_elec*Ha2kj)) + print("Zero point energy (ZPE) = {} Hartree = {} kJ/mol".format(ZPE,ZPE*Ha2kj)) + print("Koreksi termal vibrasi = {} Hartree = {} kJ/mol".format(Evib,Evib*Ha2kj)) + print("Koreksi termal rotasi = {} Hartree = {} kJ/mol".format(Erot,Erot*Ha2kj)) + print("Koreksi termal translasi = {} Hartree = {} kJ/mol".format(Etrans,Etrans*Ha2kj)) + print('Total koreksi termal = {} Hartree = {} kJ/mol'.format(Etrans+Evib+Erot,(Etrans+Evib+Erot)*Ha2kj)) + print('') + print('######INFORMASI BESARAN TERMOKIMIA######') + print("Entalpi (H) = {} Hartree = {} kj/mol".format(Enthalpy,Enthalpy*Ha2kj)) + print("Entropi (S) = {} Hartree/K = {} J/(mol K)".format(Entropy/Temperature,Entropy*Ha2kj/Temperature*1000)) + print("Energi bebas Gibbs (G) = {} Hartree = {} kJ/mol".format(Gibbs,Gibbs*Ha2kj)) + + else: + print("Mohon menunggu hingga perhitungan anda selesai.") + exit + +### Opsi untuk print hanya HOMO-LUMO energi +if opt.job == 'gap' and ('XTB' not in opt.method and 'XTB2' not in opt.method) and opt.software == 'orca': + with open('cmmd.out','r') as f: + lines = f.readlines() + occ = [] + energy = [] + for index,line in enumerate(lines): + if 'Basis Dimension' in line: + arr = line.split() + NBas = int(arr[4]) + if 'ORBITAL ENERGIES' in line: + for i in range(NBas): + arr = lines[index+i+4].split() + occ.append(arr[1]) + energy.append(float(arr[3])) + Eocc = [] + Evir = [] + for energy in energy: + if energy > 0: + Evir.append(energy) + if energy < 0: + Eocc.append(energy) + E_HOMO = max(Eocc) + E_LUMO = min(Evir) + print('######INFORMASI ENERGI HOMO & LUMO######') + print('Energi HOMO = {:.2f} eV'.format(E_HOMO)) + print('Energi LUMO = {:.2f} eV'.format(E_LUMO)) + print('Gap HOMO-LUMO = {:.2f} eV'.format(E_LUMO-E_HOMO)) +if opt.job == 'gap' and ('XTB' in opt.method or 'XTB2' in opt.method) and opt.software == 'orca': + E_HOMO = [] + E_LUMO = [] + with open('cmmd.out','r') as f: + for line in f: + if '(HOMO)' in line: + arr = line.split() + E_HOMO.append(float(arr[3])) + if '(LUMO)' in line: + arr = line.split() + E_LUMO.append(float(arr[2])) + E_gap = E_LUMO[-1] - E_HOMO[-1] + print('######INFORMASI ENERGI HOMO & LUMO######') + print('Energi HOMO = {:.2f} eV'.format(E_HOMO[-1])) + print('Energi LUMO = {:.2f} eV'.format(E_LUMO[-1])) + print('Gap HOMO-LUMO = {:.2f} eV'.format(E_gap)) + +if opt.job == 'td' and opt.software == 'orca': + with open('cmmd.out','r') as f: + lines = f.readlines() + occ = [] + energy = [] + for index,line in enumerate(lines): + if 'Basis Dimension' in line: + arr = line.split() + NBas = int(arr[4]) + if 'ORBITAL ENERGIES' in line: + for i in range(NBas): + arr = lines[index+i+4].split() + occ.append(arr[1]) + energy.append(float(arr[3])) + Eocc = [] + Evir = [] + for energy in energy: + if energy > 0: + Evir.append(energy) + if energy < 0: + Eocc.append(energy) + E_HOMO = max(Eocc) + E_LUMO = min(Evir) + print('######INFORMASI ENERGI HOMO & LUMO######') + print('Energi HOMO = {:.2f} eV'.format(E_HOMO)) + print('Energi LUMO = {:.2f} eV'.format(E_LUMO)) + print('Gap HOMO-LUMO = {:.2f} eV'.format(E_LUMO-E_HOMO)) + + + # A sqrt(2) * standard deviation of 0.4 eV is 3099.6 nm. 0.1 eV is 12398.4 nm. 0.2 eV is 6199.2 nm. + stdev = 4132.806433333334 + # For Lorentzians, gamma is half bandwidth at half peak height (nm) + gamma = 12.5 + # Excitation energies dalam nm + #bands = [330,328,328,308,290,290,288,283,276,270,268] + bands = [] + fosc = [] + with open("cmmd.out", 'r') as f: + for line in f: + if 'ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS' in line: + next(f) + next(f) + next(f) + next(f) + for i in range(opt.nroots): + arr = next(f).split() + bands.append(float(arr[2])) + fosc.append(float(arr[3])) + + #f = [7.90e-7,0.00,7.16e-4,1.02e-2,1.38e-6,2.94e-7,0.00,8.86e-4,1.54e-5,1.25e-2,9.31e-3] + if len(bands) != len(fosc): + print('Jumlah panjang gelombang tidak sama dengan jumlah oscillator strength') + sys.exit() + + def KurvaGaussian(x, band, strength, stdev): + "Memproduksi kurva Gaussian" + bandshape = 1.3062974e8 * (strength / (1e7/stdev)) * np.exp(-(((1.0/x)-(1.0/band))/(1.0/stdev))**2) + # Definisi di atas diambil dari P. J. Stephens, N. Harada, Chirality 22, 229 (2010) + return bandshape + + def lorentzBand(x, band, strength, stdev, gamma): + "Memproduksi kurva Lorentzian" + bandshape= 1.3062974e8 * (strength / (1e7/stdev)) * ((gamma**2)/((x - band)**2 + gamma**2)) + return bandshape + + x = np.linspace(opt.start, opt.end, opt.points) + + composite = 0 + for count, peak in enumerate(bands): + PuncakIni = KurvaGaussian(x, peak, fosc[count], stdev) + composite += PuncakIni + + composite = np.array(composite) + + fig,ax = plt.subplots() + ax.plot(x, composite,color='blue') + plt.xlim(opt.start,opt.end) + plt.xlabel('$\lambda$ [nm]') + plt.ylabel('$\epsilon$ [L mol$^{-1}$cm$^{-1}$]') + # plt.ticklabel_format(style="sci",scilimits=(0,0)) + plt.savefig('plot_uv.pdf') + +if opt.job == 'td' and opt.software == 'dcdftb': + nroots = 0 + with open('cmmd.out','r') as f: + for line in f: + if 'Excitation Energy' in line: + arr = line.split() + print("Gap HOMO-LUMO = {:.2f} eV".format(float(arr[3])*27.2114)) + from scipy.constants import h, c + wavelength = h*c/(float(arr[3])*4.35974e-18)*1e9 + print("Panjang gelombang serapan = {:.0f} nm".format(wavelength)) + if 'Number of states' in line: + arr = line.split() + nroots+=int(arr[4]) + print('Jumlah keadaan tereksitasi = {}'.format(nroots)) + + # A sqrt(2) * standard deviation of 0.4 eV is 3099.6 nm. 0.1 eV is 12398.4 nm. 0.2 eV is 6199.2 nm. + stdev = 4132.806433333334 + # For Lorentzians, gamma is half bandwidth at half peak height (nm) + gamma = 12.5 + # Excitation energies dalam nm + #bands = [330,328,328,308,290,290,288,283,276,270,268] + bands = [] + fosc = [] + with open("cmmd.out", 'r') as f: + for line in f: + if 'Energies' in line: + next(f) + next(f) + next(f) + for i in range(nroots): + arr = next(f).split() + bands.append(float(arr[1])) + if 'Strength' in line: + next(f) + for i in range(nroots): + arr = next(f).split() + fosc.append(float(arr[1])) + #f = [7.90e-7,0.00,7.16e-4,1.02e-2,1.38e-6,2.94e-7,0.00,8.86e-4,1.54e-5,1.25e-2,9.31e-3] + eVtoJoule = 1.60218e-19 + bands = np.array(bands) + from scipy.constants import h,c + bands = h*c/(bands*eVtoJoule)*1e9 + if len(bands) != len(fosc): + print('Jumlah panjang gelombang tidak sama dengan jumlah oscillator strength') + sys.exit() + + def KurvaGaussian(x, band, strength, stdev): + "Memproduksi kurva Gaussian" + bandshape = 1.3062974e8 * (strength / (1e7/stdev)) * np.exp(-(((1.0/x)-(1.0/band))/(1.0/stdev))**2) + # Definisi di atas diambil dari P. J. Stephens, N. Harada, Chirality 22, 229 (2010) + return bandshape + + def lorentzBand(x, band, strength, stdev, gamma): + "Memproduksi kurva Lorentzian" + bandshape= 1.3062974e8 * (strength / (1e7/stdev)) * ((gamma**2)/((x - band)**2 + gamma**2)) + return bandshape + + x = np.linspace(opt.start, opt.end, opt.points) + + composite = 0 + for count, peak in enumerate(bands): + PuncakIni = KurvaGaussian(x, peak, fosc[count], stdev) + composite += PuncakIni + + composite = np.array(composite) + + with open("uv.dat",'w') as f: + for i, j in zip(x,composite): + print(i,j,file=f) + + fig,ax = plt.subplots() + ax.plot(x, composite,color='blue') + plt.xlim(opt.start,opt.end) + plt.ylim(0,) + plt.xlabel('$\lambda$ [nm]') + plt.ylabel('$\epsilon$ [L mol$^{-1}$cm$^{-1}$]') + plt.ticklabel_format(style="sci",scilimits=(0,3)) + plt.savefig('plot_uv.pdf') + +if opt.job == 'msdcom': + msd_com(opt.groups,opt.traject,opt.start,opt.latt,opt.dt) + +if opt.job == 'msdfit': + msd_fit(opt.msd, opt.noheader,opt.start) + +if opt.job == 'reax' or opt.inputreaction != 'None': + Input = opt.inputreaction + Reaksi = Input.split('->') + Reaktan = Reaksi[0] + Reaktan = Reaktan.split('+') + + KoefisienReaktan = [] + reak = [] + for i in Reaktan: + coeff = re.split(r"(\d+)", i) + KoefisienReaktan.append(coeff[1]) + reak.append("".join(coeff[2:])) + KoefisienReaktan = [-int(i) for i in KoefisienReaktan] + Reaktan = reak + Produk = Reaksi[1] + Produk = Produk.split('+') + KoefisienProduk = [] + prod = [] + for i in Produk: + coeff = re.split(r"(\d+)", i) + KoefisienProduk.append(coeff[1]) + prod.append("".join(coeff[2:])) + KoefisienProduk = [int(i) for i in KoefisienProduk] + Produk = prod + E_reaktan = [] + zpe_reaktan = [] + E_cor_reaktan = [] + H_cor_reaktan = [] + G_cor_reaktan = [] + E_produk = [] + zpe_produk = [] + E_cor_produk = [] + H_cor_produk = [] + G_cor_produk = [] + H_reaktan = [] + G_reaktan = [] + H_produk = [] + G_produk = [] + for i in Reaktan: + with open('{}/cmmd.out'.format(i),'r') as f: + if opt.software == 'orca': + for line in f: + if "Total enthalpy" in line: + arr = line.split() + H_reaktan.append(float(arr[3])) + if "Final Gibbs free energy" in line: + arr = line.split() + G_reaktan.append(float(arr[5])) + if "Total thermal energy" in line: + arr = line.split() + E_reaktan.append(float(arr[3])) + if opt.software == 'dcdftb': + temp_ener = [] + for line in f: + if "Final" in line and "Energy" in line: + arr = line.split() + temp_ener.append(float(arr[4])) + if "Zero" in line: + arr = line.split() + zpe_reaktan.append(float(arr[4])) + if "Thermal correction to energy" in line: + arr = line.split() + E_cor_reaktan.append(float(arr[5])) + if "Thermal correction to enthalpy" in line: + arr = line.split() + H_cor_reaktan.append(float(arr[5])) + if "Thermal correction to Gibbs free energy" in line: + arr = line.split() + G_cor_reaktan.append(float(arr[7])) + E_reaktan.append(temp_ener[-1]) + + + for i in Produk: + with open('{}/cmmd.out'.format(i),'r') as f: + if opt.software == 'orca': + for line in f: + if "Total enthalpy" in line: + arr = line.split() + H_produk.append(float(arr[3])) + if "Final Gibbs free energy" in line: + arr = line.split() + G_produk.append(float(arr[5])) + if "Total thermal energy" in line: + arr = line.split() + E_produk.append(float(arr[3])) + if opt.software == 'dcdftb': + temp_ener = [] + for line in f: + if "Final" in line and "Energy" in line: + arr = line.split() + temp_ener.append(float(arr[4])) + if "Zero" in line: + arr = line.split() + zpe_produk.append(float(arr[4])) + if "Thermal correction to energy" in line: + arr = line.split() + E_cor_produk.append(float(arr[5])) + if "Thermal correction to enthalpy" in line: + arr = line.split() + H_cor_produk.append(float(arr[5])) + if "Thermal correction to Gibbs free energy" in line: + arr = line.split() + G_cor_produk.append(float(arr[7])) + E_produk.append(temp_ener[-1]) + + Koefisien = KoefisienReaktan + KoefisienProduk + Koefisien = np.array(Koefisien,dtype=int) + + if opt.software == 'orca': + H = H_reaktan + H_produk + H = np.array(H,dtype=float) + delta_H = (np.dot(H,Koefisien))*Ha2kj + E = E_reaktan + E_produk + E = np.array(E,dtype=float) + delta_E = (np.dot(E,Koefisien))*Ha2kj + print('Delta_E = {:.2f} kJ/mol'.format(delta_E)) + print('Delta_H = {:.2f} kJ/mol'.format(delta_H)) + G = G_reaktan + G_produk + G = np.array(G,dtype=float) + delta_G = (np.dot(G,Koefisien))*Ha2kj + print('Delta_G = {:.2f} kJ/mol'.format(delta_G)) + delta_S = (delta_H - delta_G)/opt.temp*1000 + print('Delta_S = {:.2f} J/(mol K)'.format(delta_S)) + if opt.software == 'dcdftb': + E = np.array(E_reaktan + E_produk, dtype=float) + + E_cor = np.array(E_cor_reaktan + E_cor_produk, dtype=float) + H_cor = np.array(H_cor_reaktan + H_cor_produk, dtype=float) + G_cor = np.array(G_cor_reaktan + G_cor_produk, dtype=float) + zpe = np.array(zpe_reaktan + zpe_produk, dtype=float) + delta_zpe = (np.dot(zpe,Koefisien))*Ha2kj + delta_El = (np.dot(E,Koefisien))*Ha2kj + delta_Ecor = (np.dot(E_cor,Koefisien))*Ha2kj + + delta_Hcor = (np.dot(H_cor,Koefisien))*Ha2kj + delta_Gcor = (np.dot(G_cor,Koefisien))*Ha2kj + delta_E = delta_El + delta_zpe + delta_Ecor + delta_H = delta_El + delta_zpe + delta_Hcor + delta_G = delta_El + delta_zpe + delta_Gcor + + print('Delta_E = {:.2f} kJ/mol'.format(delta_E)) + print('Delta_H = {:.2f} kJ/mol'.format(delta_H)) + print('Delta_G = {:.2f} kJ/mol'.format(delta_G)) + delta_S = (delta_H - delta_G)/opt.temp*1000 + print('Delta_S = {:.2f} J/(mol K)'.format(delta_S)) + +if opt.job == 'ts' and opt.software == 'orca': + Input = opt.inputreaction + Reaksi = Input.split('->') + Reaktan = Reaksi[0] + Reaktan = Reaktan.split('+') + KoefisienReaktan = [i[0] for i in Reaktan] + KoefisienReaktan = [-int(i) for i in KoefisienReaktan] + Reaktan = [i[1:] for i in Reaktan] + TS = Reaksi[1] + TS = TS.split('+') + KoefisienTS = [i[0] for i in TS] + KoefisienTS = [int(i) for i in KoefisienTS] + TS = [i[1:] for i in TS] + Produk = Reaksi[2] + Produk = Produk.split('+') + KoefisienProduk = [i[0] for i in Produk] + KoefisienProduk = [-int(i) for i in KoefisienProduk] + Produk = [i[1:] for i in Produk] + + H_reaktan = [] + H_TS = [] + H_produk = [] + + G_reaktan = [] + G_TS = [] + G_produk = [] + + E_reaktan = [] + E_TS = [] + E_produk = [] + + for i in Reaktan: + with open('{}/cmmd.out'.format(i),'r') as f: + for line in f: + if "Total enthalpy" in line: + arr = line.split() + H_reaktan.append(float(arr[3])) + if "Final Gibbs free energy" in line: + arr = line.split() + G_reaktan.append(float(arr[5])) + if "Total thermal energy" in line: + arr = line.split() + E_reaktan.append(float(arr[3])) + + for i in TS: + with open('{}/cmmd.out'.format(i),'r') as f: + for line in f: + if "Total enthalpy" in line: + arr = line.split() + H_TS.append(float(arr[3])) + if "Final Gibbs free energy" in line: + arr = line.split() + G_TS.append(float(arr[5])) + if "Total thermal energy" in line: + arr = line.split() + E_TS.append(float(arr[3])) + for i in Produk: + with open('{}/cmmd.out'.format(i),'r') as f: + for line in f: + if "Total enthalpy" in line: + arr = line.split() + H_produk.append(float(arr[3])) + if "Final Gibbs free energy" in line: + arr = line.split() + G_produk.append(float(arr[5])) + if "Total thermal energy" in line: + arr = line.split() + E_produk.append(float(arr[3])) + + Koefisien_forward = KoefisienReaktan + KoefisienTS + Koefisien_forward = np.array(Koefisien_forward,dtype=int) + Koefisien_backward = KoefisienProduk + KoefisienTS + Koefisien_backward = np.array(Koefisien_backward,dtype=int) + E_forward = E_reaktan + E_TS + E_forward = np.array(E_forward,dtype=float) + E_backward = E_produk + E_TS + E_backward = np.array(E_backward,dtype=float) + delta_E_forward = (np.dot(E_forward,Koefisien_forward))*Ha2kj + delta_E_backward = (np.dot(E_backward,Koefisien_backward))*Ha2kj + print('Ea_forward* = {:.2f} kJ/mol'.format(delta_E_forward)) + print('Ea_backward* = {:.2f} kJ/mol'.format(delta_E_backward)) + + H_forward = H_reaktan + H_TS + H_forward = np.array(H_forward,dtype=float) + H_backward = H_produk + H_TS + H_backward = np.array(H_backward,dtype=float) + delta_H_forward = (np.dot(H_forward,Koefisien_forward))*Ha2kj + delta_H_backward = (np.dot(H_backward,Koefisien_backward))*Ha2kj + print('Delta_H_forward* = {:.2f} kJ/mol'.format(delta_H_forward)) + print('Delta_H_backward* = {:.2f} kJ/mol'.format(delta_H_backward)) + + G_forward = G_reaktan + G_TS + G_forward = np.array(G_forward,dtype=float) + G_backward = G_produk + G_TS + G_backward = np.array(G_backward,dtype=float) + delta_G_forward = (np.dot(G_forward,Koefisien_forward))*Ha2kj + delta_G_backward = (np.dot(G_backward,Koefisien_backward))*Ha2kj + print('Delta_G_forward* = {:.2f} kJ/mol'.format(delta_G_forward)) + print('Delta_G_backward* = {:.2f} kJ/mol'.format(delta_G_backward)) + delta_S_forward = (delta_H_forward - delta_G_forward)/opt.temp*1000 + delta_S_backward = (delta_H_backward - delta_G_backward)/opt.temp*1000 + print('Delta_S_forward* = {:.2f} J/(mol K)'.format(delta_S_forward)) + print('Delta_S_backward* = {:.2f} J/(mol K)'.format(delta_S_backward)) + +if opt.job == 'opt' and opt.software == 'dcdftb': + Energy = [] + Gradient = [] + if os.path.isfile('cmmd.out'): + with open(opt.input,'r') as f: + Natom = int(next(f)) + with open('cmmd.out', 'r') as f: + koord = [] + lines = f.readlines() + for i,line in enumerate(lines): + if 'Final molecular coordinate [Angstrom]' in line: + for j in range(Natom): + koord.append(lines[i+5+j].strip('\n')) + with open('cmmd.xyz', 'w') as fout: + print(Natom,file=fout) + print('File generated by CMMDE output parser',file=fout) + for atom in koord: + print(atom, file=fout) + else: + print("Mohon menunggu hingga perhitungan anda selesai.") + exit + +if opt.job == 'rdf': + rdf(opt.traject,opt.latt,opt.pair,opt.range,opt.resolution) + +if opt.job == 'cv' and opt.software == 'dcdftb': + time = [] + cv = [] + gaus = [] + with open('biaspot','r') as f: + for line in f: + if "THIS RUN'S STEP NO.=" in line: + arr = line.split() + time.append(int(arr[9])/1000.) + if "GAUSSIAN BIAS POTENTIAL:" in line: + arr = line.split() + gaus.append(arr[3]) + if "Coordinate" in line: + arr = line.split() + cv.append(float(arr[2])) + + with open('cv.dat','w') as f: + for i,j in zip(time,cv): + print(i,j,file=f) + time = np.array(time) + # Plot Collective Variable + fig,ax = plt.subplots() + ax2 = ax.twiny() + ax.plot(time,cv,color='blue') + ax.tick_params(direction='in') + ax2.tick_params(direction='in') + + def tick_func(metafreq,step): + gauss = step/metafreq + return [int(x)-1 for x in gauss] + ax.set_xlim(time[0],time[-1]) + ax2.set_xlim(ax.get_xlim()) + newtics = np.arange(min(time),max(time),time[-1]/10) + ax2.set_xticks(newtics) + ax2.set_xticklabels(tick_func(opt.metafreq,newtics*1000)) + ax2.set_xlabel('Number of deposited Gaussian') + plt.grid(linestyle=':') + plt.yticks(np.arange(min(cv),max(cv),0.1)) + ax.set_xlabel('Time [ps]') + if opt.cvtype == 'coordnum': + ax.set_ylabel('Coordination Number') + if opt.cvtype == 'distance': + ax.set_ylabel('Distance [Angstroms]') + if opt.cvtype == 'angle': + ax.set_ylabel('Angle [degree]') + if opt.cvtype == 'dihedral': + ax.set_ylabel('Dihedral [degree]') + if opt.cvtype == 'distancediff': + ax.set_ylabel('Distance diff. [Angstroms]') + if opt.cvtype == 'distanceadd': + ax.set_ylabel('Distance add. [Angstroms]') + if opt.cvtype == 'meandistance': + ax.set_ylabel('Mean distance [Angstroms]') + if opt.cvtype == 'pointplanedistance': + ax.set_ylabel('Point plane distance [Angstroms]') + plt.savefig('cv.pdf',dpi=1200,format='pdf') + +if opt.job == 'fes' and opt.software == 'dcdftb': + fesdata = [] + with open('fes.dat','r') as f: + lines = f.readlines() + for index,line in enumerate(lines): + if 'FREE ENERGY SURFACE CONSISTING OF {} GAUSSIANS'.format(opt.ngaus) in line: + for i in range(int((opt.fesend-opt.fesstart)/opt.fesbin)+1): + fesdata.append(lines[index+1+i].strip()) + with open('fes_{}.dat'.format(opt.ngaus),'w') as f: + for i in fesdata: + print(i,file=f) + + with open('fes_{}.dat'.format(opt.ngaus),'r') as f: + cv = [] + fes = [] + for line in f: + arr = line.split() + cv.append(float(arr[0])) + fes.append(float(arr[1])) + fes = np.array(fes) + # Plot free energy surface + fig,ax = plt.subplots() + ax.plot(cv,fes*2625.5-min(fes*2625.5),color='blue') + ax.tick_params(direction='in') + + ax.set_xlim(cv[0],cv[-1]) + plt.grid(linestyle=':') + plt.ylabel('Free energy [kJ/mol]') + if opt.cvtype == 'coordnum': + plt.xlabel('Coordination Number') + if opt.cvtype == 'distance': + plt.xlabel('Distance [Angstroms]') + if opt.cvtype == 'angle': + plt.xlabel('Angle [degree]') + if opt.cvtype == 'dihedral': + plt.xlabel('Dihedral [degree]') + if opt.cvtype == 'distancediff': + plt.xlabel('Distance diff. [Angstroms]') + if opt.cvtype == 'distanceadd': + plt.xlabel('Distance add. [Angstroms]') + if opt.cvtype == 'meandistance': + plt.xlabel('Mean distance [Angstroms]') + if opt.cvtype == 'pointplanedistance': + plt.xlabel('Point plane distance [Angstroms]') + plt.savefig('fes.pdf',dpi=1200,format='pdf') + +if opt.job == 'barrier' and opt.software == 'dcdftb': + from scipy.signal import argrelextrema + kJ2eV = 1.0364e-2 + x = [] + y = [] + with open('fes_{}.dat'.format(opt.ngaus),'r') as f: + for line in f: + arr = line.split() + x.append(float(arr[0])) + y.append(float(arr[1])) + x = np.array(x) + y = np.array(y) + sortid = np.argsort(x) + x = x[sortid] + y = y[sortid] + + maxm = argrelextrema(y, np.greater) + minm = argrelextrema(y, np.less) + maxval = [float(i) for i in y[maxm]] + minval = [float(i) for i in y[minm]] + + # print('Minimum absis: {}'.format(x[minm])) + # print('Maximum absis: {}'.format(x[maxm])) + # print('Minimum ordinate: {}'.format(y[minm])) + # print('Maximum ordinate: {}'.format(y[maxm])) + + ###Activation barrier for forward and backward reactions + + if (len(minval) == 3): + # If exists two transition states + Ef1 = (maxval[1]-minval[2])*2625.5 # in kJ/mol + Ef2 = (maxval[0]-minval[1])*2625.5 + Eb1 = (maxval[0]-minval[0])*2625.5 + Eb2 = (maxval[1]-minval[1])*2625.5 + ##Now calculating delta G + deltaG = (minval[-1]-minval[0])*2625.5 # in kJ/mol + print('delta_G: {:.2f} kJ/mol ({:.2f} eV)'.format(deltaG, deltaG*kJ2eV)) + print('delta_G*(backward1): {:.2f} kJ/mol ({:.2f} eV)'.format(Ef1, Ef1*kJ2eV)) + print('delta_G*(backward2): {:.2f} kJ/mol ({:.2f} eV)'.format(Ef2, Ef2*kJ2eV)) + print('delta_G*(forward1): {:.2f} kJ/mol ({:.2f} eV)'.format(Eb1, Eb1*kJ2eV)) + print('delta_G*(forward2): {:.2f} kJ/mol ({:.2f} eV)'.format(Eb2, Eb2*kJ2eV)) + elif (len(minval) == 1): + Ef1 = (maxval[0]-minval[0])*2625.5 + Eb1 = (maxval[0]-y[0])*2625.5 + print('delta_G*(forward): {:.2f} kJ/mol ({:.2f} eV)'.format(Ef1, Ef1*kJ2eV)) + print('delta_G*(backward): {:.2f} kJ/mol ({:.2f} eV)'.format(Eb1, Eb1*kJ2eV)) + deltaG = (y[0]-minval[0])*2625.5 + print('delta_G: {:.2f} kJ/mol ({:.2f} eV)'.format(deltaG, deltaG*kJ2eV)) + else: + Ef1 = (maxval[0]-minval[1])*2625.5 # in kJ/mol + Ef2 = 0 + Eb1 = (maxval[0]-minval[0])*2625.5 + Eb2 = 0 + ##Now calculating delta G + deltaG = (minval[-1]-minval[0])*2625.5 # in kJ/mol + print('delta_G: {:.2f} kJ/mol ({:.2f} eV)'.format(deltaG, deltaG*kJ2eV)) + print('delta_G*(backward1): {:.2f} kJ/mol ({:.2f} eV)'.format(Ef1, Ef1*kJ2eV)) + print('delta_G*(backward2): {:.2f} kJ/mol ({:.2f} eV)'.format(Ef2, Ef2*kJ2eV)) + print('delta_G*(forward1): {:.2f} kJ/mol ({:.2f} eV)'.format(Eb1, Eb1*kJ2eV)) + print('delta_G*(forward2): {:.2f} kJ/mol ({:.2f} eV)'.format(Eb2, Eb2*kJ2eV)) + +if opt.job == 'rigiddock': + path = './' + files = [] + ligands = [] + scores = [] + vdw = [] + es = [] + rep = [] + rmsd = [] + mw = [] + for i in os.listdir(path): + if os.path.isdir(os.path.join(path,i)) and 'RigidDock' in i: + files.append(i) + for i in files: + ligands.append(i.split("RigidDock_")[1]) + with open('{}/rigid_scored.mol2'.format(i),'r') as f: + for line in f: + if 'Grid_Score:' in line: + arr = line.split() + scores.append(round(float(arr[2]),2)) + if 'Grid_vdw_energy:' in line: + arr = line.split() + vdw.append(round(float(arr[2]),2)) + if 'Grid_es_energy:' in line: + arr = line.split() + es.append(round(float(arr[2]),2)) + if 'Internal_energy_repulsive:' in line: + arr = line.split() + rep.append(round(float(arr[2]),2)) + if 'HA_RMSDh' in line: + arr = line.split() + rmsd.append(round(float(arr[2]),2)) + if 'Molecular_Weight' in line: + arr = line.split() + mw.append(round(float(arr[2]),2)) + if len(scores) < 20: + t = PrettyTable() + t.add_column("Ligands",ligands) + # t.add_column("Mw [g/mol]",mw) + t.add_column("Scores [kJ/mol]",scores) + t.add_column("VDW [kJ/mol]",vdw) + t.add_column("Elec. [kJ/mol]",es) + # t.add_column("Rep. [kJ/mol]",rep) + if len(rmsd) > 0: + t.add_column("RMSD [Angs.]",rmsd) + print(t.get_string(sortby="Scores [kJ/mol]")) + else: + with open('DockTable.dat','w') as f: + t = PrettyTable() + t.add_column("Ligands",ligands) + # t.add_column("Mw [g/mol]",mw) + t.add_column("Scores [kJ/mol]",scores) + t.add_column("VDW [kJ/mol]",vdw) + t.add_column("Elec. [kJ/mol]",es) + # t.add_column("Rep. [kJ/mol]",rep) + if len(rmsd) > 0: + t.add_column("RMSD [Angs.]",rmsd) + print(t.get_string(sortby="Scores [kJ/mol]"),file=f) +if opt.job == 'flexdock': + path = './' + files = [] + ligands = [] + scores = [] + vdw = [] + es = [] + rep = [] + mw = [] + rmsd = [] + for i in os.listdir(path): + if os.path.isdir(os.path.join(path,i)) and 'FlexDock' in i: + if os.path.exists('{}/flex_scored.mol2'.format(i)): + if os.stat('{}/flex_scored.mol2'.format(i)).st_size !=0: + files.append(i) + for i in files: + ligands.append(i.split("FlexDock_")[1]) + with open('{}/flex_scored.mol2'.format(i),'r') as f: + for line in f: + if 'Grid_Score:' in line: + arr = line.split() + scores.append(round(float(arr[2]),2)) + if 'Grid_vdw_energy:' in line: + arr = line.split() + vdw.append(round(float(arr[2]),2)) + if 'Grid_es_energy:' in line: + arr = line.split() + es.append(round(float(arr[2]),2)) + if 'Internal_energy_repulsive:' in line: + arr = line.split() + rep.append(round(float(arr[2]),2)) + if 'HA_RMSDh' in line: + arr = line.split() + rmsd.append(round(float(arr[2]),2)) + if 'Molecular_Weight' in line: + arr = line.split() + mw.append(round(float(arr[2]),2)) + if len(scores) < 20: + t = PrettyTable() + t.add_column("Ligands",ligands) + # t.add_column("Mw [g/mol]",mw) + t.add_column("Scores [kJ/mol]",scores) + t.add_column("VDW [kJ/mol]",vdw) + t.add_column("Elec. [kJ/mol]",es) + # t.add_column("Rep. [kJ/mol]",rep) + if len(rmsd) > 0: + t.add_column("RMSD [Angs.]",rmsd) + print(t.get_string(sortby="Scores [kJ/mol]")) + else: + with open('DockTable.dat','w') as f: + t = PrettyTable() + t.add_column("Ligands",ligands) + # t.add_column("Mw [g/mol]",mw) + t.add_column("Scores [kJ/mol]",scores) + t.add_column("VDW [kJ/mol]",vdw) + t.add_column("Elec. [kJ/mol]",es) + # t.add_column("Rep. [kJ/mol]",rep) + if len(rmsd) > 0: + t.add_column("RMSD [Angs.]",rmsd) + print(t.get_string(sortby="Scores [kJ/mol]"),file=f) + +if opt.job == 'checkopt' and opt.software == 'dock': + checkopt(opt.nligands) + +# Rescoring docking atau perhitungan lainnya yang melibatkan perhitungan satu titik menggunakan DCDFTB +if opt.job == 'dock' and opt.software == 'dcdftb': + Input = opt.inputreaction + Reaksi = Input.split('->') + Reaktan = Reaksi[0] + Reaktan = Reaktan.split('+') + KoefisienReaktan = [i[0] for i in Reaktan] + KoefisienReaktan = [-int(i) for i in KoefisienReaktan] + Reaktan = [i[1:] for i in Reaktan] + Produk = Reaksi[1] + Produk = Produk.split('+') + KoefisienProduk = [i[0] for i in Produk] + KoefisienProduk = [int(i) for i in KoefisienProduk] + Produk = [i[1:] for i in Produk] + + E_reaktan = [] + E_produk = [] + + for i in Reaktan: + with open('{}/cmmd.out'.format(i),'r') as f: + for line in f: + if "Final DC-DFTB-3rd Energy"in line: + arr = line.split() + E_reaktan.append(float(arr[4])) + elif "Final DFTB-3rd Energy" in line: + arr = line.split() + E_reaktan.append(float(arr[4])) + elif "Final SCC-DFTB Energy" in line: + arr = line.split() + E_reaktan.append(float(arr[4])) + + for i in Produk: + with open('{}/cmmd.out'.format(i),'r') as f: + for line in f: + if "Final DC-DFTB-3rd Energy" in line: + arr = line.split() + E_produk.append(float(arr[4])) + elif "Final DFTB-3rd Energy" in line: + arr = line.split() + E_produk.append(float(arr[4])) + elif "Final SCC-DFTB Energy" in line: + arr = line.split() + E_produk.append(float(arr[4])) + + Koefisien = KoefisienReaktan + KoefisienProduk + Koefisien = np.array(Koefisien,dtype=int) + E = E_reaktan + E_produk + E = np.array(E,dtype=float) + delta_E = (np.dot(E,Koefisien))*Ha2kj + print('Delta_E = {:.2f} kJ/mol'.format(delta_E)) + +if opt.job == 'opt' and opt.software == 'dftb': + os.system('cmmde_gen2poscar.py cmmd.gen > cmmd.vasp') +if opt.job == 'reax' and opt.software == 'dftb': + Input = opt.inputreaction + Reaksi = Input.split('->') + Reaktan = Reaksi[0] + Reaktan = Reaktan.split('+') + KoefisienReaktan = [i[0] for i in Reaktan] + KoefisienReaktan = [-int(i) for i in KoefisienReaktan] + Reaktan = [i[1:] for i in Reaktan] + Produk = Reaksi[1] + Produk = Produk.split('+') + KoefisienProduk = [i[0] for i in Produk] + KoefisienProduk = [int(i) for i in KoefisienProduk] + Produk = [i[1:] for i in Produk] + + E_reaktan = [] + E_produk = [] + + for i in Reaktan: + with open('{}/detailed.out'.format(i),'r') as f: + for line in f: + if "Total energy:"in line: + arr = line.split() + E_reaktan.append(float(arr[2])) + + for i in Produk: + with open('{}/detailed.out'.format(i),'r') as f: + for line in f: + if "Total energy:" in line: + arr = line.split() + E_produk.append(float(arr[2])) + + Koefisien = KoefisienReaktan + KoefisienProduk + Koefisien = np.array(Koefisien,dtype=int) + E = E_reaktan + E_produk + E = np.array(E,dtype=float) + delta_E = (np.dot(E,Koefisien))*Ha2kj + print('Delta_E = {:.2f} kJ/mol'.format(delta_E)) + +if opt.job == 'cell': + os.system('aflow --data < {}'.format(opt.input)) # Untuk menggunakan fitur ini, install aflow, wget http://aflow.org/install-aflow/install-aflow.sh + + +if opt.job == 'dos' and opt.software == 'dftb': + os.system('$DPTOOLS_DIR/dp_dos band.out dos_total.dat') + +if opt.job == 'pdos' and opt.software == 'dftb': + filename = opt.pdos.split('.out')[0] + os.system('$DPTOOLS_DIR/dp_dos -w {} {}.dat'.format(opt.pdos,filename)) +# Plot file x y sembarang dengan ekstensi .dat +if opt.job == 'plot': + x = [] + y = [] + with open(opt.file, 'r') as f: + for line in f: + arr = line.split() + x.append(float(arr[0])) + y.append(float(arr[1])) + x = np.array(x) + y = np.array(y) + fig,ax = plt.subplots() + ax.plot(x,y,color='blue') + ax.tick_params(direction='in') + # fig,ax = plt.subplots() + plt.grid(linestyle=':') + plt.ylim(0,max(y)) + # plt.xticks(np.arange(0,len(x)+1,25)) + # plt.yticks(np.arange(0,max(y),2)) + # ax.tick_params(direction='in') + + # ax.set_xlim(min(x),max(x)) + # ax.set_ylim(min(y),max(y)) + plt.ylabel(opt.ylabel) + plt.xlabel(opt.xlabel) + filename = opt.file.split('.dat')[0] + plt.savefig('{}.pdf'.format(filename),dpi=300,format='pdf') + +if opt.job == 'nci2d': + with open('cmmd.nci','w') as f: + print("""1 +cmmd.wfn +{} +RADIUS 0. 0. 0. 2. +RANGE 3 +-0.5 -0.02 +-0.02 0.02 + 0.02 0.5""".format(opt.grid),file=f) + with open('run_nci.sh','w') as f: + print("""#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export OMP_NUM_THREADS={} +cd $PWD +$NCI_COMMAND cmmd.nci""".format(opt.nproc),file = f) + os.system('sbatch run_nci.sh') + +if opt.job == 'nciplot': + with open('cmmd.gp','w') as f: + print("""set terminal pngcairo size 1000,1000 enhanced font 'Helvetica,20' +set encoding iso_8859_1 +set output 'nci.png' +set key +set ylabel 's(a.u.)' font "Helvetica, 30" +set xlabel 'sign({/Symbol l}_2){/Symbol r}(a.u.)' font "Helvetica, 30" +set pm3d map +# Define a color gradient palette used by pm3d +set palette defined (-0.04 "blue",0.00 "green", 0.04 "red") +set format y "% .2f" +set format x "% .2f" +set format cb "% -.2f" +set border lw 4 +set xtic -0.06,0.01,0.06 nomirror rotate font "Helvetica" +set ytic 0.0,0.25,1.0 nomirror font "Helvetica" +# set the color bar tics +set cbtic -0.06,0.01,0.06 nomirror font "Helvetica" +set xrange [-0.06:0.06] +set yrange [0.0:1.0] +# set the range of values which are colored using the current palette +set cbrange [-0.06:0.06] +plot 'cmmd.dat' u 1:2:1 w p lw 6 palette t '' """,file = f) + os.system('gnuplot cmmd.gp') + +if 'dos' in opt.job and opt.software == 'qe': + with open('cmmd.in','w') as f: + print("""DOS + prefix = 'cmmd_dos', + outdir = {}, + fildos = 'cmmd.dos', + emin = {}, + emax = {}, + /""".format(opt.outdir,opt.emin,opt.emax),file=f) + os.system("$QE_DOS_COMMAND < cmmd.in > cmmd.out") # Hasil perhitungan berupa cmmd.dos + +if 'charge' in opt.job and opt.software == 'qe': + with open("cmmd.in",'w') as f: + print("""&INPUTPP + outdir = {}, + prefix = 'cmmd_charge', + plot_num = 0, +/ +&PLOT + iflag = 3, + output_format = 6, + fileout = 'cmmd_rho.cube', + nx = 64, ny = 64, nz = 64, + /""".format(opt.outdir),file=f) + with open('run.sh','w') as fout: + print("""#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export OMP_NUM_THREADS=1 +cd $PWD +$QE_PP_COMMAND < cmmd.in > cmmd.out""",file=fout) + os.system('sbatch run.sh') + +if opt.job == 'opt' and opt.software == 'qe': + with open('cmmd.out', 'r') as f: + lines = f.readlines() + for i,line in enumerate(lines): + if "ATOMIC_POSITIONS" in line: + print(lines[i+1]) diff --git a/bin/cmmdepre.py b/bin/cmmdepre.py new file mode 100755 index 0000000..4540aa1 --- /dev/null +++ b/bin/cmmdepre.py @@ -0,0 +1,197 @@ +#!/usr/bin/env python3 +import os +import argparse +import sys +from cmmde_dftb import xyz2gen +import numpy as np +from cmmde_surface import surface +from cmmde_formats import read, write +from cmmde_dftb import xyz2gen +from cmmde_tools import sort +from cmmde_decahedron import Decahedron +from cmmde_icosahedron import Icosahedron +from cmmde_tetrahedron import Tetrahedron +from cmmde_cubic import FaceCenteredCubic, SimpleCubic, BodyCenteredCubic +import pymatgen.analysis.adsorption as pa +import pymatgen.core.structure as st +from pymatgen.core import Structure +import argparse +import sys +import warnings +warnings.filterwarnings("ignore") + +parser = argparse.ArgumentParser(description='CMMDEPRE: Program untuk modifikasi input file') +parser.add_argument('-i','--input', type=str, default='',help='Input geometri dalam berbagai format. Format yang didukung: .smi, .mol2, dan semua format yang didukung oleh openbabel.') +parser.add_argument('-j','--job', type=str, default='sp',help='Jenis pekerjaan yang dilakukan.') +parser.add_argument('-s','--size',type=str,help='Ukuran supersel yang ingin dibuat.') +parser.add_argument('-hkl','--hkl',type=str,help='Indeks Miller (hkl) permukaan yang akan dibuat.') +parser.add_argument('-v', '--vacuum', type=float, default=20, help='Tebal lapisan vakum yang dibuat (dalam angstrom). Default: 20 Angstrom.') +parser.add_argument('-n', '--layer', type=int, help='Jumlah lapisan permukaan atau klaster yang akan dibuat.') +parser.add_argument('-ads','--ads',type=str, help='File koordinat Cartesian berisikan molekul adsorbat') +parser.add_argument('-d','--distance',type=float,default=1.5,help='Jarak adsorbat dari lapisan teratas permukaan (Angstrom). Default: 1.5 Angstrom.') +parser.add_argument('-height','--height',type=float,default=2.0, help='Tebal lapisan sisi aktif (Angstrom). Default: 2.0.') +parser.add_argument('-dyn','--dyn',type=float,default=3.0, help='Tebal lapisan bawah permukaan yang dibuat kaku (Angstrom). Default: 3.0.') +parser.add_argument('-e', '--element', type=str, help='Unsur yang akan dibuat klaster' ) +parser.add_argument('-t', '--type', type=str, help='Tipe klaster yang akan dibuat. Pilihan: decahedron dan icosahedron') +parser.add_argument('-lc', '--lc', type=float, help='Panjang sel satuan kristal ruah jika dianggap kubus.' ) +# Setup untuk klaster decahedron +parser.add_argument('-npar', '--parallel', type=int, help='Jumlah atom pada sisi sejajar dengan ekuatorial.' ) +parser.add_argument('-nper', '--perpendicular', type=int, help='Jumlah atom pada sisi tegak lurus dengan ekuatorial.' ) +opt = parser.parse_args(sys.argv[1:]) + + +opt = parser.parse_args(sys.argv[1:]) + + +if opt.job == 'smi2xyz': + os.system("echo '{}' > geom.smi".format(opt.input)) + with open('run_babel.sh', 'w') as fout: + print("""#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export OMP_NUM_THREADS=1 +cd $PWD +obabel geom.smi -O geom.xyz --gen3d""",file=fout) + os.system('sbatch run_babel.sh') +if opt.job == 'mol2xyz' or opt.job == 'pdb2xyz': + with open('run_babel.sh', 'w') as fout: + print("""#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export OMP_NUM_THREADS=1 +cd $PWD +obabel {} -O geom.xyz""".format(opt.input),file=fout) + os.system('sbatch run_babel.sh') +if opt.job == 'gen2poscar': + from cmmde_gen2poscar import gen2poscar + gen2poscar(opt.input) + +if '.mol2' in opt.input and 'charge' in opt.job: + charges = [] + with open(opt.input,'r') as f: + lines = f.readlines() + Natom = int(lines[2].split()[0]) + for i in range(1,Natom+1): + charges.append(float(lines[7+i].split()[8])) + charges = np.array(charges) + print("Muatan total = {}".format(round(sum(charges)))) + +if opt.job == 'combinexyz': + xyz = opt.input.split(' ') + natom = 0 + coord = [] + for i in xyz: + with open(i, 'r') as f: + natom+=int(next(f)) + next(f) + for line in f: + coord.append(line.strip()) + with open('geom.xyz','w') as f: + print(natom,file=f) + print('Complex file generated by CMMDE',file=f) + for i in coord: + print(i,file=f) + +if opt.job == 'supercell': + cell = opt.size.split('x') + filename = opt.input.split('.')[0] + os.system('aflow --supercell={},{},{} < {} > {}_{}{}{}.vasp'.format(cell[0],cell[1],cell[2],opt.input,filename,cell[0],cell[1],cell[2])) + +if opt.job == 'surface': + hkl = [int(x) for x in str(opt.hkl)] + + bulk = read(opt.input) + + slab = surface(bulk, (hkl[0],hkl[1],hkl[2]), opt.layer, vacuum=opt.vacuum) + size = opt.size.split('x') + superslab = slab*(int(size[0]),int(size[1]),1) + superslab_sorted = sort(superslab) + + write('slab_{}{}{}.xyz'.format(hkl[0],hkl[1],hkl[2]), superslab_sorted) + # write('slab.vasp', slab*(int(size[0]),int(size[1]),1)) + x = [] + y = [] + z = [] + sym = [] + a1 = 0 + b1 = 0 + c1 = 0 + a2 = 0 + b2 = 0 + c2 = 0 + a3 = 0 + b3 = 0 + c3 = 0 + with open('slab_{}{}{}.xyz'.format(hkl[0],hkl[1],hkl[2]),'r') as f: + Natoms = int(next(f)) + lat = next(f).split('Lattice=')[1].split() + a1+=float(lat[0].strip('"')) + a2+=float(lat[1]) + a3+=float(lat[2]) + b1+=float(lat[3]) + b2+=float(lat[4]) + b3+=float(lat[5]) + c1+=float(lat[6]) + c2+=float(lat[7]) + c3+=float(lat[8].strip('"')) + xyz2gen('slab_{}{}{}.xyz'.format(hkl[0],hkl[1],hkl[2]),a1,a2,a3,b1,b2,b3,c1,c2,c3) + from cmmde_gen2poscar import gen2poscar + gen2poscar("in.gen") + os.system("mv in.vasp slab_{}{}{}.vasp".format(hkl[0],hkl[1],hkl[2])) + + +if opt.job == 'adsorb': + os.system('cmmde_adsorbate.py -s {} -ad {} -all true -dyn {} -height {} -d {}'.format(opt.input,opt.ads,opt.dyn, opt.height, opt.distance)) + +if opt.job == 'clusadsorb': + os.system('cmmde_xyz2poscar.rb {} > POSCAR'.format(opt.input)) + os.system('cmmde_adsorbate.py -s POSCAR -ad {} -all true -dyn {} -height {} -d {}'.format(opt.ads,opt.dyn, opt.height, opt.distance)) + +if opt.job == 'poscar2xyz': + os.system('cmmde_poscar2gen.rb {} > in.gen'.format(opt.input)) + filename = opt.input.split('.')[0] + os.system('cmmde_gen2xyz.rb in.gen > {}.xyz'.format(filename)) + +if opt.job == 'surfinfo': + moveatoms = [] + frozen = [] + index = 0 + with open(opt.input, 'r') as f: + next(f) + next(f) + next(f) + next(f) + next(f) + next(f) + next(f) + next(f) + next(f) + for line in f: + arr = line.split() + index += 1 + if (arr[3] == "T" and arr[4] == "T" and arr[5] == "T"): + moveatoms.append(index) + else: + frozen.append(index) + print('Serial Atom-atom beku:') + for i in frozen: + print(i, end=' ') + print('') + print('Serial Atom-atom aktif:') + for i in moveatoms: + print(i, end=' ') + print('') + +if opt.job == 'cluster': + if (opt.type == "icosahedron"): + struct = Icosahedron(opt.element,opt.layer, opt.lc) + struct.write("{}_{}_{}.xyz".format(opt.element,opt.type,opt.layer)) + if (opt.type == "decahedron"): + struct = Decahedron(opt.element,opt.perpendicular,opt.parallel,0,opt.lc) + struct.write("{}_{}_{}_{}.xyz".format(opt.element,opt.type,opt.parallel,opt.perpendicular)) + if (opt.type == "tetrahedron"): + struct = Tetrahedron(opt.element) diff --git a/cmmde_gui/cmmde_gui.py b/cmmde_gui/cmmde_gui.py new file mode 100755 index 0000000..c460d7d --- /dev/null +++ b/cmmde_gui/cmmde_gui.py @@ -0,0 +1,125 @@ +#!/usr/bin/env python3 +# pylint: disable=missing-function-docstring +from __future__ import print_function +import panel as pn + +from panel_chemistry.widgets import JSMEEditor +from panel.interact import interact +import os +import sys +from panel_chemistry.pane import NGLViewer +from panel_chemistry.pane.ngl_viewer import EXTENSIONS +import py3Dmol +from panel_chemistry.pane import Py3DMol +# from iodata import IOData + + +def test_can_construct(): + JSMEEditor() + + +def cmmde_gui(): + geom = '' + pn.extension("jsme", sizing_mode="stretch_width") + + editor = JSMEEditor(value = " ",height=500,format="smiles",subscriptions=['smiles']) + + + +# Terminal widget + terminal = pn.widgets.Terminal( + "Computational Molecular and Material Design Environment\n Authors:\n Universitas Pertamina\n Institut Teknologi Sumatera\n Masyarakat Komputasi Indonesia\n\n", + options = {"cursorBlink": True}, + height = 200, sizing_mode = 'stretch_width' + ) +# CMMDE software options + software_btn = pn.widgets.MultiSelect(name="Software selections",value=['Orca'],options=['Orca','GROMACS','Dcdftbmd','Quantum Espresso']) + software = {'Orca':'orca','GROMACS':'gromacs','Dcdftbmd':'dcdftb','Quantum Espresso':'qe'} + + + +# CMMDE job options + job_btn = pn.widgets.MultiChoice(name="Job selections",value=['Single point calculation'],options=['Single point calculation','Geometry optimization','Frequency calculation','Molecular dynamics','Metadynamics']) + job = {'Single point calculation':'sp','Geometry optimization':'opt','Frequency calculation':'freq','Molecular dynamics':'md','Metadynamics':'mtd'} +# CMMDE method options + method_btn = pn.widgets.MultiChoice(name="Method selections",value=['GFN2-xTB'],options=['GFN2-xTB','GFN1-xTB','DFTB2','DFTB2-gammah','DFTB3','DFTB3-diag']) + method = {'GFN2-xTB':'XTB2', 'GFN1-xTB':'XTB1','DFTB2':'DFTB2','DFTB2-gammah':'DFTB2_gammah','DFTB3':'DFTB3','DFTB3-diag':'DFTB3-diag'} + +# Name your molecule/material + Name_input = pn.widgets.TextInput(name="Molecule name") + +# CMMDE running button + Run_btn = pn.widgets.Button(name="Run CMMDE!",button_type='primary') + + def run(event): + os.makedirs(Name_input.value) + os.chdir(Name_input.value) + terminal.subprocess.run("cmmde.py","-i{}".format(editor.value),"-s{}".format(software[software_btn.value[0]]), "-j{}".format(job[job_btn.value[0]]), "-m{}".format(method[method_btn.value[0]])) + + Run_btn.on_click(run) +# Post calculations + post_btn = pn.widgets.MultiChoice(name="Post calculation",value=['Frequency calculation'], options=['Frequency calculation','Radial distribution function', 'Mean Square Displacement','Time-dependent calculation','Thermochemistry calculation']) + post_calc = {'Frequency calculation':'freq', 'Radial distribution function':'rdf','Mean Square Displacement':'msd','Time-dependent calculation':'td','Thermochemistry':'thermo'} + def post_calculation(event): + os.makedirs(post_calc[post_btn.value[0]]) + os.chdir(post_calc[post_btn.value[0]]) + if post_calc[post_btn.value[0]] == 'thermo' and software[software_btn.value[0]] == 'orca': + terminal.subprocess.run("cmmdepost.py","-j{}".format(post_calc[post_btn.value[0]]),"-s{}".format(software[software_btn.value[0]])) + else: + terminal.subprocess.run("cmmde.py","-i{}".format("../cmmd.xyz"),"-s{}".format(software[software_btn.value[0]]), "-j{}".format(post_calc[post_btn.value[0]]), "-m{}".format(method[method_btn.value[0]])) + runpost_btn = pn.widgets.Button(name="Run post calculation!",button_type='primary') + runpost_btn.on_click(post_calculation) +# Check the progress + def progress(event): + terminal.subprocess.run("squeue") + Progress_btn = pn.widgets.Button(name="Check calculation",button_type='primary') + Progress_btn.on_click(progress) + +# Visualize the results + xyzview = py3Dmol.view() + xyzview.setBackgroundColor('0xeeeeee') + xyzview.zoomTo() + xyzviewer = Py3DMol(xyzview, height=400, sizing_mode="stretch_width",name="CMMDE viewer") + def visualize(event): + with open('cmmd.xyz','r') as f: + xyz = f.read() + xyzview.addModel(xyz,'xyz') + xyzview.setStyle('stick') + xyzviewer.object = xyzview + + # xyzviewer.object = xyzview + + visual_btn = pn.widgets.Button(name="Visualize!", button_type='primary') + visual_btn.on_click(visualize) + + def set_background(color='0xeeeeee'): + xyzview.setBackgroundColor(color) + xyzviewer.param.trigger("object") + set_background("#e6f6ff") + + accent = "#0072B5" + + # background = pn.widgets.ColorPicker(value="#e6f6ff", name="Background") + # pn.bind(set_background, color=background, watch=True) + # def set_style(style="stick"): + # xyzview.setStyle({style: {}}) + # xyzview.zoomTo() + # xyzviewer.param.trigger("object") + + # set_style("stick") + # style=pn.widgets.RadioButtonGroup(value="stick", options=["stick", "sphere"], name="Style", button_type="success") + # set_style=pn.bind(set_style, style=style, watch=True) + + +#### Wrap them all together ########## + return pn.template.FastListTemplate( + site="CMMDE-GUI", + title="CMMDE Editor", + main=[editor, terminal, terminal.subprocess.param.running,visual_btn,pn.Tabs(xyzviewer)], + sidebar=[pn.Row(software_btn,height=200),Name_input,pn.Column(job_btn, height=400),pn.Column(method_btn,height=400),pn.Row(Run_btn,Progress_btn),pn.Column(post_btn,height=400),pn.Row(runpost_btn,Progress_btn)], + header_background=accent, accent_base_color=accent + ) + + +if __name__.startswith("bokeh"): + cmmde_gui().servable() \ No newline at end of file diff --git a/examples/energetics/ch4/IR.pdf b/examples/energetics/ch4/IR.pdf new file mode 100644 index 0000000..99bc281 Binary files /dev/null and b/examples/energetics/ch4/IR.pdf differ diff --git a/examples/energetics/ch4/IR_fit.dat b/examples/energetics/ch4/IR_fit.dat new file mode 100644 index 0000000..dabf7b1 --- 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-0.003790553292 + -0.010552275470 + 0.001893657182 +# +# The atomic numbers and current coordinates in Bohr +# + 6 1.8082282 -0.1155039 -0.1255024 + 1 3.8862633 -0.1154577 -0.1253829 + 1 1.1155667 0.5496500 -1.9682689 + 1 1.1156455 1.1478457 1.3720151 + 1 1.1155587 -2.0439966 0.2199578 diff --git a/examples/energetics/ch4/cmmd.gbw b/examples/energetics/ch4/cmmd.gbw new file mode 100644 index 0000000..ec39be1 Binary files /dev/null and b/examples/energetics/ch4/cmmd.gbw differ diff --git a/examples/energetics/ch4/cmmd.hess b/examples/energetics/ch4/cmmd.hess new file mode 100644 index 0000000..b9b0f12 --- /dev/null +++ b/examples/energetics/ch4/cmmd.hess @@ -0,0 +1,192 @@ + +$orca_hessian_file + +$act_atom + 0 + +$act_coord + 0 + +$act_energy + -4.174453 + +$hessian +15 + 0 1 2 3 4 + 0 4.7636737984E-01 9.8065926338E-06 4.0509474611E-05 -2.6387163902E-01 -4.9481781065E-06 + 1 9.8065926338E-06 4.7636874797E-01 -3.5322753161E-05 -4.4553523828E-06 -4.6712723347E-02 + 2 4.0509474611E-05 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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 10 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 5 6 7 8 9 + 0 0.0000000000E+00 9.6477903682E-02 6.9838285112E-02 5.0247657476E-02 1.0285495508E-05 + 1 0.0000000000E+00 -6.5244195857E-02 1.0860033168E-01 -2.5674116800E-02 -1.0798405126E-05 + 2 0.0000000000E+00 -5.6088574999E-02 -6.1989041273E-03 1.1629676616E-01 -7.5696185494E-06 + 3 0.0000000000E+00 4.2224433199E-02 3.0585059656E-02 2.2027491770E-02 1.1770838068E-05 + 4 0.0000000000E+00 3.0574268985E-01 -5.0895242725E-01 1.2037823767E-01 4.2177266162E-01 + 5 0.0000000000E+00 2.6292699701E-01 2.9150057128E-02 -5.4508701960E-01 -2.6859136081E-01 + 6 0.0000000000E+00 -4.4663913988E-01 -3.5644404675E-01 -1.6705301932E-02 3.7314153890E-01 + 7 0.0000000000E+00 3.0044265391E-01 -4.8132377619E-01 -8.9851299978E-02 -2.4247029500E-01 + 8 0.0000000000E+00 2.7795616746E-01 -4.8141902391E-02 3.7122287366E-02 -2.2777215718E-01 + 9 0.0000000000E+00 -2.6047059427E-01 -3.9261870970E-01 -3.2337347124E-01 6.2793968834E-02 + 10 0.0000000000E+00 -4.3850669339E-02 -3.8972868840E-01 2.8067701807E-01 -3.6444449307E-01 + 11 0.0000000000E+00 -1.5166137869E-01 1.7045603953E-01 -3.5509072322E-01 3.3649266944E-01 + 12 0.0000000000E+00 -4.8471400571E-01 -1.1369258345E-01 -2.8068345465E-01 -4.3606983719E-01 + 13 0.0000000000E+00 2.1509393316E-01 8.5958677760E-02 -5.2795342450E-03 1.8527079673E-01 + 14 0.0000000000E+00 2.7911142286E-01 -7.7600069791E-02 -5.2269896754E-01 1.5996104566E-01 + 10 11 12 13 14 + 0 1.9204652077E-05 -5.4805850258E-05 -4.1798508139E-02 -6.7803732330E-02 3.4456264823E-02 + 1 2.0564924792E-05 6.8646694199E-05 6.0729309089E-02 -5.3425545265E-02 -3.1456376564E-02 + 2 9.6100321186E-06 -6.9645773690E-04 4.5782854569E-02 8.9593147936E-03 7.3181607166E-02 + 3 2.5534976406E-05 5.0051084360E-01 4.1636224744E-01 6.7286481475E-01 -3.3775125382E-01 + 4 -2.6872468668E-01 3.7454611147E-05 2.9774155047E-02 -2.6169302021E-02 -1.5414189686E-02 + 5 -4.2176170002E-01 -3.2676870747E-04 2.2463737380E-02 4.4214525483E-03 3.5838244132E-02 + 6 2.8791652277E-01 -1.6441255022E-01 -4.6171136093E-02 -4.1860475240E-02 -2.8431296913E-01 + 7 4.0677554581E-01 1.5789223761E-01 5.4429591353E-02 -1.7893642594E-02 2.7381977344E-01 + 8 3.8608146478E-02 -4.3768539857E-01 -4.5893125785E-02 -1.8572459712E-02 -7.6545794522E-01 + 9 -4.6732937548E-01 -1.6820033754E-01 2.6974086174E-01 -4.5257667378E-02 9.2311851128E-02 + 10 -1.5748775713E-01 3.0678667384E-01 -4.9963292343E-01 -4.2590214260E-03 -1.5299492287E-01 + 11 -8.3277284963E-02 3.6326100083E-01 -6.0508221964E-01 3.0380954142E-02 -1.2722379425E-01 + 12 1.7915848135E-01 -1.6724490716E-01 -1.4187455121E-01 2.2218053919E-01 1.1918273215E-01 + 13 1.9191853047E-02 -4.6553433773E-01 -3.0820150894E-01 6.8492337892E-01 2.6941328644E-01 + 14 4.6631632849E-01 8.3049930218E-02 8.2978010602E-02 -1.2298622673E-01 -1.5164722587E-02 + +# +# The atoms: label mass x y z (in bohrs) +# +$atoms +5 + C 12.01100 1.808228232708 -0.115503926643 -0.125502358011 + H 1.00800 3.886263342700 -0.115457665877 -0.125382884353 + H 1.00800 1.115566681275 0.549649980043 -1.968268883378 + H 1.00800 1.115645469129 1.147845717277 1.372015106814 + H 1.00800 1.115558681105 -2.043996616803 0.219957812341 + +$actual_temperature + 0.000000 + +$frequency_scale_factor + 1.000000 + +$dipole_derivatives +15 + 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + -2.0000000000E-01 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 -0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + -0.0000000000E+00 0.0000000000E+00 -2.0000000000E-01 + 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 -0.0000000000E+00 -1.0000000000E-01 + 0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 + 0.0000000000E+00 -0.0000000000E+00 0.0000000000E+00 + -0.0000000000E+00 -2.0000000000E-01 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + +# +# The IR spectrum +# wavenumber eps Int TX TY TZ +# +$ir_spectrum +15 + 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 + 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 + 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 + 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 + 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 + 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 + 1411.89 0.00073546 3.71673613 -0.001597 -0.008137 -0.009685 + 1411.94 0.00043621 2.20441932 -0.001157 -0.003252 0.009192 + 1411.99 0.00020721 1.04716171 -0.000833 0.000200 -0.006713 + 1567.72 0.00154955 7.83078993 -0.000000 -0.007232 0.016004 + 1567.76 0.00001515 0.07656697 -0.000001 -0.000749 0.001567 + 2918.15 0.00419539 21.20180047 -0.014320 0.013320 0.008134 + 2930.72 0.00251671 12.71842438 -0.011427 0.008458 0.008116 + 2930.81 0.00652390 32.96909208 -0.018466 -0.018797 0.000568 + 2931.00 0.00633467 32.01283832 0.009269 -0.007394 0.023106 + + +$end + diff --git a/examples/energetics/ch4/cmmd.in b/examples/energetics/ch4/cmmd.in new file mode 100644 index 0000000..e3ceca1 --- /dev/null +++ b/examples/energetics/ch4/cmmd.in @@ -0,0 +1,13 @@ +#CMMDE generated Orca input file +!XTB2 Numfreq +%pal + nprocs 1 +end + +*xyzfile 0 1 cmmd.xyz + +%freq + scalfreq 1 + Temp 298.15 + Pressure 1.0 +end diff --git a/examples/energetics/ch4/cmmd.opt b/examples/energetics/ch4/cmmd.opt new file mode 100644 index 0000000..ca49c90 --- /dev/null +++ b/examples/energetics/ch4/cmmd.opt @@ -0,0 +1,164 @@ + +$orca_opt_file + +$trust + 0.300000000000 + +$epredict + 0.000000000000 + +$ediffsc + 1000.000000000000 + +$ctyp + 3 + +$coordinates + 2 15 + 1.80826004 -0.11550006 -0.12544002 3.87220003 -0.11550006 -0.12544002 + 1.12026745 0.54514820 -1.95577206 1.12026745 1.13931589 1.36186893 + 1.12026745 -2.03092647 0.21760196 + 1.80823704 -0.11549999 -0.12548122 3.88617549 -0.11547122 -0.12540627 + 1.11560506 0.54961930 -1.96816875 1.11565113 1.14779680 1.37193952 + 1.11559369 -2.04390740 0.21993552 + +# redundant internal coordinates +# nbonds nangles ndihedrals nimpropers ncartesians +# bond definitions A B +# angle definitions A B C +# dihedral definitions A B C D +# improper torsion definitions A B C D +# cartesian definitions A x/y/z +$redundant_internals + 4 6 0 0 0 + 1 0 0 + 2 0 0 + 3 0 0 + 4 0 0 + 1 0 3 0 0 + 2 0 3 0 0 + 1 0 4 0 0 + 2 0 4 0 0 + 3 0 4 0 0 + 1 0 2 0 0 +$energies + 2 + -40.4517849381878705 + -40.4519245409608246 + +$gradients + 2 15 + 0.0000281120249107 -0.0000037064411669 0.0000525165778874 -0.0049990129430250 + -0.0000045316433501 0.0000098634302251 0.0016701552391622 -0.0015882790949084 + 0.0044334055573350 0.0016586340354712 -0.0030330170283499 -0.0035893738581539 + 0.0016688694657209 0.0046447102314975 -0.0008246575087751 + 0.0000109936929351 0.0000063540709450 0.0000318229732579 -0.0000294208486349 + -0.0000021914169169 0.0000138398073834 0.0000203548871545 -0.0000037180473361 + 0.0000440886074016 0.0000094316758080 -0.0000186102122881 -0.0000130949132512 + 0.0000130715741403 0.0000344084933163 0.0000033464078443 + +$redundant_coords + 2 10 + 2.0639399862074517 2.0639538051479716 2.0639730605185891 2.0639452371510258 + 1.9106340448094910 1.9106237183363008 1.9106388109628560 1.9106351045974839 + 1.9106303954694328 1.9106373432471970 + 2.0779384518561348 2.0778883651837607 2.0779467901700923 2.0779371257260508 + 1.9105645779003646 1.9106531722343145 1.9106392975229700 1.9106648467042662 + 1.9106137724204406 1.9106637475244237 + +$redundant_gradients + 2 10 + -0.0050043645066456 -0.0049813849297886 -0.0049952006081833 -0.0050019622241142 + 0.0000201718064817 -0.0000085529895258 -0.0000001414303179 -0.0000086367530628 + 0.0000048268874594 -0.0000076675152472 + -0.0000343072826948 -0.0000322949407078 -0.0000357710991749 -0.0000337494803822 + 0.0000116868532667 -0.0000047060577191 -0.0000004911749077 -0.0000044784875371 + 0.0000028621663169 -0.0000048722788676 + +$hessian_approx + 15 15 + 0 1 2 3 4 5 + 0 0.839489 0.000005 0.000001 -0.357113 0.000000 0.000001 + 1 0.000005 0.839479 -0.000008 0.000060 -0.136205 0.000001 + 2 0.000001 -0.000008 0.839466 0.000280 0.000001 -0.136202 + 3 -0.357113 0.000060 0.000280 0.356650 -0.000050 -0.000126 + 4 0.000000 -0.136205 0.000001 -0.000050 0.102153 -0.000001 + 5 0.000001 0.000001 -0.136202 -0.000126 -0.000001 0.102152 + 6 -0.160793 0.023559 -0.065423 0.000164 0.021816 -0.060351 + 7 0.023611 -0.158825 0.062823 -0.000161 0.002601 -0.007289 + 8 -0.065420 0.062681 -0.310252 0.000457 -0.007205 0.020195 + 9 -0.160787 0.044765 0.052991 0.000084 0.041419 0.049116 + 10 0.044847 -0.217845 -0.096648 -0.000331 0.009409 0.011112 + 11 0.053157 -0.096774 -0.250752 -0.000490 0.011152 0.013170 + 12 -0.160796 -0.068388 0.012151 0.000173 -0.063185 0.011361 + 13 -0.068464 -0.326605 0.033831 0.000502 0.022042 -0.003822 + 14 0.012261 0.034100 -0.142260 -0.000152 -0.003947 0.000685 + 6 7 8 9 10 11 + 0 -0.160793 0.023611 -0.065420 -0.160787 0.044847 0.053157 + 1 0.023559 -0.158825 0.062681 0.044765 -0.217845 -0.096774 + 2 -0.065423 0.062823 -0.310252 0.052991 -0.096648 -0.250752 + 3 0.000164 -0.000161 0.000457 0.000084 -0.000331 -0.000490 + 4 0.021816 0.002601 -0.007205 0.041419 0.009409 0.011152 + 5 -0.060351 -0.007289 0.020195 0.049116 0.011112 0.013170 + 6 0.130445 -0.027167 0.075264 0.015113 -0.017703 0.022163 + 7 -0.027167 0.128238 -0.072271 -0.024314 0.028526 -0.035545 + 8 0.075264 -0.072271 0.302367 -0.014531 0.017288 -0.020652 + 9 0.015113 -0.024314 -0.014531 0.130495 -0.051638 -0.061174 + 10 -0.017703 0.028526 0.017288 -0.051638 0.196223 0.111445 + 11 0.022163 -0.035545 -0.020652 -0.061174 0.111445 0.234173 + 12 0.015084 0.028017 0.004267 0.015111 0.024801 -0.013686 + 13 -0.000511 -0.000534 -0.000510 -0.010238 -0.016301 0.009736 + 14 0.028356 0.052273 0.008369 -0.026390 -0.043216 0.024039 + 12 13 14 + 0 -0.160796 -0.068464 0.012261 + 1 -0.068388 -0.326605 0.034100 + 2 0.012151 0.033831 -0.142260 + 3 0.000173 0.000502 -0.000152 + 4 -0.063185 0.022042 -0.003947 + 5 0.011361 -0.003822 0.000685 + 6 0.015084 -0.000511 0.028356 + 7 0.028017 -0.000534 0.052273 + 8 0.004267 -0.000510 0.008369 + 9 0.015111 -0.010238 -0.026390 + 10 0.024801 -0.016301 -0.043216 + 11 -0.013686 0.009736 0.024039 + 12 0.130441 0.078750 -0.014083 + 13 0.078750 0.321380 -0.039205 + 14 -0.014083 -0.039205 0.109162 + +$bmatrix + 10 15 + 0 1 2 3 4 5 + 0 -1.000000 -0.000014 -0.000036 1.000000 0.000014 0.000036 + 1 0.333335 -0.320094 0.886808 0.000000 0.000000 0.000000 + 2 0.333303 -0.607954 -0.720625 0.000000 0.000000 0.000000 + 3 0.333332 0.928039 -0.166231 0.000000 0.000000 0.000000 + 4 0.453709 0.413743 0.490435 0.000018 -0.310318 -0.367832 + 5 -0.453718 0.631637 -0.113097 0.000000 0.000000 0.000000 + 6 0.453727 -0.631604 0.113159 -0.000003 0.473706 -0.084857 + 7 -0.453744 -0.413783 -0.490432 0.000000 0.000000 0.000000 + 8 -0.453692 -0.217839 0.603568 0.000000 0.000000 0.000000 + 9 0.453748 0.217869 -0.603547 -0.000014 -0.163392 0.452660 + 6 7 8 9 10 11 + 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 1 -0.333335 0.320094 -0.886808 0.000000 0.000000 0.000000 + 2 0.000000 0.000000 0.000000 -0.333303 0.607954 0.720625 + 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 0.000000 0.000000 0.000000 -0.453727 -0.103425 -0.122603 + 5 0.226857 -0.364801 -0.216946 0.226861 -0.266836 0.330043 + 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 0.226874 0.419254 0.066052 0.000000 0.000000 0.000000 + 8 0.000000 0.000000 0.000000 0.226850 0.370268 -0.207453 + 9 -0.453734 -0.054476 0.150887 0.000000 0.000000 0.000000 + 12 13 14 + 0 0.000000 0.000000 0.000000 + 1 0.000000 0.000000 0.000000 + 2 0.000000 0.000000 0.000000 + 3 -0.333332 -0.928039 0.166231 + 4 0.000000 0.000000 0.000000 + 5 0.000000 0.000000 0.000000 + 6 -0.453724 0.157898 -0.028302 + 7 0.226870 -0.005472 0.424380 + 8 0.226841 -0.152429 -0.396114 + 9 0.000000 0.000000 0.000000 + diff --git a/examples/energetics/ch4/cmmd.out b/examples/energetics/ch4/cmmd.out new file mode 100644 index 0000000..d8dd6b2 --- /dev/null +++ b/examples/energetics/ch4/cmmd.out @@ -0,0 +1,715 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ###### ,####, + ## ## ## ,#' ## #' '# # #' '# + ## ## ####### ## ,######, #####, # # + '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# + '#######' ## ## '#######' #' '# #####' # '####' + + + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship and core code : Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 5.0.2 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Marcus Kettner : VPT2 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : Initial AUTO-CI + Lucas Lang : DCDCAS + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, + C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT + MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, + LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, + nearIR, NL-DFT gradient (VV10), updates on ESD, + ML-optimized integration grids + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 5.1.0 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED + Core in use : SkylakeX + Copyright (c) 2011-2014, The OpenBLAS Project + + + + +*************************************** +The coordinates will be read from file: cmmd.xyz +*************************************** + + +Your calculation utilizes the semiempirical GFN2-xTB method +Please cite in your paper: +C. Bannwarth, Ehlert S., S. Grimme, J. Chem. Theory Comput., 15, (2019), 1652. + + +================================================================================ + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + +WARNING: Old DensityContainer found on disk! + Will remove this file - + If you want to keep old densities, please start your calculation with a different basename. + +WARNING: Gradients needed for Numerical Frequencies + ===> : Setting RunTyp to EnGrad + +WARNING: Found dipole moment calculation with XTB calculation + ===> : Switching off dipole moment calculation + + +WARNING: TRAH-SCF for XTB is not implemented! + ===> : Turning TRAH off! + +================================================================================ + INPUT FILE +================================================================================ +NAME = cmmd.in +| 1> #CMMDE generated Orca input file +| 2> !XTB2 Numfreq +| 3> %pal +| 4> nprocs 1 +| 5> end +| 6> +| 7> *xyzfile 0 1 cmmd.xyz +| 8> +| 9> %freq +| 10> scalfreq 1 +| 11> Temp 298.15 +| 12> Pressure 1.0 +| 13> end +| 14> +| 15> ****END OF INPUT**** +================================================================================ + + ******************************* + * Energy+Gradient Calculation * + ******************************* + + ----------------------------------------------------------- + | ===================== | + | x T B | + | ===================== | + | S. Grimme | + | Mulliken Center for Theoretical Chemistry | + | University of Bonn | + | Aditya W. Sakti | + | Departemen Kimia | + | Universitas Pertamina | + ----------------------------------------------------------- + + * xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 + + xtb is free software: you can redistribute it and/or modify it under + the terms of the GNU Lesser General Public License as published by + the Free Software Foundation, either version 3 of the License, or + (at your option) any later version. + + xtb is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU Lesser General Public License for more details. + + Cite this work as: + * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, + J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, + e01493. DOI: 10.1002/wcms.1493 + + for GFN2-xTB: + * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, + 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 + for GFN1-xTB: + * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, + 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 + for GFN0-xTB: + * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. + DOI: 10.26434/chemrxiv.8326202.v1 + for GFN-FF: + * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. + DOI: 10.1002/anie.202004239 + + for ALPB and GBSA implicit solvation: + * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., + 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 + + for DFT-D4: + * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, + 147, 034112. DOI: 10.1063/1.4993215 + * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, + C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. + DOI: 10.1063/1.5090222 + * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. + 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A + + for sTDA-xTB: + * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. + DOI: 10.1063/1.4959605 + + in the mass-spec context: + * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. + DOI: 10.1039/c7sc00601b + * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. + DOI: 10.1021/acsomega.9b02011 + + for metadynamics refer to: + * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 + DOI: 10.1021/acs.jctc.9b00143 + + for SPH calculations refer to: + * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 + DOI: 10.1021/acs.jctc.0c01306 + + with help from (in alphabetical order) + P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher + M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman + C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer + J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher + M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber + + * started run on 2022/04/28 at 11:27:15.724 + + ------------------------------------------------- + | Calculation Setup | + ------------------------------------------------- + + program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 + hostname : compute + calculation namespace : cmmd + coordinate file : cmmd_XTB.xyz + number of atoms : 5 + number of electrons : 8 + charge : 0 + spin : 0.0 + first test random number : 0.45806096902679 + + ID Z sym. atoms + 1 6 C 1 + 2 1 H 2-5 + + ------------------------------------------------- + | G F N 2 - x T B | + ------------------------------------------------- + + Reference 10.1021/acs.jctc.8b01176 + * Hamiltonian: + H0-scaling (s, p, d) 1.850000 2.230000 2.230000 + zeta-weighting 0.500000 + * Dispersion: + s8 2.700000 + a1 0.520000 + a2 5.000000 + s9 5.000000 + * Repulsion: + kExp 1.500000 1.000000 + rExp 1.000000 + * Coulomb: + alpha 2.000000 + third order shell-resolved + anisotropic true + a3 3.000000 + a5 4.000000 + cn-shift 1.200000 + cn-exp 4.000000 + max-rad 5.000000 + + + ................................................... + : SETUP : + :.................................................: + : # basis functions 8 : + : # atomic orbitals 8 : + : # shells 6 : + : # electrons 8 : + : max. iterations 250 : + : Hamiltonian GFN2-xTB : + : restarted? false : + : GBSA solvation false : + : PC potential false : + : electronic temp. 300.0000000 K : + : accuracy 1.0000000 : + : -> integral cutoff 0.2500000E+02 : + : -> integral neglect 0.1000000E-07 : + : -> SCF convergence 0.1000000E-05 Eh : + : -> wf. convergence 0.1000000E-03 e : + : Broyden damping 0.4000000 : + ................................................... + + iter E dE RMSdq gap omega full diag + 1 -4.2239587 -0.422396E+01 0.248E+00 16.90 0.0 T + 2 -4.2374347 -0.134760E-01 0.912E-01 16.71 1.0 T + 3 -4.2375727 -0.137987E-03 0.506E-01 16.61 1.0 T + 4 -4.2376226 -0.499077E-04 0.100E-01 16.49 1.0 T + 5 -4.2376226 0.183268E-07 0.539E-03 16.49 8.3 T + 6 -4.2376227 -0.794093E-07 0.166E-04 16.49 269.4 T + 7 -4.2376227 -0.834559E-10 0.196E-06 16.49 22792.6 T + + *** convergence criteria satisfied after 7 iterations *** + + # Occupation Energy/Eh Energy/eV + ------------------------------------------------------------- + 1 2.0000 -0.5788386 -15.7510 + 2 2.0000 -0.4661696 -12.6851 + 3 2.0000 -0.4661655 -12.6850 + 4 2.0000 -0.4661594 -12.6848 (HOMO) + 5 0.1398593 3.8058 (LUMO) + 6 0.2020304 5.4975 + 7 0.2020678 5.4985 + 8 0.2021139 5.4998 + ------------------------------------------------------------- + HL-Gap 0.6060187 Eh 16.4906 eV + Fermi-level -0.1631500 Eh -4.4395 eV + + SCC (total) 0 d, 0 h, 0 min, 0.023 sec + SCC setup ... 0 min, 0.000 sec ( 1.260%) + Dispersion ... 0 min, 0.000 sec ( 0.106%) + classical contributions ... 0 min, 0.000 sec ( 0.058%) + integral evaluation ... 0 min, 0.001 sec ( 2.896%) + iterations ... 0 min, 0.021 sec ( 94.189%) + molecular gradient ... 0 min, 0.000 sec ( 0.973%) + printout ... 0 min, 0.000 sec ( 0.466%) + + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: SUMMARY :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: total energy -4.174453278189 Eh :: + :: gradient norm 0.022735966218 Eh/a0 :: + :: HOMO-LUMO gap 16.490609280094 eV :: + ::.................................................:: + :: SCC energy -4.237622656391 Eh :: + :: -> isotropic ES 0.001892323517 Eh :: + :: -> anisotropic ES 0.002670073781 Eh :: + :: -> anisotropic XC 0.004009252448 Eh :: + :: -> dispersion -0.000663926968 Eh :: + :: repulsion energy 0.063169371945 Eh :: + :: add. restraining 0.000000000000 Eh :: + :: total charge 0.000000000000 e :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + + +Property printout bound to 'properties.out' + + ------------------------------------------------- + | TOTAL ENERGY -4.174453278189 Eh | + | GRADIENT NORM 0.022735966218 Eh/α | + | HOMO-LUMO GAP 16.490609280094 eV | + ------------------------------------------------- + +------------------------------------------------------------------------ + * finished run on 2022/04/28 at 11:27:15.762 +------------------------------------------------------------------------ + total: + * wall-time: 0 d, 0 h, 0 min, 0.038 sec + * cpu-time: 0 d, 0 h, 0 min, 0.009 sec + * ratio c/w: 0.247 speedup + SCF: + * wall-time: 0 d, 0 h, 0 min, 0.023 sec + * cpu-time: 0 d, 0 h, 0 min, 0.002 sec + * ratio c/w: 0.094 speedup + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -4.174453278190 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL FREQUENCIES +---------------------------------------------------------------------------- + +Number of atoms ... 5 +Central differences ... used +Number of displacements ... 30 +Numerical increment ... 5.000e-03 bohr +IR-spectrum generation ... on +Raman-spectrum generation ... off +Surface Crossing Hessian ... off + +The output will be reduced. Please look at the following files: +SCF program output ... >cmmd.lastscf +Integral program output ... >cmmd.lastint +Gradient program output ... >cmmd.lastgrad +Dipole moment program output ... >cmmd.lastmom +AutoCI program output ... >cmmd.lastautoci + + << Calculating on displaced geometry 1 (of 30) >> + << Calculating on displaced geometry 2 (of 30) >> + << Calculating on displaced geometry 3 (of 30) >> + << Calculating on displaced geometry 4 (of 30) >> + << Calculating on displaced geometry 5 (of 30) >> + << Calculating on displaced geometry 6 (of 30) >> + << Calculating on displaced geometry 7 (of 30) >> + << Calculating on displaced geometry 8 (of 30) >> + << Calculating on displaced geometry 9 (of 30) >> + << Calculating on displaced geometry 10 (of 30) >> + << Calculating on displaced geometry 11 (of 30) >> + << Calculating on displaced geometry 12 (of 30) >> + << Calculating on displaced geometry 13 (of 30) >> + << Calculating on displaced geometry 14 (of 30) >> + << Calculating on displaced geometry 15 (of 30) >> + << Calculating on displaced geometry 16 (of 30) >> + << Calculating on displaced geometry 17 (of 30) >> + << Calculating on displaced geometry 18 (of 30) >> + << Calculating on displaced geometry 19 (of 30) >> + << Calculating on displaced geometry 20 (of 30) >> + << Calculating on displaced geometry 21 (of 30) >> + << Calculating on displaced geometry 22 (of 30) >> + << Calculating on displaced geometry 23 (of 30) >> + << Calculating on displaced geometry 24 (of 30) >> + << Calculating on displaced geometry 25 (of 30) >> + << Calculating on displaced geometry 26 (of 30) >> + << Calculating on displaced geometry 27 (of 30) >> + << Calculating on displaced geometry 28 (of 30) >> + << Calculating on displaced geometry 29 (of 30) >> + << Calculating on displaced geometry 30 (of 30) >> + +----------------------- +VIBRATIONAL FREQUENCIES +----------------------- + +Scaling factor for frequencies = 1.000000000 (already applied!) + + 0: 0.00 cm**-1 + 1: 0.00 cm**-1 + 2: 0.00 cm**-1 + 3: 0.00 cm**-1 + 4: 0.00 cm**-1 + 5: 0.00 cm**-1 + 6: 1411.89 cm**-1 + 7: 1411.94 cm**-1 + 8: 1411.99 cm**-1 + 9: 1567.72 cm**-1 + 10: 1567.76 cm**-1 + 11: 2918.15 cm**-1 + 12: 2930.72 cm**-1 + 13: 2930.81 cm**-1 + 14: 2931.00 cm**-1 + + +------------ +NORMAL MODES +------------ + +These modes are the cartesian displacements weighted by the diagonal matrix +M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom +Thus, these vectors are normalized but *not* orthogonal + + 0 1 2 3 4 5 + 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 7 8 9 10 11 + 0 0.096478 0.069838 0.050248 0.000010 0.000019 -0.000055 + 1 -0.065244 0.108600 -0.025674 -0.000011 0.000021 0.000069 + 2 -0.056089 -0.006199 0.116297 -0.000008 0.000010 -0.000696 + 3 0.042224 0.030585 0.022027 0.000012 0.000026 0.500511 + 4 0.305743 -0.508952 0.120378 0.421773 -0.268725 0.000037 + 5 0.262927 0.029150 -0.545087 -0.268591 -0.421762 -0.000327 + 6 -0.446639 -0.356444 -0.016705 0.373142 0.287917 -0.164413 + 7 0.300443 -0.481324 -0.089851 -0.242470 0.406776 0.157892 + 8 0.277956 -0.048142 0.037122 -0.227772 0.038608 -0.437685 + 9 -0.260471 -0.392619 -0.323373 0.062794 -0.467329 -0.168200 + 10 -0.043851 -0.389729 0.280677 -0.364444 -0.157488 0.306787 + 11 -0.151661 0.170456 -0.355091 0.336493 -0.083277 0.363261 + 12 -0.484714 -0.113693 -0.280683 -0.436070 0.179158 -0.167245 + 13 0.215094 0.085959 -0.005280 0.185271 0.019192 -0.465534 + 14 0.279111 -0.077600 -0.522699 0.159961 0.466316 0.083050 + 12 13 14 + 0 -0.041799 -0.067804 0.034456 + 1 0.060729 -0.053426 -0.031456 + 2 0.045783 0.008959 0.073182 + 3 0.416362 0.672865 -0.337751 + 4 0.029774 -0.026169 -0.015414 + 5 0.022464 0.004421 0.035838 + 6 -0.046171 -0.041860 -0.284313 + 7 0.054430 -0.017894 0.273820 + 8 -0.045893 -0.018572 -0.765458 + 9 0.269741 -0.045258 0.092312 + 10 -0.499633 -0.004259 -0.152995 + 11 -0.605082 0.030381 -0.127224 + 12 -0.141875 0.222181 0.119183 + 13 -0.308202 0.684923 0.269413 + 14 0.082978 -0.122986 -0.015165 + + +----------- +IR SPECTRUM +----------- + + Mode freq eps Int T**2 TX TY TZ + cm**-1 L/(mol*cm) km/mol a.u. +---------------------------------------------------------------------------- + 6: 1411.89 0.000735 3.72 0.000163 (-0.001597 -0.008137 -0.009685) + 7: 1411.94 0.000436 2.20 0.000096 (-0.001157 -0.003252 0.009192) + 8: 1411.99 0.000207 1.05 0.000046 (-0.000833 0.000200 -0.006713) + 9: 1567.72 0.001550 7.83 0.000308 (-0.000000 -0.007232 0.016004) + 10: 1567.76 0.000015 0.08 0.000003 (-0.000001 -0.000749 0.001567) + 11: 2918.15 0.004195 21.20 0.000449 (-0.014320 0.013320 0.008134) + 12: 2930.72 0.002517 12.72 0.000268 (-0.011427 0.008458 0.008116) + 13: 2930.81 0.006524 32.97 0.000695 (-0.018466 -0.018797 0.000568) + 14: 2931.00 0.006335 32.01 0.000674 ( 0.009269 -0.007394 0.023106) + +* The epsilon (eps) is given for a Dirac delta lineshape. +** The dipole moment derivative (T) already includes vibrational overlap. + +The first frequency considered to be a vibration is 6 +The total number of vibrations considered is 9 + + +-------------------------- +THERMOCHEMISTRY AT 298.15K +-------------------------- + +Temperature ... 298.15 K +Pressure ... 1.00 atm +Total Mass ... 16.04 AMU + +Throughout the following assumptions are being made: + (1) The electronic state is orbitally nondegenerate + (2) There are no thermally accessible electronically excited states + (3) Hindered rotations indicated by low frequency modes are not + treated as such but are treated as vibrations and this may + cause some error + (4) All equations used are the standard statistical mechanics + equations for an ideal gas + (5) All vibrations are strictly harmonic + +freq. 1411.89 E(vib) ... 0.00 +freq. 1411.94 E(vib) ... 0.00 +freq. 1411.99 E(vib) ... 0.00 +freq. 1567.72 E(vib) ... 0.00 +freq. 1567.76 E(vib) ... 0.00 +freq. 2918.15 E(vib) ... 0.00 +freq. 2930.72 E(vib) ... 0.00 +freq. 2930.81 E(vib) ... 0.00 +freq. 2931.00 E(vib) ... 0.00 + +------------ +INNER ENERGY +------------ + +The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) + E(el) - is the total energy from the electronic structure calculation + = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) + E(ZPE) - the the zero temperature vibrational energy from the frequency calculation + E(vib) - the the finite temperature correction to E(ZPE) due to population + of excited vibrational states + E(rot) - is the rotational thermal energy + E(trans)- is the translational thermal energy + +Summary of contributions to the inner energy U: +Electronic energy ... -4.17445328 Eh +Zero point energy ... 0.04347196 Eh 27.28 kcal/mol +Thermal vibrational correction ... 0.00002868 Eh 0.02 kcal/mol +Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol +Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol +----------------------------------------------------------------------- +Total thermal energy -4.12812009 Eh + + +Summary of corrections to the electronic energy: +(perhaps to be used in another calculation) +Total thermal correction 0.00286122 Eh 1.80 kcal/mol +Non-thermal (ZPE) correction 0.04347196 Eh 27.28 kcal/mol +----------------------------------------------------------------------- +Total correction 0.04633319 Eh 29.07 kcal/mol + + +-------- +ENTHALPY +-------- + +The enthalpy is H = U + kB*T + kB is Boltzmann's constant +Total free energy ... -4.12812009 Eh +Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol +----------------------------------------------------------------------- +Total Enthalpy ... -4.12717588 Eh + + +Note: Rotational entropy computed according to Herzberg +Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 +Point Group: Td, Symmetry Number: 12 +Rotational constants in cm-1: 5.186502 5.186421 5.186221 + +Vibrational entropy computed according to the QRRHO of S. Grimme +Chem.Eur.J. 2012 18 9955 + + +------- +ENTROPY +------- + +The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) + S(el) - electronic entropy + S(vib) - vibrational entropy + S(rot) - rotational entropy + S(trans)- translational entropy +The entropies will be listed as multiplied by the temperature to get +units of energy + +Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol +Vibrational entropy ... 0.00003278 Eh 0.02 kcal/mol +Rotational entropy ... 0.00483337 Eh 3.03 kcal/mol +Translational entropy ... 0.01627961 Eh 10.22 kcal/mol +----------------------------------------------------------------------- +Final entropy term ... 0.02114577 Eh 13.27 kcal/mol + +In case the symmetry of your molecule has not been determined correctly +or in case you have a reason to use a different symmetry number we print +out the resulting rotational entropy values for sn=1,12 : + -------------------------------------------------------- +| sn= 1 | S(rot)= 0.00717958 Eh 4.51 kcal/mol| +| sn= 2 | S(rot)= 0.00652512 Eh 4.09 kcal/mol| +| sn= 3 | S(rot)= 0.00614229 Eh 3.85 kcal/mol| +| sn= 4 | S(rot)= 0.00587066 Eh 3.68 kcal/mol| +| sn= 5 | S(rot)= 0.00565998 Eh 3.55 kcal/mol| +| sn= 6 | S(rot)= 0.00548783 Eh 3.44 kcal/mol| +| sn= 7 | S(rot)= 0.00534228 Eh 3.35 kcal/mol| +| sn= 8 | S(rot)= 0.00521621 Eh 3.27 kcal/mol| +| sn= 9 | S(rot)= 0.00510500 Eh 3.20 kcal/mol| +| sn=10 | S(rot)= 0.00500552 Eh 3.14 kcal/mol| +| sn=11 | S(rot)= 0.00491553 Eh 3.08 kcal/mol| +| sn=12 | S(rot)= 0.00483337 Eh 3.03 kcal/mol| + -------------------------------------------------------- + + +------------------- +GIBBS FREE ENERGY +------------------- + +The Gibbs free energy is G = H - T*S + +Total enthalpy ... -4.12717588 Eh +Total entropy correction ... -0.02114577 Eh -13.27 kcal/mol +----------------------------------------------------------------------- +Final Gibbs free energy ... -4.14832165 Eh + +For completeness - the Gibbs free energy minus the electronic energy +G-E(el) ... 0.02613163 Eh 16.40 kcal/mol + + + +Timings for individual modules: + +Sum of individual times ... 63.124 sec (= 1.052 min) +Numerical frequency calculation ... 63.060 sec (= 1.051 min) 99.9 % +XTB module ... 0.064 sec (= 0.001 min) 0.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 3 seconds 189 msec diff --git a/examples/energetics/ch4/cmmd.xtbrestart b/examples/energetics/ch4/cmmd.xtbrestart new file mode 100644 index 0000000..3feacee Binary files /dev/null and b/examples/energetics/ch4/cmmd.xtbrestart differ diff --git a/examples/energetics/ch4/cmmd.xyz b/examples/energetics/ch4/cmmd.xyz new file mode 100644 index 0000000..94d51f7 --- /dev/null +++ b/examples/energetics/ch4/cmmd.xyz @@ -0,0 +1,7 @@ +5 +Coordinates from ORCA-job cmmd + C 0.95687316815352 -0.06112204544860 -0.06641298744721 + H 2.05652198640884 -0.06109756530571 -0.06634976471074 + H 0.59033246206982 0.29086224198130 -1.04156303288977 + H 0.59037415480610 0.60741379222750 0.72603912396949 + H 0.59032822856172 -1.08163642345449 0.11639666107824 diff --git a/examples/energetics/ch4/cmmd_property.txt b/examples/energetics/ch4/cmmd_property.txt new file mode 100644 index 0000000..0fd013b --- /dev/null +++ b/examples/energetics/ch4/cmmd_property.txt @@ -0,0 +1,48 @@ +------------------------------------------------------------- +----------------------- !PROPERTIES! ------------------------ +------------------------------------------------------------- +# ----------------------------------------------------------- +$ THERMOCHEMISTRY_Energies + description: The Thermochemistry energies + geom. index: 0 + prop. index: 1 + Temperature (Kelvin) : 298.1500000000 + Pressure (atm) : 1.0000000000 + Total Mass (AMU) : 16.0430000000 + Spin Degeneracy : 1.0000000000 + Electronic Energy (Hartree) : -4.1744532782 + Translational Energy (Hartree) : 0.0014162714 + Rotational Energy (Hartree) : 0.0014162714 + Vibrational Energy (Hartree) : 0.0000286783 + Number of frequencies : 15 + Scaling Factor for frequencies : 1.0000000000 + Vibrational frequencies : + 0 + 0 0.000000 + 1 0.000000 + 2 0.000000 + 3 0.000000 + 4 0.000000 + 5 0.000000 + 6 1411.894158 + 7 1411.942387 + 8 1411.989208 + 9 1567.724975 + 10 1567.756664 + 11 2918.147432 + 12 2930.722274 + 13 2930.813685 + 14 2930.996046 + Zero Point Energy (Hartree) : 0.0434719647 + Inner Energy (Hartree) : -4.1281200924 + Enthalpy (Hartree) : -4.1271758833 + Electronic entropy : 0.0000000000 + Rotational entropy : 0.0048333747 + Vibrational entropy : 0.0000327813 + Translational entropy : 0.0048333747 + Entropy : 0.0211457665 + Gibbs Energy (Hartree) : -4.1483216498 + Is Linear : false +# ------------------------------------------------------------- +----------------------- !GEOMETRIES! ------------------------ +# ------------------------------------------------------------- diff --git a/examples/energetics/ch4/cmmd_trj.xyz b/examples/energetics/ch4/cmmd_trj.xyz new file mode 100644 index 0000000..69b7338 --- /dev/null +++ b/examples/energetics/ch4/cmmd_trj.xyz @@ -0,0 +1,21 @@ +5 +Coordinates from ORCA-job cmmd E -40.451784938188 + C 0.956890 -0.061120 -0.066380 + H 2.049080 -0.061120 -0.066380 + H 0.592820 0.288480 -1.034950 + H 0.592820 0.602900 0.720670 + H 0.592820 -1.074720 0.115150 +5 +Coordinates from ORCA-job cmmd E -40.451924540961 + C 0.956878 -0.061120 -0.066402 + H 2.056475 -0.061105 -0.066362 + H 0.590353 0.290846 -1.041510 + H 0.590377 0.607388 0.725999 + H 0.590347 -1.081589 0.116385 +5 +Coordinates from ORCA-job cmmd E -40.451924547020 + C 0.956873 -0.061122 -0.066413 + H 2.056522 -0.061098 -0.066350 + H 0.590332 0.290862 -1.041563 + H 0.590374 0.607414 0.726039 + H 0.590328 -1.081636 0.116397 diff --git a/examples/energetics/ch4/geom.smi b/examples/energetics/ch4/geom.smi new file mode 100644 index 0000000..3cc58df --- /dev/null +++ b/examples/energetics/ch4/geom.smi @@ -0,0 +1 @@ +C diff --git a/examples/energetics/ch4/geom.xyz b/examples/energetics/ch4/geom.xyz new file mode 100644 index 0000000..594f2c0 --- /dev/null +++ b/examples/energetics/ch4/geom.xyz @@ -0,0 +1,7 @@ +5 +XYZ file generated by Avogadro. +C -2.23209 1.11879 -0.00000 +H -1.43210 0.87042 0.66574 +H -1.90949 1.88312 -0.67574 +H -2.51738 0.24944 -0.55475 +H -3.06940 1.47217 0.56475 diff --git a/examples/energetics/ch4/run.sh b/examples/energetics/ch4/run.sh new file mode 100644 index 0000000..f72e163 --- /dev/null +++ b/examples/energetics/ch4/run.sh @@ -0,0 +1,10 @@ +#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export LD_LIBRARY_PATH=/home/adit/opt/openmpi411/lib:$LD_LIBRARY_PATH +export PATH=/home/adit/opt/openmpi411/bin:$PATH +export OMP_NUM_THREADS=1 +cd $PWD +$ORCA_COMMAND cmmd.in > cmmd.out --oversubscribe diff --git a/examples/energetics/ch4/run_babel.sh b/examples/energetics/ch4/run_babel.sh new file mode 100644 index 0000000..0d5d00e --- /dev/null +++ b/examples/energetics/ch4/run_babel.sh @@ -0,0 +1,8 @@ +#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export OMP_NUM_THREADS=1 +cd $PWD +obabel geom.smi -O geom.xyz --gen3d diff --git a/examples/energetics/ch4/slurm-2576.out b/examples/energetics/ch4/slurm-2576.out new file mode 100644 index 0000000..b7d75ac --- /dev/null +++ b/examples/energetics/ch4/slurm-2576.out @@ -0,0 +1 @@ +1 molecule converted diff --git a/examples/energetics/ch4/slurm-2577.out b/examples/energetics/ch4/slurm-2577.out new file mode 100644 index 0000000..e69de29 diff --git a/examples/energetics/ch4/slurm-2602.out b/examples/energetics/ch4/slurm-2602.out new file mode 100644 index 0000000..e69de29 diff --git a/examples/energetics/co2/cmmd.engrad b/examples/energetics/co2/cmmd.engrad new file mode 100644 index 0000000..d1d004b --- /dev/null +++ b/examples/energetics/co2/cmmd.engrad @@ -0,0 +1,26 @@ +# +# Number of atoms +# + 3 +# +# The current total energy in Eh +# + -10.306829455250 +# +# The current gradient in Eh/bohr +# + -0.042660634499 + -0.000000000306 + 0.000000001629 + -0.000000242791 + 0.000000000542 + -0.000000002879 + 0.042660877290 + -0.000000000236 + 0.000000001251 +# +# The atomic numbers and current coordinates in Bohr +# + 8 2.0516285 0.0008882 0.1843806 + 6 4.2499940 0.0008882 0.1843806 + 8 6.4483597 0.0008882 0.1843806 diff --git a/examples/energetics/co2/cmmd.gbw b/examples/energetics/co2/cmmd.gbw new file mode 100644 index 0000000..6c034a1 Binary files /dev/null and b/examples/energetics/co2/cmmd.gbw differ diff --git a/examples/energetics/co2/cmmd.hess b/examples/energetics/co2/cmmd.hess new file mode 100644 index 0000000..c6a4c46 --- /dev/null +++ b/examples/energetics/co2/cmmd.hess @@ -0,0 +1,116 @@ + +$orca_hessian_file + +$act_atom + 0 + +$act_coord + 0 + +$act_energy + -10.306829 + +$hessian +9 + 0 1 2 3 4 + 0 1.0172558866E+00 3.7717939410E-10 -2.0158590912E-09 -9.6522099886E-01 -3.3453629031E-10 + 1 3.7717939410E-10 4.6257550965E-02 7.1422933750E-13 -3.9371313327E-10 -4.8415046700E-02 + 2 -2.0158590912E-09 7.1422933750E-13 4.6257550963E-02 2.1016768163E-09 -2.8402779435E-12 + 3 -9.6522099886E-01 -3.9371313327E-10 2.1016768163E-09 1.9304270433E+00 1.2319228909E-10 + 4 -3.3453629031E-10 -4.8415046700E-02 -2.8402779435E-12 1.2319228909E-10 1.4621391619E-01 + 5 1.7855160986E-09 6.4867390050E-13 -4.8415046685E-02 -6.5106717659E-10 2.0327540885E-12 + 6 -5.2027873836E-02 2.2757391073E-13 1.8907040842E-12 -9.6522007231E-01 2.3591578074E-10 + 7 -2.0432886188E-12 -2.2534365607E-02 2.5381625415E-12 2.6245214419E-10 -4.8415147821E-02 + 8 1.3193083418E-11 -1.1466340465E-12 -2.2534365615E-02 -1.4073202047E-09 2.9823040150E-13 + 5 6 7 8 + 0 1.7855160986E-09 -5.2027873836E-02 -2.0432886188E-12 1.3193083418E-11 + 1 6.4867390050E-13 2.2757391073E-13 -2.2534365607E-02 -1.1466340465E-12 + 2 -4.8415046685E-02 1.8907040842E-12 2.5381625415E-12 -2.2534365615E-02 + 3 -6.5106717659E-10 -9.6522007231E-01 2.6245214419E-10 -1.4073202047E-09 + 4 2.0327540885E-12 2.3591578074E-10 -4.8415147821E-02 2.9823040150E-13 + 5 1.4621391619E-01 -1.2654105292E-09 -3.1249372990E-12 -4.8415147827E-02 + 6 -1.2654105292E-09 1.0172549601E+00 -2.6859343894E-10 1.4374199555E-09 + 7 -3.1249372990E-12 -2.6859343894E-10 4.6257653100E-02 8.7979902001E-13 + 8 -4.8415147827E-02 1.4374199555E-09 8.7979902001E-13 4.6257653101E-02 + +$vibrational_frequencies +9 + 0 0.000000 + 1 0.000000 + 2 0.000000 + 3 0.000000 + 4 0.000000 + 5 600.703532 + 6 600.703532 + 7 1328.912392 + 8 2416.816551 + +$normal_modes +9 9 + 0 1 2 3 4 + 0 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 5 6 7 8 + 0 -2.3648407580E-09 -4.6552238897E-10 -7.0710664842E-01 -3.3154792498E-01 + 1 1.2276547308E-01 -3.0798137360E-01 -2.4533875555E-10 -1.9830812166E-10 + 2 -3.0798137360E-01 -1.2276547308E-01 1.3121764702E-09 1.0587844555E-09 + 3 3.0553128916E-10 5.9475780235E-11 -3.5369919662E-07 8.8326227666E-01 + 4 -3.2705431550E-01 8.2048017898E-01 6.5359681247E-10 5.7884064953E-11 + 5 8.2048017898E-01 3.2705431550E-01 -3.4957149607E-09 -3.0583792470E-10 + 6 2.1354678417E-09 4.2087184936E-10 7.0710691395E-01 -3.3154746879E-01 + 7 1.2276545906E-01 -3.0798133843E-01 -2.4533886896E-10 1.5485256168E-10 + 8 -3.0798133843E-01 -1.2276545906E-01 1.3121770764E-09 -8.2918139823E-10 + +# +# The atoms: label mass x y z (in bohrs) +# +$atoms +3 + O 15.99900 2.051628489027 0.000888170893 0.184380580973 + C 12.01100 4.249993991510 0.000888172063 0.184380574714 + O 15.99900 6.448359745030 0.000888170893 0.184380580973 + +$actual_temperature + 0.000000 + +$frequency_scale_factor + 1.000000 + +$dipole_derivatives +9 + -1.4000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 -4.0000000000E-01 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 -4.0000000000E-01 + 3.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 8.0000000000E-01 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 8.0000000000E-01 + -1.4000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 -4.0000000000E-01 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 -4.0000000000E-01 + +# +# The IR spectrum +# wavenumber eps Int TX TY TZ +# +$ir_spectrum +9 + 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 + 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 + 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 + 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 + 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 + 600.70 0.01413744 71.44481416 0.000000 -0.031733 0.079608 + 600.70 0.01413744 71.44481416 0.000000 0.079608 0.031733 + 1328.91 0.00000000 0.00000000 -0.000000 0.000000 -0.000000 + 2416.82 0.19163901 968.46501055 0.157305 0.000000 -0.000000 + + +$end + diff --git a/examples/energetics/co2/cmmd.in b/examples/energetics/co2/cmmd.in new file mode 100644 index 0000000..e3ceca1 --- /dev/null +++ b/examples/energetics/co2/cmmd.in @@ -0,0 +1,13 @@ +#CMMDE generated Orca input file +!XTB2 Numfreq +%pal + nprocs 1 +end + +*xyzfile 0 1 cmmd.xyz + +%freq + scalfreq 1 + Temp 298.15 + Pressure 1.0 +end diff --git a/examples/energetics/co2/cmmd.opt b/examples/energetics/co2/cmmd.opt new file mode 100644 index 0000000..d09bbd0 --- /dev/null +++ b/examples/energetics/co2/cmmd.opt @@ -0,0 +1,119 @@ + +$orca_opt_file + +$trust + 0.300000000000 + +$epredict + 0.000000000000 + +$ediffsc + 1000.000000000000 + +$ctyp + 3 + +$coordinates + 4 9 + 1.98799189 0.00088817 0.18438058 4.24999408 0.00088817 0.18438058 + 6.51199626 0.00088817 0.18438058 + 2.04568896 0.00088817 0.18438058 4.24999407 0.00088817 0.18438058 + 6.45429920 0.00088817 0.18438058 + 2.05236544 0.00088817 0.18438058 4.24999403 0.00088817 0.18438057 + 6.44762275 0.00088817 0.18438058 + 2.05162112 0.00088817 0.18438058 4.24999366 0.00088817 0.18438057 + 6.44836745 0.00088817 0.18438058 + +# redundant internal coordinates +# nbonds nangles ndihedrals nimpropers ncartesians +# bond definitions A B +# angle definitions A B C +# dihedral definitions A B C D +# improper torsion definitions A B C D +# cartesian definitions A x/y/z +$redundant_internals + 2 2 0 0 0 + 1 0 0 + 2 1 0 + 0 1 2 -8 0 + 0 1 2 -4 0 +$energies + 4 + -188.3560728084584639 + -188.3604090030537179 + -188.3604497811382998 + -188.3604503522372795 + +$gradients + 4 9 + -0.0660464538439282 0.0000000053304393 0.0000000001716335 0.0000000128165979 + 0.0000000022640539 0.0000000026807788 0.0660464549296912 -0.0000000161230601 + -0.0000000078716251 + -0.0068505804958569 0.0000000053495906 -0.0000000149072329 0.0000001199697298 + -0.0000000003533555 -0.0000000010682996 0.0068504632637335 0.0000000035999274 + 0.0000000055705466 + 0.0008590760165977 0.0000000043006531 -0.0000000143543937 0.0000014546664970 + 0.0000000003891685 -0.0000000038394442 -0.0008605282115356 0.0000000010853741 + 0.0000000041938126 + -0.0000082136982629 0.0000000047182270 -0.0000000144218323 -0.0000011585474631 + 0.0000000026750576 -0.0000000057815938 0.0000093738124540 0.0000000018118397 + 0.0000000052452088 + +$redundant_coords + 4 4 + 2.2620021823037382 2.2620021823037373 3.1415926535897931 3.1415926535897931 + + 2.2043051168065126 2.2043051239545850 3.1415926535897931 3.1415926535897931 + + 2.1976285904240038 2.1976287143764415 3.1415926535897931 3.1415926535897931 + + 2.1983725358524921 2.1983737944425048 3.1415926535897931 3.1415926535897931 + + +$redundant_gradients + 4 4 + 0.0660464584780485 0.0660464502955709 0.0000000025534548 -0.0000000021769249 + + 0.0068505814083924 0.0068504623511980 -0.0000000015947643 -0.0000000012124678 + + -0.0008590751927447 -0.0008605290353886 -0.0000000007682665 -0.0000000004112485 + + 0.0000082142205056 0.0000093732902113 -0.0000000001966618 0.0000000003977327 + + +$hessian_approx + 9 9 + 0 1 2 3 4 5 + 0 1.150980 -0.000000 0.000000 -1.136192 -0.000002 0.000001 + 1 -0.000000 0.535644 -0.000000 -0.000000 -1.071288 -0.000000 + 2 0.000000 -0.000000 0.535644 0.000000 -0.000000 -1.071288 + 3 -1.136192 -0.000000 0.000000 2.274183 -0.000000 0.000000 + 4 -0.000002 -1.071288 -0.000000 -0.000000 2.142575 -0.000000 + 5 0.000001 -0.000000 -1.071288 0.000000 -0.000000 2.142575 + 6 -0.014788 0.000000 -0.000000 -1.137992 0.000002 -0.000001 + 7 -0.000000 0.535644 -0.000000 -0.000000 -1.071288 -0.000000 + 8 -0.000001 0.000000 0.535644 -0.000000 0.000000 -1.071288 + 6 7 8 + 0 -0.014788 -0.000000 -0.000001 + 1 0.000000 0.535644 0.000000 + 2 -0.000000 -0.000000 0.535644 + 3 -1.137992 -0.000000 -0.000000 + 4 0.000002 -1.071288 0.000000 + 5 -0.000001 -0.000000 -1.071288 + 6 1.152778 0.000000 0.000001 + 7 0.000000 0.535644 0.000000 + 8 0.000001 0.000000 0.535644 + +$bmatrix + 4 9 + 0 1 2 3 4 5 + 0 -1.000000 -0.000000 0.000000 1.000000 0.000000 -0.000000 + 1 0.000000 0.000000 0.000000 -1.000000 0.000000 -0.000000 + 2 0.000000 -1.000000 0.000000 -0.000000 2.000000 -0.000000 + 3 0.000000 -0.000000 1.000000 -0.000000 0.000000 -2.000000 + 6 7 8 + 0 0.000000 0.000000 0.000000 + 1 1.000000 -0.000000 0.000000 + 2 -0.000000 -1.000000 0.000000 + 3 -0.000000 0.000000 1.000000 + diff --git a/examples/energetics/co2/cmmd.out b/examples/energetics/co2/cmmd.out new file mode 100644 index 0000000..de4ad36 --- /dev/null +++ b/examples/energetics/co2/cmmd.out @@ -0,0 +1,647 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ###### ,####, + ## ## ## ,#' ## #' '# # #' '# + ## ## ####### ## ,######, #####, # # + '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# + '#######' ## ## '#######' #' '# #####' # '####' + + + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship and core code : Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 5.0.2 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Marcus Kettner : VPT2 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : Initial AUTO-CI + Lucas Lang : DCDCAS + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, + C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT + MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, + LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, + nearIR, NL-DFT gradient (VV10), updates on ESD, + ML-optimized integration grids + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 5.1.0 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED + Core in use : SkylakeX + Copyright (c) 2011-2014, The OpenBLAS Project + + + + +*************************************** +The coordinates will be read from file: cmmd.xyz +*************************************** + + +Your calculation utilizes the semiempirical GFN2-xTB method +Please cite in your paper: +C. Bannwarth, Ehlert S., S. Grimme, J. Chem. Theory Comput., 15, (2019), 1652. + + +================================================================================ + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + +WARNING: Old DensityContainer found on disk! + Will remove this file - + If you want to keep old densities, please start your calculation with a different basename. + +WARNING: Gradients needed for Numerical Frequencies + ===> : Setting RunTyp to EnGrad + +WARNING: Found dipole moment calculation with XTB calculation + ===> : Switching off dipole moment calculation + + +WARNING: TRAH-SCF for XTB is not implemented! + ===> : Turning TRAH off! + +================================================================================ + INPUT FILE +================================================================================ +NAME = cmmd.in +| 1> #CMMDE generated Orca input file +| 2> !XTB2 Numfreq +| 3> %pal +| 4> nprocs 1 +| 5> end +| 6> +| 7> *xyzfile 0 1 cmmd.xyz +| 8> +| 9> %freq +| 10> scalfreq 1 +| 11> Temp 298.15 +| 12> Pressure 1.0 +| 13> end +| 14> +| 15> ****END OF INPUT**** +================================================================================ + + ******************************* + * Energy+Gradient Calculation * + ******************************* + + ----------------------------------------------------------- + | ===================== | + | x T B | + | ===================== | + | S. Grimme | + | Mulliken Center for Theoretical Chemistry | + | University of Bonn | + | Aditya W. Sakti | + | Departemen Kimia | + | Universitas Pertamina | + ----------------------------------------------------------- + + * xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 + + xtb is free software: you can redistribute it and/or modify it under + the terms of the GNU Lesser General Public License as published by + the Free Software Foundation, either version 3 of the License, or + (at your option) any later version. + + xtb is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU Lesser General Public License for more details. + + Cite this work as: + * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, + J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, + e01493. DOI: 10.1002/wcms.1493 + + for GFN2-xTB: + * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, + 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 + for GFN1-xTB: + * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, + 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 + for GFN0-xTB: + * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. + DOI: 10.26434/chemrxiv.8326202.v1 + for GFN-FF: + * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. + DOI: 10.1002/anie.202004239 + + for ALPB and GBSA implicit solvation: + * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., + 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 + + for DFT-D4: + * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, + 147, 034112. DOI: 10.1063/1.4993215 + * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, + C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. + DOI: 10.1063/1.5090222 + * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. + 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A + + for sTDA-xTB: + * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. + DOI: 10.1063/1.4959605 + + in the mass-spec context: + * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. + DOI: 10.1039/c7sc00601b + * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. + DOI: 10.1021/acsomega.9b02011 + + for metadynamics refer to: + * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 + DOI: 10.1021/acs.jctc.9b00143 + + for SPH calculations refer to: + * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 + DOI: 10.1021/acs.jctc.0c01306 + + with help from (in alphabetical order) + P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher + M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman + C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer + J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher + M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber + + * started run on 2022/04/28 at 11:27:29.719 + + ------------------------------------------------- + | Calculation Setup | + ------------------------------------------------- + + program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 + hostname : compute + calculation namespace : cmmd + coordinate file : cmmd_XTB.xyz + number of atoms : 3 + number of electrons : 16 + charge : 0 + spin : 0.0 + first test random number : 0.68590959901946 + + ID Z sym. atoms + 1 8 O 1, 3 + 2 6 C 2 + + ------------------------------------------------- + | G F N 2 - x T B | + ------------------------------------------------- + + Reference 10.1021/acs.jctc.8b01176 + * Hamiltonian: + H0-scaling (s, p, d) 1.850000 2.230000 2.230000 + zeta-weighting 0.500000 + * Dispersion: + s8 2.700000 + a1 0.520000 + a2 5.000000 + s9 5.000000 + * Repulsion: + kExp 1.500000 1.000000 + rExp 1.000000 + * Coulomb: + alpha 2.000000 + third order shell-resolved + anisotropic true + a3 3.000000 + a5 4.000000 + cn-shift 1.200000 + cn-exp 4.000000 + max-rad 5.000000 + + + ................................................... + : SETUP : + :.................................................: + : # basis functions 12 : + : # atomic orbitals 12 : + : # shells 6 : + : # electrons 16 : + : max. iterations 250 : + : Hamiltonian GFN2-xTB : + : restarted? false : + : GBSA solvation false : + : PC potential false : + : electronic temp. 300.0000000 K : + : accuracy 1.0000000 : + : -> integral cutoff 0.2500000E+02 : + : -> integral neglect 0.1000000E-07 : + : -> SCF convergence 0.1000000E-05 Eh : + : -> wf. convergence 0.1000000E-03 e : + : Broyden damping 0.4000000 : + ................................................... + + iter E dE RMSdq gap omega full diag + 1 -10.3965360 -0.103965E+02 0.837E+00 8.67 0.0 T + 2 -10.4101892 -0.136532E-01 0.431E+00 7.88 1.0 T + 3 -10.4094776 0.711590E-03 0.204E+00 8.23 1.0 T + 4 -10.4117031 -0.222544E-02 0.655E-02 7.98 1.0 T + 5 -10.4117158 -0.127551E-04 0.707E-03 8.00 8.2 T + 6 -10.4117158 -0.371099E-09 0.255E-03 7.99 22.6 T + 7 -10.4117158 -0.126620E-07 0.789E-05 7.99 731.6 T + 8 -10.4117158 0.113864E-11 0.304E-05 7.99 1897.3 T + + *** convergence criteria satisfied after 8 iterations *** + + # Occupation Energy/Eh Energy/eV + ------------------------------------------------------------- + 1 2.0000 -0.8071320 -21.9632 + 2 2.0000 -0.7942628 -21.6130 + 3 2.0000 -0.6642345 -18.0747 + 4 2.0000 -0.6586945 -17.9240 + 5 2.0000 -0.6586945 -17.9240 + 6 2.0000 -0.6017795 -16.3753 + 7 2.0000 -0.5339897 -14.5306 + 8 2.0000 -0.5339897 -14.5306 (HOMO) + 9 -0.2401980 -6.5361 (LUMO) + 10 -0.2401980 -6.5361 + 11 0.2460866 6.6964 + 12 1.2242558 33.3137 + ------------------------------------------------------------- + HL-Gap 0.2937917 Eh 7.9945 eV + Fermi-level -0.3870939 Eh -10.5334 eV + + SCC (total) 0 d, 0 h, 0 min, 0.008 sec + SCC setup ... 0 min, 0.000 sec ( 0.895%) + Dispersion ... 0 min, 0.000 sec ( 0.159%) + classical contributions ... 0 min, 0.000 sec ( 0.101%) + integral evaluation ... 0 min, 0.000 sec ( 2.187%) + iterations ... 0 min, 0.008 sec ( 90.726%) + molecular gradient ... 0 min, 0.000 sec ( 3.490%) + printout ... 0 min, 0.000 sec ( 2.293%) + + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: SUMMARY :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: total energy -10.306829455248 Eh :: + :: gradient norm 0.060331419568 Eh/a0 :: + :: HOMO-LUMO gap 7.994478852059 eV :: + ::.................................................:: + :: SCC energy -10.411715834534 Eh :: + :: -> isotropic ES 0.032208314694 Eh :: + :: -> anisotropic ES 0.003353522512 Eh :: + :: -> anisotropic XC 0.000791903701 Eh :: + :: -> dispersion -0.000686207603 Eh :: + :: repulsion energy 0.104886381085 Eh :: + :: add. restraining 0.000000000000 Eh :: + :: total charge 0.000000000000 e :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + + +Property printout bound to 'properties.out' + + ------------------------------------------------- + | TOTAL ENERGY -10.306829455248 Eh | + | GRADIENT NORM 0.060331419568 Eh/α | + | HOMO-LUMO GAP 7.994478852059 eV | + ------------------------------------------------- + +------------------------------------------------------------------------ + * finished run on 2022/04/28 at 11:27:29.735 +------------------------------------------------------------------------ + total: + * wall-time: 0 d, 0 h, 0 min, 0.016 sec + * cpu-time: 0 d, 0 h, 0 min, 0.010 sec + * ratio c/w: 0.598 speedup + SCF: + * wall-time: 0 d, 0 h, 0 min, 0.009 sec + * cpu-time: 0 d, 0 h, 0 min, 0.002 sec + * ratio c/w: 0.249 speedup + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -10.306829455250 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL FREQUENCIES +---------------------------------------------------------------------------- + +Number of atoms ... 3 +Central differences ... used +Number of displacements ... 18 +Numerical increment ... 5.000e-03 bohr +IR-spectrum generation ... on +Raman-spectrum generation ... off +Surface Crossing Hessian ... off + +The output will be reduced. Please look at the following files: +SCF program output ... >cmmd.lastscf +Integral program output ... >cmmd.lastint +Gradient program output ... >cmmd.lastgrad +Dipole moment program output ... >cmmd.lastmom +AutoCI program output ... >cmmd.lastautoci + + << Calculating on displaced geometry 1 (of 18) >> + << Calculating on displaced geometry 2 (of 18) >> + << Calculating on displaced geometry 3 (of 18) >> + << Calculating on displaced geometry 4 (of 18) >> + << Calculating on displaced geometry 5 (of 18) >> + << Calculating on displaced geometry 6 (of 18) >> + << Calculating on displaced geometry 7 (of 18) >> + << Calculating on displaced geometry 8 (of 18) >> + << Calculating on displaced geometry 9 (of 18) >> + << Calculating on displaced geometry 10 (of 18) >> + << Calculating on displaced geometry 11 (of 18) >> + << Calculating on displaced geometry 12 (of 18) >> + << Calculating on displaced geometry 13 (of 18) >> + << Calculating on displaced geometry 14 (of 18) >> + << Calculating on displaced geometry 15 (of 18) >> + << Calculating on displaced geometry 16 (of 18) >> + << Calculating on displaced geometry 17 (of 18) >> + << Calculating on displaced geometry 18 (of 18) >> + +----------------------- +VIBRATIONAL FREQUENCIES +----------------------- + +Scaling factor for frequencies = 1.000000000 (already applied!) + + 0: 0.00 cm**-1 + 1: 0.00 cm**-1 + 2: 0.00 cm**-1 + 3: 0.00 cm**-1 + 4: 0.00 cm**-1 + 5: 600.70 cm**-1 + 6: 600.70 cm**-1 + 7: 1328.91 cm**-1 + 8: 2416.82 cm**-1 + + +------------ +NORMAL MODES +------------ + +These modes are the cartesian displacements weighted by the diagonal matrix +M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom +Thus, these vectors are normalized but *not* orthogonal + + 0 1 2 3 4 5 + 0 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 + 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.122765 + 2 0.000000 0.000000 0.000000 0.000000 0.000000 -0.307981 + 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 0.000000 0.000000 0.000000 0.000000 0.000000 -0.327054 + 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.820480 + 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.122765 + 8 0.000000 0.000000 0.000000 0.000000 0.000000 -0.307981 + 6 7 8 + 0 -0.000000 -0.707107 -0.331548 + 1 -0.307981 -0.000000 -0.000000 + 2 -0.122765 0.000000 0.000000 + 3 0.000000 -0.000000 0.883262 + 4 0.820480 0.000000 0.000000 + 5 0.327054 -0.000000 -0.000000 + 6 0.000000 0.707107 -0.331547 + 7 -0.307981 -0.000000 0.000000 + 8 -0.122765 0.000000 -0.000000 + + +----------- +IR SPECTRUM +----------- + + Mode freq eps Int T**2 TX TY TZ + cm**-1 L/(mol*cm) km/mol a.u. +---------------------------------------------------------------------------- + 5: 600.70 0.014137 71.44 0.007344 ( 0.000000 -0.031733 0.079608) + 6: 600.70 0.014137 71.44 0.007344 ( 0.000000 0.079608 0.031733) + 7: 1328.91 0.000000 0.00 0.000000 (-0.000000 0.000000 -0.000000) + 8: 2416.82 0.191639 968.47 0.024745 ( 0.157305 0.000000 -0.000000) + +* The epsilon (eps) is given for a Dirac delta lineshape. +** The dipole moment derivative (T) already includes vibrational overlap. + +The first frequency considered to be a vibration is 5 +The total number of vibrations considered is 4 + + +-------------------------- +THERMOCHEMISTRY AT 298.15K +-------------------------- + +Temperature ... 298.15 K +Pressure ... 1.00 atm +Total Mass ... 44.01 AMU +The molecule is recognized as being linear + +Throughout the following assumptions are being made: + (1) The electronic state is orbitally nondegenerate + (2) There are no thermally accessible electronically excited states + (3) Hindered rotations indicated by low frequency modes are not + treated as such but are treated as vibrations and this may + cause some error + (4) All equations used are the standard statistical mechanics + equations for an ideal gas + (5) All vibrations are strictly harmonic + +freq. 600.70 E(vib) ... 0.10 +freq. 600.70 E(vib) ... 0.10 +freq. 1328.91 E(vib) ... 0.01 +freq. 2416.82 E(vib) ... 0.00 + +------------ +INNER ENERGY +------------ + +The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) + E(el) - is the total energy from the electronic structure calculation + = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) + E(ZPE) - the the zero temperature vibrational energy from the frequency calculation + E(vib) - the the finite temperature correction to E(ZPE) due to population + of excited vibrational states + E(rot) - is the rotational thermal energy + E(trans)- is the translational thermal energy + +Summary of contributions to the inner energy U: +Electronic energy ... -10.30682946 Eh +Zero point energy ... 0.01127041 Eh 7.07 kcal/mol +Thermal vibrational correction ... 0.00032921 Eh 0.21 kcal/mol +Thermal rotational correction ... 0.00094418 Eh 0.59 kcal/mol +Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol +----------------------------------------------------------------------- +Total thermal energy -10.29286939 Eh + + +Summary of corrections to the electronic energy: +(perhaps to be used in another calculation) +Total thermal correction 0.00268966 Eh 1.69 kcal/mol +Non-thermal (ZPE) correction 0.01127041 Eh 7.07 kcal/mol +----------------------------------------------------------------------- +Total correction 0.01396007 Eh 8.76 kcal/mol + + +-------- +ENTHALPY +-------- + +The enthalpy is H = U + kB*T + kB is Boltzmann's constant +Total free energy ... -10.29286939 Eh +Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol +----------------------------------------------------------------------- +Total Enthalpy ... -10.29192518 Eh + + +Note: Rotational entropy computed according to Herzberg +Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 +Point Group: Dinfh, Symmetry Number: 2 +Rotational constants in cm-1: 0.000000 0.389289 0.389289 + +Vibrational entropy computed according to the QRRHO of S. Grimme +Chem.Eur.J. 2012 18 9955 + + +------- +ENTROPY +------- + +The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) + S(el) - electronic entropy + S(vib) - vibrational entropy + S(rot) - rotational entropy + S(trans)- translational entropy +The entropies will be listed as multiplied by the temperature to get +units of energy + +Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol +Vibrational entropy ... 0.00043823 Eh 0.27 kcal/mol +Rotational entropy ... 0.00621658 Eh 3.90 kcal/mol +Translational entropy ... 0.01770880 Eh 11.11 kcal/mol +----------------------------------------------------------------------- +Final entropy term ... 0.02436361 Eh 15.29 kcal/mol + + +------------------- +GIBBS FREE ENERGY +------------------- + +The Gibbs free energy is G = H - T*S + +Total enthalpy ... -10.29192518 Eh +Total entropy correction ... -0.02436361 Eh -15.29 kcal/mol +----------------------------------------------------------------------- +Final Gibbs free energy ... -10.31628879 Eh + +For completeness - the Gibbs free energy minus the electronic energy +G-E(el) ... -0.00945933 Eh -5.94 kcal/mol + + + +Timings for individual modules: + +Sum of individual times ... 44.986 sec (= 0.750 min) +Numerical frequency calculation ... 44.913 sec (= 0.749 min) 99.8 % +XTB module ... 0.073 sec (= 0.001 min) 0.2 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 44 seconds 988 msec diff --git a/examples/energetics/co2/cmmd.xtbrestart b/examples/energetics/co2/cmmd.xtbrestart new file mode 100644 index 0000000..5335099 Binary files /dev/null and b/examples/energetics/co2/cmmd.xtbrestart differ diff --git a/examples/energetics/co2/cmmd.xyz b/examples/energetics/co2/cmmd.xyz new file mode 100644 index 0000000..36f500a --- /dev/null +++ b/examples/energetics/co2/cmmd.xyz @@ -0,0 +1,5 @@ +3 +Coordinates from ORCA-job cmmd + O 1.08567503629188 0.00046999979347 0.09757000110407 + C 2.24899995571885 0.00047000041305 0.09756999779185 + O 3.41232500798927 0.00046999979347 0.09757000110407 diff --git a/examples/energetics/co2/cmmd_property.txt b/examples/energetics/co2/cmmd_property.txt new file mode 100644 index 0000000..13a7075 --- /dev/null +++ b/examples/energetics/co2/cmmd_property.txt @@ -0,0 +1,42 @@ +------------------------------------------------------------- +----------------------- !PROPERTIES! ------------------------ +------------------------------------------------------------- +# ----------------------------------------------------------- +$ THERMOCHEMISTRY_Energies + description: The Thermochemistry energies + geom. index: 0 + prop. index: 1 + Temperature (Kelvin) : 298.1500000000 + Pressure (atm) : 1.0000000000 + Total Mass (AMU) : 44.0090000000 + Spin Degeneracy : 1.0000000000 + Electronic Energy (Hartree) : -10.3068294552 + Translational Energy (Hartree) : 0.0014162714 + Rotational Energy (Hartree) : 0.0009441809 + Vibrational Energy (Hartree) : 0.0003292089 + Number of frequencies : 9 + Scaling Factor for frequencies : 1.0000000000 + Vibrational frequencies : + 0 + 0 0.000000 + 1 0.000000 + 2 0.000000 + 3 0.000000 + 4 0.000000 + 5 600.703532 + 6 600.703532 + 7 1328.912392 + 8 2416.816551 + Zero Point Energy (Hartree) : 0.0112704051 + Inner Energy (Hartree) : -10.2928693888 + Enthalpy (Hartree) : -10.2919251798 + Electronic entropy : 0.0000000000 + Rotational entropy : 0.0062165785 + Vibrational entropy : 0.0004382285 + Translational entropy : 0.0062165785 + Entropy : 0.0243636075 + Gibbs Energy (Hartree) : -10.3162887873 + Is Linear : false +# ------------------------------------------------------------- +----------------------- !GEOMETRIES! ------------------------ +# ------------------------------------------------------------- diff --git a/examples/energetics/co2/cmmd_trj.xyz b/examples/energetics/co2/cmmd_trj.xyz new file mode 100644 index 0000000..7dbbbf3 --- /dev/null +++ b/examples/energetics/co2/cmmd_trj.xyz @@ -0,0 +1,25 @@ +3 +Coordinates from ORCA-job cmmd E -188.356072808458 + O 1.052000 0.000470 0.097570 + C 2.249000 0.000470 0.097570 + O 3.446000 0.000470 0.097570 +3 +Coordinates from ORCA-job cmmd E -188.360409003054 + O 1.082532 0.000470 0.097570 + C 2.249000 0.000470 0.097570 + O 3.415468 0.000470 0.097570 +3 +Coordinates from ORCA-job cmmd E -188.360449781138 + O 1.086065 0.000470 0.097570 + C 2.249000 0.000470 0.097570 + O 3.411935 0.000470 0.097570 +3 +Coordinates from ORCA-job cmmd E -188.360450352237 + O 1.085671 0.000470 0.097570 + C 2.249000 0.000470 0.097570 + O 3.412329 0.000470 0.097570 +3 +Coordinates from ORCA-job cmmd E -188.360450353656 + O 1.085675 0.000470 0.097570 + C 2.249000 0.000470 0.097570 + O 3.412325 0.000470 0.097570 diff --git a/examples/energetics/co2/geom.smi b/examples/energetics/co2/geom.smi new file mode 100644 index 0000000..8430009 --- /dev/null +++ b/examples/energetics/co2/geom.smi @@ -0,0 +1 @@ +O=C=O diff --git a/examples/energetics/co2/geom.xyz b/examples/energetics/co2/geom.xyz new file mode 100644 index 0000000..173c633 --- /dev/null +++ b/examples/energetics/co2/geom.xyz @@ -0,0 +1,5 @@ +3 + +O 1.05200 0.00047 0.09757 +C 2.24900 0.00047 0.09757 +O 3.44600 0.00047 0.09757 diff --git a/examples/energetics/co2/run.sh b/examples/energetics/co2/run.sh new file mode 100644 index 0000000..f72e163 --- /dev/null +++ b/examples/energetics/co2/run.sh @@ -0,0 +1,10 @@ +#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export LD_LIBRARY_PATH=/home/adit/opt/openmpi411/lib:$LD_LIBRARY_PATH +export PATH=/home/adit/opt/openmpi411/bin:$PATH +export OMP_NUM_THREADS=1 +cd $PWD +$ORCA_COMMAND cmmd.in > cmmd.out --oversubscribe diff --git a/examples/energetics/co2/run_babel.sh b/examples/energetics/co2/run_babel.sh new file mode 100644 index 0000000..0d5d00e --- /dev/null +++ b/examples/energetics/co2/run_babel.sh @@ -0,0 +1,8 @@ +#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export OMP_NUM_THREADS=1 +cd $PWD +obabel geom.smi -O geom.xyz --gen3d diff --git a/examples/energetics/co2/slurm-2578.out b/examples/energetics/co2/slurm-2578.out new file mode 100644 index 0000000..b7d75ac --- /dev/null +++ b/examples/energetics/co2/slurm-2578.out @@ -0,0 +1 @@ +1 molecule converted diff --git a/examples/energetics/co2/slurm-2579.out b/examples/energetics/co2/slurm-2579.out new file mode 100644 index 0000000..e69de29 diff --git a/examples/energetics/co2/slurm-2603.out b/examples/energetics/co2/slurm-2603.out new file mode 100644 index 0000000..e69de29 diff --git a/examples/energetics/h2o/cmmd.engrad b/examples/energetics/h2o/cmmd.engrad new file mode 100644 index 0000000..3599ea2 --- /dev/null +++ b/examples/energetics/h2o/cmmd.engrad @@ -0,0 +1,26 @@ +# +# Number of atoms +# + 3 +# +# The current total energy in Eh +# + -5.070123981300 +# +# The current gradient in Eh/bohr +# + -0.008377591894 + -0.009332836846 + -0.007297711124 + 0.004688751138 + 0.004388014404 + 0.003431157867 + 0.003688840756 + 0.004944822442 + 0.003866553256 +# +# The atomic numbers and current coordinates in Bohr +# + 8 1.7463773 0.0986767 -0.0997319 + 1 3.5707559 0.1789166 -0.0369954 + 1 1.2342827 1.4804000 0.9806980 diff --git a/examples/energetics/h2o/cmmd.gbw b/examples/energetics/h2o/cmmd.gbw new file mode 100644 index 0000000..7af5166 Binary files /dev/null and b/examples/energetics/h2o/cmmd.gbw differ diff --git a/examples/energetics/h2o/cmmd.hess b/examples/energetics/h2o/cmmd.hess new file mode 100644 index 0000000..8898492 --- /dev/null +++ b/examples/energetics/h2o/cmmd.hess @@ -0,0 +1,116 @@ + +$orca_hessian_file + +$act_atom + 0 + +$act_coord + 0 + +$act_energy + -5.070124 + +$hessian +9 + 0 1 2 3 4 + 0 5.0153331710E-01 -5.3060722768E-02 -4.1491079430E-02 -4.3244534659E-01 -4.0084092878E-02 + 1 -5.3060722768E-02 2.8650738494E-01 2.1405136245E-01 -8.0486957880E-03 -3.0519687256E-02 + 2 -4.1491079430E-02 2.1405136245E-01 1.8013792250E-01 -6.2920646425E-03 -1.8871513419E-02 + 3 -4.3244534659E-01 -8.0486957880E-03 -6.2920646425E-03 4.5189264359E-01 3.9039242588E-03 + 4 -4.0084092878E-02 -3.0519687256E-02 -1.8871513419E-02 3.9039242588E-03 3.0226919572E-02 + 5 -3.1341920012E-02 -1.8871689535E-02 -2.1141829960E-02 3.0510466469E-03 2.0971324760E-02 + 6 -6.9088148033E-02 6.1109394648E-02 4.7783125377E-02 -1.9447166108E-02 3.6180182740E-02 + 7 9.3144650593E-02 -2.5598799181E-01 -1.9517992292E-01 4.1448060830E-03 2.9290278726E-04 + 8 7.2832797380E-02 -1.9517987280E-01 -1.5899626281E-01 3.2410666038E-03 -2.0996758124E-03 + 5 6 7 8 + 0 -3.1341920012E-02 -6.9088148033E-02 9.3144650593E-02 7.2832797380E-02 + 1 -1.8871689535E-02 6.1109394648E-02 -2.5598799181E-01 -1.9517987280E-01 + 2 -2.1141829960E-02 4.7783125377E-02 -1.9517992292E-01 -1.5899626281E-01 + 3 3.0510466469E-03 -1.9447166108E-02 4.1448060830E-03 3.2410666038E-03 + 4 2.0971324760E-02 3.6180182740E-02 2.9290278726E-04 -2.0996758124E-03 + 5 1.9805805652E-02 2.8290884407E-02 -2.0995584766E-03 1.3360988061E-03 + 6 2.8290884407E-02 8.8535360763E-02 -9.7289446888E-02 -7.6073856331E-02 + 7 -2.0995584766E-03 -9.7289446888E-02 2.5569524804E-01 1.9727954575E-01 + 8 1.3360988061E-03 -7.6073856331E-02 1.9727954575E-01 1.5766025977E-01 + +$vibrational_frequencies +9 + 0 0.000000 + 1 0.000000 + 2 0.000000 + 3 0.000000 + 4 0.000000 + 5 0.000000 + 6 1591.021914 + 7 3532.222317 + 8 3553.964928 + +$normal_modes +9 9 + 0 1 2 3 4 + 0 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 5 6 7 8 + 0 0.0000000000E+00 4.0721137498E-02 -5.6762076790E-02 -2.9045170495E-02 + 1 0.0000000000E+00 4.5365698453E-02 3.1729345277E-02 -3.2146768540E-02 + 2 0.0000000000E+00 3.5473218659E-02 2.4810723522E-02 -2.5136818297E-02 + 3 0.0000000000E+00 2.7274520573E-02 7.0266957076E-01 7.0767482621E-01 + 4 0.0000000000E+00 -5.5522727783E-01 3.0998203060E-02 -9.7397068783E-03 + 5 0.0000000000E+00 -4.3415585773E-01 2.4236302572E-02 -7.6184151067E-03 + 6 0.0000000000E+00 -6.7360138449E-01 1.9825946352E-01 -2.4666918856E-01 + 7 0.0000000000E+00 -1.6481816815E-01 -5.3460712676E-01 5.1997398255E-01 + 8 0.0000000000E+00 -1.2887591343E-01 -4.1803269704E-01 4.0659059361E-01 + +# +# The atoms: label mass x y z (in bohrs) +# +$atoms +3 + O 15.99900 1.746377337196 0.098676688290 -0.099731938722 + H 1.00800 3.570755883853 0.178916624800 -0.036995438538 + H 1.00800 1.234282723597 1.480400012035 0.980697965930 + +$actual_temperature + 0.000000 + +$frequency_scale_factor + 1.000000 + +$dipole_derivatives +9 + -4.0000000000E-01 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 -6.0000000000E-01 2.0000000000E-01 + 0.0000000000E+00 2.0000000000E-01 -6.0000000000E-01 + 1.0000000000E-01 0.0000000000E+00 0.0000000000E+00 + -1.0000000000E-01 4.0000000000E-01 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 4.0000000000E-01 + 3.0000000000E-01 0.0000000000E+00 0.0000000000E+00 + 1.0000000000E-01 2.0000000000E-01 -2.0000000000E-01 + 1.0000000000E-01 -2.0000000000E-01 3.0000000000E-01 + +# +# The IR spectrum +# wavenumber eps Int TX TY TZ +# +$ir_spectrum +9 + 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 + 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 + 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 + 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 + 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 + 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 + 1591.02 0.02402202 121.39743181 -0.035425 -0.046627 -0.035815 + 3532.22 0.00068734 3.47355421 0.006792 -0.003138 -0.002177 + 3553.96 0.00222411 11.23974807 0.012984 0.004205 0.003002 + + +$end + diff --git a/examples/energetics/h2o/cmmd.in b/examples/energetics/h2o/cmmd.in new file mode 100644 index 0000000..e3ceca1 --- /dev/null +++ b/examples/energetics/h2o/cmmd.in @@ -0,0 +1,13 @@ +#CMMDE generated Orca input file +!XTB2 Numfreq +%pal + nprocs 1 +end + +*xyzfile 0 1 cmmd.xyz + +%freq + scalfreq 1 + Temp 298.15 + Pressure 1.0 +end diff --git a/examples/energetics/h2o/cmmd.opt b/examples/energetics/h2o/cmmd.opt new file mode 100644 index 0000000..c56207b --- /dev/null +++ b/examples/energetics/h2o/cmmd.opt @@ -0,0 +1,108 @@ + +$orca_opt_file + +$trust + 0.300000000000 + +$epredict + 0.000000000000 + +$ediffsc + 1000.000000000000 + +$ctyp + 3 + +$coordinates + 4 9 + 1.74977302 0.10246095 -0.09677288 3.57882004 0.17158713 -0.04272671 + 1.22282288 1.48394524 0.98347017 + 1.74856683 0.10111637 -0.09782426 3.57219877 0.17628338 -0.03905449 + 1.23065035 1.48059358 0.98084934 + 1.74723144 0.09962851 -0.09898768 3.57099818 0.17806796 -0.03765905 + 1.23318633 1.48029686 0.98061731 + 1.74638369 0.09868381 -0.09972637 3.57071543 0.17893384 -0.03698198 + 1.23431682 1.48037568 0.98067894 + +# redundant internal coordinates +# nbonds nangles ndihedrals nimpropers ncartesians +# bond definitions A B +# angle definitions A B C +# dihedral definitions A B C D +# improper torsion definitions A B C D +# cartesian definitions A x/y/z +$redundant_internals + 2 1 0 0 0 + 1 0 0 + 2 0 0 + 1 0 2 0 0 +$energies + 4 + -76.3212379100696410 + -76.3212655904724357 + -76.3212690328680594 + -76.3212696812114473 + +$gradients + 4 9 + -0.0004253922326744 -0.0005001819868337 -0.0003303905934972 0.0025973903065613 + -0.0010880141228024 -0.0008601520349792 -0.0021667166814798 0.0015671654932914 + 0.0012271009412793 + 0.0007834186175729 0.0008428236020004 0.0007251027461325 -0.0003236165648111 + -0.0004686022216160 -0.0003758718456999 -0.0004517894639538 -0.0003950351543238 + -0.0003081717188155 + 0.0003983757946074 0.0004127842267320 0.0003916383200292 -0.0002984982162071 + -0.0001614364453191 -0.0001357999461145 -0.0000926555729789 -0.0002736661866776 + -0.0002137094933613 + 0.0000160541345634 -0.0000138278483816 0.0000596139427747 -0.0000255751549404 + 0.0000054195140033 -0.0000054104954291 0.0000159365342492 -0.0000150225127057 + -0.0000117004532667 + +$redundant_coords + 4 3 + 1.8311505801026724 1.8311472707494942 1.8147573140807562 + 1.8261263372240049 1.8261247413604469 1.8060846250815792 + 1.8264827030928774 1.8264814331491046 1.8015498668250125 + 1.8271735622382301 1.8271728309768116 1.7990716639809692 + +$redundant_gradients + 4 3 + 0.0025276445547656 0.0025267987700943 0.0027615881197076 + -0.0003558507824992 -0.0003559310471405 0.0010632671904284 + -0.0003105383757455 -0.0003106763198600 0.0003530776201266 + -0.0000261697488893 -0.0000262085824290 -0.0000064837205582 + +$hessian_approx + 9 9 + 0 1 2 3 4 5 + 0 0.572190 -0.058342 -0.045804 -0.500828 -0.043281 -0.033824 + 1 -0.058342 0.322567 0.252024 -0.017583 -0.027909 -0.021805 + 2 -0.045804 0.252024 0.196912 -0.014064 -0.021494 -0.016793 + 3 -0.500828 -0.017583 -0.014064 0.530290 0.002073 0.001620 + 4 -0.043281 -0.027909 -0.021494 0.002073 0.030371 0.023734 + 5 -0.033824 -0.021805 -0.016793 0.001620 0.023734 0.018548 + 6 -0.071094 0.076223 0.060101 -0.029696 0.041115 0.032133 + 7 0.101880 -0.294370 -0.230307 0.015444 -0.002639 -0.002068 + 8 0.079687 -0.230155 -0.180068 0.012133 -0.002116 -0.001658 + 6 7 8 + 0 -0.071094 0.101880 0.079687 + 1 0.076223 -0.294370 -0.230155 + 2 0.060101 -0.230307 -0.180068 + 3 -0.029696 0.015444 0.012133 + 4 0.041115 -0.002639 -0.002116 + 5 0.032133 -0.002068 -0.001658 + 6 0.100758 -0.117528 -0.091982 + 7 -0.117528 0.296901 0.232186 + 8 -0.091982 0.232186 0.181576 + +$bmatrix + 3 9 + 0 1 2 3 4 5 + 0 -0.998445 -0.043920 -0.034340 0.998445 0.043920 0.034340 + 1 0.280251 -0.756191 -0.591299 0.000000 0.000000 0.000000 + 2 0.494849 0.551292 0.431077 0.030512 -0.430465 -0.336599 + 6 7 8 + 0 0.000000 0.000000 0.000000 + 1 -0.280251 0.756191 0.591299 + 2 -0.525362 -0.120827 -0.094478 + diff --git a/examples/energetics/h2o/cmmd.out b/examples/energetics/h2o/cmmd.out new file mode 100644 index 0000000..8d09fdf --- /dev/null +++ b/examples/energetics/h2o/cmmd.out @@ -0,0 +1,657 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ###### ,####, + ## ## ## ,#' ## #' '# # #' '# + ## ## ####### ## ,######, #####, # # + '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# + '#######' ## ## '#######' #' '# #####' # '####' + + + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship and core code : Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 5.0.2 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Marcus Kettner : VPT2 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : Initial AUTO-CI + Lucas Lang : DCDCAS + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, + C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT + MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, + LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, + nearIR, NL-DFT gradient (VV10), updates on ESD, + ML-optimized integration grids + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 5.1.0 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED + Core in use : SkylakeX + Copyright (c) 2011-2014, The OpenBLAS Project + + + + +*************************************** +The coordinates will be read from file: cmmd.xyz +*************************************** + + +Your calculation utilizes the semiempirical GFN2-xTB method +Please cite in your paper: +C. Bannwarth, Ehlert S., S. Grimme, J. Chem. Theory Comput., 15, (2019), 1652. + + +================================================================================ + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + +WARNING: Old DensityContainer found on disk! + Will remove this file - + If you want to keep old densities, please start your calculation with a different basename. + +WARNING: Gradients needed for Numerical Frequencies + ===> : Setting RunTyp to EnGrad + +WARNING: Found dipole moment calculation with XTB calculation + ===> : Switching off dipole moment calculation + + +WARNING: TRAH-SCF for XTB is not implemented! + ===> : Turning TRAH off! + +================================================================================ + INPUT FILE +================================================================================ +NAME = cmmd.in +| 1> #CMMDE generated Orca input file +| 2> !XTB2 Numfreq +| 3> %pal +| 4> nprocs 1 +| 5> end +| 6> +| 7> *xyzfile 0 1 cmmd.xyz +| 8> +| 9> %freq +| 10> scalfreq 1 +| 11> Temp 298.15 +| 12> Pressure 1.0 +| 13> end +| 14> +| 15> ****END OF INPUT**** +================================================================================ + + ******************************* + * Energy+Gradient Calculation * + ******************************* + + ----------------------------------------------------------- + | ===================== | + | x T B | + | ===================== | + | S. Grimme | + | Mulliken Center for Theoretical Chemistry | + | University of Bonn | + | Aditya W. Sakti | + | Departemen Kimia | + | Universitas Pertamina | + ----------------------------------------------------------- + + * xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 + + xtb is free software: you can redistribute it and/or modify it under + the terms of the GNU Lesser General Public License as published by + the Free Software Foundation, either version 3 of the License, or + (at your option) any later version. + + xtb is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU Lesser General Public License for more details. + + Cite this work as: + * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, + J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, + e01493. DOI: 10.1002/wcms.1493 + + for GFN2-xTB: + * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, + 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 + for GFN1-xTB: + * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, + 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 + for GFN0-xTB: + * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. + DOI: 10.26434/chemrxiv.8326202.v1 + for GFN-FF: + * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. + DOI: 10.1002/anie.202004239 + + for ALPB and GBSA implicit solvation: + * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., + 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 + + for DFT-D4: + * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, + 147, 034112. DOI: 10.1063/1.4993215 + * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, + C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. + DOI: 10.1063/1.5090222 + * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. + 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A + + for sTDA-xTB: + * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. + DOI: 10.1063/1.4959605 + + in the mass-spec context: + * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. + DOI: 10.1039/c7sc00601b + * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. + DOI: 10.1021/acsomega.9b02011 + + for metadynamics refer to: + * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 + DOI: 10.1021/acs.jctc.9b00143 + + for SPH calculations refer to: + * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 + DOI: 10.1021/acs.jctc.0c01306 + + with help from (in alphabetical order) + P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher + M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman + C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer + J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher + M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber + + * started run on 2022/04/28 at 11:27:34.587 + + ------------------------------------------------- + | Calculation Setup | + ------------------------------------------------- + + program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 + hostname : compute + calculation namespace : cmmd + coordinate file : cmmd_XTB.xyz + number of atoms : 3 + number of electrons : 8 + charge : 0 + spin : 0.0 + first test random number : 0.93951341933391 + + ID Z sym. atoms + 1 8 O 1 + 2 1 H 2, 3 + + ------------------------------------------------- + | G F N 2 - x T B | + ------------------------------------------------- + + Reference 10.1021/acs.jctc.8b01176 + * Hamiltonian: + H0-scaling (s, p, d) 1.850000 2.230000 2.230000 + zeta-weighting 0.500000 + * Dispersion: + s8 2.700000 + a1 0.520000 + a2 5.000000 + s9 5.000000 + * Repulsion: + kExp 1.500000 1.000000 + rExp 1.000000 + * Coulomb: + alpha 2.000000 + third order shell-resolved + anisotropic true + a3 3.000000 + a5 4.000000 + cn-shift 1.200000 + cn-exp 4.000000 + max-rad 5.000000 + + + ................................................... + : SETUP : + :.................................................: + : # basis functions 6 : + : # atomic orbitals 6 : + : # shells 4 : + : # electrons 8 : + : max. iterations 250 : + : Hamiltonian GFN2-xTB : + : restarted? false : + : GBSA solvation false : + : PC potential false : + : electronic temp. 300.0000000 K : + : accuracy 1.0000000 : + : -> integral cutoff 0.2500000E+02 : + : -> integral neglect 0.1000000E-07 : + : -> SCF convergence 0.1000000E-05 Eh : + : -> wf. convergence 0.1000000E-03 e : + : Broyden damping 0.4000000 : + ................................................... + + iter E dE RMSdq gap omega full diag + 1 -5.1005103 -0.510051E+01 0.419E+00 14.71 0.0 T + 2 -5.1019252 -0.141483E-02 0.240E+00 14.41 1.0 T + 3 -5.1021667 -0.241498E-03 0.391E-01 14.18 1.0 T + 4 -5.1022308 -0.641084E-04 0.843E-02 14.33 1.0 T + 5 -5.1022332 -0.246222E-05 0.551E-02 14.28 1.0 T + 6 -5.1022352 -0.194708E-05 0.107E-03 14.30 54.1 T + 7 -5.1022352 0.126747E-09 0.102E-03 14.30 56.4 T + 8 -5.1022352 -0.665856E-09 0.201E-05 14.30 2872.0 T + 9 -5.1022352 -0.251354E-12 0.108E-07 14.30 100000.0 T + + *** convergence criteria satisfied after 9 iterations *** + + # Occupation Energy/Eh Energy/eV + ------------------------------------------------------------- + 1 2.0000 -0.6809644 -18.5300 + 2 2.0000 -0.5645561 -15.3624 + 3 2.0000 -0.5163314 -14.0501 + 4 2.0000 -0.4474968 -12.1770 (HOMO) + 5 0.0780978 2.1251 (LUMO) + 6 0.2232972 6.0762 + ------------------------------------------------------------- + HL-Gap 0.5255946 Eh 14.3022 eV + Fermi-level -0.1846995 Eh -5.0259 eV + + SCC (total) 0 d, 0 h, 0 min, 0.033 sec + SCC setup ... 0 min, 0.000 sec ( 0.138%) + Dispersion ... 0 min, 0.000 sec ( 0.017%) + classical contributions ... 0 min, 0.000 sec ( 0.015%) + integral evaluation ... 0 min, 0.000 sec ( 0.149%) + iterations ... 0 min, 0.033 sec ( 99.151%) + molecular gradient ... 0 min, 0.000 sec ( 0.289%) + printout ... 0 min, 0.000 sec ( 0.225%) + + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: SUMMARY :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: total energy -5.070123981303 Eh :: + :: gradient norm 0.017792229436 Eh/a0 :: + :: HOMO-LUMO gap 14.302156491823 eV :: + ::.................................................:: + :: SCC energy -5.102235193405 Eh :: + :: -> isotropic ES 0.031392635975 Eh :: + :: -> anisotropic ES 0.000754364857 Eh :: + :: -> anisotropic XC -0.000693407516 Eh :: + :: -> dispersion -0.000141490641 Eh :: + :: repulsion energy 0.032111212067 Eh :: + :: add. restraining 0.000000000000 Eh :: + :: total charge 0.000000000000 e :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + + +Property printout bound to 'properties.out' + + ------------------------------------------------- + | TOTAL ENERGY -5.070123981303 Eh | + | GRADIENT NORM 0.017792229436 Eh/α | + | HOMO-LUMO GAP 14.302156491823 eV | + ------------------------------------------------- + +------------------------------------------------------------------------ + * finished run on 2022/04/28 at 11:27:34.626 +------------------------------------------------------------------------ + total: + * wall-time: 0 d, 0 h, 0 min, 0.039 sec + * cpu-time: 0 d, 0 h, 0 min, 0.007 sec + * ratio c/w: 0.169 speedup + SCF: + * wall-time: 0 d, 0 h, 0 min, 0.033 sec + * cpu-time: 0 d, 0 h, 0 min, 0.001 sec + * ratio c/w: 0.041 speedup + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -5.070123981300 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL FREQUENCIES +---------------------------------------------------------------------------- + +Number of atoms ... 3 +Central differences ... used +Number of displacements ... 18 +Numerical increment ... 5.000e-03 bohr +IR-spectrum generation ... on +Raman-spectrum generation ... off +Surface Crossing Hessian ... off + +The output will be reduced. Please look at the following files: +SCF program output ... >cmmd.lastscf +Integral program output ... >cmmd.lastint +Gradient program output ... >cmmd.lastgrad +Dipole moment program output ... >cmmd.lastmom +AutoCI program output ... >cmmd.lastautoci + + << Calculating on displaced geometry 1 (of 18) >> + << Calculating on displaced geometry 2 (of 18) >> + << Calculating on displaced geometry 3 (of 18) >> + << Calculating on displaced geometry 4 (of 18) >> + << Calculating on displaced geometry 5 (of 18) >> + << Calculating on displaced geometry 6 (of 18) >> + << Calculating on displaced geometry 7 (of 18) >> + << Calculating on displaced geometry 8 (of 18) >> + << Calculating on displaced geometry 9 (of 18) >> + << Calculating on displaced geometry 10 (of 18) >> + << Calculating on displaced geometry 11 (of 18) >> + << Calculating on displaced geometry 12 (of 18) >> + << Calculating on displaced geometry 13 (of 18) >> + << Calculating on displaced geometry 14 (of 18) >> + << Calculating on displaced geometry 15 (of 18) >> + << Calculating on displaced geometry 16 (of 18) >> + << Calculating on displaced geometry 17 (of 18) >> + << Calculating on displaced geometry 18 (of 18) >> + +----------------------- +VIBRATIONAL FREQUENCIES +----------------------- + +Scaling factor for frequencies = 1.000000000 (already applied!) + + 0: 0.00 cm**-1 + 1: 0.00 cm**-1 + 2: 0.00 cm**-1 + 3: 0.00 cm**-1 + 4: 0.00 cm**-1 + 5: 0.00 cm**-1 + 6: 1591.02 cm**-1 + 7: 3532.22 cm**-1 + 8: 3553.96 cm**-1 + + +------------ +NORMAL MODES +------------ + +These modes are the cartesian displacements weighted by the diagonal matrix +M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom +Thus, these vectors are normalized but *not* orthogonal + + 0 1 2 3 4 5 + 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 7 8 + 0 0.040721 -0.056762 -0.029045 + 1 0.045366 0.031729 -0.032147 + 2 0.035473 0.024811 -0.025137 + 3 0.027275 0.702670 0.707675 + 4 -0.555227 0.030998 -0.009740 + 5 -0.434156 0.024236 -0.007618 + 6 -0.673601 0.198259 -0.246669 + 7 -0.164818 -0.534607 0.519974 + 8 -0.128876 -0.418033 0.406591 + + +----------- +IR SPECTRUM +----------- + + Mode freq eps Int T**2 TX TY TZ + cm**-1 L/(mol*cm) km/mol a.u. +---------------------------------------------------------------------------- + 6: 1591.02 0.024022 121.40 0.004712 (-0.035425 -0.046627 -0.035815) + 7: 3532.22 0.000687 3.47 0.000061 ( 0.006792 -0.003138 -0.002177) + 8: 3553.96 0.002224 11.24 0.000195 ( 0.012984 0.004205 0.003002) + +* The epsilon (eps) is given for a Dirac delta lineshape. +** The dipole moment derivative (T) already includes vibrational overlap. + +The first frequency considered to be a vibration is 6 +The total number of vibrations considered is 3 + + +-------------------------- +THERMOCHEMISTRY AT 298.15K +-------------------------- + +Temperature ... 298.15 K +Pressure ... 1.00 atm +Total Mass ... 18.02 AMU + +Throughout the following assumptions are being made: + (1) The electronic state is orbitally nondegenerate + (2) There are no thermally accessible electronically excited states + (3) Hindered rotations indicated by low frequency modes are not + treated as such but are treated as vibrations and this may + cause some error + (4) All equations used are the standard statistical mechanics + equations for an ideal gas + (5) All vibrations are strictly harmonic + +freq. 1591.02 E(vib) ... 0.00 +freq. 3532.22 E(vib) ... 0.00 +freq. 3553.96 E(vib) ... 0.00 + +------------ +INNER ENERGY +------------ + +The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) + E(el) - is the total energy from the electronic structure calculation + = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) + E(ZPE) - the the zero temperature vibrational energy from the frequency calculation + E(vib) - the the finite temperature correction to E(ZPE) due to population + of excited vibrational states + E(rot) - is the rotational thermal energy + E(trans)- is the translational thermal energy + +Summary of contributions to the inner energy U: +Electronic energy ... -5.07012398 Eh +Zero point energy ... 0.01976814 Eh 12.40 kcal/mol +Thermal vibrational correction ... 0.00000336 Eh 0.00 kcal/mol +Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol +Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol +----------------------------------------------------------------------- +Total thermal energy -5.04751994 Eh + + +Summary of corrections to the electronic energy: +(perhaps to be used in another calculation) +Total thermal correction 0.00283590 Eh 1.78 kcal/mol +Non-thermal (ZPE) correction 0.01976814 Eh 12.40 kcal/mol +----------------------------------------------------------------------- +Total correction 0.02260404 Eh 14.18 kcal/mol + + +-------- +ENTHALPY +-------- + +The enthalpy is H = U + kB*T + kB is Boltzmann's constant +Total free energy ... -5.04751994 Eh +Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol +----------------------------------------------------------------------- +Total Enthalpy ... -5.04657573 Eh + + +Note: Rotational entropy computed according to Herzberg +Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 +Point Group: C2v, Symmetry Number: 2 +Rotational constants in cm-1: 26.033328 14.586495 9.348515 + +Vibrational entropy computed according to the QRRHO of S. Grimme +Chem.Eur.J. 2012 18 9955 + + +------- +ENTROPY +------- + +The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) + S(el) - electronic entropy + S(vib) - vibrational entropy + S(rot) - rotational entropy + S(trans)- translational entropy +The entropies will be listed as multiplied by the temperature to get +units of energy + +Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol +Vibrational entropy ... 0.00000380 Eh 0.00 kcal/mol +Rotational entropy ... 0.00499716 Eh 3.14 kcal/mol +Translational entropy ... 0.01644380 Eh 10.32 kcal/mol +----------------------------------------------------------------------- +Final entropy term ... 0.02144476 Eh 13.46 kcal/mol + +In case the symmetry of your molecule has not been determined correctly +or in case you have a reason to use a different symmetry number we print +out the resulting rotational entropy values for sn=1,12 : + -------------------------------------------------------- +| sn= 1 | S(rot)= 0.00565162 Eh 3.55 kcal/mol| +| sn= 2 | S(rot)= 0.00499716 Eh 3.14 kcal/mol| +| sn= 3 | S(rot)= 0.00461433 Eh 2.90 kcal/mol| +| sn= 4 | S(rot)= 0.00434270 Eh 2.73 kcal/mol| +| sn= 5 | S(rot)= 0.00413202 Eh 2.59 kcal/mol| +| sn= 6 | S(rot)= 0.00395987 Eh 2.48 kcal/mol| +| sn= 7 | S(rot)= 0.00381433 Eh 2.39 kcal/mol| +| sn= 8 | S(rot)= 0.00368825 Eh 2.31 kcal/mol| +| sn= 9 | S(rot)= 0.00357704 Eh 2.24 kcal/mol| +| sn=10 | S(rot)= 0.00347756 Eh 2.18 kcal/mol| +| sn=11 | S(rot)= 0.00338757 Eh 2.13 kcal/mol| +| sn=12 | S(rot)= 0.00330541 Eh 2.07 kcal/mol| + -------------------------------------------------------- + + +------------------- +GIBBS FREE ENERGY +------------------- + +The Gibbs free energy is G = H - T*S + +Total enthalpy ... -5.04657573 Eh +Total entropy correction ... -0.02144476 Eh -13.46 kcal/mol +----------------------------------------------------------------------- +Final Gibbs free energy ... -5.06802049 Eh + +For completeness - the Gibbs free energy minus the electronic energy +G-E(el) ... 0.00210349 Eh 1.32 kcal/mol + + + +Timings for individual modules: + +Sum of individual times ... 43.304 sec (= 0.722 min) +Numerical frequency calculation ... 43.071 sec (= 0.718 min) 99.5 % +XTB module ... 0.232 sec (= 0.004 min) 0.5 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 43 seconds 500 msec diff --git a/examples/energetics/h2o/cmmd.xtbrestart b/examples/energetics/h2o/cmmd.xtbrestart new file mode 100644 index 0000000..e74a888 Binary files /dev/null and b/examples/energetics/h2o/cmmd.xtbrestart differ diff --git a/examples/energetics/h2o/cmmd.xyz b/examples/energetics/h2o/cmmd.xyz new file mode 100644 index 0000000..df83eb4 --- /dev/null +++ b/examples/energetics/h2o/cmmd.xyz @@ -0,0 +1,5 @@ +3 +Coordinates from ORCA-job cmmd + O 0.92414308393591 0.05221745443381 -0.05277586891122 + H 1.88956263013796 0.09467860003036 -0.01957714288512 + H 0.65315428592613 0.78339394553583 0.51896301179633 diff --git a/examples/energetics/h2o/cmmd_property.txt b/examples/energetics/h2o/cmmd_property.txt new file mode 100644 index 0000000..fbd006b --- /dev/null +++ b/examples/energetics/h2o/cmmd_property.txt @@ -0,0 +1,42 @@ +------------------------------------------------------------- +----------------------- !PROPERTIES! ------------------------ +------------------------------------------------------------- +# ----------------------------------------------------------- +$ THERMOCHEMISTRY_Energies + description: The Thermochemistry energies + geom. index: 0 + prop. index: 1 + Temperature (Kelvin) : 298.1500000000 + Pressure (atm) : 1.0000000000 + Total Mass (AMU) : 18.0150000000 + Spin Degeneracy : 1.0000000000 + Electronic Energy (Hartree) : -5.0701239813 + Translational Energy (Hartree) : 0.0014162714 + Rotational Energy (Hartree) : 0.0014162714 + Vibrational Energy (Hartree) : 0.0000033599 + Number of frequencies : 9 + Scaling Factor for frequencies : 1.0000000000 + Vibrational frequencies : + 0 + 0 0.000000 + 1 0.000000 + 2 0.000000 + 3 0.000000 + 4 0.000000 + 5 0.000000 + 6 1591.021914 + 7 3532.222317 + 8 3553.964928 + Zero Point Energy (Hartree) : 0.0197681370 + Inner Energy (Hartree) : -5.0475199415 + Enthalpy (Hartree) : -5.0465757325 + Electronic entropy : 0.0000000000 + Rotational entropy : 0.0049971600 + Vibrational entropy : 0.0000037975 + Translational entropy : 0.0049971600 + Entropy : 0.0214447594 + Gibbs Energy (Hartree) : -5.0680204919 + Is Linear : false +# ------------------------------------------------------------- +----------------------- !GEOMETRIES! ------------------------ +# ------------------------------------------------------------- diff --git a/examples/energetics/h2o/cmmd_trj.xyz b/examples/energetics/h2o/cmmd_trj.xyz new file mode 100644 index 0000000..eef4121 --- /dev/null +++ b/examples/energetics/h2o/cmmd_trj.xyz @@ -0,0 +1,25 @@ +3 +Coordinates from ORCA-job cmmd E -76.321237910070 + O 0.925940 0.054220 -0.051210 + H 1.893830 0.090800 -0.022610 + H 0.647090 0.785270 0.520430 +3 +Coordinates from ORCA-job cmmd E -76.321265590472 + O 0.925302 0.053508 -0.051766 + H 1.890326 0.093285 -0.020667 + H 0.651232 0.783496 0.519043 +3 +Coordinates from ORCA-job cmmd E -76.321269032868 + O 0.924595 0.052721 -0.052382 + H 1.889691 0.094230 -0.019928 + H 0.652574 0.783339 0.518920 +3 +Coordinates from ORCA-job cmmd E -76.321269681211 + O 0.924146 0.052221 -0.052773 + H 1.889541 0.094688 -0.019570 + H 0.653172 0.783381 0.518953 +3 +Coordinates from ORCA-job cmmd E -76.321269681391 + O 0.924143 0.052217 -0.052776 + H 1.889563 0.094679 -0.019577 + H 0.653154 0.783394 0.518963 diff --git a/examples/energetics/h2o/geom.smi b/examples/energetics/h2o/geom.smi new file mode 100644 index 0000000..2638c45 --- /dev/null +++ b/examples/energetics/h2o/geom.smi @@ -0,0 +1 @@ +O diff --git a/examples/energetics/h2o/geom.xyz b/examples/energetics/h2o/geom.xyz new file mode 100644 index 0000000..0b377bd --- /dev/null +++ b/examples/energetics/h2o/geom.xyz @@ -0,0 +1,5 @@ +3 + +O 0.92594 0.05422 -0.05121 +H 1.89383 0.09080 -0.02261 +H 0.64709 0.78527 0.52043 diff --git a/examples/energetics/h2o/run.sh b/examples/energetics/h2o/run.sh new file mode 100644 index 0000000..f72e163 --- /dev/null +++ b/examples/energetics/h2o/run.sh @@ -0,0 +1,10 @@ +#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export LD_LIBRARY_PATH=/home/adit/opt/openmpi411/lib:$LD_LIBRARY_PATH +export PATH=/home/adit/opt/openmpi411/bin:$PATH +export OMP_NUM_THREADS=1 +cd $PWD +$ORCA_COMMAND cmmd.in > cmmd.out --oversubscribe diff --git a/examples/energetics/h2o/run_babel.sh b/examples/energetics/h2o/run_babel.sh new file mode 100644 index 0000000..0d5d00e --- /dev/null +++ b/examples/energetics/h2o/run_babel.sh @@ -0,0 +1,8 @@ +#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export OMP_NUM_THREADS=1 +cd $PWD +obabel geom.smi -O geom.xyz --gen3d diff --git a/examples/energetics/h2o/slurm-2580.out b/examples/energetics/h2o/slurm-2580.out new file mode 100644 index 0000000..b7d75ac --- /dev/null +++ b/examples/energetics/h2o/slurm-2580.out @@ -0,0 +1 @@ +1 molecule converted diff --git a/examples/energetics/h2o/slurm-2581.out b/examples/energetics/h2o/slurm-2581.out new file mode 100644 index 0000000..e69de29 diff --git a/examples/energetics/h2o/slurm-2604.out b/examples/energetics/h2o/slurm-2604.out new file mode 100644 index 0000000..e69de29 diff --git a/examples/energetics/o2/cmmd.engrad b/examples/energetics/o2/cmmd.engrad new file mode 100644 index 0000000..3abc816 --- /dev/null +++ b/examples/energetics/o2/cmmd.engrad @@ -0,0 +1,22 @@ +# +# Number of atoms +# + 2 +# +# The current total energy in Eh +# + -7.906649846780 +# +# The current gradient in Eh/bohr +# + 0.013068499674 + -0.000000000007 + -0.000000000001 + -0.013068499674 + 0.000000000007 + 0.000000000001 +# +# The atomic numbers and current coordinates in Bohr +# + 8 1.9411149 -0.1746107 -0.0166863 + 8 4.2114933 -0.1746107 -0.0166863 diff --git a/examples/energetics/o2/cmmd.gbw b/examples/energetics/o2/cmmd.gbw new file mode 100644 index 0000000..afd6701 Binary files /dev/null and b/examples/energetics/o2/cmmd.gbw differ diff --git a/examples/energetics/o2/cmmd.hess b/examples/energetics/o2/cmmd.hess new file mode 100644 index 0000000..19d2213 --- /dev/null +++ b/examples/energetics/o2/cmmd.hess @@ -0,0 +1,94 @@ + +$orca_hessian_file + +$act_atom + 0 + +$act_coord + 0 + +$act_energy + -7.906650 + +$hessian +6 + 0 1 2 3 4 + 0 8.4758564328E-01 -1.9586528653E-13 9.9420864020E-15 -8.4758564327E-01 4.4592567559E-13 + 1 -1.9586528653E-13 -5.7540195132E-03 -2.3384841278E-14 -9.0456931015E-13 5.7540195134E-03 + 2 9.9420864020E-15 -2.3384841278E-14 -5.7540195132E-03 -1.1572655252E-13 2.3972966388E-14 + 3 -8.4758564327E-01 -9.0456931015E-13 -1.1572655252E-13 8.4758564327E-01 6.5450892109E-13 + 4 4.4592567559E-13 5.7540195134E-03 2.3972966388E-14 6.5450892109E-13 -5.7540195136E-03 + 5 3.4003837488E-13 3.2581672750E-16 5.7540195134E-03 -2.3425390876E-13 -9.1394183800E-16 + 5 + 0 3.4003837488E-13 + 1 3.2581672750E-16 + 2 5.7540195134E-03 + 3 -2.3425390876E-13 + 4 -9.1394183800E-16 + 5 -5.7540195136E-03 + +$vibrational_frequencies +6 + 0 0.000000 + 1 0.000000 + 2 0.000000 + 3 0.000000 + 4 0.000000 + 5 1673.234280 + +$normal_modes +6 6 + 0 1 2 3 4 + 0 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 5 + 0 7.0710678119E-01 + 1 0.0000000000E+00 + 2 0.0000000000E+00 + 3 -7.0710678119E-01 + 4 0.0000000000E+00 + 5 0.0000000000E+00 + +# +# The atoms: label mass x y z (in bohrs) +# +$atoms +2 + O 15.99900 1.941114862176 -0.174610694774 -0.016686281763 + O 15.99900 4.211493279168 -0.174610694774 -0.016686281763 + +$actual_temperature + 0.000000 + +$frequency_scale_factor + 1.000000 + +$dipole_derivatives +6 + 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + +# +# The IR spectrum +# wavenumber eps Int TX TY TZ +# +$ir_spectrum +6 + 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 + 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 + 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 + 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 + 0.00 0.00000000 0.00000000 0.000000 0.000000 0.000000 + 1673.23 0.00000000 0.00000000 0.000000 0.000000 0.000000 + + +$end + diff --git a/examples/energetics/o2/cmmd.in b/examples/energetics/o2/cmmd.in new file mode 100644 index 0000000..e3ceca1 --- /dev/null +++ b/examples/energetics/o2/cmmd.in @@ -0,0 +1,13 @@ +#CMMDE generated Orca input file +!XTB2 Numfreq +%pal + nprocs 1 +end + +*xyzfile 0 1 cmmd.xyz + +%freq + scalfreq 1 + Temp 298.15 + Pressure 1.0 +end diff --git a/examples/energetics/o2/cmmd.opt b/examples/energetics/o2/cmmd.opt new file mode 100644 index 0000000..7f0fdf5 --- /dev/null +++ b/examples/energetics/o2/cmmd.opt @@ -0,0 +1,90 @@ + +$orca_opt_file + +$trust + 0.300000000000 + +$epredict + 0.000000000000 + +$ediffsc + 1000.000000000000 + +$ctyp + 3 + +$coordinates + 5 6 + 1.86498962 -0.17461069 -0.01668628 4.28761852 -0.17461069 -0.01668628 + + 1.92904409 -0.17461069 -0.01668628 4.22356405 -0.17461069 -0.01668628 + + 1.94530163 -0.17461069 -0.01668628 4.20730651 -0.17461069 -0.01668628 + + 1.94090974 -0.17461069 -0.01668628 4.21169840 -0.17461069 -0.01668628 + + 1.94110955 -0.17461069 -0.01668628 4.21149859 -0.17461069 -0.01668628 + + +# redundant internal coordinates +# nbonds nangles ndihedrals nimpropers ncartesians +# bond definitions A B +# angle definitions A B C +# dihedral definitions A B C D +# improper torsion definitions A B C D +# cartesian definitions A x/y/z +$redundant_internals + 1 0 0 0 0 + 1 0 0 +$energies + 5 + -150.0735671197928411 + -150.0814796331173113 + -150.0816905296451864 + -150.0817207523842285 + -150.0817208238475189 + +$gradients + 5 6 + -0.0970701356891092 0.0000000037705223 -0.0000000020745829 0.0970701396000397 + 0.0000000041241647 0.0000000045418583 + -0.0196664709248346 0.0000000000788218 -0.0000000002131847 0.0196664777184270 + 0.0000000059598546 0.0000000058290589 + 0.0072800276715361 0.0000000014684576 0.0000000012614792 -0.0072800235313076 + -0.0000000014076424 0.0000000011235850 + -0.0003470003285211 0.0000000013188094 0.0000000005114984 0.0003470040777374 + -0.0000000019503669 -0.0000000003265739 + -0.0000089794375978 0.0000000016304541 0.0000000005607051 0.0000089823666367 + -0.0000000013571736 0.0000000007610567 + +$redundant_coords + 5 1 + 2.4226289036870434 + 2.2945199680204644 + 2.2620048732196394 + 2.2707886655429821 + 2.2703890347982991 + +$redundant_gradients + 5 1 + 0.0970701376445745 + 0.0196664743216308 + -0.0072800256014219 + 0.0003470022031292 + 0.0000089809021172 + +$hessian_approx + 6 6 + 0 1 2 3 4 5 + 0 0.845855 0.000001 0.000000 -0.845857 0.000001 0.000003 + 1 0.000001 0.000000 0.000000 -0.000001 0.000000 0.000000 + 2 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 + 3 -0.845857 -0.000001 -0.000000 0.845859 -0.000001 -0.000003 + 4 0.000001 0.000000 0.000000 -0.000001 0.000000 0.000000 + 5 0.000003 0.000000 0.000000 -0.000003 0.000000 0.000000 + +$bmatrix + 1 6 + 0 1 2 3 4 5 + 0 -1.000000 0.000000 0.000000 1.000000 -0.000000 -0.000000 + diff --git a/examples/energetics/o2/cmmd.out b/examples/energetics/o2/cmmd.out new file mode 100644 index 0000000..d460605 --- /dev/null +++ b/examples/energetics/o2/cmmd.out @@ -0,0 +1,612 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ###### ,####, + ## ## ## ,#' ## #' '# # #' '# + ## ## ####### ## ,######, #####, # # + '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# + '#######' ## ## '#######' #' '# #####' # '####' + + + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship and core code : Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 5.0.2 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Marcus Kettner : VPT2 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : Initial AUTO-CI + Lucas Lang : DCDCAS + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, + C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT + MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, + LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, + nearIR, NL-DFT gradient (VV10), updates on ESD, + ML-optimized integration grids + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 5.1.0 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED + Core in use : SkylakeX + Copyright (c) 2011-2014, The OpenBLAS Project + + + + +*************************************** +The coordinates will be read from file: cmmd.xyz +*************************************** + + +Your calculation utilizes the semiempirical GFN2-xTB method +Please cite in your paper: +C. Bannwarth, Ehlert S., S. Grimme, J. Chem. Theory Comput., 15, (2019), 1652. + + +================================================================================ + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + +WARNING: Old DensityContainer found on disk! + Will remove this file - + If you want to keep old densities, please start your calculation with a different basename. + +WARNING: Gradients needed for Numerical Frequencies + ===> : Setting RunTyp to EnGrad + +WARNING: Found dipole moment calculation with XTB calculation + ===> : Switching off dipole moment calculation + + +WARNING: TRAH-SCF for XTB is not implemented! + ===> : Turning TRAH off! + +================================================================================ + INPUT FILE +================================================================================ +NAME = cmmd.in +| 1> #CMMDE generated Orca input file +| 2> !XTB2 Numfreq +| 3> %pal +| 4> nprocs 1 +| 5> end +| 6> +| 7> *xyzfile 0 1 cmmd.xyz +| 8> +| 9> %freq +| 10> scalfreq 1 +| 11> Temp 298.15 +| 12> Pressure 1.0 +| 13> end +| 14> +| 15> ****END OF INPUT**** +================================================================================ + + ******************************* + * Energy+Gradient Calculation * + ******************************* + + ----------------------------------------------------------- + | ===================== | + | x T B | + | ===================== | + | S. Grimme | + | Mulliken Center for Theoretical Chemistry | + | University of Bonn | + | Aditya W. Sakti | + | Departemen Kimia | + | Universitas Pertamina | + ----------------------------------------------------------- + + * xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 + + xtb is free software: you can redistribute it and/or modify it under + the terms of the GNU Lesser General Public License as published by + the Free Software Foundation, either version 3 of the License, or + (at your option) any later version. + + xtb is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU Lesser General Public License for more details. + + Cite this work as: + * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, + J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, + e01493. DOI: 10.1002/wcms.1493 + + for GFN2-xTB: + * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, + 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 + for GFN1-xTB: + * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, + 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 + for GFN0-xTB: + * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. + DOI: 10.26434/chemrxiv.8326202.v1 + for GFN-FF: + * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. + DOI: 10.1002/anie.202004239 + + for ALPB and GBSA implicit solvation: + * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., + 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 + + for DFT-D4: + * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, + 147, 034112. DOI: 10.1063/1.4993215 + * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, + C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. + DOI: 10.1063/1.5090222 + * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. + 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A + + for sTDA-xTB: + * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. + DOI: 10.1063/1.4959605 + + in the mass-spec context: + * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. + DOI: 10.1039/c7sc00601b + * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. + DOI: 10.1021/acsomega.9b02011 + + for metadynamics refer to: + * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 + DOI: 10.1021/acs.jctc.9b00143 + + for SPH calculations refer to: + * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 + DOI: 10.1021/acs.jctc.0c01306 + + with help from (in alphabetical order) + P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher + M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman + C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer + J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher + M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber + + * started run on 2022/04/28 at 11:27:40.328 + + ------------------------------------------------- + | Calculation Setup | + ------------------------------------------------- + + program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 + hostname : compute + calculation namespace : cmmd + coordinate file : cmmd_XTB.xyz + number of atoms : 2 + number of electrons : 12 + charge : 0 + spin : 0.0 + first test random number : 0.84096853316258 + + ID Z sym. atoms + 1 8 O 1, 2 + + ------------------------------------------------- + | G F N 2 - x T B | + ------------------------------------------------- + + Reference 10.1021/acs.jctc.8b01176 + * Hamiltonian: + H0-scaling (s, p, d) 1.850000 2.230000 2.230000 + zeta-weighting 0.500000 + * Dispersion: + s8 2.700000 + a1 0.520000 + a2 5.000000 + s9 5.000000 + * Repulsion: + kExp 1.500000 1.000000 + rExp 1.000000 + * Coulomb: + alpha 2.000000 + third order shell-resolved + anisotropic true + a3 3.000000 + a5 4.000000 + cn-shift 1.200000 + cn-exp 4.000000 + max-rad 5.000000 + + + ................................................... + : SETUP : + :.................................................: + : # basis functions 8 : + : # atomic orbitals 8 : + : # shells 4 : + : # electrons 12 : + : max. iterations 250 : + : Hamiltonian GFN2-xTB : + : restarted? false : + : GBSA solvation false : + : PC potential false : + : electronic temp. 300.0000000 K : + : accuracy 1.0000000 : + : -> integral cutoff 0.2500000E+02 : + : -> integral neglect 0.1000000E-07 : + : -> SCF convergence 0.1000000E-05 Eh : + : -> wf. convergence 0.1000000E-03 e : + : Broyden damping 0.4000000 : + ................................................... + + iter E dE RMSdq gap omega full diag + 1 -7.9155572 -0.791556E+01 0.407E+00 0.00 0.0 T + 2 -7.9155697 -0.125362E-04 0.246E+00 0.00 1.0 T + 3 -7.9155792 -0.944533E-05 0.542E-02 0.00 1.3 T + 4 -7.9155792 -0.302522E-08 0.166E-02 0.00 4.3 T + 5 -7.9155792 -0.836504E-10 0.345E-05 0.00 2049.3 T + 6 -7.9155792 0.355271E-14 0.271E-07 0.00 100000.0 T + + *** convergence criteria satisfied after 6 iterations *** + + # Occupation Energy/Eh Energy/eV + ------------------------------------------------------------- + 1 2.0000 -0.8284027 -22.5420 + 2 2.0000 -0.7371506 -20.0589 + 3 2.0000 -0.6631440 -18.0451 + 4 2.0000 -0.6631440 -18.0451 + 5 2.0000 -0.6374674 -17.3464 + 6 1.0000 -0.4399644 -11.9720 (HOMO) + 7 1.0000 -0.4399644 -11.9720 (LUMO) + 8 0.1444079 3.9295 + ------------------------------------------------------------- + HL-Gap 0.0000000 Eh 0.0000 eV + Fermi-level -0.4399644 Eh -11.9720 eV + + SCC (total) 0 d, 0 h, 0 min, 0.050 sec + SCC setup ... 0 min, 0.000 sec ( 0.151%) + Dispersion ... 0 min, 0.000 sec ( 0.040%) + classical contributions ... 0 min, 0.000 sec ( 0.017%) + integral evaluation ... 0 min, 0.000 sec ( 0.294%) + iterations ... 0 min, 0.050 sec ( 98.980%) + molecular gradient ... 0 min, 0.000 sec ( 0.333%) + printout ... 0 min, 0.000 sec ( 0.168%) + + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: SUMMARY :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: total energy -7.906649846778 Eh :: + :: gradient norm 0.018481649479 Eh/a0 :: + :: HOMO-LUMO gap 0.000000000015 eV :: + ::.................................................:: + :: SCC energy -7.915579172539 Eh :: + :: -> isotropic ES -0.000237652172 Eh :: + :: -> anisotropic ES 0.003738001563 Eh :: + :: -> anisotropic XC -0.007283115557 Eh :: + :: -> dispersion -0.000194539012 Eh :: + :: repulsion energy 0.008929325760 Eh :: + :: add. restraining 0.000000000000 Eh :: + :: total charge 0.000000000000 e :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + + +Property printout bound to 'properties.out' + + ------------------------------------------------- + | TOTAL ENERGY -7.906649846778 Eh | + | GRADIENT NORM 0.018481649479 Eh/α | + | HOMO-LUMO GAP 0.000000000015 eV | + ------------------------------------------------- + +------------------------------------------------------------------------ + * finished run on 2022/04/28 at 11:27:40.387 +------------------------------------------------------------------------ + total: + * wall-time: 0 d, 0 h, 0 min, 0.059 sec + * cpu-time: 0 d, 0 h, 0 min, 0.012 sec + * ratio c/w: 0.196 speedup + SCF: + * wall-time: 0 d, 0 h, 0 min, 0.050 sec + * cpu-time: 0 d, 0 h, 0 min, 0.003 sec + * ratio c/w: 0.058 speedup + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -7.906649846780 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL FREQUENCIES +---------------------------------------------------------------------------- + +Number of atoms ... 2 +Central differences ... used +Number of displacements ... 12 +Numerical increment ... 5.000e-03 bohr +IR-spectrum generation ... on +Raman-spectrum generation ... off +Surface Crossing Hessian ... off + +The output will be reduced. Please look at the following files: +SCF program output ... >cmmd.lastscf +Integral program output ... >cmmd.lastint +Gradient program output ... >cmmd.lastgrad +Dipole moment program output ... >cmmd.lastmom +AutoCI program output ... >cmmd.lastautoci + + << Calculating on displaced geometry 1 (of 12) >> + << Calculating on displaced geometry 2 (of 12) >> + << Calculating on displaced geometry 3 (of 12) >> + << Calculating on displaced geometry 4 (of 12) >> + << Calculating on displaced geometry 5 (of 12) >> + << Calculating on displaced geometry 6 (of 12) >> + << Calculating on displaced geometry 7 (of 12) >> + << Calculating on displaced geometry 8 (of 12) >> + << Calculating on displaced geometry 9 (of 12) >> + << Calculating on displaced geometry 10 (of 12) >> + << Calculating on displaced geometry 11 (of 12) >> + << Calculating on displaced geometry 12 (of 12) >> + +----------------------- +VIBRATIONAL FREQUENCIES +----------------------- + +Scaling factor for frequencies = 1.000000000 (already applied!) + + 0: 0.00 cm**-1 + 1: 0.00 cm**-1 + 2: 0.00 cm**-1 + 3: 0.00 cm**-1 + 4: 0.00 cm**-1 + 5: 1673.23 cm**-1 + + +------------ +NORMAL MODES +------------ + +These modes are the cartesian displacements weighted by the diagonal matrix +M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom +Thus, these vectors are normalized but *not* orthogonal + + 0 1 2 3 4 5 + 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.707107 + 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 0.000000 0.000000 0.000000 0.000000 0.000000 -0.707107 + 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + +----------- +IR SPECTRUM +----------- + + Mode freq eps Int T**2 TX TY TZ + cm**-1 L/(mol*cm) km/mol a.u. +---------------------------------------------------------------------------- + 5: 1673.23 0.000000 0.00 0.000000 ( 0.000000 0.000000 0.000000) + +* The epsilon (eps) is given for a Dirac delta lineshape. +** The dipole moment derivative (T) already includes vibrational overlap. + +The first frequency considered to be a vibration is 5 +The total number of vibrations considered is 1 + + +-------------------------- +THERMOCHEMISTRY AT 298.15K +-------------------------- + +Temperature ... 298.15 K +Pressure ... 1.00 atm +Total Mass ... 32.00 AMU +The molecule is recognized as being linear + +Throughout the following assumptions are being made: + (1) The electronic state is orbitally nondegenerate + (2) There are no thermally accessible electronically excited states + (3) Hindered rotations indicated by low frequency modes are not + treated as such but are treated as vibrations and this may + cause some error + (4) All equations used are the standard statistical mechanics + equations for an ideal gas + (5) All vibrations are strictly harmonic + +freq. 1673.23 E(vib) ... 0.00 + +------------ +INNER ENERGY +------------ + +The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) + E(el) - is the total energy from the electronic structure calculation + = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) + E(ZPE) - the the zero temperature vibrational energy from the frequency calculation + E(vib) - the the finite temperature correction to E(ZPE) due to population + of excited vibrational states + E(rot) - is the rotational thermal energy + E(trans)- is the translational thermal energy + +Summary of contributions to the inner energy U: +Electronic energy ... -7.90664985 Eh +Zero point energy ... 0.00381191 Eh 2.39 kcal/mol +Thermal vibrational correction ... 0.00000238 Eh 0.00 kcal/mol +Thermal rotational correction ... 0.00094418 Eh 0.59 kcal/mol +Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol +----------------------------------------------------------------------- +Total thermal energy -7.90047511 Eh + + +Summary of corrections to the electronic energy: +(perhaps to be used in another calculation) +Total thermal correction 0.00236283 Eh 1.48 kcal/mol +Non-thermal (ZPE) correction 0.00381191 Eh 2.39 kcal/mol +----------------------------------------------------------------------- +Total correction 0.00617474 Eh 3.87 kcal/mol + + +-------- +ENTHALPY +-------- + +The enthalpy is H = U + kB*T + kB is Boltzmann's constant +Total free energy ... -7.90047511 Eh +Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol +----------------------------------------------------------------------- +Total Enthalpy ... -7.89953090 Eh + + +Note: Rotational entropy computed according to Herzberg +Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 +Point Group: Dinfh, Symmetry Number: 2 +Rotational constants in cm-1: 0.000000 1.459941 1.459941 + +Vibrational entropy computed according to the QRRHO of S. Grimme +Chem.Eur.J. 2012 18 9955 + + +------- +ENTROPY +------- + +The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) + S(el) - electronic entropy + S(vib) - vibrational entropy + S(rot) - rotational entropy + S(trans)- translational entropy +The entropies will be listed as multiplied by the temperature to get +units of energy + +Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol +Vibrational entropy ... 0.00000267 Eh 0.00 kcal/mol +Rotational entropy ... 0.00496853 Eh 3.12 kcal/mol +Translational entropy ... 0.01725741 Eh 10.83 kcal/mol +----------------------------------------------------------------------- +Final entropy term ... 0.02222861 Eh 13.95 kcal/mol + + +------------------- +GIBBS FREE ENERGY +------------------- + +The Gibbs free energy is G = H - T*S + +Total enthalpy ... -7.89953090 Eh +Total entropy correction ... -0.02222861 Eh -13.95 kcal/mol +----------------------------------------------------------------------- +Final Gibbs free energy ... -7.92175951 Eh + +For completeness - the Gibbs free energy minus the electronic energy +G-E(el) ... -0.01510966 Eh -9.48 kcal/mol + + + +Timings for individual modules: + +Sum of individual times ... 30.549 sec (= 0.509 min) +Numerical frequency calculation ... 30.380 sec (= 0.506 min) 99.4 % +XTB module ... 0.169 sec (= 0.003 min) 0.6 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 30 seconds 827 msec diff --git a/examples/energetics/o2/cmmd.xtbrestart b/examples/energetics/o2/cmmd.xtbrestart new file mode 100644 index 0000000..be14f28 Binary files /dev/null and b/examples/energetics/o2/cmmd.xtbrestart differ diff --git a/examples/energetics/o2/cmmd.xyz b/examples/energetics/o2/cmmd.xyz new file mode 100644 index 0000000..79759ae --- /dev/null +++ b/examples/energetics/o2/cmmd.xyz @@ -0,0 +1,4 @@ +2 +Coordinates from ORCA-job cmmd + O 1.02719374375572 -0.09240000000000 -0.00883000000000 + O 2.22862625624428 -0.09240000000000 -0.00883000000000 diff --git a/examples/energetics/o2/cmmd_property.txt b/examples/energetics/o2/cmmd_property.txt new file mode 100644 index 0000000..99b14c8 --- /dev/null +++ b/examples/energetics/o2/cmmd_property.txt @@ -0,0 +1,39 @@ +------------------------------------------------------------- +----------------------- !PROPERTIES! ------------------------ +------------------------------------------------------------- +# ----------------------------------------------------------- +$ THERMOCHEMISTRY_Energies + description: The Thermochemistry energies + geom. index: 0 + prop. index: 1 + Temperature (Kelvin) : 298.1500000000 + Pressure (atm) : 1.0000000000 + Total Mass (AMU) : 31.9980000000 + Spin Degeneracy : 1.0000000000 + Electronic Energy (Hartree) : -7.9066498468 + Translational Energy (Hartree) : 0.0014162714 + Rotational Energy (Hartree) : 0.0009441809 + Vibrational Energy (Hartree) : 0.0000023751 + Number of frequencies : 6 + Scaling Factor for frequencies : 1.0000000000 + Vibrational frequencies : + 0 + 0 0.000000 + 1 0.000000 + 2 0.000000 + 3 0.000000 + 4 0.000000 + 5 1673.234280 + Zero Point Energy (Hartree) : 0.0038119082 + Inner Energy (Hartree) : -7.9004751111 + Enthalpy (Hartree) : -7.8995309021 + Electronic entropy : 0.0000000000 + Rotational entropy : 0.0049685321 + Vibrational entropy : 0.0000026695 + Translational entropy : 0.0049685321 + Entropy : 0.0222286070 + Gibbs Energy (Hartree) : -7.9217595090 + Is Linear : false +# ------------------------------------------------------------- +----------------------- !GEOMETRIES! ------------------------ +# ------------------------------------------------------------- diff --git a/examples/energetics/o2/cmmd_trj.xyz b/examples/energetics/o2/cmmd_trj.xyz new file mode 100644 index 0000000..8220c0c --- /dev/null +++ b/examples/energetics/o2/cmmd_trj.xyz @@ -0,0 +1,24 @@ +2 +Coordinates from ORCA-job cmmd E -150.073567119793 + O 0.986910 -0.092400 -0.008830 + O 2.268910 -0.092400 -0.008830 +2 +Coordinates from ORCA-job cmmd E -150.081479633117 + O 1.020806 -0.092400 -0.008830 + O 2.235014 -0.092400 -0.008830 +2 +Coordinates from ORCA-job cmmd E -150.081690529645 + O 1.029409 -0.092400 -0.008830 + O 2.226411 -0.092400 -0.008830 +2 +Coordinates from ORCA-job cmmd E -150.081720752384 + O 1.027085 -0.092400 -0.008830 + O 2.228735 -0.092400 -0.008830 +2 +Coordinates from ORCA-job cmmd E -150.081720823848 + O 1.027191 -0.092400 -0.008830 + O 2.228629 -0.092400 -0.008830 +2 +Coordinates from ORCA-job cmmd E -150.081720823916 + O 1.027194 -0.092400 -0.008830 + O 2.228626 -0.092400 -0.008830 diff --git a/examples/energetics/o2/geom.smi b/examples/energetics/o2/geom.smi new file mode 100644 index 0000000..1ab219a --- /dev/null +++ b/examples/energetics/o2/geom.smi @@ -0,0 +1 @@ +O=O diff --git a/examples/energetics/o2/geom.xyz b/examples/energetics/o2/geom.xyz new file mode 100644 index 0000000..438bf22 --- /dev/null +++ b/examples/energetics/o2/geom.xyz @@ -0,0 +1,4 @@ +2 + +O 0.98691 -0.09240 -0.00883 +O 2.26891 -0.09240 -0.00883 diff --git a/examples/energetics/o2/run.sh b/examples/energetics/o2/run.sh new file mode 100644 index 0000000..f72e163 --- /dev/null +++ b/examples/energetics/o2/run.sh @@ -0,0 +1,10 @@ +#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export LD_LIBRARY_PATH=/home/adit/opt/openmpi411/lib:$LD_LIBRARY_PATH +export PATH=/home/adit/opt/openmpi411/bin:$PATH +export OMP_NUM_THREADS=1 +cd $PWD +$ORCA_COMMAND cmmd.in > cmmd.out --oversubscribe diff --git a/examples/energetics/o2/run_babel.sh b/examples/energetics/o2/run_babel.sh new file mode 100644 index 0000000..0d5d00e --- /dev/null +++ b/examples/energetics/o2/run_babel.sh @@ -0,0 +1,8 @@ +#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export OMP_NUM_THREADS=1 +cd $PWD +obabel geom.smi -O geom.xyz --gen3d diff --git a/examples/energetics/o2/slurm-2582.out b/examples/energetics/o2/slurm-2582.out new file mode 100644 index 0000000..b7d75ac --- /dev/null +++ b/examples/energetics/o2/slurm-2582.out @@ -0,0 +1 @@ +1 molecule converted diff --git a/examples/energetics/o2/slurm-2583.out b/examples/energetics/o2/slurm-2583.out new file mode 100644 index 0000000..e69de29 diff --git a/examples/energetics/o2/slurm-2605.out b/examples/energetics/o2/slurm-2605.out new file mode 100644 index 0000000..e69de29 diff --git a/examples/larutan/UreaAir/SistemLarutan/SLV.ndx b/examples/larutan/UreaAir/SistemLarutan/SLV.ndx new file mode 100644 index 0000000..95d01d0 --- /dev/null +++ b/examples/larutan/UreaAir/SistemLarutan/SLV.ndx @@ -0,0 +1,21 @@ +[ (resname_SLV) ] + 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 + 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 + 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 + 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 + 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 + 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 + 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 + 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 + 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 + 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 + 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 + 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 + 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 + 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 + 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 + 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 + 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 + 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 + 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 diff --git a/examples/larutan/UreaAir/SistemLarutan/URA.ndx b/examples/larutan/UreaAir/SistemLarutan/URA.ndx new file mode 100644 index 0000000..4f6d7b4 --- /dev/null +++ b/examples/larutan/UreaAir/SistemLarutan/URA.ndx @@ -0,0 +1,8 @@ +[ (resname_URA) ] + 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 + 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 + 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 + 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 + 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 + 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 + 391 392 393 394 395 396 397 398 399 400 401 402 403 404 diff --git a/examples/larutan/UreaAir/SistemLarutan/em.mdp b/examples/larutan/UreaAir/SistemLarutan/em.mdp new file mode 100644 index 0000000..098e6c5 --- /dev/null +++ b/examples/larutan/UreaAir/SistemLarutan/em.mdp @@ -0,0 +1,5 @@ +; to test +; gmx grompp -f em.mdp -c system_GMX.gro -p system_GMX.top -o em.tpr -v +; gmx mdrun -ntmpi 1 -v -deffnm em +integrator = steep +nsteps = 500 diff --git a/examples/larutan/UreaAir/SistemLarutan/finalsystem.pdb b/examples/larutan/UreaAir/SistemLarutan/finalsystem.pdb new file mode 100644 index 0000000..3d2418a --- /dev/null +++ b/examples/larutan/UreaAir/SistemLarutan/finalsystem.pdb @@ -0,0 +1,8631 @@ +REMARK GENERATED BY TRJCONV +TITLE system t= 0.00000 step= 0 +REMARK THIS IS A SIMULATION BOX +CRYST1 16.065 16.065 16.065 90.00 90.00 90.00 P 1 1 +MODEL 1 +ATOM 1 O SLV 1 4.170 1.270 9.800 1.00 0.00 +ATOM 2 H SLV 1 4.430 0.460 10.280 1.00 0.00 +ATOM 3 H1 SLV 1 3.670 0.900 9.050 1.00 0.00 +ATOM 4 O SLV 2 7.190 0.220 0.130 1.00 0.00 +ATOM 5 H SLV 2 6.710 0.280 0.980 1.00 0.00 +ATOM 6 H1 SLV 2 6.630 0.610 15.505 1.00 0.00 +ATOM 7 O SLV 3 4.350 4.950 14.800 1.00 0.00 +ATOM 8 H SLV 3 4.170 5.810 14.380 1.00 0.00 +ATOM 9 H1 SLV 3 3.580 4.480 14.450 1.00 0.00 +ATOM 10 O SLV 4 13.220 14.380 12.850 1.00 0.00 +ATOM 11 H SLV 4 13.160 13.520 13.300 1.00 0.00 +ATOM 12 H1 SLV 4 13.770 14.940 13.420 1.00 0.00 +ATOM 13 O SLV 5 4.020 11.250 7.790 1.00 0.00 +ATOM 14 H SLV 5 3.210 11.480 8.270 1.00 0.00 +ATOM 15 H1 SLV 5 3.690 10.490 7.270 1.00 0.00 +ATOM 16 O SLV 6 6.390 4.680 12.420 1.00 0.00 +ATOM 17 H SLV 6 6.640 4.870 11.490 1.00 0.00 +ATOM 18 H1 SLV 6 6.230 5.600 12.690 1.00 0.00 +ATOM 19 O SLV 7 8.610 14.870 2.660 1.00 0.00 +ATOM 20 H SLV 7 9.060 15.400 1.970 1.00 0.00 +ATOM 21 H1 SLV 7 7.860 14.370 2.300 1.00 0.00 +ATOM 22 O SLV 8 15.380 7.510 5.390 1.00 0.00 +ATOM 23 H SLV 8 16.040 7.800 6.050 1.00 0.00 +ATOM 24 H1 SLV 8 14.590 7.810 5.880 1.00 0.00 +ATOM 25 O SLV 9 9.910 0.580 0.690 1.00 0.00 +ATOM 26 H SLV 9 10.330 0.690 15.885 1.00 0.00 +ATOM 27 H1 SLV 9 8.970 0.650 0.430 1.00 0.00 +ATOM 28 O SLV 10 15.260 14.820 3.510 1.00 0.00 +ATOM 29 H SLV 10 15.180 14.730 2.550 1.00 0.00 +ATOM 30 H1 SLV 10 15.400 13.900 3.790 1.00 0.00 +ATOM 31 O SLV 11 5.130 6.200 1.980 1.00 0.00 +ATOM 32 H SLV 11 5.140 5.230 2.050 1.00 0.00 +ATOM 33 H1 SLV 11 4.260 6.280 1.570 1.00 0.00 +ATOM 34 O SLV 12 10.800 0.640 8.000 1.00 0.00 +ATOM 35 H SLV 12 11.430 1.280 8.390 1.00 0.00 +ATOM 36 H1 SLV 12 10.390 1.200 7.310 1.00 0.00 +ATOM 37 O SLV 13 5.490 4.880 9.070 1.00 0.00 +ATOM 38 H SLV 13 6.030 4.300 8.500 1.00 0.00 +ATOM 39 H1 SLV 13 5.260 5.580 8.430 1.00 0.00 +ATOM 40 O SLV 14 11.040 6.510 0.290 1.00 0.00 +ATOM 41 H SLV 14 10.200 6.070 0.500 1.00 0.00 +ATOM 42 H1 SLV 14 10.830 7.040 15.565 1.00 0.00 +ATOM 43 O SLV 15 1.720 8.990 3.690 1.00 0.00 +ATOM 44 H SLV 15 1.700 9.770 3.100 1.00 0.00 +ATOM 45 H1 SLV 15 1.060 8.370 3.320 1.00 0.00 +ATOM 46 O SLV 16 7.550 2.570 2.280 1.00 0.00 +ATOM 47 H SLV 16 6.820 2.020 2.600 1.00 0.00 +ATOM 48 H1 SLV 16 7.290 2.780 1.360 1.00 0.00 +ATOM 49 O SLV 17 11.970 10.140 7.270 1.00 0.00 +ATOM 50 H SLV 17 11.250 10.410 6.670 1.00 0.00 +ATOM 51 H1 SLV 17 11.920 9.170 7.250 1.00 0.00 +ATOM 52 O SLV 18 3.690 3.950 1.620 1.00 0.00 +ATOM 53 H SLV 18 3.500 4.470 0.820 1.00 0.00 +ATOM 54 H1 SLV 18 2.810 3.680 1.950 1.00 0.00 +ATOM 55 O SLV 19 14.430 11.260 0.280 1.00 0.00 +ATOM 56 H SLV 19 14.190 11.240 1.220 1.00 0.00 +ATOM 57 H1 SLV 19 15.000 12.040 0.160 1.00 0.00 +ATOM 58 O SLV 20 4.000 9.090 10.400 1.00 0.00 +ATOM 59 H SLV 20 4.390 9.940 10.680 1.00 0.00 +ATOM 60 H1 SLV 20 3.130 8.980 10.830 1.00 0.00 +ATOM 61 O SLV 21 5.810 8.820 8.180 1.00 0.00 +ATOM 62 H SLV 21 5.440 8.770 7.290 1.00 0.00 +ATOM 63 H1 SLV 21 5.140 8.570 8.840 1.00 0.00 +ATOM 64 O SLV 22 12.860 0.440 10.790 1.00 0.00 +ATOM 65 H SLV 22 13.420 0.470 11.590 1.00 0.00 +ATOM 66 H1 SLV 22 12.930 15.595 10.440 1.00 0.00 +ATOM 67 O SLV 23 6.200 2.560 7.760 1.00 0.00 +ATOM 68 H SLV 23 6.140 1.920 7.030 1.00 0.00 +ATOM 69 H1 SLV 23 5.260 2.730 7.930 1.00 0.00 +ATOM 70 O SLV 24 3.870 12.120 0.730 1.00 0.00 +ATOM 71 H SLV 24 4.770 12.410 0.500 1.00 0.00 +ATOM 72 H1 SLV 24 3.540 12.850 1.270 1.00 0.00 +ATOM 73 O SLV 25 15.410 4.800 4.800 1.00 0.00 +ATOM 74 H SLV 25 15.390 5.710 5.150 1.00 0.00 +ATOM 75 H1 SLV 25 15.510 4.150 5.510 1.00 0.00 +ATOM 76 O SLV 26 5.920 0.490 5.600 1.00 0.00 +ATOM 77 H SLV 26 5.600 1.270 5.120 1.00 0.00 +ATOM 78 H1 SLV 26 6.890 0.470 5.540 1.00 0.00 +ATOM 79 O SLV 27 9.410 7.590 12.330 1.00 0.00 +ATOM 80 H SLV 27 9.420 8.400 12.870 1.00 0.00 +ATOM 81 H1 SLV 27 9.850 7.940 11.530 1.00 0.00 +ATOM 82 O SLV 28 16.060 0.510 5.640 1.00 0.00 +ATOM 83 H SLV 28 0.075 0.020 4.800 1.00 0.00 +ATOM 84 H1 SLV 28 0.175 15.815 6.230 1.00 0.00 +ATOM 85 O SLV 29 2.310 13.590 5.020 1.00 0.00 +ATOM 86 H SLV 29 2.950 13.670 5.750 1.00 0.00 +ATOM 87 H1 SLV 29 2.600 12.800 4.540 1.00 0.00 +ATOM 88 O SLV 30 14.510 2.180 9.110 1.00 0.00 +ATOM 89 H SLV 30 14.370 1.250 9.350 1.00 0.00 +ATOM 90 H1 SLV 30 13.640 2.610 9.120 1.00 0.00 +ATOM 91 O SLV 31 8.580 7.580 1.340 1.00 0.00 +ATOM 92 H SLV 31 9.480 7.220 1.470 1.00 0.00 +ATOM 93 H1 SLV 31 8.200 6.900 0.750 1.00 0.00 +ATOM 94 O SLV 32 2.440 2.330 5.870 1.00 0.00 +ATOM 95 H SLV 32 2.130 2.510 6.770 1.00 0.00 +ATOM 96 H1 SLV 32 1.550 2.180 5.510 1.00 0.00 +ATOM 97 O SLV 33 13.840 14.630 8.700 1.00 0.00 +ATOM 98 H SLV 33 13.700 14.490 7.750 1.00 0.00 +ATOM 99 H1 SLV 33 13.560 13.760 9.040 1.00 0.00 +ATOM 100 O SLV 34 8.180 2.590 12.500 1.00 0.00 +ATOM 101 H SLV 34 7.840 3.490 12.640 1.00 0.00 +ATOM 102 H1 SLV 34 8.020 2.440 11.550 1.00 0.00 +ATOM 103 O SLV 35 7.150 6.860 3.800 1.00 0.00 +ATOM 104 H SLV 35 6.420 6.520 3.260 1.00 0.00 +ATOM 105 H1 SLV 35 7.950 6.550 3.340 1.00 0.00 +ATOM 106 O SLV 36 9.250 13.610 11.470 1.00 0.00 +ATOM 107 H SLV 36 9.500 14.530 11.250 1.00 0.00 +ATOM 108 H1 SLV 36 9.120 13.630 12.440 1.00 0.00 +ATOM 109 O SLV 37 6.560 14.440 10.690 1.00 0.00 +ATOM 110 H SLV 37 7.090 15.250 10.600 1.00 0.00 +ATOM 111 H1 SLV 37 7.210 13.780 10.390 1.00 0.00 +ATOM 112 O SLV 38 1.320 11.610 0.660 1.00 0.00 +ATOM 113 H SLV 38 2.260 11.800 0.500 1.00 0.00 +ATOM 114 H1 SLV 38 1.190 10.670 0.470 1.00 0.00 +ATOM 115 O SLV 39 9.450 1.620 5.640 1.00 0.00 +ATOM 116 H SLV 39 9.500 1.890 4.710 1.00 0.00 +ATOM 117 H1 SLV 39 9.470 2.510 6.040 1.00 0.00 +ATOM 118 O SLV 40 0.010 6.800 2.290 1.00 0.00 +ATOM 119 H SLV 40 16.025 6.510 3.220 1.00 0.00 +ATOM 120 H1 SLV 40 15.365 6.370 1.790 1.00 0.00 +ATOM 121 O SLV 41 0.920 13.570 10.690 1.00 0.00 +ATOM 122 H SLV 41 1.880 13.700 10.750 1.00 0.00 +ATOM 123 H1 SLV 41 0.720 12.790 11.240 1.00 0.00 +ATOM 124 O SLV 42 5.810 15.870 2.640 1.00 0.00 +ATOM 125 H SLV 42 6.060 14.960 2.880 1.00 0.00 +ATOM 126 H1 SLV 42 5.190 16.020 3.370 1.00 0.00 +ATOM 127 O SLV 43 0.930 9.320 10.240 1.00 0.00 +ATOM 128 H SLV 43 0.630 10.120 10.710 1.00 0.00 +ATOM 129 H1 SLV 43 0.760 9.520 9.300 1.00 0.00 +ATOM 130 O SLV 44 8.850 14.310 14.140 1.00 0.00 +ATOM 131 H SLV 44 8.240 14.490 14.880 1.00 0.00 +ATOM 132 H1 SLV 44 9.320 15.130 13.940 1.00 0.00 +ATOM 133 O SLV 45 14.440 4.520 10.800 1.00 0.00 +ATOM 134 H SLV 45 15.050 4.650 11.550 1.00 0.00 +ATOM 135 H1 SLV 45 14.960 3.920 10.240 1.00 0.00 +ATOM 136 O SLV 46 3.850 13.360 10.680 1.00 0.00 +ATOM 137 H SLV 46 4.220 12.460 10.600 1.00 0.00 +ATOM 138 H1 SLV 46 4.630 13.940 10.730 1.00 0.00 +ATOM 139 O SLV 47 10.150 8.090 8.930 1.00 0.00 +ATOM 140 H SLV 47 9.460 8.500 8.390 1.00 0.00 +ATOM 141 H1 SLV 47 10.370 8.870 9.470 1.00 0.00 +ATOM 142 O SLV 48 6.360 3.670 16.030 1.00 0.00 +ATOM 143 H SLV 48 5.780 4.420 15.790 1.00 0.00 +ATOM 144 H1 SLV 48 5.950 3.000 15.460 1.00 0.00 +ATOM 145 O SLV 49 6.420 12.560 15.690 1.00 0.00 +ATOM 146 H SLV 49 6.490 12.200 14.780 1.00 0.00 +ATOM 147 H1 SLV 49 6.520 11.740 0.135 1.00 0.00 +ATOM 148 O SLV 50 0.490 14.880 7.880 1.00 0.00 +ATOM 149 H SLV 50 15.615 14.880 8.110 1.00 0.00 +ATOM 150 H1 SLV 50 0.790 14.420 8.680 1.00 0.00 +ATOM 151 O SLV 51 15.510 2.960 6.700 1.00 0.00 +ATOM 152 H SLV 51 15.700 2.040 6.470 1.00 0.00 +ATOM 153 H1 SLV 51 15.240 3.070 7.630 1.00 0.00 +ATOM 154 O SLV 52 12.220 12.600 10.030 1.00 0.00 +ATOM 155 H SLV 52 11.920 12.280 10.900 1.00 0.00 +ATOM 156 H1 SLV 52 11.830 12.020 9.350 1.00 0.00 +ATOM 157 O SLV 53 10.190 1.160 13.790 1.00 0.00 +ATOM 158 H SLV 53 9.490 1.530 13.230 1.00 0.00 +ATOM 159 H1 SLV 53 10.560 1.940 14.240 1.00 0.00 +ATOM 160 O SLV 54 8.650 5.030 15.750 1.00 0.00 +ATOM 161 H SLV 54 9.180 5.090 14.940 1.00 0.00 +ATOM 162 H1 SLV 54 7.810 4.570 15.610 1.00 0.00 +ATOM 163 O SLV 55 7.440 10.280 2.060 1.00 0.00 +ATOM 164 H SLV 55 7.210 10.400 3.000 1.00 0.00 +ATOM 165 H1 SLV 55 8.020 9.500 2.050 1.00 0.00 +ATOM 166 O SLV 56 6.210 12.940 2.940 1.00 0.00 +ATOM 167 H SLV 56 6.240 12.870 3.910 1.00 0.00 +ATOM 168 H1 SLV 56 6.770 12.170 2.760 1.00 0.00 +ATOM 169 O SLV 57 9.040 4.060 3.940 1.00 0.00 +ATOM 170 H SLV 57 8.520 3.670 3.220 1.00 0.00 +ATOM 171 H1 SLV 57 9.820 4.020 3.360 1.00 0.00 +ATOM 172 O SLV 58 5.700 1.650 14.160 1.00 0.00 +ATOM 173 H SLV 58 6.500 1.710 13.610 1.00 0.00 +ATOM 174 H1 SLV 58 5.120 1.390 13.430 1.00 0.00 +ATOM 175 O SLV 59 8.980 5.290 10.610 1.00 0.00 +ATOM 176 H SLV 59 8.740 6.040 11.180 1.00 0.00 +ATOM 177 H1 SLV 59 9.340 5.710 9.810 1.00 0.00 +ATOM 178 O SLV 60 1.930 6.670 10.350 1.00 0.00 +ATOM 179 H SLV 60 2.730 6.890 9.850 1.00 0.00 +ATOM 180 H1 SLV 60 1.400 7.440 10.090 1.00 0.00 +ATOM 181 O SLV 61 8.050 5.540 6.210 1.00 0.00 +ATOM 182 H SLV 61 7.470 6.290 6.000 1.00 0.00 +ATOM 183 H1 SLV 61 8.260 5.040 5.400 1.00 0.00 +ATOM 184 O SLV 62 2.510 6.860 0.890 1.00 0.00 +ATOM 185 H SLV 62 2.930 7.740 0.900 1.00 0.00 +ATOM 186 H1 SLV 62 1.810 6.870 1.560 1.00 0.00 +ATOM 187 O SLV 63 3.250 15.600 7.240 1.00 0.00 +ATOM 188 H SLV 63 2.320 15.320 7.260 1.00 0.00 +ATOM 189 H1 SLV 63 3.410 15.950 6.350 1.00 0.00 +ATOM 190 O SLV 64 4.430 9.130 0.570 1.00 0.00 +ATOM 191 H SLV 64 4.410 10.040 0.930 1.00 0.00 +ATOM 192 H1 SLV 64 5.210 8.730 0.990 1.00 0.00 +ATOM 193 O SLV 65 14.240 14.130 0.970 1.00 0.00 +ATOM 194 H SLV 65 14.800 14.470 0.250 1.00 0.00 +ATOM 195 H1 SLV 65 13.350 14.160 0.570 1.00 0.00 +ATOM 196 O SLV 66 11.600 3.460 14.980 1.00 0.00 +ATOM 197 H SLV 66 12.080 3.220 14.170 1.00 0.00 +ATOM 198 H1 SLV 66 11.220 4.350 14.930 1.00 0.00 +ATOM 199 O SLV 67 9.490 0.240 10.740 1.00 0.00 +ATOM 200 H SLV 67 9.050 1.010 10.340 1.00 0.00 +ATOM 201 H1 SLV 67 10.440 0.290 10.540 1.00 0.00 +ATOM 202 O SLV 68 3.720 3.160 12.440 1.00 0.00 +ATOM 203 H SLV 68 4.510 3.540 12.860 1.00 0.00 +ATOM 204 H1 SLV 68 3.800 3.290 11.480 1.00 0.00 +ATOM 205 O SLV 69 5.890 11.140 10.080 1.00 0.00 +ATOM 206 H SLV 69 6.800 10.790 10.090 1.00 0.00 +ATOM 207 H1 SLV 69 5.510 10.750 9.280 1.00 0.00 +ATOM 208 O SLV 70 0.280 6.420 14.970 1.00 0.00 +ATOM 209 H SLV 70 0.110 7.290 15.380 1.00 0.00 +ATOM 210 H1 SLV 70 1.140 6.170 15.350 1.00 0.00 +ATOM 211 O SLV 71 1.840 9.030 6.480 1.00 0.00 +ATOM 212 H SLV 71 1.440 9.910 6.500 1.00 0.00 +ATOM 213 H1 SLV 71 1.960 8.940 5.510 1.00 0.00 +ATOM 214 O SLV 72 11.250 13.460 1.950 1.00 0.00 +ATOM 215 H SLV 72 10.420 13.350 2.440 1.00 0.00 +ATOM 216 H1 SLV 72 11.830 12.800 2.370 1.00 0.00 +ATOM 217 O SLV 73 10.940 3.390 1.760 1.00 0.00 +ATOM 218 H SLV 73 10.880 2.420 1.640 1.00 0.00 +ATOM 219 H1 SLV 73 11.340 3.610 0.900 1.00 0.00 +ATOM 220 O SLV 74 15.900 15.680 15.400 1.00 0.00 +ATOM 221 H SLV 74 0.435 16.020 14.710 1.00 0.00 +ATOM 222 H1 SLV 74 0.175 0.095 0.105 1.00 0.00 +ATOM 223 O SLV 75 12.430 3.500 12.290 1.00 0.00 +ATOM 224 H SLV 75 13.030 4.030 11.740 1.00 0.00 +ATOM 225 H1 SLV 75 12.260 2.790 11.640 1.00 0.00 +ATOM 226 O SLV 76 15.680 15.870 11.830 1.00 0.00 +ATOM 227 H SLV 76 0.125 0.485 12.310 1.00 0.00 +ATOM 228 H1 SLV 76 0.215 15.170 11.550 1.00 0.00 +ATOM 229 O SLV 77 2.360 3.070 8.590 1.00 0.00 +ATOM 230 H SLV 77 2.340 4.040 8.710 1.00 0.00 +ATOM 231 H1 SLV 77 2.820 2.580 9.300 1.00 0.00 +ATOM 232 O SLV 78 8.830 11.270 9.750 1.00 0.00 +ATOM 233 H SLV 78 8.720 11.980 9.090 1.00 0.00 +ATOM 234 H1 SLV 78 9.310 11.720 10.470 1.00 0.00 +ATOM 235 O SLV 79 13.480 14.690 5.750 1.00 0.00 +ATOM 236 H SLV 79 14.160 14.650 5.060 1.00 0.00 +ATOM 237 H1 SLV 79 13.480 15.660 5.850 1.00 0.00 +ATOM 238 O SLV 80 4.690 2.440 3.790 1.00 0.00 +ATOM 239 H SLV 80 3.950 2.790 4.320 1.00 0.00 +ATOM 240 H1 SLV 80 4.690 2.970 2.980 1.00 0.00 +ATOM 241 O SLV 81 0.360 11.960 3.240 1.00 0.00 +ATOM 242 H SLV 81 0.450 11.700 2.310 1.00 0.00 +ATOM 243 H1 SLV 81 1.190 12.420 3.460 1.00 0.00 +ATOM 244 O SLV 82 0.380 9.140 0.220 1.00 0.00 +ATOM 245 H SLV 82 15.995 8.620 0.910 1.00 0.00 +ATOM 246 H1 SLV 82 15.815 9.870 0.140 1.00 0.00 +ATOM 247 O SLV 83 13.790 11.400 13.620 1.00 0.00 +ATOM 248 H SLV 83 13.580 10.580 13.140 1.00 0.00 +ATOM 249 H1 SLV 83 13.730 11.170 14.570 1.00 0.00 +ATOM 250 O SLV 84 10.290 5.370 13.540 1.00 0.00 +ATOM 251 H SLV 84 9.870 6.200 13.260 1.00 0.00 +ATOM 252 H1 SLV 84 10.560 4.870 12.750 1.00 0.00 +ATOM 253 O SLV 85 8.420 9.320 7.120 1.00 0.00 +ATOM 254 H SLV 85 7.570 9.410 7.580 1.00 0.00 +ATOM 255 H1 SLV 85 8.680 10.210 6.810 1.00 0.00 +ATOM 256 O SLV 86 15.020 7.490 9.230 1.00 0.00 +ATOM 257 H SLV 86 14.670 6.650 9.570 1.00 0.00 +ATOM 258 H1 SLV 86 15.090 8.000 10.050 1.00 0.00 +ATOM 259 O SLV 87 0.820 4.840 12.390 1.00 0.00 +ATOM 260 H SLV 87 1.660 4.760 12.870 1.00 0.00 +ATOM 261 H1 SLV 87 1.050 5.600 11.830 1.00 0.00 +ATOM 262 O SLV 88 3.390 11.230 3.950 1.00 0.00 +ATOM 263 H SLV 88 4.270 11.290 3.550 1.00 0.00 +ATOM 264 H1 SLV 88 3.340 10.370 4.390 1.00 0.00 +ATOM 265 O SLV 89 1.120 3.300 15.660 1.00 0.00 +ATOM 266 H SLV 89 0.640 4.060 15.280 1.00 0.00 +ATOM 267 H1 SLV 89 0.720 2.590 15.130 1.00 0.00 +ATOM 268 O SLV 90 12.060 0.340 2.230 1.00 0.00 +ATOM 269 H SLV 90 11.860 15.575 2.680 1.00 0.00 +ATOM 270 H1 SLV 90 11.250 0.380 1.690 1.00 0.00 +ATOM 271 O SLV 91 15.370 11.400 11.280 1.00 0.00 +ATOM 272 H SLV 91 14.890 11.550 12.110 1.00 0.00 +ATOM 273 H1 SLV 91 14.960 12.050 10.680 1.00 0.00 +ATOM 274 O SLV 92 1.070 3.430 2.880 1.00 0.00 +ATOM 275 H SLV 92 0.350 3.900 3.340 1.00 0.00 +ATOM 276 H1 SLV 92 0.720 3.500 1.970 1.00 0.00 +ATOM 277 O SLV 93 6.190 7.840 12.580 1.00 0.00 +ATOM 278 H SLV 93 6.660 8.690 12.490 1.00 0.00 +ATOM 279 H1 SLV 93 5.240 7.940 12.380 1.00 0.00 +ATOM 280 O SLV 94 6.720 12.240 12.940 1.00 0.00 +ATOM 281 H SLV 94 6.760 12.730 12.100 1.00 0.00 +ATOM 282 H1 SLV 94 7.650 11.970 12.920 1.00 0.00 +ATOM 283 O SLV 95 7.030 10.430 4.730 1.00 0.00 +ATOM 284 H SLV 95 7.390 10.970 5.460 1.00 0.00 +ATOM 285 H1 SLV 95 6.390 9.820 5.150 1.00 0.00 +ATOM 286 O SLV 96 3.290 7.170 13.620 1.00 0.00 +ATOM 287 H SLV 96 2.640 7.880 13.490 1.00 0.00 +ATOM 288 H1 SLV 96 3.700 7.570 14.400 1.00 0.00 +ATOM 289 O SLV 97 8.130 2.760 9.830 1.00 0.00 +ATOM 290 H SLV 97 7.410 3.050 9.240 1.00 0.00 +ATOM 291 H1 SLV 97 8.520 3.630 10.020 1.00 0.00 +ATOM 292 O SLV 98 13.790 6.630 0.530 1.00 0.00 +ATOM 293 H SLV 98 12.830 6.480 0.570 1.00 0.00 +ATOM 294 H1 SLV 98 14.110 5.720 0.430 1.00 0.00 +ATOM 295 O SLV 99 5.010 8.500 4.970 1.00 0.00 +ATOM 296 H SLV 99 5.390 7.980 4.240 1.00 0.00 +ATOM 297 H1 SLV 99 4.750 7.790 5.580 1.00 0.00 +ATOM 298 O SLV 100 1.210 1.550 13.330 1.00 0.00 +ATOM 299 H SLV 100 1.440 2.440 13.010 1.00 0.00 +ATOM 300 H1 SLV 100 2.000 0.980 13.280 1.00 0.00 +ATOM 301 C URA 101 9.780 10.570 14.650 1.00 0.00 +ATOM 302 O URA 101 9.250 9.900 13.810 1.00 0.00 +ATOM 303 N URA 101 10.450 11.710 14.280 1.00 0.00 +ATOM 304 N1 URA 101 10.020 10.120 15.950 1.00 0.00 +ATOM 305 H URA 101 10.380 12.450 14.970 1.00 0.00 +ATOM 306 H1 URA 101 10.390 11.980 13.310 1.00 0.00 +ATOM 307 H2 URA 101 10.050 9.150 0.195 1.00 0.00 +ATOM 308 H3 URA 101 10.510 10.670 0.585 1.00 0.00 +ATOM 309 C URA 102 2.170 15.850 2.310 1.00 0.00 +ATOM 310 O URA 102 2.310 14.650 2.060 1.00 0.00 +ATOM 311 N URA 102 2.750 0.735 1.480 1.00 0.00 +ATOM 312 N1 URA 102 2.460 0.165 3.600 1.00 0.00 +ATOM 313 H URA 102 3.380 0.535 0.720 1.00 0.00 +ATOM 314 H1 URA 102 2.670 1.685 1.840 1.00 0.00 +ATOM 315 H2 URA 102 2.120 15.810 4.450 1.00 0.00 +ATOM 316 H3 URA 102 3.200 0.855 3.690 1.00 0.00 +ATOM 317 C URA 103 14.060 2.890 1.380 1.00 0.00 +ATOM 318 O URA 103 14.480 4.030 1.180 1.00 0.00 +ATOM 319 N URA 103 14.200 2.350 2.610 1.00 0.00 +ATOM 320 N1 URA 103 13.780 2.070 0.400 1.00 0.00 +ATOM 321 H URA 103 13.690 1.510 2.870 1.00 0.00 +ATOM 322 H1 URA 103 14.850 2.800 3.240 1.00 0.00 +ATOM 323 H2 URA 103 13.240 1.240 0.610 1.00 0.00 +ATOM 324 H3 URA 103 13.750 2.370 15.495 1.00 0.00 +ATOM 325 C URA 104 10.730 12.880 5.730 1.00 0.00 +ATOM 326 O URA 104 10.500 11.830 5.200 1.00 0.00 +ATOM 327 N URA 104 10.030 13.960 5.300 1.00 0.00 +ATOM 328 N1 URA 104 11.200 12.910 7.070 1.00 0.00 +ATOM 329 H URA 104 10.630 14.780 5.290 1.00 0.00 +ATOM 330 H1 URA 104 9.360 13.910 4.540 1.00 0.00 +ATOM 331 H2 URA 104 11.350 13.850 7.420 1.00 0.00 +ATOM 332 H3 URA 104 11.340 12.060 7.590 1.00 0.00 +ATOM 333 C URA 105 11.480 4.220 8.280 1.00 0.00 +ATOM 334 O URA 105 12.120 3.340 8.850 1.00 0.00 +ATOM 335 N URA 105 10.170 3.920 7.960 1.00 0.00 +ATOM 336 N1 URA 105 11.830 5.520 8.420 1.00 0.00 +ATOM 337 H URA 105 9.510 4.640 7.710 1.00 0.00 +ATOM 338 H1 URA 105 9.800 3.060 8.330 1.00 0.00 +ATOM 339 H2 URA 105 12.790 5.710 8.710 1.00 0.00 +ATOM 340 H3 URA 105 11.130 6.250 8.400 1.00 0.00 +ATOM 341 C URA 106 3.530 6.010 6.500 1.00 0.00 +ATOM 342 O URA 106 4.440 6.690 6.960 1.00 0.00 +ATOM 343 N URA 106 3.710 5.110 5.490 1.00 0.00 +ATOM 344 N1 URA 106 2.360 5.880 7.240 1.00 0.00 +ATOM 345 H URA 106 3.280 4.190 5.570 1.00 0.00 +ATOM 346 H1 URA 106 4.650 5.110 5.120 1.00 0.00 +ATOM 347 H2 URA 106 2.080 6.600 7.890 1.00 0.00 +ATOM 348 H3 URA 106 1.750 5.130 6.920 1.00 0.00 +ATOM 349 C URA 107 7.150 13.190 7.070 1.00 0.00 +ATOM 350 O URA 107 7.810 12.290 6.620 1.00 0.00 +ATOM 351 N URA 107 7.720 14.430 7.160 1.00 0.00 +ATOM 352 N1 URA 107 5.820 13.160 6.610 1.00 0.00 +ATOM 353 H URA 107 8.690 14.610 7.380 1.00 0.00 +ATOM 354 H1 URA 107 7.090 15.210 7.030 1.00 0.00 +ATOM 355 H2 URA 107 5.390 14.020 6.280 1.00 0.00 +ATOM 356 H3 URA 107 5.190 12.450 6.960 1.00 0.00 +ATOM 357 C URA 108 3.700 15.300 13.720 1.00 0.00 +ATOM 358 O URA 108 3.720 16.060 12.750 1.00 0.00 +ATOM 359 N URA 108 4.720 14.330 13.810 1.00 0.00 +ATOM 360 N1 URA 108 2.970 15.420 14.890 1.00 0.00 +ATOM 361 H URA 108 5.480 14.210 13.150 1.00 0.00 +ATOM 362 H1 URA 108 4.970 14.010 14.740 1.00 0.00 +ATOM 363 H2 URA 108 2.900 14.590 15.470 1.00 0.00 +ATOM 364 H3 URA 108 2.540 0.245 15.090 1.00 0.00 +ATOM 365 C URA 109 12.830 9.500 3.050 1.00 0.00 +ATOM 366 O URA 109 12.280 10.110 2.120 1.00 0.00 +ATOM 367 N URA 109 13.430 10.290 4.070 1.00 0.00 +ATOM 368 N1 URA 109 13.600 8.400 2.780 1.00 0.00 +ATOM 369 H URA 109 13.760 9.680 4.800 1.00 0.00 +ATOM 370 H1 URA 109 13.540 11.300 4.090 1.00 0.00 +ATOM 371 H2 URA 109 13.490 8.020 1.850 1.00 0.00 +ATOM 372 H3 URA 109 14.180 7.900 3.450 1.00 0.00 +ATOM 373 C URA 110 13.720 8.000 12.870 1.00 0.00 +ATOM 374 O URA 110 13.120 9.010 12.600 1.00 0.00 +ATOM 375 N URA 110 12.990 6.820 12.960 1.00 0.00 +ATOM 376 N1 URA 110 15.120 7.840 12.630 1.00 0.00 +ATOM 377 H URA 110 11.990 6.760 12.820 1.00 0.00 +ATOM 378 H1 URA 110 13.580 6.010 13.130 1.00 0.00 +ATOM 379 H2 URA 110 15.590 8.740 12.690 1.00 0.00 +ATOM 380 H3 URA 110 15.500 7.010 13.050 1.00 0.00 +ATOM 381 C URA 111 2.750 11.200 13.260 1.00 0.00 +ATOM 382 O URA 111 2.310 10.030 13.330 1.00 0.00 +ATOM 383 N URA 111 3.960 11.470 13.830 1.00 0.00 +ATOM 384 N1 URA 111 1.780 12.140 13.310 1.00 0.00 +ATOM 385 H URA 111 4.400 12.340 13.560 1.00 0.00 +ATOM 386 H1 URA 111 4.440 10.910 14.520 1.00 0.00 +ATOM 387 H2 URA 111 0.840 11.870 13.560 1.00 0.00 +ATOM 388 H3 URA 111 2.070 13.020 13.730 1.00 0.00 +ATOM 389 C URA 112 11.870 6.710 5.350 1.00 0.00 +ATOM 390 O URA 112 12.600 7.530 5.910 1.00 0.00 +ATOM 391 N URA 112 10.610 7.100 4.870 1.00 0.00 +ATOM 392 N1 URA 112 12.440 5.780 4.530 1.00 0.00 +ATOM 393 H URA 112 10.480 8.060 4.550 1.00 0.00 +ATOM 394 H1 URA 112 9.940 6.370 4.670 1.00 0.00 +ATOM 395 H2 URA 112 11.950 5.150 3.900 1.00 0.00 +ATOM 396 H3 URA 112 13.440 5.670 4.560 1.00 0.00 +ATOM 397 C URA 113 15.510 11.370 7.540 1.00 0.00 +ATOM 398 O URA 113 0.665 11.380 7.600 1.00 0.00 +ATOM 399 N URA 113 14.860 10.140 7.770 1.00 0.00 +ATOM 400 N1 URA 113 14.930 12.190 6.540 1.00 0.00 +ATOM 401 H URA 113 15.240 9.360 8.290 1.00 0.00 +ATOM 402 H1 URA 113 13.850 10.180 7.720 1.00 0.00 +ATOM 403 H2 URA 113 14.130 11.810 6.040 1.00 0.00 +ATOM 404 H3 URA 113 15.570 12.810 6.050 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 0.25000 step= 500 +REMARK THIS IS A SIMULATION BOX +CRYST1 16.065 16.065 16.065 90.00 90.00 90.00 P 1 1 +MODEL 2 +ATOM 1 O SLV 1 3.954 1.519 10.659 1.00 0.00 +ATOM 2 H SLV 1 4.749 0.897 10.704 1.00 0.00 +ATOM 3 H1 SLV 1 3.250 0.908 10.281 1.00 0.00 +ATOM 4 O SLV 2 7.641 0.107 0.249 1.00 0.00 +ATOM 5 H SLV 2 7.152 15.846 1.043 1.00 0.00 +ATOM 6 H1 SLV 2 6.867 0.242 15.738 1.00 0.00 +ATOM 7 O SLV 3 3.867 4.689 14.845 1.00 0.00 +ATOM 8 H SLV 3 3.697 5.512 14.368 1.00 0.00 +ATOM 9 H1 SLV 3 3.980 4.108 14.024 1.00 0.00 +ATOM 10 O SLV 4 13.632 13.736 11.622 1.00 0.00 +ATOM 11 H SLV 4 13.601 13.326 12.518 1.00 0.00 +ATOM 12 H1 SLV 4 14.057 14.634 11.743 1.00 0.00 +ATOM 13 O SLV 5 3.707 11.071 7.667 1.00 0.00 +ATOM 14 H SLV 5 3.090 10.453 8.106 1.00 0.00 +ATOM 15 H1 SLV 5 3.698 10.739 6.731 1.00 0.00 +ATOM 16 O SLV 6 6.412 5.029 11.837 1.00 0.00 +ATOM 17 H SLV 6 5.997 5.269 10.924 1.00 0.00 +ATOM 18 H1 SLV 6 6.400 5.948 12.244 1.00 0.00 +ATOM 19 O SLV 7 9.466 13.789 1.475 1.00 0.00 +ATOM 20 H SLV 7 8.660 13.264 1.179 1.00 0.00 +ATOM 21 H1 SLV 7 9.128 14.731 1.459 1.00 0.00 +ATOM 22 O SLV 8 15.851 7.385 6.754 1.00 0.00 +ATOM 23 H SLV 8 15.897 8.153 6.177 1.00 0.00 +ATOM 24 H1 SLV 8 15.452 7.612 7.589 1.00 0.00 +ATOM 25 O SLV 9 10.197 0.933 0.643 1.00 0.00 +ATOM 26 H SLV 9 10.485 1.492 15.959 1.00 0.00 +ATOM 27 H1 SLV 9 9.287 0.676 0.380 1.00 0.00 +ATOM 28 O SLV 10 0.295 14.551 4.210 1.00 0.00 +ATOM 29 H SLV 10 0.721 14.146 3.415 1.00 0.00 +ATOM 30 H1 SLV 10 0.948 14.253 4.932 1.00 0.00 +ATOM 31 O SLV 11 4.869 6.436 1.424 1.00 0.00 +ATOM 32 H SLV 11 4.575 5.608 1.896 1.00 0.00 +ATOM 33 H1 SLV 11 4.000 6.936 1.294 1.00 0.00 +ATOM 34 O SLV 12 11.201 0.225 7.698 1.00 0.00 +ATOM 35 H SLV 12 11.446 1.106 8.113 1.00 0.00 +ATOM 36 H1 SLV 12 10.986 0.341 6.709 1.00 0.00 +ATOM 37 O SLV 13 5.605 4.863 9.364 1.00 0.00 +ATOM 38 H SLV 13 5.215 5.002 8.460 1.00 0.00 +ATOM 39 H1 SLV 13 5.755 3.887 9.368 1.00 0.00 +ATOM 40 O SLV 14 11.123 6.486 0.349 1.00 0.00 +ATOM 41 H SLV 14 11.165 5.553 0.670 1.00 0.00 +ATOM 42 H1 SLV 14 10.279 6.457 15.871 1.00 0.00 +ATOM 43 O SLV 15 15.872 9.348 4.023 1.00 0.00 +ATOM 44 H SLV 15 15.829 10.146 3.444 1.00 0.00 +ATOM 45 H1 SLV 15 15.720 8.595 3.425 1.00 0.00 +ATOM 46 O SLV 16 7.067 3.375 2.323 1.00 0.00 +ATOM 47 H SLV 16 6.109 3.292 2.492 1.00 0.00 +ATOM 48 H1 SLV 16 7.126 3.520 1.353 1.00 0.00 +ATOM 49 O SLV 17 12.219 9.410 7.752 1.00 0.00 +ATOM 50 H SLV 17 11.546 9.972 7.279 1.00 0.00 +ATOM 51 H1 SLV 17 12.453 8.718 7.072 1.00 0.00 +ATOM 52 O SLV 18 3.162 4.254 2.087 1.00 0.00 +ATOM 53 H SLV 18 3.070 4.372 1.124 1.00 0.00 +ATOM 54 H1 SLV 18 2.261 4.084 2.449 1.00 0.00 +ATOM 55 O SLV 19 13.986 10.687 0.550 1.00 0.00 +ATOM 56 H SLV 19 13.380 10.446 1.297 1.00 0.00 +ATOM 57 H1 SLV 19 14.174 11.637 0.802 1.00 0.00 +ATOM 58 O SLV 20 4.469 9.058 10.557 1.00 0.00 +ATOM 59 H SLV 20 4.991 9.820 10.192 1.00 0.00 +ATOM 60 H1 SLV 20 3.695 9.604 10.834 1.00 0.00 +ATOM 61 O SLV 21 6.326 8.089 7.052 1.00 0.00 +ATOM 62 H SLV 21 6.253 7.139 6.719 1.00 0.00 +ATOM 63 H1 SLV 21 5.401 8.426 6.887 1.00 0.00 +ATOM 64 O SLV 22 12.547 0.569 10.897 1.00 0.00 +ATOM 65 H SLV 22 13.457 0.476 11.306 1.00 0.00 +ATOM 66 H1 SLV 22 12.544 15.890 10.238 1.00 0.00 +ATOM 67 O SLV 23 6.240 1.850 8.091 1.00 0.00 +ATOM 68 H SLV 23 5.666 1.143 8.464 1.00 0.00 +ATOM 69 H1 SLV 23 5.643 2.188 7.410 1.00 0.00 +ATOM 70 O SLV 24 4.526 13.112 1.070 1.00 0.00 +ATOM 71 H SLV 24 5.525 13.183 0.946 1.00 0.00 +ATOM 72 H1 SLV 24 4.264 13.969 1.476 1.00 0.00 +ATOM 73 O SLV 25 15.047 5.355 4.786 1.00 0.00 +ATOM 74 H SLV 25 15.426 6.043 5.357 1.00 0.00 +ATOM 75 H1 SLV 25 15.017 4.607 5.467 1.00 0.00 +ATOM 76 O SLV 26 6.408 0.272 5.004 1.00 0.00 +ATOM 77 H SLV 26 6.053 1.181 4.820 1.00 0.00 +ATOM 78 H1 SLV 26 6.901 0.422 5.826 1.00 0.00 +ATOM 79 O SLV 27 9.859 6.911 11.823 1.00 0.00 +ATOM 80 H SLV 27 9.155 7.335 11.288 1.00 0.00 +ATOM 81 H1 SLV 27 10.633 7.520 11.535 1.00 0.00 +ATOM 82 O SLV 28 15.323 0.724 5.622 1.00 0.00 +ATOM 83 H SLV 28 15.622 16.016 5.044 1.00 0.00 +ATOM 84 H1 SLV 28 14.532 0.449 6.163 1.00 0.00 +ATOM 85 O SLV 29 2.309 13.676 5.864 1.00 0.00 +ATOM 86 H SLV 29 2.150 13.730 6.838 1.00 0.00 +ATOM 87 H1 SLV 29 2.987 12.947 5.764 1.00 0.00 +ATOM 88 O SLV 30 14.439 2.625 8.924 1.00 0.00 +ATOM 89 H SLV 30 14.226 1.924 9.564 1.00 0.00 +ATOM 90 H1 SLV 30 13.651 2.754 8.357 1.00 0.00 +ATOM 91 O SLV 31 8.576 7.752 1.281 1.00 0.00 +ATOM 92 H SLV 31 9.285 7.585 1.960 1.00 0.00 +ATOM 93 H1 SLV 31 8.655 7.009 0.597 1.00 0.00 +ATOM 94 O SLV 32 2.202 1.667 6.213 1.00 0.00 +ATOM 95 H SLV 32 2.048 2.512 6.767 1.00 0.00 +ATOM 96 H1 SLV 32 1.280 1.238 6.051 1.00 0.00 +ATOM 97 O SLV 33 13.861 14.985 8.375 1.00 0.00 +ATOM 98 H SLV 33 13.157 15.052 7.655 1.00 0.00 +ATOM 99 H1 SLV 33 13.541 14.287 9.005 1.00 0.00 +ATOM 100 O SLV 34 7.076 2.503 11.890 1.00 0.00 +ATOM 101 H SLV 34 6.789 3.451 12.044 1.00 0.00 +ATOM 102 H1 SLV 34 7.535 2.451 11.012 1.00 0.00 +ATOM 103 O SLV 35 6.426 7.328 3.712 1.00 0.00 +ATOM 104 H SLV 35 6.037 6.894 2.893 1.00 0.00 +ATOM 105 H1 SLV 35 7.156 7.825 3.249 1.00 0.00 +ATOM 106 O SLV 36 8.601 13.577 11.254 1.00 0.00 +ATOM 107 H SLV 36 9.044 14.243 10.616 1.00 0.00 +ATOM 108 H1 SLV 36 8.344 14.172 12.034 1.00 0.00 +ATOM 109 O SLV 37 6.165 16.024 11.025 1.00 0.00 +ATOM 110 H SLV 37 6.954 0.515 10.869 1.00 0.00 +ATOM 111 H1 SLV 37 6.370 15.450 11.805 1.00 0.00 +ATOM 112 O SLV 38 1.933 11.942 0.343 1.00 0.00 +ATOM 113 H SLV 38 2.755 12.500 0.175 1.00 0.00 +ATOM 114 H1 SLV 38 1.933 11.224 15.714 1.00 0.00 +ATOM 115 O SLV 39 10.327 0.452 5.025 1.00 0.00 +ATOM 116 H SLV 39 11.124 0.319 4.459 1.00 0.00 +ATOM 117 H1 SLV 39 9.782 1.156 4.577 1.00 0.00 +ATOM 118 O SLV 40 15.479 6.988 2.433 1.00 0.00 +ATOM 119 H SLV 40 15.105 6.355 3.118 1.00 0.00 +ATOM 120 H1 SLV 40 15.103 6.646 1.581 1.00 0.00 +ATOM 121 O SLV 41 1.283 14.455 11.390 1.00 0.00 +ATOM 122 H SLV 41 2.111 14.056 10.992 1.00 0.00 +ATOM 123 H1 SLV 41 1.484 14.890 12.258 1.00 0.00 +ATOM 124 O SLV 42 6.812 14.912 2.597 1.00 0.00 +ATOM 125 H SLV 42 7.134 14.018 2.906 1.00 0.00 +ATOM 126 H1 SLV 42 6.602 15.433 3.428 1.00 0.00 +ATOM 127 O SLV 43 0.632 8.913 9.791 1.00 0.00 +ATOM 128 H SLV 43 0.782 9.453 10.587 1.00 0.00 +ATOM 129 H1 SLV 43 0.688 9.539 9.043 1.00 0.00 +ATOM 130 O SLV 44 7.730 15.118 13.454 1.00 0.00 +ATOM 131 H SLV 44 8.263 14.945 14.272 1.00 0.00 +ATOM 132 H1 SLV 44 7.957 0.015 13.346 1.00 0.00 +ATOM 133 O SLV 45 14.798 5.062 10.730 1.00 0.00 +ATOM 134 H SLV 45 15.697 5.076 11.187 1.00 0.00 +ATOM 135 H1 SLV 45 14.623 4.090 10.599 1.00 0.00 +ATOM 136 O SLV 46 3.841 14.016 10.153 1.00 0.00 +ATOM 137 H SLV 46 4.431 13.217 10.119 1.00 0.00 +ATOM 138 H1 SLV 46 4.397 14.762 10.447 1.00 0.00 +ATOM 139 O SLV 47 11.454 8.384 10.174 1.00 0.00 +ATOM 140 H SLV 47 11.672 9.011 9.424 1.00 0.00 +ATOM 141 H1 SLV 47 12.258 7.796 10.184 1.00 0.00 +ATOM 142 O SLV 48 6.356 4.014 15.661 1.00 0.00 +ATOM 143 H SLV 48 5.515 4.536 15.486 1.00 0.00 +ATOM 144 H1 SLV 48 6.055 3.117 15.336 1.00 0.00 +ATOM 145 O SLV 49 7.207 12.755 0.112 1.00 0.00 +ATOM 146 H SLV 49 6.764 12.670 15.265 1.00 0.00 +ATOM 147 H1 SLV 49 6.972 11.909 0.591 1.00 0.00 +ATOM 148 O SLV 50 1.129 15.238 8.781 1.00 0.00 +ATOM 149 H SLV 50 0.942 15.089 9.746 1.00 0.00 +ATOM 150 H1 SLV 50 0.250 15.066 8.347 1.00 0.00 +ATOM 151 O SLV 51 15.740 3.378 6.516 1.00 0.00 +ATOM 152 H SLV 51 15.671 2.420 6.170 1.00 0.00 +ATOM 153 H1 SLV 51 15.676 3.145 7.484 1.00 0.00 +ATOM 154 O SLV 52 11.536 13.163 9.873 1.00 0.00 +ATOM 155 H SLV 52 12.074 13.549 10.609 1.00 0.00 +ATOM 156 H1 SLV 52 11.047 12.455 10.332 1.00 0.00 +ATOM 157 O SLV 53 9.505 1.342 13.018 1.00 0.00 +ATOM 158 H SLV 53 9.226 2.225 12.845 1.00 0.00 +ATOM 159 H1 SLV 53 10.146 1.160 12.334 1.00 0.00 +ATOM 160 O SLV 54 8.505 5.771 15.466 1.00 0.00 +ATOM 161 H SLV 54 8.830 5.245 14.683 1.00 0.00 +ATOM 162 H1 SLV 54 7.619 5.369 15.638 1.00 0.00 +ATOM 163 O SLV 55 7.346 10.335 1.580 1.00 0.00 +ATOM 164 H SLV 55 7.742 10.433 2.492 1.00 0.00 +ATOM 165 H1 SLV 55 7.652 9.419 1.305 1.00 0.00 +ATOM 166 O SLV 56 6.549 12.228 3.540 1.00 0.00 +ATOM 167 H SLV 56 6.904 11.588 4.230 1.00 0.00 +ATOM 168 H1 SLV 56 6.072 11.646 2.897 1.00 0.00 +ATOM 169 O SLV 57 9.286 3.170 3.872 1.00 0.00 +ATOM 170 H SLV 57 8.505 3.021 3.238 1.00 0.00 +ATOM 171 H1 SLV 57 10.119 3.207 3.317 1.00 0.00 +ATOM 172 O SLV 58 5.996 1.331 14.182 1.00 0.00 +ATOM 173 H SLV 58 6.506 1.576 13.335 1.00 0.00 +ATOM 174 H1 SLV 58 5.097 0.922 14.004 1.00 0.00 +ATOM 175 O SLV 59 8.346 5.225 9.483 1.00 0.00 +ATOM 176 H SLV 59 7.551 5.768 9.625 1.00 0.00 +ATOM 177 H1 SLV 59 9.093 5.831 9.632 1.00 0.00 +ATOM 178 O SLV 60 2.557 7.067 11.165 1.00 0.00 +ATOM 179 H SLV 60 3.307 7.719 11.337 1.00 0.00 +ATOM 180 H1 SLV 60 1.975 7.515 10.493 1.00 0.00 +ATOM 181 O SLV 61 7.848 5.296 5.569 1.00 0.00 +ATOM 182 H SLV 61 6.879 5.395 5.441 1.00 0.00 +ATOM 183 H1 SLV 61 7.987 4.467 5.014 1.00 0.00 +ATOM 184 O SLV 62 2.498 7.943 1.713 1.00 0.00 +ATOM 185 H SLV 62 2.922 8.774 1.346 1.00 0.00 +ATOM 186 H1 SLV 62 1.608 7.876 1.289 1.00 0.00 +ATOM 187 O SLV 63 3.648 0.045 7.851 1.00 0.00 +ATOM 188 H SLV 63 2.864 15.563 8.129 1.00 0.00 +ATOM 189 H1 SLV 63 3.258 0.532 7.057 1.00 0.00 +ATOM 190 O SLV 64 4.475 9.779 0.795 1.00 0.00 +ATOM 191 H SLV 64 4.353 10.759 0.709 1.00 0.00 +ATOM 192 H1 SLV 64 5.369 9.679 1.191 1.00 0.00 +ATOM 193 O SLV 65 14.499 13.730 0.553 1.00 0.00 +ATOM 194 H SLV 65 15.189 14.323 0.915 1.00 0.00 +ATOM 195 H1 SLV 65 13.625 14.170 0.728 1.00 0.00 +ATOM 196 O SLV 66 11.646 3.328 15.011 1.00 0.00 +ATOM 197 H SLV 66 12.285 3.436 14.225 1.00 0.00 +ATOM 198 H1 SLV 66 10.757 3.624 14.576 1.00 0.00 +ATOM 199 O SLV 67 9.427 15.661 9.752 1.00 0.00 +ATOM 200 H SLV 67 10.126 15.408 9.082 1.00 0.00 +ATOM 201 H1 SLV 67 9.359 0.583 9.565 1.00 0.00 +ATOM 202 O SLV 68 4.128 3.656 12.475 1.00 0.00 +ATOM 203 H SLV 68 4.918 4.165 12.097 1.00 0.00 +ATOM 204 H1 SLV 68 3.855 3.022 11.743 1.00 0.00 +ATOM 205 O SLV 69 5.303 11.636 9.941 1.00 0.00 +ATOM 206 H SLV 69 6.282 11.703 10.081 1.00 0.00 +ATOM 207 H1 SLV 69 5.171 11.710 8.955 1.00 0.00 +ATOM 208 O SLV 70 0.951 5.812 14.934 1.00 0.00 +ATOM 209 H SLV 70 0.105 6.158 15.366 1.00 0.00 +ATOM 210 H1 SLV 70 1.711 6.298 15.336 1.00 0.00 +ATOM 211 O SLV 71 1.829 9.483 5.967 1.00 0.00 +ATOM 212 H SLV 71 1.296 10.270 6.237 1.00 0.00 +ATOM 213 H1 SLV 71 1.276 9.115 5.223 1.00 0.00 +ATOM 214 O SLV 72 11.995 13.581 1.690 1.00 0.00 +ATOM 215 H SLV 72 10.993 13.547 1.493 1.00 0.00 +ATOM 216 H1 SLV 72 12.131 12.941 2.413 1.00 0.00 +ATOM 217 O SLV 73 10.964 3.701 1.739 1.00 0.00 +ATOM 218 H SLV 73 10.126 3.311 1.406 1.00 0.00 +ATOM 219 H1 SLV 73 11.682 3.560 1.063 1.00 0.00 +ATOM 220 O SLV 74 15.690 0.050 15.066 1.00 0.00 +ATOM 221 H SLV 74 15.193 0.033 14.205 1.00 0.00 +ATOM 222 H1 SLV 74 0.240 0.844 15.020 1.00 0.00 +ATOM 223 O SLV 75 12.783 3.428 12.348 1.00 0.00 +ATOM 224 H SLV 75 12.889 4.299 11.898 1.00 0.00 +ATOM 225 H1 SLV 75 12.328 2.795 11.682 1.00 0.00 +ATOM 226 O SLV 76 15.156 0.245 11.896 1.00 0.00 +ATOM 227 H SLV 76 15.766 1.049 12.181 1.00 0.00 +ATOM 228 H1 SLV 76 15.779 15.523 11.862 1.00 0.00 +ATOM 229 O SLV 77 2.648 3.072 8.725 1.00 0.00 +ATOM 230 H SLV 77 2.370 4.017 8.940 1.00 0.00 +ATOM 231 H1 SLV 77 3.379 2.972 9.424 1.00 0.00 +ATOM 232 O SLV 78 8.371 10.493 10.970 1.00 0.00 +ATOM 233 H SLV 78 8.868 10.217 11.767 1.00 0.00 +ATOM 234 H1 SLV 78 8.463 11.482 10.919 1.00 0.00 +ATOM 235 O SLV 79 13.063 14.699 5.254 1.00 0.00 +ATOM 236 H SLV 79 14.002 14.786 4.922 1.00 0.00 +ATOM 237 H1 SLV 79 12.681 13.887 4.810 1.00 0.00 +ATOM 238 O SLV 80 4.450 2.166 4.743 1.00 0.00 +ATOM 239 H SLV 80 3.720 1.726 5.297 1.00 0.00 +ATOM 240 H1 SLV 80 3.993 2.967 4.431 1.00 0.00 +ATOM 241 O SLV 81 15.876 11.908 2.528 1.00 0.00 +ATOM 242 H SLV 81 15.440 12.691 2.216 1.00 0.00 +ATOM 243 H1 SLV 81 0.539 11.835 1.907 1.00 0.00 +ATOM 244 O SLV 82 0.123 9.177 15.656 1.00 0.00 +ATOM 245 H SLV 82 15.380 9.044 15.073 1.00 0.00 +ATOM 246 H1 SLV 82 15.807 9.678 0.344 1.00 0.00 +ATOM 247 O SLV 83 14.316 11.854 13.959 1.00 0.00 +ATOM 248 H SLV 83 14.163 10.964 14.320 1.00 0.00 +ATOM 249 H1 SLV 83 14.652 12.396 14.717 1.00 0.00 +ATOM 250 O SLV 84 9.450 4.400 13.222 1.00 0.00 +ATOM 251 H SLV 84 8.589 4.379 12.698 1.00 0.00 +ATOM 252 H1 SLV 84 9.964 5.096 12.720 1.00 0.00 +ATOM 253 O SLV 85 9.062 9.051 7.756 1.00 0.00 +ATOM 254 H SLV 85 8.117 8.705 7.652 1.00 0.00 +ATOM 255 H1 SLV 85 8.973 9.896 8.269 1.00 0.00 +ATOM 256 O SLV 86 14.301 7.319 9.207 1.00 0.00 +ATOM 257 H SLV 86 14.525 6.472 9.704 1.00 0.00 +ATOM 258 H1 SLV 86 14.755 8.027 9.705 1.00 0.00 +ATOM 259 O SLV 87 1.235 5.121 12.195 1.00 0.00 +ATOM 260 H SLV 87 1.326 5.342 13.175 1.00 0.00 +ATOM 261 H1 SLV 87 1.648 5.907 11.754 1.00 0.00 +ATOM 262 O SLV 88 3.945 11.862 4.575 1.00 0.00 +ATOM 263 H SLV 88 4.621 12.439 4.089 1.00 0.00 +ATOM 264 H1 SLV 88 4.201 10.957 4.212 1.00 0.00 +ATOM 265 O SLV 89 1.091 2.556 15.814 1.00 0.00 +ATOM 266 H SLV 89 0.235 2.896 0.151 1.00 0.00 +ATOM 267 H1 SLV 89 1.683 3.355 15.666 1.00 0.00 +ATOM 268 O SLV 90 11.836 0.091 2.540 1.00 0.00 +ATOM 269 H SLV 90 12.058 15.205 2.280 1.00 0.00 +ATOM 270 H1 SLV 90 11.212 0.462 1.815 1.00 0.00 +ATOM 271 O SLV 91 15.310 11.522 11.524 1.00 0.00 +ATOM 272 H SLV 91 15.214 12.403 11.095 1.00 0.00 +ATOM 273 H1 SLV 91 14.874 11.568 12.437 1.00 0.00 +ATOM 274 O SLV 92 1.266 2.913 3.662 1.00 0.00 +ATOM 275 H SLV 92 0.493 3.459 3.913 1.00 0.00 +ATOM 276 H1 SLV 92 0.903 2.031 3.832 1.00 0.00 +ATOM 277 O SLV 93 6.594 7.751 11.778 1.00 0.00 +ATOM 278 H SLV 93 7.218 8.434 12.075 1.00 0.00 +ATOM 279 H1 SLV 93 5.820 8.318 11.504 1.00 0.00 +ATOM 280 O SLV 94 6.762 11.442 13.842 1.00 0.00 +ATOM 281 H SLV 94 6.820 10.462 13.717 1.00 0.00 +ATOM 282 H1 SLV 94 7.678 11.771 13.733 1.00 0.00 +ATOM 283 O SLV 95 7.922 9.888 4.891 1.00 0.00 +ATOM 284 H SLV 95 8.817 10.112 5.258 1.00 0.00 +ATOM 285 H1 SLV 95 7.444 9.450 5.660 1.00 0.00 +ATOM 286 O SLV 96 3.501 8.118 14.065 1.00 0.00 +ATOM 287 H SLV 96 2.676 8.551 13.814 1.00 0.00 +ATOM 288 H1 SLV 96 3.650 8.415 14.974 1.00 0.00 +ATOM 289 O SLV 97 8.651 2.352 9.376 1.00 0.00 +ATOM 290 H SLV 97 7.890 2.021 8.765 1.00 0.00 +ATOM 291 H1 SLV 97 8.658 3.356 9.280 1.00 0.00 +ATOM 292 O SLV 98 14.306 5.895 0.036 1.00 0.00 +ATOM 293 H SLV 98 13.371 6.180 16.002 1.00 0.00 +ATOM 294 H1 SLV 98 14.297 5.029 0.527 1.00 0.00 +ATOM 295 O SLV 99 4.291 9.051 3.854 1.00 0.00 +ATOM 296 H SLV 99 5.207 8.647 3.935 1.00 0.00 +ATOM 297 H1 SLV 99 3.769 8.392 3.333 1.00 0.00 +ATOM 298 O SLV 100 1.012 2.151 12.350 1.00 0.00 +ATOM 299 H SLV 100 0.948 3.204 12.348 1.00 0.00 +ATOM 300 H1 SLV 100 1.994 2.013 12.498 1.00 0.00 +ATOM 301 C URA 101 10.468 10.076 13.832 1.00 0.00 +ATOM 302 O URA 101 9.264 10.004 13.712 1.00 0.00 +ATOM 303 N URA 101 10.929 11.343 13.867 1.00 0.00 +ATOM 304 N1 URA 101 10.979 9.432 14.897 1.00 0.00 +ATOM 305 H URA 101 11.878 11.502 14.227 1.00 0.00 +ATOM 306 H1 URA 101 10.316 12.061 13.532 1.00 0.00 +ATOM 307 H2 URA 101 10.467 8.623 15.193 1.00 0.00 +ATOM 308 H3 URA 101 11.849 9.848 15.261 1.00 0.00 +ATOM 309 C URA 102 2.905 15.712 2.515 1.00 0.00 +ATOM 310 O URA 102 2.470 14.841 1.775 1.00 0.00 +ATOM 311 N URA 102 3.523 0.748 1.982 1.00 0.00 +ATOM 312 N1 URA 102 3.383 15.372 3.820 1.00 0.00 +ATOM 313 H URA 102 3.344 0.906 0.992 1.00 0.00 +ATOM 314 H1 URA 102 4.244 1.256 2.451 1.00 0.00 +ATOM 315 H2 URA 102 3.019 14.498 4.184 1.00 0.00 +ATOM 316 H3 URA 102 4.191 15.823 4.223 1.00 0.00 +ATOM 317 C URA 103 14.288 2.857 2.011 1.00 0.00 +ATOM 318 O URA 103 14.607 3.997 1.875 1.00 0.00 +ATOM 319 N URA 103 13.885 2.483 3.311 1.00 0.00 +ATOM 320 N1 URA 103 13.573 2.180 1.024 1.00 0.00 +ATOM 321 H URA 103 13.406 1.595 3.447 1.00 0.00 +ATOM 322 H1 URA 103 14.105 3.048 4.119 1.00 0.00 +ATOM 323 H2 URA 103 13.187 1.296 1.305 1.00 0.00 +ATOM 324 H3 URA 103 13.418 2.611 0.110 1.00 0.00 +ATOM 325 C URA 104 10.465 12.567 5.861 1.00 0.00 +ATOM 326 O URA 104 10.833 11.458 6.250 1.00 0.00 +ATOM 327 N URA 104 10.369 12.783 4.468 1.00 0.00 +ATOM 328 N1 URA 104 10.289 13.680 6.654 1.00 0.00 +ATOM 329 H URA 104 9.858 13.597 4.207 1.00 0.00 +ATOM 330 H1 URA 104 10.371 11.997 3.820 1.00 0.00 +ATOM 331 H2 URA 104 10.357 14.620 6.293 1.00 0.00 +ATOM 332 H3 URA 104 10.747 13.588 7.559 1.00 0.00 +ATOM 333 C URA 105 11.464 3.897 7.985 1.00 0.00 +ATOM 334 O URA 105 11.972 2.823 8.202 1.00 0.00 +ATOM 335 N URA 105 10.759 4.016 6.811 1.00 0.00 +ATOM 336 N1 URA 105 12.233 5.031 8.337 1.00 0.00 +ATOM 337 H URA 105 10.830 4.916 6.331 1.00 0.00 +ATOM 338 H1 URA 105 10.609 3.159 6.291 1.00 0.00 +ATOM 339 H2 URA 105 13.196 4.964 8.616 1.00 0.00 +ATOM 340 H3 URA 105 11.842 5.957 8.177 1.00 0.00 +ATOM 341 C URA 106 3.357 5.977 6.703 1.00 0.00 +ATOM 342 O URA 106 4.496 5.537 6.920 1.00 0.00 +ATOM 343 N URA 106 2.470 5.346 5.736 1.00 0.00 +ATOM 344 N1 URA 106 2.754 6.728 7.698 1.00 0.00 +ATOM 345 H URA 106 1.504 5.630 5.771 1.00 0.00 +ATOM 346 H1 URA 106 2.867 4.840 4.952 1.00 0.00 +ATOM 347 H2 URA 106 3.332 7.347 8.270 1.00 0.00 +ATOM 348 H3 URA 106 1.779 6.907 7.651 1.00 0.00 +ATOM 349 C URA 107 6.392 13.101 6.837 1.00 0.00 +ATOM 350 O URA 107 6.840 11.995 7.128 1.00 0.00 +ATOM 351 N URA 107 7.225 14.189 6.646 1.00 0.00 +ATOM 352 N1 URA 107 5.081 13.475 7.036 1.00 0.00 +ATOM 353 H URA 107 8.240 14.095 6.696 1.00 0.00 +ATOM 354 H1 URA 107 6.779 14.983 6.239 1.00 0.00 +ATOM 355 H2 URA 107 4.756 14.418 6.866 1.00 0.00 +ATOM 356 H3 URA 107 4.430 12.695 7.062 1.00 0.00 +ATOM 357 C URA 108 3.456 15.039 14.007 1.00 0.00 +ATOM 358 O URA 108 3.595 16.057 13.360 1.00 0.00 +ATOM 359 N URA 108 4.576 14.508 14.503 1.00 0.00 +ATOM 360 N1 URA 108 2.311 14.959 14.736 1.00 0.00 +ATOM 361 H URA 108 5.450 14.856 14.140 1.00 0.00 +ATOM 362 H1 URA 108 4.509 13.777 15.204 1.00 0.00 +ATOM 363 H2 URA 108 2.176 14.311 15.520 1.00 0.00 +ATOM 364 H3 URA 108 1.949 15.879 14.934 1.00 0.00 +ATOM 365 C URA 109 12.201 9.502 3.320 1.00 0.00 +ATOM 366 O URA 109 11.671 10.307 2.555 1.00 0.00 +ATOM 367 N URA 109 12.741 9.919 4.528 1.00 0.00 +ATOM 368 N1 URA 109 12.961 8.401 2.801 1.00 0.00 +ATOM 369 H URA 109 13.246 9.331 5.182 1.00 0.00 +ATOM 370 H1 URA 109 12.566 10.887 4.742 1.00 0.00 +ATOM 371 H2 URA 109 12.660 7.985 1.933 1.00 0.00 +ATOM 372 H3 URA 109 13.513 7.809 3.396 1.00 0.00 +ATOM 373 C URA 110 13.842 8.213 13.089 1.00 0.00 +ATOM 374 O URA 110 13.912 9.002 14.069 1.00 0.00 +ATOM 375 N URA 110 12.922 7.192 13.105 1.00 0.00 +ATOM 376 N1 URA 110 15.007 7.975 12.379 1.00 0.00 +ATOM 377 H URA 110 12.018 7.241 13.599 1.00 0.00 +ATOM 378 H1 URA 110 13.226 6.327 12.749 1.00 0.00 +ATOM 379 H2 URA 110 15.737 8.672 12.281 1.00 0.00 +ATOM 380 H3 URA 110 15.237 7.075 11.925 1.00 0.00 +ATOM 381 C URA 111 2.349 11.221 12.246 1.00 0.00 +ATOM 382 O URA 111 1.997 10.158 11.840 1.00 0.00 +ATOM 383 N URA 111 3.722 11.411 12.576 1.00 0.00 +ATOM 384 N1 URA 111 1.520 11.937 13.064 1.00 0.00 +ATOM 385 H URA 111 4.036 12.248 13.049 1.00 0.00 +ATOM 386 H1 URA 111 4.338 10.726 12.151 1.00 0.00 +ATOM 387 H2 URA 111 0.516 11.883 12.867 1.00 0.00 +ATOM 388 H3 URA 111 1.810 12.402 13.879 1.00 0.00 +ATOM 389 C URA 112 11.570 6.785 5.502 1.00 0.00 +ATOM 390 O URA 112 12.564 7.290 5.971 1.00 0.00 +ATOM 391 N URA 112 10.304 7.094 5.953 1.00 0.00 +ATOM 392 N1 URA 112 11.778 5.891 4.417 1.00 0.00 +ATOM 393 H URA 112 10.183 7.852 6.622 1.00 0.00 +ATOM 394 H1 URA 112 9.496 6.552 5.674 1.00 0.00 +ATOM 395 H2 URA 112 10.930 5.657 3.946 1.00 0.00 +ATOM 396 H3 URA 112 12.742 5.707 4.099 1.00 0.00 +ATOM 397 C URA 113 15.853 11.780 7.869 1.00 0.00 +ATOM 398 O URA 113 0.907 11.253 8.014 1.00 0.00 +ATOM 399 N URA 113 14.761 11.342 8.496 1.00 0.00 +ATOM 400 N1 URA 113 15.577 12.568 6.725 1.00 0.00 +ATOM 401 H URA 113 14.835 10.804 9.369 1.00 0.00 +ATOM 402 H1 URA 113 13.887 11.368 8.014 1.00 0.00 +ATOM 403 H2 URA 113 14.599 12.599 6.432 1.00 0.00 +ATOM 404 H3 URA 113 0.155 12.487 5.939 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 0.50000 step= 1000 +REMARK THIS IS A SIMULATION BOX +CRYST1 16.065 16.065 16.065 90.00 90.00 90.00 P 1 1 +MODEL 3 +ATOM 1 O SLV 1 3.668 1.345 10.558 1.00 0.00 +ATOM 2 H SLV 1 4.239 0.858 11.149 1.00 0.00 +ATOM 3 H1 SLV 1 2.873 1.415 11.091 1.00 0.00 +ATOM 4 O SLV 2 7.874 0.683 15.479 1.00 0.00 +ATOM 5 H SLV 2 7.474 0.191 0.150 1.00 0.00 +ATOM 6 H1 SLV 2 7.108 1.192 15.033 1.00 0.00 +ATOM 7 O SLV 3 4.213 5.285 15.407 1.00 0.00 +ATOM 8 H SLV 3 3.926 6.262 15.187 1.00 0.00 +ATOM 9 H1 SLV 3 4.206 4.757 14.529 1.00 0.00 +ATOM 10 O SLV 4 13.348 13.960 12.914 1.00 0.00 +ATOM 11 H SLV 4 13.844 13.182 13.330 1.00 0.00 +ATOM 12 H1 SLV 4 14.087 14.549 12.642 1.00 0.00 +ATOM 13 O SLV 5 3.208 10.985 8.164 1.00 0.00 +ATOM 14 H SLV 5 2.320 11.228 8.462 1.00 0.00 +ATOM 15 H1 SLV 5 3.551 11.697 7.587 1.00 0.00 +ATOM 16 O SLV 6 5.329 5.269 11.020 1.00 0.00 +ATOM 17 H SLV 6 5.296 5.247 10.038 1.00 0.00 +ATOM 18 H1 SLV 6 5.926 5.998 11.322 1.00 0.00 +ATOM 19 O SLV 7 9.420 13.773 1.421 1.00 0.00 +ATOM 20 H SLV 7 9.053 13.010 0.934 1.00 0.00 +ATOM 21 H1 SLV 7 8.628 14.105 1.933 1.00 0.00 +ATOM 22 O SLV 8 14.811 8.125 7.111 1.00 0.00 +ATOM 23 H SLV 8 14.723 8.504 8.027 1.00 0.00 +ATOM 24 H1 SLV 8 14.313 8.777 6.575 1.00 0.00 +ATOM 25 O SLV 9 10.400 1.147 0.364 1.00 0.00 +ATOM 26 H SLV 9 10.988 1.779 15.950 1.00 0.00 +ATOM 27 H1 SLV 9 9.545 1.231 15.906 1.00 0.00 +ATOM 28 O SLV 10 0.588 15.477 4.638 1.00 0.00 +ATOM 29 H SLV 10 1.249 15.271 3.940 1.00 0.00 +ATOM 30 H1 SLV 10 1.029 15.089 5.437 1.00 0.00 +ATOM 31 O SLV 11 4.330 7.088 2.238 1.00 0.00 +ATOM 32 H SLV 11 4.097 6.137 2.086 1.00 0.00 +ATOM 33 H1 SLV 11 3.456 7.454 2.509 1.00 0.00 +ATOM 34 O SLV 12 11.129 0.207 7.240 1.00 0.00 +ATOM 35 H SLV 12 11.346 1.056 7.664 1.00 0.00 +ATOM 36 H1 SLV 12 11.126 0.468 6.279 1.00 0.00 +ATOM 37 O SLV 13 5.334 4.925 8.261 1.00 0.00 +ATOM 38 H SLV 13 4.717 5.044 7.520 1.00 0.00 +ATOM 39 H1 SLV 13 6.245 5.097 7.885 1.00 0.00 +ATOM 40 O SLV 14 11.372 6.127 0.494 1.00 0.00 +ATOM 41 H SLV 14 11.552 5.271 0.920 1.00 0.00 +ATOM 42 H1 SLV 14 10.799 5.940 15.775 1.00 0.00 +ATOM 43 O SLV 15 15.036 9.595 3.969 1.00 0.00 +ATOM 44 H SLV 15 15.365 10.047 3.112 1.00 0.00 +ATOM 45 H1 SLV 15 15.177 8.655 3.811 1.00 0.00 +ATOM 46 O SLV 16 7.086 4.509 2.294 1.00 0.00 +ATOM 47 H SLV 16 6.164 4.827 2.214 1.00 0.00 +ATOM 48 H1 SLV 16 7.203 4.128 1.400 1.00 0.00 +ATOM 49 O SLV 17 11.830 9.650 8.146 1.00 0.00 +ATOM 50 H SLV 17 11.312 10.181 7.503 1.00 0.00 +ATOM 51 H1 SLV 17 11.876 8.786 7.659 1.00 0.00 +ATOM 52 O SLV 18 4.130 4.118 2.231 1.00 0.00 +ATOM 53 H SLV 18 3.800 4.411 1.342 1.00 0.00 +ATOM 54 H1 SLV 18 3.292 3.771 2.661 1.00 0.00 +ATOM 55 O SLV 19 13.863 10.632 0.646 1.00 0.00 +ATOM 56 H SLV 19 13.025 10.544 1.119 1.00 0.00 +ATOM 57 H1 SLV 19 14.572 11.087 1.205 1.00 0.00 +ATOM 58 O SLV 20 4.688 8.524 10.938 1.00 0.00 +ATOM 59 H SLV 20 5.044 9.354 10.486 1.00 0.00 +ATOM 60 H1 SLV 20 3.865 8.837 11.424 1.00 0.00 +ATOM 61 O SLV 21 5.992 7.879 6.131 1.00 0.00 +ATOM 62 H SLV 21 6.518 7.489 5.386 1.00 0.00 +ATOM 63 H1 SLV 21 5.205 7.310 6.094 1.00 0.00 +ATOM 64 O SLV 22 12.829 1.184 11.028 1.00 0.00 +ATOM 65 H SLV 22 13.600 0.746 11.468 1.00 0.00 +ATOM 66 H1 SLV 22 13.070 1.444 10.105 1.00 0.00 +ATOM 67 O SLV 23 5.856 1.688 8.286 1.00 0.00 +ATOM 68 H SLV 23 5.173 1.092 7.856 1.00 0.00 +ATOM 69 H1 SLV 23 5.330 2.423 8.648 1.00 0.00 +ATOM 70 O SLV 24 4.477 12.709 1.728 1.00 0.00 +ATOM 71 H SLV 24 4.490 12.270 2.564 1.00 0.00 +ATOM 72 H1 SLV 24 4.010 13.534 1.820 1.00 0.00 +ATOM 73 O SLV 25 15.191 5.633 5.154 1.00 0.00 +ATOM 74 H SLV 25 15.183 6.394 5.762 1.00 0.00 +ATOM 75 H1 SLV 25 14.952 4.830 5.752 1.00 0.00 +ATOM 76 O SLV 26 6.897 1.244 4.593 1.00 0.00 +ATOM 77 H SLV 26 6.252 1.880 4.961 1.00 0.00 +ATOM 78 H1 SLV 26 7.271 1.668 3.808 1.00 0.00 +ATOM 79 O SLV 27 9.180 6.013 10.274 1.00 0.00 +ATOM 80 H SLV 27 8.381 6.429 10.666 1.00 0.00 +ATOM 81 H1 SLV 27 9.972 6.412 10.651 1.00 0.00 +ATOM 82 O SLV 28 14.486 0.681 6.291 1.00 0.00 +ATOM 83 H SLV 28 14.780 0.251 5.455 1.00 0.00 +ATOM 84 H1 SLV 28 14.231 16.015 6.874 1.00 0.00 +ATOM 85 O SLV 29 2.218 14.361 6.541 1.00 0.00 +ATOM 86 H SLV 29 2.787 15.088 6.872 1.00 0.00 +ATOM 87 H1 SLV 29 2.887 13.739 6.173 1.00 0.00 +ATOM 88 O SLV 30 15.725 1.802 9.275 1.00 0.00 +ATOM 89 H SLV 30 0.281 1.369 8.644 1.00 0.00 +ATOM 90 H1 SLV 30 15.073 1.087 9.275 1.00 0.00 +ATOM 91 O SLV 31 9.147 7.304 1.691 1.00 0.00 +ATOM 92 H SLV 31 9.476 7.895 0.988 1.00 0.00 +ATOM 93 H1 SLV 31 9.884 6.699 1.819 1.00 0.00 +ATOM 94 O SLV 32 1.793 2.031 6.005 1.00 0.00 +ATOM 95 H SLV 32 1.599 2.540 6.818 1.00 0.00 +ATOM 96 H1 SLV 32 1.050 1.402 5.960 1.00 0.00 +ATOM 97 O SLV 33 13.616 15.206 8.546 1.00 0.00 +ATOM 98 H SLV 33 12.809 15.345 7.975 1.00 0.00 +ATOM 99 H1 SLV 33 13.261 14.490 9.112 1.00 0.00 +ATOM 100 O SLV 34 7.175 2.552 11.322 1.00 0.00 +ATOM 101 H SLV 34 6.582 3.276 10.953 1.00 0.00 +ATOM 102 H1 SLV 34 7.480 2.116 10.457 1.00 0.00 +ATOM 103 O SLV 35 6.624 7.055 3.751 1.00 0.00 +ATOM 104 H SLV 35 5.806 6.869 3.244 1.00 0.00 +ATOM 105 H1 SLV 35 7.392 6.977 3.141 1.00 0.00 +ATOM 106 O SLV 36 9.464 12.917 11.112 1.00 0.00 +ATOM 107 H SLV 36 9.198 13.376 10.309 1.00 0.00 +ATOM 108 H1 SLV 36 9.069 13.530 11.760 1.00 0.00 +ATOM 109 O SLV 37 6.004 15.544 11.166 1.00 0.00 +ATOM 110 H SLV 37 6.238 0.399 10.883 1.00 0.00 +ATOM 111 H1 SLV 37 6.762 15.299 11.803 1.00 0.00 +ATOM 112 O SLV 38 2.784 11.069 0.289 1.00 0.00 +ATOM 113 H SLV 38 3.531 11.669 0.293 1.00 0.00 +ATOM 114 H1 SLV 38 3.323 10.291 0.437 1.00 0.00 +ATOM 115 O SLV 39 10.545 1.097 4.814 1.00 0.00 +ATOM 116 H SLV 39 10.867 0.917 3.884 1.00 0.00 +ATOM 117 H1 SLV 39 9.598 1.367 4.580 1.00 0.00 +ATOM 118 O SLV 40 15.013 6.957 2.862 1.00 0.00 +ATOM 119 H SLV 40 14.968 6.249 3.580 1.00 0.00 +ATOM 120 H1 SLV 40 14.621 6.602 2.025 1.00 0.00 +ATOM 121 O SLV 41 0.929 14.335 11.597 1.00 0.00 +ATOM 122 H SLV 41 1.529 14.049 10.900 1.00 0.00 +ATOM 123 H1 SLV 41 1.489 14.811 12.241 1.00 0.00 +ATOM 124 O SLV 42 7.882 15.057 3.475 1.00 0.00 +ATOM 125 H SLV 42 7.119 14.467 3.579 1.00 0.00 +ATOM 126 H1 SLV 42 7.547 15.848 3.999 1.00 0.00 +ATOM 127 O SLV 43 0.674 8.806 9.123 1.00 0.00 +ATOM 128 H SLV 43 15.952 8.789 9.708 1.00 0.00 +ATOM 129 H1 SLV 43 0.580 9.711 8.701 1.00 0.00 +ATOM 130 O SLV 44 7.952 14.909 13.208 1.00 0.00 +ATOM 131 H SLV 44 7.804 15.540 13.962 1.00 0.00 +ATOM 132 H1 SLV 44 8.897 15.131 12.993 1.00 0.00 +ATOM 133 O SLV 45 15.010 4.130 10.492 1.00 0.00 +ATOM 134 H SLV 45 15.881 4.492 10.797 1.00 0.00 +ATOM 135 H1 SLV 45 15.356 3.221 10.177 1.00 0.00 +ATOM 136 O SLV 46 3.755 14.262 10.200 1.00 0.00 +ATOM 137 H SLV 46 4.121 13.426 9.889 1.00 0.00 +ATOM 138 H1 SLV 46 4.580 14.766 10.466 1.00 0.00 +ATOM 139 O SLV 47 11.168 8.045 10.616 1.00 0.00 +ATOM 140 H SLV 47 10.259 8.267 10.805 1.00 0.00 +ATOM 141 H1 SLV 47 11.465 8.711 9.966 1.00 0.00 +ATOM 142 O SLV 48 6.847 4.781 15.582 1.00 0.00 +ATOM 143 H SLV 48 5.976 5.282 15.491 1.00 0.00 +ATOM 144 H1 SLV 48 6.683 3.895 15.176 1.00 0.00 +ATOM 145 O SLV 49 8.034 11.586 0.049 1.00 0.00 +ATOM 146 H SLV 49 7.144 11.704 15.685 1.00 0.00 +ATOM 147 H1 SLV 49 7.933 10.976 0.785 1.00 0.00 +ATOM 148 O SLV 50 0.671 15.400 8.333 1.00 0.00 +ATOM 149 H SLV 50 15.950 14.804 8.369 1.00 0.00 +ATOM 150 H1 SLV 50 1.364 15.028 7.697 1.00 0.00 +ATOM 151 O SLV 51 14.511 3.390 6.673 1.00 0.00 +ATOM 152 H SLV 51 14.722 2.418 6.548 1.00 0.00 +ATOM 153 H1 SLV 51 13.892 3.375 7.423 1.00 0.00 +ATOM 154 O SLV 52 12.072 13.332 10.245 1.00 0.00 +ATOM 155 H SLV 52 12.637 13.592 11.018 1.00 0.00 +ATOM 156 H1 SLV 52 11.160 13.356 10.632 1.00 0.00 +ATOM 157 O SLV 53 10.659 16.035 12.493 1.00 0.00 +ATOM 158 H SLV 53 11.112 0.415 11.780 1.00 0.00 +ATOM 159 H1 SLV 53 11.379 15.684 13.015 1.00 0.00 +ATOM 160 O SLV 54 9.295 5.846 14.790 1.00 0.00 +ATOM 161 H SLV 54 9.423 5.225 14.028 1.00 0.00 +ATOM 162 H1 SLV 54 8.377 5.568 14.974 1.00 0.00 +ATOM 163 O SLV 55 7.569 9.798 1.909 1.00 0.00 +ATOM 164 H SLV 55 7.580 10.308 2.717 1.00 0.00 +ATOM 165 H1 SLV 55 8.244 9.144 2.118 1.00 0.00 +ATOM 166 O SLV 56 6.490 12.232 3.986 1.00 0.00 +ATOM 167 H SLV 56 7.003 11.806 4.728 1.00 0.00 +ATOM 168 H1 SLV 56 5.883 11.495 3.730 1.00 0.00 +ATOM 169 O SLV 57 8.970 2.647 2.942 1.00 0.00 +ATOM 170 H SLV 57 8.332 3.298 2.583 1.00 0.00 +ATOM 171 H1 SLV 57 9.779 2.751 2.444 1.00 0.00 +ATOM 172 O SLV 58 5.916 2.122 14.361 1.00 0.00 +ATOM 173 H SLV 58 6.215 2.056 13.364 1.00 0.00 +ATOM 174 H1 SLV 58 5.091 2.692 14.213 1.00 0.00 +ATOM 175 O SLV 59 8.067 5.223 7.221 1.00 0.00 +ATOM 176 H SLV 59 8.547 4.974 6.381 1.00 0.00 +ATOM 177 H1 SLV 59 8.486 6.055 7.540 1.00 0.00 +ATOM 178 O SLV 60 1.940 6.786 10.830 1.00 0.00 +ATOM 179 H SLV 60 2.724 7.366 10.917 1.00 0.00 +ATOM 180 H1 SLV 60 1.429 7.262 10.127 1.00 0.00 +ATOM 181 O SLV 61 8.552 4.967 4.567 1.00 0.00 +ATOM 182 H SLV 61 7.943 4.946 3.744 1.00 0.00 +ATOM 183 H1 SLV 61 8.840 4.039 4.732 1.00 0.00 +ATOM 184 O SLV 62 1.372 8.076 2.165 1.00 0.00 +ATOM 185 H SLV 62 1.369 8.346 1.214 1.00 0.00 +ATOM 186 H1 SLV 62 0.456 7.955 2.454 1.00 0.00 +ATOM 187 O SLV 63 3.503 0.411 8.023 1.00 0.00 +ATOM 188 H SLV 63 3.472 0.409 9.024 1.00 0.00 +ATOM 189 H1 SLV 63 2.784 1.007 7.723 1.00 0.00 +ATOM 190 O SLV 64 4.966 9.130 0.408 1.00 0.00 +ATOM 191 H SLV 64 5.934 9.210 0.573 1.00 0.00 +ATOM 192 H1 SLV 64 4.691 8.523 1.137 1.00 0.00 +ATOM 193 O SLV 65 15.470 14.480 1.286 1.00 0.00 +ATOM 194 H SLV 65 15.147 14.945 0.480 1.00 0.00 +ATOM 195 H1 SLV 65 14.844 14.768 1.997 1.00 0.00 +ATOM 196 O SLV 66 11.171 3.421 14.585 1.00 0.00 +ATOM 197 H SLV 66 11.806 3.718 13.927 1.00 0.00 +ATOM 198 H1 SLV 66 10.404 3.959 14.293 1.00 0.00 +ATOM 199 O SLV 67 8.833 15.072 8.927 1.00 0.00 +ATOM 200 H SLV 67 9.669 15.188 8.430 1.00 0.00 +ATOM 201 H1 SLV 67 8.591 15.968 9.231 1.00 0.00 +ATOM 202 O SLV 68 4.018 3.872 13.137 1.00 0.00 +ATOM 203 H SLV 68 4.341 4.241 12.261 1.00 0.00 +ATOM 204 H1 SLV 68 3.074 4.143 13.118 1.00 0.00 +ATOM 205 O SLV 69 5.393 11.015 9.790 1.00 0.00 +ATOM 206 H SLV 69 6.179 11.369 9.286 1.00 0.00 +ATOM 207 H1 SLV 69 4.699 10.839 9.094 1.00 0.00 +ATOM 208 O SLV 70 1.210 5.589 15.319 1.00 0.00 +ATOM 209 H SLV 70 0.659 5.709 0.051 1.00 0.00 +ATOM 210 H1 SLV 70 1.886 6.237 15.560 1.00 0.00 +ATOM 211 O SLV 71 1.983 10.368 5.324 1.00 0.00 +ATOM 212 H SLV 71 1.759 10.525 6.255 1.00 0.00 +ATOM 213 H1 SLV 71 1.206 9.895 4.990 1.00 0.00 +ATOM 214 O SLV 72 12.200 12.818 2.165 1.00 0.00 +ATOM 215 H SLV 72 11.266 12.847 1.845 1.00 0.00 +ATOM 216 H1 SLV 72 12.247 11.959 2.614 1.00 0.00 +ATOM 217 O SLV 73 11.080 3.660 1.462 1.00 0.00 +ATOM 218 H SLV 73 10.467 3.346 0.782 1.00 0.00 +ATOM 219 H1 SLV 73 11.957 3.330 1.119 1.00 0.00 +ATOM 220 O SLV 74 14.741 0.401 15.172 1.00 0.00 +ATOM 221 H SLV 74 14.803 0.265 14.200 1.00 0.00 +ATOM 222 H1 SLV 74 15.274 1.226 15.277 1.00 0.00 +ATOM 223 O SLV 75 12.819 3.842 12.371 1.00 0.00 +ATOM 224 H SLV 75 13.384 4.046 11.607 1.00 0.00 +ATOM 225 H1 SLV 75 12.651 2.904 12.167 1.00 0.00 +ATOM 226 O SLV 76 15.133 0.188 12.192 1.00 0.00 +ATOM 227 H SLV 76 15.641 1.027 12.072 1.00 0.00 +ATOM 228 H1 SLV 76 15.762 15.697 11.741 1.00 0.00 +ATOM 229 O SLV 77 2.291 3.473 9.353 1.00 0.00 +ATOM 230 H SLV 77 2.763 4.362 9.528 1.00 0.00 +ATOM 231 H1 SLV 77 2.743 2.746 9.880 1.00 0.00 +ATOM 232 O SLV 78 8.878 10.030 10.910 1.00 0.00 +ATOM 233 H SLV 78 9.112 10.053 11.884 1.00 0.00 +ATOM 234 H1 SLV 78 8.963 10.997 10.760 1.00 0.00 +ATOM 235 O SLV 79 13.356 14.326 4.331 1.00 0.00 +ATOM 236 H SLV 79 12.751 15.023 3.996 1.00 0.00 +ATOM 237 H1 SLV 79 13.536 13.668 3.621 1.00 0.00 +ATOM 238 O SLV 80 4.566 2.595 5.344 1.00 0.00 +ATOM 239 H SLV 80 3.729 2.168 5.434 1.00 0.00 +ATOM 240 H1 SLV 80 4.338 3.504 5.362 1.00 0.00 +ATOM 241 O SLV 81 0.158 11.613 1.907 1.00 0.00 +ATOM 242 H SLV 81 0.209 12.625 1.887 1.00 0.00 +ATOM 243 H1 SLV 81 0.945 11.353 1.331 1.00 0.00 +ATOM 244 O SLV 82 1.157 8.877 15.713 1.00 0.00 +ATOM 245 H SLV 82 0.401 9.005 15.088 1.00 0.00 +ATOM 246 H1 SLV 82 1.789 9.494 15.334 1.00 0.00 +ATOM 247 O SLV 83 14.531 11.812 14.097 1.00 0.00 +ATOM 248 H SLV 83 14.440 10.908 13.746 1.00 0.00 +ATOM 249 H1 SLV 83 14.215 11.666 15.029 1.00 0.00 +ATOM 250 O SLV 84 9.131 4.191 12.560 1.00 0.00 +ATOM 251 H SLV 84 8.593 3.393 12.314 1.00 0.00 +ATOM 252 H1 SLV 84 9.638 4.357 11.770 1.00 0.00 +ATOM 253 O SLV 85 8.370 8.605 8.186 1.00 0.00 +ATOM 254 H SLV 85 7.467 8.319 7.972 1.00 0.00 +ATOM 255 H1 SLV 85 8.263 9.182 8.960 1.00 0.00 +ATOM 256 O SLV 86 14.469 6.791 9.842 1.00 0.00 +ATOM 257 H SLV 86 14.442 5.905 10.250 1.00 0.00 +ATOM 258 H1 SLV 86 14.517 6.684 8.899 1.00 0.00 +ATOM 259 O SLV 87 1.081 4.668 12.477 1.00 0.00 +ATOM 260 H SLV 87 1.020 5.022 13.402 1.00 0.00 +ATOM 261 H1 SLV 87 1.209 5.433 11.884 1.00 0.00 +ATOM 262 O SLV 88 3.941 12.687 5.266 1.00 0.00 +ATOM 263 H SLV 88 4.726 12.571 4.616 1.00 0.00 +ATOM 264 H1 SLV 88 3.288 11.936 5.159 1.00 0.00 +ATOM 265 O SLV 89 0.788 3.117 15.902 1.00 0.00 +ATOM 266 H SLV 89 0.613 3.053 0.801 1.00 0.00 +ATOM 267 H1 SLV 89 0.966 4.058 15.655 1.00 0.00 +ATOM 268 O SLV 90 11.136 15.750 2.605 1.00 0.00 +ATOM 269 H SLV 90 10.946 14.826 2.329 1.00 0.00 +ATOM 270 H1 SLV 90 10.867 0.176 1.771 1.00 0.00 +ATOM 271 O SLV 91 14.516 10.502 10.851 1.00 0.00 +ATOM 272 H SLV 91 14.492 9.720 11.475 1.00 0.00 +ATOM 273 H1 SLV 91 13.622 10.493 10.366 1.00 0.00 +ATOM 274 O SLV 92 1.230 3.825 3.527 1.00 0.00 +ATOM 275 H SLV 92 0.417 4.252 3.903 1.00 0.00 +ATOM 276 H1 SLV 92 1.432 3.068 4.107 1.00 0.00 +ATOM 277 O SLV 93 7.227 7.614 11.285 1.00 0.00 +ATOM 278 H SLV 93 7.881 8.342 11.332 1.00 0.00 +ATOM 279 H1 SLV 93 6.330 8.092 11.182 1.00 0.00 +ATOM 280 O SLV 94 6.768 10.242 13.569 1.00 0.00 +ATOM 281 H SLV 94 7.665 10.690 13.746 1.00 0.00 +ATOM 282 H1 SLV 94 6.954 9.270 13.762 1.00 0.00 +ATOM 283 O SLV 95 8.021 9.860 4.705 1.00 0.00 +ATOM 284 H SLV 95 8.678 10.295 5.259 1.00 0.00 +ATOM 285 H1 SLV 95 7.409 9.477 5.354 1.00 0.00 +ATOM 286 O SLV 96 3.821 7.857 14.294 1.00 0.00 +ATOM 287 H SLV 96 3.933 8.281 13.437 1.00 0.00 +ATOM 288 H1 SLV 96 4.295 8.436 14.961 1.00 0.00 +ATOM 289 O SLV 97 8.382 1.855 8.977 1.00 0.00 +ATOM 290 H SLV 97 7.480 1.894 8.535 1.00 0.00 +ATOM 291 H1 SLV 97 8.798 2.660 8.640 1.00 0.00 +ATOM 292 O SLV 98 14.318 6.713 0.257 1.00 0.00 +ATOM 293 H SLV 98 14.350 7.547 15.827 1.00 0.00 +ATOM 294 H1 SLV 98 13.365 6.498 0.166 1.00 0.00 +ATOM 295 O SLV 99 4.374 10.137 3.901 1.00 0.00 +ATOM 296 H SLV 99 4.393 9.240 4.248 1.00 0.00 +ATOM 297 H1 SLV 99 3.497 10.413 4.187 1.00 0.00 +ATOM 298 O SLV 100 1.090 1.867 12.547 1.00 0.00 +ATOM 299 H SLV 100 0.787 2.797 12.362 1.00 0.00 +ATOM 300 H1 SLV 100 1.986 2.073 12.758 1.00 0.00 +ATOM 301 C URA 101 10.623 10.725 13.805 1.00 0.00 +ATOM 302 O URA 101 9.768 9.923 13.425 1.00 0.00 +ATOM 303 N URA 101 11.582 11.289 12.948 1.00 0.00 +ATOM 304 N1 URA 101 10.846 10.957 15.150 1.00 0.00 +ATOM 305 H URA 101 12.126 12.117 13.197 1.00 0.00 +ATOM 306 H1 URA 101 11.800 10.837 12.070 1.00 0.00 +ATOM 307 H2 URA 101 10.380 10.466 15.919 1.00 0.00 +ATOM 308 H3 URA 101 11.622 11.520 15.454 1.00 0.00 +ATOM 309 C URA 102 3.692 15.843 2.452 1.00 0.00 +ATOM 310 O URA 102 2.966 14.878 2.313 1.00 0.00 +ATOM 311 N URA 102 3.113 0.948 2.030 1.00 0.00 +ATOM 312 N1 URA 102 4.593 15.892 3.410 1.00 0.00 +ATOM 313 H URA 102 2.182 0.870 1.645 1.00 0.00 +ATOM 314 H1 URA 102 3.430 1.815 2.466 1.00 0.00 +ATOM 315 H2 URA 102 4.785 15.051 3.958 1.00 0.00 +ATOM 316 H3 URA 102 4.867 0.715 3.781 1.00 0.00 +ATOM 317 C URA 103 14.222 2.533 2.644 1.00 0.00 +ATOM 318 O URA 103 14.366 3.419 1.776 1.00 0.00 +ATOM 319 N URA 103 13.350 2.745 3.721 1.00 0.00 +ATOM 320 N1 URA 103 14.098 1.227 2.119 1.00 0.00 +ATOM 321 H URA 103 12.992 1.947 4.232 1.00 0.00 +ATOM 322 H1 URA 103 13.221 3.685 4.071 1.00 0.00 +ATOM 323 H2 URA 103 13.378 0.561 2.416 1.00 0.00 +ATOM 324 H3 URA 103 14.307 1.083 1.149 1.00 0.00 +ATOM 325 C URA 104 10.187 12.428 5.667 1.00 0.00 +ATOM 326 O URA 104 9.997 11.309 6.161 1.00 0.00 +ATOM 327 N URA 104 9.725 12.807 4.407 1.00 0.00 +ATOM 328 N1 URA 104 11.007 13.348 6.353 1.00 0.00 +ATOM 329 H URA 104 9.619 13.775 4.136 1.00 0.00 +ATOM 330 H1 URA 104 9.113 12.169 3.894 1.00 0.00 +ATOM 331 H2 URA 104 11.435 14.043 5.765 1.00 0.00 +ATOM 332 H3 URA 104 11.372 13.079 7.276 1.00 0.00 +ATOM 333 C URA 105 11.795 3.430 7.858 1.00 0.00 +ATOM 334 O URA 105 12.382 2.619 8.572 1.00 0.00 +ATOM 335 N URA 105 11.398 3.186 6.569 1.00 0.00 +ATOM 336 N1 URA 105 11.931 4.805 8.097 1.00 0.00 +ATOM 337 H URA 105 11.211 3.989 5.970 1.00 0.00 +ATOM 338 H1 URA 105 11.105 2.285 6.220 1.00 0.00 +ATOM 339 H2 URA 105 12.443 5.109 8.916 1.00 0.00 +ATOM 340 H3 URA 105 11.597 5.487 7.416 1.00 0.00 +ATOM 341 C URA 106 2.948 6.411 6.880 1.00 0.00 +ATOM 342 O URA 106 3.697 5.766 6.189 1.00 0.00 +ATOM 343 N URA 106 1.686 6.814 6.499 1.00 0.00 +ATOM 344 N1 URA 106 3.546 7.332 7.675 1.00 0.00 +ATOM 345 H URA 106 1.231 7.563 7.016 1.00 0.00 +ATOM 346 H1 URA 106 1.106 6.354 5.796 1.00 0.00 +ATOM 347 H2 URA 106 4.514 7.184 7.850 1.00 0.00 +ATOM 348 H3 URA 106 3.053 8.106 8.155 1.00 0.00 +ATOM 349 C URA 107 6.523 13.220 7.080 1.00 0.00 +ATOM 350 O URA 107 6.505 12.005 7.054 1.00 0.00 +ATOM 351 N URA 107 7.619 13.907 6.602 1.00 0.00 +ATOM 352 N1 URA 107 5.629 13.959 7.747 1.00 0.00 +ATOM 353 H URA 107 8.399 13.348 6.305 1.00 0.00 +ATOM 354 H1 URA 107 7.743 14.910 6.718 1.00 0.00 +ATOM 355 H2 URA 107 6.042 14.780 8.174 1.00 0.00 +ATOM 356 H3 URA 107 4.711 13.630 8.003 1.00 0.00 +ATOM 357 C URA 108 3.488 14.856 14.507 1.00 0.00 +ATOM 358 O URA 108 3.500 15.687 13.646 1.00 0.00 +ATOM 359 N URA 108 4.660 14.522 15.113 1.00 0.00 +ATOM 360 N1 URA 108 2.304 14.674 15.264 1.00 0.00 +ATOM 361 H URA 108 5.524 14.793 14.617 1.00 0.00 +ATOM 362 H1 URA 108 4.667 14.124 16.021 1.00 0.00 +ATOM 363 H2 URA 108 2.345 13.954 15.967 1.00 0.00 +ATOM 364 H3 URA 108 1.393 15.034 14.982 1.00 0.00 +ATOM 365 C URA 109 11.567 9.479 2.879 1.00 0.00 +ATOM 366 O URA 109 10.661 9.785 2.167 1.00 0.00 +ATOM 367 N URA 109 12.061 10.437 3.699 1.00 0.00 +ATOM 368 N1 URA 109 12.380 8.530 2.453 1.00 0.00 +ATOM 369 H URA 109 12.779 10.186 4.373 1.00 0.00 +ATOM 370 H1 URA 109 11.491 11.251 3.859 1.00 0.00 +ATOM 371 H2 URA 109 12.076 7.860 1.742 1.00 0.00 +ATOM 372 H3 URA 109 13.045 8.319 3.174 1.00 0.00 +ATOM 373 C URA 110 14.583 7.944 13.504 1.00 0.00 +ATOM 374 O URA 110 14.871 9.029 13.935 1.00 0.00 +ATOM 375 N URA 110 13.275 7.771 12.964 1.00 0.00 +ATOM 376 N1 URA 110 15.605 7.265 12.843 1.00 0.00 +ATOM 377 H URA 110 12.599 8.395 13.353 1.00 0.00 +ATOM 378 H1 URA 110 13.034 7.126 12.192 1.00 0.00 +ATOM 379 H2 URA 110 0.414 7.807 12.772 1.00 0.00 +ATOM 380 H3 URA 110 15.393 6.407 12.397 1.00 0.00 +ATOM 381 C URA 111 2.723 10.770 13.012 1.00 0.00 +ATOM 382 O URA 111 2.795 9.593 12.575 1.00 0.00 +ATOM 383 N URA 111 3.821 11.539 12.775 1.00 0.00 +ATOM 384 N1 URA 111 1.489 11.488 12.868 1.00 0.00 +ATOM 385 H URA 111 3.767 12.522 12.587 1.00 0.00 +ATOM 386 H1 URA 111 4.760 11.124 12.743 1.00 0.00 +ATOM 387 H2 URA 111 0.684 11.232 13.412 1.00 0.00 +ATOM 388 H3 URA 111 1.537 12.351 12.312 1.00 0.00 +ATOM 389 C URA 112 11.126 7.173 5.715 1.00 0.00 +ATOM 390 O URA 112 12.075 7.616 6.367 1.00 0.00 +ATOM 391 N URA 112 9.804 7.464 6.018 1.00 0.00 +ATOM 392 N1 URA 112 11.309 6.395 4.600 1.00 0.00 +ATOM 393 H URA 112 9.646 8.151 6.731 1.00 0.00 +ATOM 394 H1 URA 112 8.988 7.031 5.553 1.00 0.00 +ATOM 395 H2 URA 112 10.518 6.021 4.081 1.00 0.00 +ATOM 396 H3 URA 112 12.182 6.274 4.101 1.00 0.00 +ATOM 397 C URA 113 15.582 12.127 7.548 1.00 0.00 +ATOM 398 O URA 113 0.189 11.134 7.712 1.00 0.00 +ATOM 399 N URA 113 14.528 12.299 8.595 1.00 0.00 +ATOM 400 N1 URA 113 15.284 12.475 6.225 1.00 0.00 +ATOM 401 H URA 113 14.635 11.705 9.398 1.00 0.00 +ATOM 402 H1 URA 113 13.709 12.913 8.602 1.00 0.00 +ATOM 403 H2 URA 113 14.459 13.065 6.101 1.00 0.00 +ATOM 404 H3 URA 113 15.780 12.061 5.442 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 0.75000 step= 1500 +REMARK THIS IS A SIMULATION BOX +CRYST1 16.065 16.065 16.065 90.00 90.00 90.00 P 1 1 +MODEL 4 +ATOM 1 O SLV 1 3.256 1.083 11.460 1.00 0.00 +ATOM 2 H SLV 1 4.099 0.550 11.398 1.00 0.00 +ATOM 3 H1 SLV 1 2.840 0.899 12.334 1.00 0.00 +ATOM 4 O SLV 2 7.867 15.947 15.428 1.00 0.00 +ATOM 5 H SLV 2 7.908 15.561 0.222 1.00 0.00 +ATOM 6 H1 SLV 2 8.001 0.800 15.603 1.00 0.00 +ATOM 7 O SLV 3 3.715 5.009 15.719 1.00 0.00 +ATOM 8 H SLV 3 4.220 5.713 15.289 1.00 0.00 +ATOM 9 H1 SLV 3 3.803 4.296 15.099 1.00 0.00 +ATOM 10 O SLV 4 13.351 13.921 13.877 1.00 0.00 +ATOM 11 H SLV 4 13.744 13.036 14.043 1.00 0.00 +ATOM 12 H1 SLV 4 14.020 14.452 13.410 1.00 0.00 +ATOM 13 O SLV 5 3.239 13.128 8.155 1.00 0.00 +ATOM 14 H SLV 5 2.425 13.644 8.072 1.00 0.00 +ATOM 15 H1 SLV 5 3.594 13.055 7.244 1.00 0.00 +ATOM 16 O SLV 6 4.480 4.986 10.886 1.00 0.00 +ATOM 17 H SLV 6 5.229 4.855 10.211 1.00 0.00 +ATOM 18 H1 SLV 6 4.074 5.850 10.556 1.00 0.00 +ATOM 19 O SLV 7 9.375 12.930 1.061 1.00 0.00 +ATOM 20 H SLV 7 8.878 12.441 0.381 1.00 0.00 +ATOM 21 H1 SLV 7 9.027 12.543 1.895 1.00 0.00 +ATOM 22 O SLV 8 14.253 7.898 6.081 1.00 0.00 +ATOM 23 H SLV 8 14.506 8.610 5.479 1.00 0.00 +ATOM 24 H1 SLV 8 13.313 7.840 5.886 1.00 0.00 +ATOM 25 O SLV 9 11.250 0.349 15.239 1.00 0.00 +ATOM 26 H SLV 9 11.418 1.176 14.793 1.00 0.00 +ATOM 27 H1 SLV 9 10.460 16.032 14.834 1.00 0.00 +ATOM 28 O SLV 10 0.389 0.549 4.160 1.00 0.00 +ATOM 29 H SLV 10 0.204 15.884 3.523 1.00 0.00 +ATOM 30 H1 SLV 10 0.851 0.040 4.850 1.00 0.00 +ATOM 31 O SLV 11 4.651 7.432 3.406 1.00 0.00 +ATOM 32 H SLV 11 4.265 6.632 3.051 1.00 0.00 +ATOM 33 H1 SLV 11 3.811 7.953 3.423 1.00 0.00 +ATOM 34 O SLV 12 10.473 15.889 7.254 1.00 0.00 +ATOM 35 H SLV 12 10.160 0.758 7.361 1.00 0.00 +ATOM 36 H1 SLV 12 10.685 15.817 6.297 1.00 0.00 +ATOM 37 O SLV 13 5.207 4.669 8.003 1.00 0.00 +ATOM 38 H SLV 13 4.661 4.625 7.216 1.00 0.00 +ATOM 39 H1 SLV 13 6.122 4.720 7.621 1.00 0.00 +ATOM 40 O SLV 14 12.102 6.558 15.479 1.00 0.00 +ATOM 41 H SLV 14 11.927 5.606 15.560 1.00 0.00 +ATOM 42 H1 SLV 14 11.297 6.811 14.943 1.00 0.00 +ATOM 43 O SLV 15 15.155 10.441 3.983 1.00 0.00 +ATOM 44 H SLV 15 15.923 10.589 3.366 1.00 0.00 +ATOM 45 H1 SLV 15 14.853 9.600 3.630 1.00 0.00 +ATOM 46 O SLV 16 6.619 3.192 1.605 1.00 0.00 +ATOM 47 H SLV 16 5.753 2.807 1.820 1.00 0.00 +ATOM 48 H1 SLV 16 6.444 3.915 0.978 1.00 0.00 +ATOM 49 O SLV 17 10.936 10.123 8.892 1.00 0.00 +ATOM 50 H SLV 17 10.451 10.935 8.702 1.00 0.00 +ATOM 51 H1 SLV 17 10.463 9.434 8.373 1.00 0.00 +ATOM 52 O SLV 18 3.463 4.926 2.321 1.00 0.00 +ATOM 53 H SLV 18 3.672 4.829 1.381 1.00 0.00 +ATOM 54 H1 SLV 18 2.486 4.822 2.278 1.00 0.00 +ATOM 55 O SLV 19 14.662 10.194 0.473 1.00 0.00 +ATOM 56 H SLV 19 14.739 9.223 0.406 1.00 0.00 +ATOM 57 H1 SLV 19 15.498 10.389 0.944 1.00 0.00 +ATOM 58 O SLV 20 4.198 8.831 11.159 1.00 0.00 +ATOM 59 H SLV 20 4.452 9.297 10.337 1.00 0.00 +ATOM 60 H1 SLV 20 3.804 9.544 11.718 1.00 0.00 +ATOM 61 O SLV 21 6.578 7.757 5.996 1.00 0.00 +ATOM 62 H SLV 21 6.728 7.447 5.081 1.00 0.00 +ATOM 63 H1 SLV 21 5.728 7.362 6.234 1.00 0.00 +ATOM 64 O SLV 22 12.627 1.604 10.738 1.00 0.00 +ATOM 65 H SLV 22 13.292 0.879 10.607 1.00 0.00 +ATOM 66 H1 SLV 22 12.782 2.148 9.912 1.00 0.00 +ATOM 67 O SLV 23 6.155 2.026 8.310 1.00 0.00 +ATOM 68 H SLV 23 5.708 1.581 7.560 1.00 0.00 +ATOM 69 H1 SLV 23 5.876 2.948 8.216 1.00 0.00 +ATOM 70 O SLV 24 4.123 12.951 1.160 1.00 0.00 +ATOM 71 H SLV 24 5.053 12.696 0.879 1.00 0.00 +ATOM 72 H1 SLV 24 4.209 13.456 2.019 1.00 0.00 +ATOM 73 O SLV 25 14.483 5.256 5.435 1.00 0.00 +ATOM 74 H SLV 25 14.709 6.077 5.846 1.00 0.00 +ATOM 75 H1 SLV 25 14.624 4.520 6.096 1.00 0.00 +ATOM 76 O SLV 26 6.932 1.252 4.649 1.00 0.00 +ATOM 77 H SLV 26 7.823 1.432 4.942 1.00 0.00 +ATOM 78 H1 SLV 26 6.632 2.064 4.317 1.00 0.00 +ATOM 79 O SLV 27 8.545 5.365 9.573 1.00 0.00 +ATOM 80 H SLV 27 7.811 5.958 9.911 1.00 0.00 +ATOM 81 H1 SLV 27 9.378 5.835 9.885 1.00 0.00 +ATOM 82 O SLV 28 13.922 0.060 5.888 1.00 0.00 +ATOM 83 H SLV 28 14.685 0.250 5.313 1.00 0.00 +ATOM 84 H1 SLV 28 13.294 15.682 5.315 1.00 0.00 +ATOM 85 O SLV 29 1.720 15.232 6.208 1.00 0.00 +ATOM 86 H SLV 29 2.301 15.846 6.733 1.00 0.00 +ATOM 87 H1 SLV 29 2.377 14.523 5.963 1.00 0.00 +ATOM 88 O SLV 30 15.864 1.947 10.197 1.00 0.00 +ATOM 89 H SLV 30 0.595 2.535 10.195 1.00 0.00 +ATOM 90 H1 SLV 30 15.920 1.374 9.392 1.00 0.00 +ATOM 91 O SLV 31 9.141 5.712 1.705 1.00 0.00 +ATOM 92 H SLV 31 9.101 6.178 0.840 1.00 0.00 +ATOM 93 H1 SLV 31 9.734 4.975 1.460 1.00 0.00 +ATOM 94 O SLV 32 1.313 3.237 5.161 1.00 0.00 +ATOM 95 H SLV 32 0.746 3.095 5.972 1.00 0.00 +ATOM 96 H1 SLV 32 1.375 2.363 4.746 1.00 0.00 +ATOM 97 O SLV 33 13.086 14.539 8.351 1.00 0.00 +ATOM 98 H SLV 33 12.329 15.007 7.897 1.00 0.00 +ATOM 99 H1 SLV 33 12.641 14.087 9.105 1.00 0.00 +ATOM 100 O SLV 34 7.622 1.780 10.762 1.00 0.00 +ATOM 101 H SLV 34 7.222 2.128 9.955 1.00 0.00 +ATOM 102 H1 SLV 34 7.562 0.815 10.665 1.00 0.00 +ATOM 103 O SLV 35 7.209 6.102 3.642 1.00 0.00 +ATOM 104 H SLV 35 6.287 6.260 3.330 1.00 0.00 +ATOM 105 H1 SLV 35 7.749 5.987 2.811 1.00 0.00 +ATOM 106 O SLV 36 8.490 12.437 11.158 1.00 0.00 +ATOM 107 H SLV 36 7.764 12.974 10.714 1.00 0.00 +ATOM 108 H1 SLV 36 8.979 13.168 11.655 1.00 0.00 +ATOM 109 O SLV 37 5.320 15.533 11.377 1.00 0.00 +ATOM 110 H SLV 37 6.181 15.514 11.827 1.00 0.00 +ATOM 111 H1 SLV 37 4.729 15.072 12.045 1.00 0.00 +ATOM 112 O SLV 38 3.844 10.150 0.626 1.00 0.00 +ATOM 113 H SLV 38 3.899 11.153 0.919 1.00 0.00 +ATOM 114 H1 SLV 38 4.439 9.605 1.221 1.00 0.00 +ATOM 115 O SLV 39 10.851 0.869 4.296 1.00 0.00 +ATOM 116 H SLV 39 10.941 0.092 3.700 1.00 0.00 +ATOM 117 H1 SLV 39 11.056 1.645 3.715 1.00 0.00 +ATOM 118 O SLV 40 14.830 7.765 3.299 1.00 0.00 +ATOM 119 H SLV 40 15.063 6.870 3.608 1.00 0.00 +ATOM 120 H1 SLV 40 14.823 7.713 2.332 1.00 0.00 +ATOM 121 O SLV 41 1.292 14.759 12.058 1.00 0.00 +ATOM 122 H SLV 41 1.668 14.730 11.157 1.00 0.00 +ATOM 123 H1 SLV 41 2.047 14.975 12.693 1.00 0.00 +ATOM 124 O SLV 42 7.730 15.331 2.769 1.00 0.00 +ATOM 125 H SLV 42 7.181 15.969 3.278 1.00 0.00 +ATOM 126 H1 SLV 42 8.498 15.941 2.519 1.00 0.00 +ATOM 127 O SLV 43 0.402 9.516 9.853 1.00 0.00 +ATOM 128 H SLV 43 15.488 9.370 9.838 1.00 0.00 +ATOM 129 H1 SLV 43 0.595 9.942 8.965 1.00 0.00 +ATOM 130 O SLV 44 8.019 15.482 12.711 1.00 0.00 +ATOM 131 H SLV 44 7.848 15.345 13.648 1.00 0.00 +ATOM 132 H1 SLV 44 8.972 15.726 12.712 1.00 0.00 +ATOM 133 O SLV 45 15.085 4.579 10.969 1.00 0.00 +ATOM 134 H SLV 45 15.930 4.705 11.496 1.00 0.00 +ATOM 135 H1 SLV 45 15.073 3.595 10.896 1.00 0.00 +ATOM 136 O SLV 46 4.627 12.560 10.742 1.00 0.00 +ATOM 137 H SLV 46 4.436 12.951 9.888 1.00 0.00 +ATOM 138 H1 SLV 46 5.076 11.715 10.523 1.00 0.00 +ATOM 139 O SLV 47 10.527 7.591 10.234 1.00 0.00 +ATOM 140 H SLV 47 10.108 8.374 10.651 1.00 0.00 +ATOM 141 H1 SLV 47 11.320 7.982 9.784 1.00 0.00 +ATOM 142 O SLV 48 7.251 5.244 14.267 1.00 0.00 +ATOM 143 H SLV 48 6.531 5.322 13.586 1.00 0.00 +ATOM 144 H1 SLV 48 7.601 4.346 14.028 1.00 0.00 +ATOM 145 O SLV 49 6.884 11.508 0.189 1.00 0.00 +ATOM 146 H SLV 49 6.670 10.889 15.461 1.00 0.00 +ATOM 147 H1 SLV 49 6.977 10.841 0.950 1.00 0.00 +ATOM 148 O SLV 50 15.491 15.727 8.567 1.00 0.00 +ATOM 149 H SLV 50 14.581 15.344 8.383 1.00 0.00 +ATOM 150 H1 SLV 50 15.899 15.656 7.673 1.00 0.00 +ATOM 151 O SLV 51 15.146 2.636 7.239 1.00 0.00 +ATOM 152 H SLV 51 14.644 1.903 6.810 1.00 0.00 +ATOM 153 H1 SLV 51 14.868 2.640 8.153 1.00 0.00 +ATOM 154 O SLV 52 11.928 13.176 10.419 1.00 0.00 +ATOM 155 H SLV 52 11.584 12.414 10.920 1.00 0.00 +ATOM 156 H1 SLV 52 11.771 13.964 10.961 1.00 0.00 +ATOM 157 O SLV 53 11.257 15.426 12.214 1.00 0.00 +ATOM 158 H SLV 53 11.618 0.176 11.707 1.00 0.00 +ATOM 159 H1 SLV 53 11.965 15.097 12.852 1.00 0.00 +ATOM 160 O SLV 54 9.451 7.211 14.516 1.00 0.00 +ATOM 161 H SLV 54 9.060 8.001 14.022 1.00 0.00 +ATOM 162 H1 SLV 54 8.862 6.403 14.340 1.00 0.00 +ATOM 163 O SLV 55 7.865 10.169 2.657 1.00 0.00 +ATOM 164 H SLV 55 7.711 10.387 3.647 1.00 0.00 +ATOM 165 H1 SLV 55 8.858 10.104 2.568 1.00 0.00 +ATOM 166 O SLV 56 5.677 12.598 3.707 1.00 0.00 +ATOM 167 H SLV 56 6.453 12.206 4.170 1.00 0.00 +ATOM 168 H1 SLV 56 5.357 11.787 3.276 1.00 0.00 +ATOM 169 O SLV 57 9.249 1.909 2.030 1.00 0.00 +ATOM 170 H SLV 57 8.369 2.363 1.778 1.00 0.00 +ATOM 171 H1 SLV 57 9.877 2.291 1.402 1.00 0.00 +ATOM 172 O SLV 58 6.469 2.289 13.731 1.00 0.00 +ATOM 173 H SLV 58 6.760 1.843 12.917 1.00 0.00 +ATOM 174 H1 SLV 58 5.635 2.713 13.448 1.00 0.00 +ATOM 175 O SLV 59 7.815 4.503 7.047 1.00 0.00 +ATOM 176 H SLV 59 8.057 4.826 6.142 1.00 0.00 +ATOM 177 H1 SLV 59 8.330 5.053 7.683 1.00 0.00 +ATOM 178 O SLV 60 2.205 6.761 11.191 1.00 0.00 +ATOM 179 H SLV 60 2.863 7.458 11.412 1.00 0.00 +ATOM 180 H1 SLV 60 1.575 7.199 10.581 1.00 0.00 +ATOM 181 O SLV 61 9.188 3.857 4.645 1.00 0.00 +ATOM 182 H SLV 61 8.872 4.570 4.071 1.00 0.00 +ATOM 183 H1 SLV 61 9.516 3.242 3.980 1.00 0.00 +ATOM 184 O SLV 62 2.036 8.143 3.071 1.00 0.00 +ATOM 185 H SLV 62 1.615 8.847 2.493 1.00 0.00 +ATOM 186 H1 SLV 62 1.664 7.333 2.644 1.00 0.00 +ATOM 187 O SLV 63 3.422 0.744 8.090 1.00 0.00 +ATOM 188 H SLV 63 3.075 0.236 8.862 1.00 0.00 +ATOM 189 H1 SLV 63 3.269 1.689 8.270 1.00 0.00 +ATOM 190 O SLV 64 6.126 8.490 1.364 1.00 0.00 +ATOM 191 H SLV 64 6.926 8.930 1.771 1.00 0.00 +ATOM 192 H1 SLV 64 5.647 7.931 2.016 1.00 0.00 +ATOM 193 O SLV 65 0.599 14.359 2.315 1.00 0.00 +ATOM 194 H SLV 65 1.552 14.246 2.292 1.00 0.00 +ATOM 195 H1 SLV 65 0.352 14.601 1.401 1.00 0.00 +ATOM 196 O SLV 66 11.357 3.029 14.447 1.00 0.00 +ATOM 197 H SLV 66 12.105 3.346 13.854 1.00 0.00 +ATOM 198 H1 SLV 66 10.532 3.244 13.918 1.00 0.00 +ATOM 199 O SLV 67 9.055 15.453 9.894 1.00 0.00 +ATOM 200 H SLV 67 9.327 15.868 10.735 1.00 0.00 +ATOM 201 H1 SLV 67 9.477 15.961 9.166 1.00 0.00 +ATOM 202 O SLV 68 3.834 3.423 13.447 1.00 0.00 +ATOM 203 H SLV 68 4.063 3.914 12.597 1.00 0.00 +ATOM 204 H1 SLV 68 2.923 3.178 13.253 1.00 0.00 +ATOM 205 O SLV 69 4.731 10.466 8.757 1.00 0.00 +ATOM 206 H SLV 69 5.422 10.841 8.176 1.00 0.00 +ATOM 207 H1 SLV 69 4.042 11.116 8.711 1.00 0.00 +ATOM 208 O SLV 70 1.187 6.329 15.218 1.00 0.00 +ATOM 209 H SLV 70 0.843 7.275 15.171 1.00 0.00 +ATOM 210 H1 SLV 70 2.187 6.414 15.251 1.00 0.00 +ATOM 211 O SLV 71 2.053 10.410 4.977 1.00 0.00 +ATOM 212 H SLV 71 1.378 10.908 5.502 1.00 0.00 +ATOM 213 H1 SLV 71 1.767 9.469 4.946 1.00 0.00 +ATOM 214 O SLV 72 13.106 12.464 1.697 1.00 0.00 +ATOM 215 H SLV 72 12.193 12.075 1.757 1.00 0.00 +ATOM 216 H1 SLV 72 13.708 11.790 1.313 1.00 0.00 +ATOM 217 O SLV 73 11.240 4.049 0.872 1.00 0.00 +ATOM 218 H SLV 73 11.428 3.468 0.105 1.00 0.00 +ATOM 219 H1 SLV 73 12.006 3.774 1.397 1.00 0.00 +ATOM 220 O SLV 74 15.318 14.942 16.042 1.00 0.00 +ATOM 221 H SLV 74 14.334 14.926 0.057 1.00 0.00 +ATOM 222 H1 SLV 74 15.489 15.157 15.091 1.00 0.00 +ATOM 223 O SLV 75 13.117 4.080 12.815 1.00 0.00 +ATOM 224 H SLV 75 14.044 4.024 12.551 1.00 0.00 +ATOM 225 H1 SLV 75 12.754 4.265 11.927 1.00 0.00 +ATOM 226 O SLV 76 15.067 15.864 12.655 1.00 0.00 +ATOM 227 H SLV 76 15.347 0.748 12.480 1.00 0.00 +ATOM 228 H1 SLV 76 15.798 15.314 12.239 1.00 0.00 +ATOM 229 O SLV 77 2.203 3.328 10.050 1.00 0.00 +ATOM 230 H SLV 77 2.712 4.071 10.421 1.00 0.00 +ATOM 231 H1 SLV 77 2.612 2.539 10.362 1.00 0.00 +ATOM 232 O SLV 78 8.157 9.797 10.652 1.00 0.00 +ATOM 233 H SLV 78 8.395 10.754 10.957 1.00 0.00 +ATOM 234 H1 SLV 78 8.744 9.658 9.858 1.00 0.00 +ATOM 235 O SLV 79 13.830 14.102 3.914 1.00 0.00 +ATOM 236 H SLV 79 13.542 13.786 3.008 1.00 0.00 +ATOM 237 H1 SLV 79 14.750 13.786 3.983 1.00 0.00 +ATOM 238 O SLV 80 4.225 3.728 4.943 1.00 0.00 +ATOM 239 H SLV 80 3.351 3.229 5.154 1.00 0.00 +ATOM 240 H1 SLV 80 3.894 4.663 4.818 1.00 0.00 +ATOM 241 O SLV 81 1.040 11.310 1.791 1.00 0.00 +ATOM 242 H SLV 81 0.974 12.019 2.434 1.00 0.00 +ATOM 243 H1 SLV 81 2.009 11.167 1.677 1.00 0.00 +ATOM 244 O SLV 82 1.372 9.000 15.988 1.00 0.00 +ATOM 245 H SLV 82 1.139 9.636 15.281 1.00 0.00 +ATOM 246 H1 SLV 82 2.351 8.974 15.988 1.00 0.00 +ATOM 247 O SLV 83 14.547 11.588 14.062 1.00 0.00 +ATOM 248 H SLV 83 14.663 10.685 13.682 1.00 0.00 +ATOM 249 H1 SLV 83 14.690 11.419 15.044 1.00 0.00 +ATOM 250 O SLV 84 9.374 3.487 12.157 1.00 0.00 +ATOM 251 H SLV 84 8.759 2.784 11.799 1.00 0.00 +ATOM 252 H1 SLV 84 9.202 4.243 11.615 1.00 0.00 +ATOM 253 O SLV 85 8.094 8.877 7.767 1.00 0.00 +ATOM 254 H SLV 85 7.480 8.384 7.116 1.00 0.00 +ATOM 255 H1 SLV 85 7.618 8.786 8.620 1.00 0.00 +ATOM 256 O SLV 86 14.930 6.344 8.645 1.00 0.00 +ATOM 257 H SLV 86 14.874 5.646 9.386 1.00 0.00 +ATOM 258 H1 SLV 86 14.027 6.445 8.354 1.00 0.00 +ATOM 259 O SLV 87 1.158 4.688 12.655 1.00 0.00 +ATOM 260 H SLV 87 1.400 5.027 13.577 1.00 0.00 +ATOM 261 H1 SLV 87 1.681 5.255 11.996 1.00 0.00 +ATOM 262 O SLV 88 3.261 13.324 5.158 1.00 0.00 +ATOM 263 H SLV 88 4.139 13.158 4.712 1.00 0.00 +ATOM 264 H1 SLV 88 2.610 12.959 4.523 1.00 0.00 +ATOM 265 O SLV 89 0.621 3.459 15.916 1.00 0.00 +ATOM 266 H SLV 89 15.965 3.634 0.507 1.00 0.00 +ATOM 267 H1 SLV 89 0.705 4.331 15.496 1.00 0.00 +ATOM 268 O SLV 90 10.751 15.179 1.892 1.00 0.00 +ATOM 269 H SLV 90 10.162 14.426 1.664 1.00 0.00 +ATOM 270 H1 SLV 90 10.930 15.523 1.006 1.00 0.00 +ATOM 271 O SLV 91 13.886 9.053 8.902 1.00 0.00 +ATOM 272 H SLV 91 14.303 8.529 8.206 1.00 0.00 +ATOM 273 H1 SLV 91 13.018 9.136 8.486 1.00 0.00 +ATOM 274 O SLV 92 0.643 5.299 3.372 1.00 0.00 +ATOM 275 H SLV 92 16.050 4.591 3.179 1.00 0.00 +ATOM 276 H1 SLV 92 1.036 4.976 4.167 1.00 0.00 +ATOM 277 O SLV 93 6.767 7.455 10.646 1.00 0.00 +ATOM 278 H SLV 93 7.313 8.246 10.743 1.00 0.00 +ATOM 279 H1 SLV 93 5.841 7.761 10.631 1.00 0.00 +ATOM 280 O SLV 94 7.364 9.896 13.896 1.00 0.00 +ATOM 281 H SLV 94 7.479 10.133 12.951 1.00 0.00 +ATOM 282 H1 SLV 94 8.295 10.087 14.132 1.00 0.00 +ATOM 283 O SLV 95 7.613 10.535 5.247 1.00 0.00 +ATOM 284 H SLV 95 8.498 10.554 5.664 1.00 0.00 +ATOM 285 H1 SLV 95 7.103 9.988 5.884 1.00 0.00 +ATOM 286 O SLV 96 4.297 7.330 14.479 1.00 0.00 +ATOM 287 H SLV 96 3.839 7.998 13.950 1.00 0.00 +ATOM 288 H1 SLV 96 5.033 7.928 14.780 1.00 0.00 +ATOM 289 O SLV 97 9.132 2.167 7.866 1.00 0.00 +ATOM 290 H SLV 97 8.513 2.741 7.332 1.00 0.00 +ATOM 291 H1 SLV 97 8.973 2.466 8.770 1.00 0.00 +ATOM 292 O SLV 98 14.491 7.350 0.350 1.00 0.00 +ATOM 293 H SLV 98 15.084 6.765 15.902 1.00 0.00 +ATOM 294 H1 SLV 98 13.555 7.119 16.044 1.00 0.00 +ATOM 295 O SLV 99 4.667 10.102 3.485 1.00 0.00 +ATOM 296 H SLV 99 4.870 9.172 3.767 1.00 0.00 +ATOM 297 H1 SLV 99 4.027 10.441 4.162 1.00 0.00 +ATOM 298 O SLV 100 1.126 1.186 14.315 1.00 0.00 +ATOM 299 H SLV 100 1.096 2.067 14.837 1.00 0.00 +ATOM 300 H1 SLV 100 1.195 0.505 15.002 1.00 0.00 +ATOM 301 C URA 101 10.775 10.962 13.546 1.00 0.00 +ATOM 302 O URA 101 9.996 10.075 13.741 1.00 0.00 +ATOM 303 N URA 101 11.735 10.748 12.637 1.00 0.00 +ATOM 304 N1 URA 101 10.875 12.019 14.454 1.00 0.00 +ATOM 305 H URA 101 12.485 11.436 12.580 1.00 0.00 +ATOM 306 H1 URA 101 11.727 9.852 12.185 1.00 0.00 +ATOM 307 H2 URA 101 10.555 11.763 15.379 1.00 0.00 +ATOM 308 H3 URA 101 11.593 12.706 14.254 1.00 0.00 +ATOM 309 C URA 102 3.612 0.256 3.040 1.00 0.00 +ATOM 310 O URA 102 3.055 15.652 2.192 1.00 0.00 +ATOM 311 N URA 102 3.178 1.551 3.294 1.00 0.00 +ATOM 312 N1 URA 102 4.532 15.840 3.954 1.00 0.00 +ATOM 313 H URA 102 2.505 1.997 2.680 1.00 0.00 +ATOM 314 H1 URA 102 3.798 2.172 3.796 1.00 0.00 +ATOM 315 H2 URA 102 4.573 14.857 4.119 1.00 0.00 +ATOM 316 H3 URA 102 4.862 0.447 4.654 1.00 0.00 +ATOM 317 C URA 103 13.924 2.477 2.830 1.00 0.00 +ATOM 318 O URA 103 14.324 3.199 1.961 1.00 0.00 +ATOM 319 N URA 103 13.265 2.961 3.911 1.00 0.00 +ATOM 320 N1 URA 103 13.420 1.280 2.412 1.00 0.00 +ATOM 321 H URA 103 12.958 2.286 4.598 1.00 0.00 +ATOM 322 H1 URA 103 12.947 3.927 3.878 1.00 0.00 +ATOM 323 H2 URA 103 12.743 0.830 3.020 1.00 0.00 +ATOM 324 H3 URA 103 13.876 0.911 1.572 1.00 0.00 +ATOM 325 C URA 104 10.724 12.250 5.817 1.00 0.00 +ATOM 326 O URA 104 10.280 11.109 5.859 1.00 0.00 +ATOM 327 N URA 104 11.146 12.804 4.599 1.00 0.00 +ATOM 328 N1 URA 104 11.465 12.618 6.915 1.00 0.00 +ATOM 329 H URA 104 11.970 13.393 4.584 1.00 0.00 +ATOM 330 H1 URA 104 10.406 12.840 3.903 1.00 0.00 +ATOM 331 H2 URA 104 12.455 12.348 6.852 1.00 0.00 +ATOM 332 H3 URA 104 11.166 12.344 7.819 1.00 0.00 +ATOM 333 C URA 105 12.001 4.109 8.002 1.00 0.00 +ATOM 334 O URA 105 12.407 3.174 8.677 1.00 0.00 +ATOM 335 N URA 105 11.191 3.802 6.862 1.00 0.00 +ATOM 336 N1 URA 105 11.729 5.236 8.696 1.00 0.00 +ATOM 337 H URA 105 10.453 4.413 6.564 1.00 0.00 +ATOM 338 H1 URA 105 11.268 2.852 6.533 1.00 0.00 +ATOM 339 H2 URA 105 12.110 5.248 9.635 1.00 0.00 +ATOM 340 H3 URA 105 11.527 6.100 8.212 1.00 0.00 +ATOM 341 C URA 106 2.563 7.460 7.123 1.00 0.00 +ATOM 342 O URA 106 3.675 7.130 6.755 1.00 0.00 +ATOM 343 N URA 106 1.442 7.534 6.275 1.00 0.00 +ATOM 344 N1 URA 106 2.583 8.294 8.202 1.00 0.00 +ATOM 345 H URA 106 0.603 8.054 6.585 1.00 0.00 +ATOM 346 H1 URA 106 1.542 7.136 5.368 1.00 0.00 +ATOM 347 H2 URA 106 3.459 8.733 8.510 1.00 0.00 +ATOM 348 H3 URA 106 1.701 8.558 8.587 1.00 0.00 +ATOM 349 C URA 107 6.724 13.664 7.542 1.00 0.00 +ATOM 350 O URA 107 6.427 12.496 7.633 1.00 0.00 +ATOM 351 N URA 107 8.037 13.893 7.273 1.00 0.00 +ATOM 352 N1 URA 107 5.950 14.622 8.225 1.00 0.00 +ATOM 353 H URA 107 8.557 13.079 6.987 1.00 0.00 +ATOM 354 H1 URA 107 8.480 14.795 7.410 1.00 0.00 +ATOM 355 H2 URA 107 6.366 15.251 8.902 1.00 0.00 +ATOM 356 H3 URA 107 4.982 14.370 8.379 1.00 0.00 +ATOM 357 C URA 108 3.594 14.870 14.611 1.00 0.00 +ATOM 358 O URA 108 3.858 14.755 13.394 1.00 0.00 +ATOM 359 N URA 108 4.302 15.753 15.461 1.00 0.00 +ATOM 360 N1 URA 108 2.479 14.359 15.227 1.00 0.00 +ATOM 361 H URA 108 4.864 0.355 15.001 1.00 0.00 +ATOM 362 H1 URA 108 3.993 15.920 0.375 1.00 0.00 +ATOM 363 H2 URA 108 2.727 13.960 0.056 1.00 0.00 +ATOM 364 H3 URA 108 1.794 13.809 14.716 1.00 0.00 +ATOM 365 C URA 109 11.520 9.713 2.397 1.00 0.00 +ATOM 366 O URA 109 10.509 10.350 2.205 1.00 0.00 +ATOM 367 N URA 109 11.920 9.652 3.782 1.00 0.00 +ATOM 368 N1 URA 109 11.667 8.519 1.741 1.00 0.00 +ATOM 369 H URA 109 12.823 10.083 3.965 1.00 0.00 +ATOM 370 H1 URA 109 11.239 9.908 4.497 1.00 0.00 +ATOM 371 H2 URA 109 11.269 8.483 0.804 1.00 0.00 +ATOM 372 H3 URA 109 12.288 7.784 2.023 1.00 0.00 +ATOM 373 C URA 110 14.653 8.108 13.015 1.00 0.00 +ATOM 374 O URA 110 15.330 8.965 13.590 1.00 0.00 +ATOM 375 N URA 110 13.322 7.960 13.347 1.00 0.00 +ATOM 376 N1 URA 110 15.092 7.508 11.883 1.00 0.00 +ATOM 377 H URA 110 12.879 8.418 14.147 1.00 0.00 +ATOM 378 H1 URA 110 12.817 7.306 12.794 1.00 0.00 +ATOM 379 H2 URA 110 16.018 7.623 11.504 1.00 0.00 +ATOM 380 H3 URA 110 14.800 6.528 11.812 1.00 0.00 +ATOM 381 C URA 111 2.603 10.553 13.308 1.00 0.00 +ATOM 382 O URA 111 2.559 9.364 13.445 1.00 0.00 +ATOM 383 N URA 111 3.764 11.221 13.713 1.00 0.00 +ATOM 384 N1 URA 111 2.023 11.074 12.164 1.00 0.00 +ATOM 385 H URA 111 4.080 11.975 13.117 1.00 0.00 +ATOM 386 H1 URA 111 4.336 10.645 14.346 1.00 0.00 +ATOM 387 H2 URA 111 1.469 10.424 11.565 1.00 0.00 +ATOM 388 H3 URA 111 2.274 11.951 11.718 1.00 0.00 +ATOM 389 C URA 112 10.898 7.388 5.951 1.00 0.00 +ATOM 390 O URA 112 11.013 7.687 7.136 1.00 0.00 +ATOM 391 N URA 112 9.690 7.602 5.341 1.00 0.00 +ATOM 392 N1 URA 112 11.853 6.711 5.164 1.00 0.00 +ATOM 393 H URA 112 8.952 8.113 5.849 1.00 0.00 +ATOM 394 H1 URA 112 9.414 6.964 4.631 1.00 0.00 +ATOM 395 H2 URA 112 11.517 6.398 4.239 1.00 0.00 +ATOM 396 H3 URA 112 12.589 6.244 5.665 1.00 0.00 +ATOM 397 C URA 113 15.508 11.651 7.368 1.00 0.00 +ATOM 398 O URA 113 0.085 10.591 7.186 1.00 0.00 +ATOM 399 N URA 113 14.951 11.964 8.599 1.00 0.00 +ATOM 400 N1 URA 113 14.941 12.288 6.344 1.00 0.00 +ATOM 401 H URA 113 15.128 11.308 9.356 1.00 0.00 +ATOM 402 H1 URA 113 14.534 12.895 8.816 1.00 0.00 +ATOM 403 H2 URA 113 14.453 13.121 6.650 1.00 0.00 +ATOM 404 H3 URA 113 14.624 11.778 5.526 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 1.00000 step= 2000 +REMARK THIS IS A SIMULATION BOX +CRYST1 16.065 16.065 16.065 90.00 90.00 90.00 P 1 1 +MODEL 5 +ATOM 1 O SLV 1 2.754 0.227 11.148 1.00 0.00 +ATOM 2 H SLV 1 3.642 16.043 11.411 1.00 0.00 +ATOM 3 H1 SLV 1 2.307 0.033 12.001 1.00 0.00 +ATOM 4 O SLV 2 8.241 15.541 15.557 1.00 0.00 +ATOM 5 H SLV 2 8.654 14.822 15.998 1.00 0.00 +ATOM 6 H1 SLV 2 8.638 0.188 16.063 1.00 0.00 +ATOM 7 O SLV 3 3.719 4.693 15.843 1.00 0.00 +ATOM 8 H SLV 3 4.217 5.445 15.391 1.00 0.00 +ATOM 9 H1 SLV 3 3.807 3.994 15.148 1.00 0.00 +ATOM 10 O SLV 4 13.493 14.114 13.310 1.00 0.00 +ATOM 11 H SLV 4 14.006 13.292 13.727 1.00 0.00 +ATOM 12 H1 SLV 4 14.321 14.656 13.067 1.00 0.00 +ATOM 13 O SLV 5 2.579 13.825 9.177 1.00 0.00 +ATOM 14 H SLV 5 2.499 13.576 8.207 1.00 0.00 +ATOM 15 H1 SLV 5 3.495 14.192 9.214 1.00 0.00 +ATOM 16 O SLV 6 3.767 4.651 11.113 1.00 0.00 +ATOM 17 H SLV 6 3.668 5.020 10.230 1.00 0.00 +ATOM 18 H1 SLV 6 2.964 5.066 11.461 1.00 0.00 +ATOM 19 O SLV 7 8.788 12.996 0.220 1.00 0.00 +ATOM 20 H SLV 7 7.901 12.681 16.043 1.00 0.00 +ATOM 21 H1 SLV 7 9.364 12.207 0.288 1.00 0.00 +ATOM 22 O SLV 8 13.862 8.791 6.118 1.00 0.00 +ATOM 23 H SLV 8 14.290 9.255 5.336 1.00 0.00 +ATOM 24 H1 SLV 8 12.892 8.838 5.866 1.00 0.00 +ATOM 25 O SLV 9 11.851 0.376 14.936 1.00 0.00 +ATOM 26 H SLV 9 11.376 0.980 14.279 1.00 0.00 +ATOM 27 H1 SLV 9 12.229 15.791 14.282 1.00 0.00 +ATOM 28 O SLV 10 0.758 0.943 3.676 1.00 0.00 +ATOM 29 H SLV 10 0.574 16.061 3.396 1.00 0.00 +ATOM 30 H1 SLV 10 1.447 0.803 4.384 1.00 0.00 +ATOM 31 O SLV 11 4.830 6.451 3.576 1.00 0.00 +ATOM 32 H SLV 11 4.075 5.919 3.160 1.00 0.00 +ATOM 33 H1 SLV 11 4.378 6.823 4.386 1.00 0.00 +ATOM 34 O SLV 12 11.057 15.748 6.857 1.00 0.00 +ATOM 35 H SLV 12 10.380 0.370 7.132 1.00 0.00 +ATOM 36 H1 SLV 12 10.966 15.660 5.866 1.00 0.00 +ATOM 37 O SLV 13 4.878 5.451 8.314 1.00 0.00 +ATOM 38 H SLV 13 4.120 5.455 7.715 1.00 0.00 +ATOM 39 H1 SLV 13 5.698 5.562 7.773 1.00 0.00 +ATOM 40 O SLV 14 11.663 5.590 0.329 1.00 0.00 +ATOM 41 H SLV 14 11.706 4.625 0.472 1.00 0.00 +ATOM 42 H1 SLV 14 11.114 5.703 15.596 1.00 0.00 +ATOM 43 O SLV 15 15.461 10.624 4.040 1.00 0.00 +ATOM 44 H SLV 15 0.127 11.106 3.531 1.00 0.00 +ATOM 45 H1 SLV 15 15.096 9.980 3.370 1.00 0.00 +ATOM 46 O SLV 16 7.364 2.693 16.028 1.00 0.00 +ATOM 47 H SLV 16 6.546 3.207 15.938 1.00 0.00 +ATOM 48 H1 SLV 16 7.608 2.665 15.070 1.00 0.00 +ATOM 49 O SLV 17 10.093 8.960 8.972 1.00 0.00 +ATOM 50 H SLV 17 9.237 9.147 8.513 1.00 0.00 +ATOM 51 H1 SLV 17 10.617 8.595 8.208 1.00 0.00 +ATOM 52 O SLV 18 2.760 5.159 2.731 1.00 0.00 +ATOM 53 H SLV 18 2.879 4.807 1.802 1.00 0.00 +ATOM 54 H1 SLV 18 1.779 5.464 2.774 1.00 0.00 +ATOM 55 O SLV 19 14.830 9.781 0.500 1.00 0.00 +ATOM 56 H SLV 19 14.736 8.805 0.329 1.00 0.00 +ATOM 57 H1 SLV 19 15.842 9.880 0.565 1.00 0.00 +ATOM 58 O SLV 20 4.586 9.375 10.663 1.00 0.00 +ATOM 59 H SLV 20 4.237 10.159 10.137 1.00 0.00 +ATOM 60 H1 SLV 20 4.435 9.564 11.637 1.00 0.00 +ATOM 61 O SLV 21 6.785 7.025 6.368 1.00 0.00 +ATOM 62 H SLV 21 7.162 6.116 6.385 1.00 0.00 +ATOM 63 H1 SLV 21 6.099 6.977 5.680 1.00 0.00 +ATOM 64 O SLV 22 12.646 0.959 11.045 1.00 0.00 +ATOM 65 H SLV 22 13.626 0.855 11.154 1.00 0.00 +ATOM 66 H1 SLV 22 12.478 1.056 10.086 1.00 0.00 +ATOM 67 O SLV 23 5.365 2.492 8.234 1.00 0.00 +ATOM 68 H SLV 23 6.027 2.430 7.440 1.00 0.00 +ATOM 69 H1 SLV 23 5.589 3.287 8.787 1.00 0.00 +ATOM 70 O SLV 24 3.927 13.127 1.853 1.00 0.00 +ATOM 71 H SLV 24 4.700 12.713 1.434 1.00 0.00 +ATOM 72 H1 SLV 24 4.240 14.011 2.154 1.00 0.00 +ATOM 73 O SLV 25 13.588 5.896 5.521 1.00 0.00 +ATOM 74 H SLV 25 13.352 6.799 5.722 1.00 0.00 +ATOM 75 H1 SLV 25 14.129 5.566 6.298 1.00 0.00 +ATOM 76 O SLV 26 6.614 2.348 5.788 1.00 0.00 +ATOM 77 H SLV 26 6.727 1.940 4.892 1.00 0.00 +ATOM 78 H1 SLV 26 6.196 3.207 5.615 1.00 0.00 +ATOM 79 O SLV 27 8.493 5.633 9.630 1.00 0.00 +ATOM 80 H SLV 27 7.583 6.091 9.715 1.00 0.00 +ATOM 81 H1 SLV 27 8.968 6.055 10.419 1.00 0.00 +ATOM 82 O SLV 28 13.619 0.514 5.349 1.00 0.00 +ATOM 83 H SLV 28 13.631 15.770 4.766 1.00 0.00 +ATOM 84 H1 SLV 28 12.946 1.055 4.884 1.00 0.00 +ATOM 85 O SLV 29 1.768 0.087 6.400 1.00 0.00 +ATOM 86 H SLV 29 2.200 0.467 7.256 1.00 0.00 +ATOM 87 H1 SLV 29 2.260 15.323 6.184 1.00 0.00 +ATOM 88 O SLV 30 15.538 0.846 11.345 1.00 0.00 +ATOM 89 H SLV 30 15.768 1.796 11.379 1.00 0.00 +ATOM 90 H1 SLV 30 15.424 0.594 10.413 1.00 0.00 +ATOM 91 O SLV 31 9.157 5.936 1.836 1.00 0.00 +ATOM 92 H SLV 31 8.856 6.456 1.053 1.00 0.00 +ATOM 93 H1 SLV 31 10.138 5.980 1.759 1.00 0.00 +ATOM 94 O SLV 32 0.622 3.550 4.754 1.00 0.00 +ATOM 95 H SLV 32 0.266 3.291 5.678 1.00 0.00 +ATOM 96 H1 SLV 32 0.846 2.644 4.402 1.00 0.00 +ATOM 97 O SLV 33 13.193 15.562 8.674 1.00 0.00 +ATOM 98 H SLV 33 12.684 15.647 7.836 1.00 0.00 +ATOM 99 H1 SLV 33 13.014 14.681 8.985 1.00 0.00 +ATOM 100 O SLV 34 6.906 1.695 10.989 1.00 0.00 +ATOM 101 H SLV 34 6.091 1.788 10.429 1.00 0.00 +ATOM 102 H1 SLV 34 6.988 0.677 11.016 1.00 0.00 +ATOM 103 O SLV 35 7.440 5.216 3.701 1.00 0.00 +ATOM 104 H SLV 35 6.671 5.112 3.102 1.00 0.00 +ATOM 105 H1 SLV 35 8.107 5.512 3.039 1.00 0.00 +ATOM 106 O SLV 36 8.184 12.623 10.901 1.00 0.00 +ATOM 107 H SLV 36 8.295 12.992 10.030 1.00 0.00 +ATOM 108 H1 SLV 36 8.530 13.308 11.524 1.00 0.00 +ATOM 109 O SLV 37 5.516 15.236 11.333 1.00 0.00 +ATOM 110 H SLV 37 6.073 14.986 12.096 1.00 0.00 +ATOM 111 H1 SLV 37 5.427 14.327 10.971 1.00 0.00 +ATOM 112 O SLV 38 4.052 9.368 1.059 1.00 0.00 +ATOM 113 H SLV 38 4.519 10.119 0.646 1.00 0.00 +ATOM 114 H1 SLV 38 4.826 8.815 1.129 1.00 0.00 +ATOM 115 O SLV 39 10.877 15.941 4.035 1.00 0.00 +ATOM 116 H SLV 39 11.425 15.179 3.747 1.00 0.00 +ATOM 117 H1 SLV 39 10.126 15.829 3.451 1.00 0.00 +ATOM 118 O SLV 40 14.522 8.076 3.142 1.00 0.00 +ATOM 119 H SLV 40 15.323 7.663 3.650 1.00 0.00 +ATOM 120 H1 SLV 40 14.566 7.613 2.257 1.00 0.00 +ATOM 121 O SLV 41 1.065 13.570 11.328 1.00 0.00 +ATOM 122 H SLV 41 1.357 13.817 10.398 1.00 0.00 +ATOM 123 H1 SLV 41 1.980 13.291 11.630 1.00 0.00 +ATOM 124 O SLV 42 7.762 0.446 2.558 1.00 0.00 +ATOM 125 H SLV 42 7.222 0.528 1.753 1.00 0.00 +ATOM 126 H1 SLV 42 8.508 1.096 2.493 1.00 0.00 +ATOM 127 O SLV 43 0.350 9.037 9.418 1.00 0.00 +ATOM 128 H SLV 43 15.554 9.028 9.849 1.00 0.00 +ATOM 129 H1 SLV 43 0.299 9.791 8.791 1.00 0.00 +ATOM 130 O SLV 44 8.162 14.715 12.925 1.00 0.00 +ATOM 131 H SLV 44 8.142 14.945 13.902 1.00 0.00 +ATOM 132 H1 SLV 44 8.713 15.494 12.635 1.00 0.00 +ATOM 133 O SLV 45 15.698 4.378 11.375 1.00 0.00 +ATOM 134 H SLV 45 0.153 4.592 12.173 1.00 0.00 +ATOM 135 H1 SLV 45 0.298 3.948 10.763 1.00 0.00 +ATOM 136 O SLV 46 5.048 12.428 10.940 1.00 0.00 +ATOM 137 H SLV 46 4.764 11.946 10.134 1.00 0.00 +ATOM 138 H1 SLV 46 6.006 12.206 11.059 1.00 0.00 +ATOM 139 O SLV 47 9.511 7.603 11.377 1.00 0.00 +ATOM 140 H SLV 47 8.801 8.249 11.469 1.00 0.00 +ATOM 141 H1 SLV 47 9.903 7.907 10.546 1.00 0.00 +ATOM 142 O SLV 48 7.728 6.062 12.952 1.00 0.00 +ATOM 143 H SLV 48 7.782 5.092 13.044 1.00 0.00 +ATOM 144 H1 SLV 48 7.697 6.240 11.993 1.00 0.00 +ATOM 145 O SLV 49 6.154 11.294 0.567 1.00 0.00 +ATOM 146 H SLV 49 6.507 10.948 15.788 1.00 0.00 +ATOM 147 H1 SLV 49 6.820 10.966 1.228 1.00 0.00 +ATOM 148 O SLV 50 15.852 0.349 8.626 1.00 0.00 +ATOM 149 H SLV 50 14.868 0.295 8.546 1.00 0.00 +ATOM 150 H1 SLV 50 0.112 0.122 7.712 1.00 0.00 +ATOM 151 O SLV 51 14.881 2.638 6.762 1.00 0.00 +ATOM 152 H SLV 51 14.652 1.701 6.521 1.00 0.00 +ATOM 153 H1 SLV 51 14.233 2.864 7.416 1.00 0.00 +ATOM 154 O SLV 52 11.250 12.925 10.114 1.00 0.00 +ATOM 155 H SLV 52 10.956 12.158 10.691 1.00 0.00 +ATOM 156 H1 SLV 52 11.252 13.685 10.746 1.00 0.00 +ATOM 157 O SLV 53 11.154 15.064 12.134 1.00 0.00 +ATOM 158 H SLV 53 11.622 15.949 11.996 1.00 0.00 +ATOM 159 H1 SLV 53 11.995 14.581 12.422 1.00 0.00 +ATOM 160 O SLV 54 9.265 7.011 14.991 1.00 0.00 +ATOM 161 H SLV 54 9.595 7.883 14.667 1.00 0.00 +ATOM 162 H1 SLV 54 8.889 6.685 14.129 1.00 0.00 +ATOM 163 O SLV 55 7.786 10.238 2.518 1.00 0.00 +ATOM 164 H SLV 55 7.681 10.907 3.235 1.00 0.00 +ATOM 165 H1 SLV 55 8.750 10.323 2.385 1.00 0.00 +ATOM 166 O SLV 56 5.230 13.353 4.647 1.00 0.00 +ATOM 167 H SLV 56 5.703 13.467 5.529 1.00 0.00 +ATOM 168 H1 SLV 56 5.841 12.762 4.149 1.00 0.00 +ATOM 169 O SLV 57 9.513 2.838 2.521 1.00 0.00 +ATOM 170 H SLV 57 8.802 3.388 2.163 1.00 0.00 +ATOM 171 H1 SLV 57 10.168 2.860 1.815 1.00 0.00 +ATOM 172 O SLV 58 6.971 3.308 13.358 1.00 0.00 +ATOM 173 H SLV 58 7.026 2.542 12.741 1.00 0.00 +ATOM 174 H1 SLV 58 6.019 3.574 13.393 1.00 0.00 +ATOM 175 O SLV 59 7.381 4.524 7.240 1.00 0.00 +ATOM 176 H SLV 59 7.913 3.963 6.600 1.00 0.00 +ATOM 177 H1 SLV 59 8.018 4.777 7.952 1.00 0.00 +ATOM 178 O SLV 60 2.430 7.470 10.947 1.00 0.00 +ATOM 179 H SLV 60 3.203 8.072 10.972 1.00 0.00 +ATOM 180 H1 SLV 60 1.747 8.003 10.490 1.00 0.00 +ATOM 181 O SLV 61 9.239 3.712 5.159 1.00 0.00 +ATOM 182 H SLV 61 8.482 4.315 4.847 1.00 0.00 +ATOM 183 H1 SLV 61 9.462 3.204 4.307 1.00 0.00 +ATOM 184 O SLV 62 1.516 8.694 2.945 1.00 0.00 +ATOM 185 H SLV 62 1.820 9.568 2.569 1.00 0.00 +ATOM 186 H1 SLV 62 1.652 8.088 2.200 1.00 0.00 +ATOM 187 O SLV 63 3.112 0.875 8.506 1.00 0.00 +ATOM 188 H SLV 63 3.954 1.424 8.481 1.00 0.00 +ATOM 189 H1 SLV 63 3.036 0.576 9.422 1.00 0.00 +ATOM 190 O SLV 64 6.606 7.793 1.495 1.00 0.00 +ATOM 191 H SLV 64 7.362 8.317 1.858 1.00 0.00 +ATOM 192 H1 SLV 64 6.148 7.465 2.358 1.00 0.00 +ATOM 193 O SLV 65 1.030 14.200 2.972 1.00 0.00 +ATOM 194 H SLV 65 1.869 13.833 3.373 1.00 0.00 +ATOM 195 H1 SLV 65 1.092 14.057 1.988 1.00 0.00 +ATOM 196 O SLV 66 10.646 2.278 13.360 1.00 0.00 +ATOM 197 H SLV 66 11.295 2.992 13.042 1.00 0.00 +ATOM 198 H1 SLV 66 9.941 2.450 12.661 1.00 0.00 +ATOM 199 O SLV 67 9.522 15.874 10.164 1.00 0.00 +ATOM 200 H SLV 67 10.080 15.623 10.945 1.00 0.00 +ATOM 201 H1 SLV 67 10.002 0.533 9.696 1.00 0.00 +ATOM 202 O SLV 68 3.887 2.986 13.431 1.00 0.00 +ATOM 203 H SLV 68 3.656 3.404 12.503 1.00 0.00 +ATOM 204 H1 SLV 68 3.021 2.731 13.842 1.00 0.00 +ATOM 205 O SLV 69 4.274 10.822 8.232 1.00 0.00 +ATOM 206 H SLV 69 5.227 10.767 7.962 1.00 0.00 +ATOM 207 H1 SLV 69 3.944 11.540 7.692 1.00 0.00 +ATOM 208 O SLV 70 1.215 5.889 15.719 1.00 0.00 +ATOM 209 H SLV 70 1.165 6.824 15.945 1.00 0.00 +ATOM 210 H1 SLV 70 2.109 5.615 16.035 1.00 0.00 +ATOM 211 O SLV 71 2.084 10.772 5.624 1.00 0.00 +ATOM 212 H SLV 71 1.671 10.924 6.550 1.00 0.00 +ATOM 213 H1 SLV 71 1.399 10.172 5.218 1.00 0.00 +ATOM 214 O SLV 72 13.247 11.922 1.686 1.00 0.00 +ATOM 215 H SLV 72 12.521 11.563 2.269 1.00 0.00 +ATOM 216 H1 SLV 72 13.671 11.074 1.355 1.00 0.00 +ATOM 217 O SLV 73 10.972 2.737 0.086 1.00 0.00 +ATOM 218 H SLV 73 10.652 2.867 15.179 1.00 0.00 +ATOM 219 H1 SLV 73 11.550 1.911 0.024 1.00 0.00 +ATOM 220 O SLV 74 16.032 13.831 0.366 1.00 0.00 +ATOM 221 H SLV 74 15.184 13.563 0.742 1.00 0.00 +ATOM 222 H1 SLV 74 15.803 14.487 15.735 1.00 0.00 +ATOM 223 O SLV 75 12.657 3.893 12.264 1.00 0.00 +ATOM 224 H SLV 75 13.422 4.490 12.182 1.00 0.00 +ATOM 225 H1 SLV 75 12.827 3.099 11.673 1.00 0.00 +ATOM 226 O SLV 76 0.140 15.029 13.665 1.00 0.00 +ATOM 227 H SLV 76 15.836 15.729 13.084 1.00 0.00 +ATOM 228 H1 SLV 76 0.736 14.532 13.085 1.00 0.00 +ATOM 229 O SLV 77 1.429 2.817 10.207 1.00 0.00 +ATOM 230 H SLV 77 2.367 2.835 10.563 1.00 0.00 +ATOM 231 H1 SLV 77 1.383 1.932 9.758 1.00 0.00 +ATOM 232 O SLV 78 7.807 9.944 11.153 1.00 0.00 +ATOM 233 H SLV 78 7.813 10.885 11.344 1.00 0.00 +ATOM 234 H1 SLV 78 8.006 9.920 10.216 1.00 0.00 +ATOM 235 O SLV 79 14.085 14.181 3.277 1.00 0.00 +ATOM 236 H SLV 79 13.958 13.549 2.526 1.00 0.00 +ATOM 237 H1 SLV 79 15.052 14.199 3.407 1.00 0.00 +ATOM 238 O SLV 80 3.717 3.924 5.259 1.00 0.00 +ATOM 239 H SLV 80 2.783 4.308 5.074 1.00 0.00 +ATOM 240 H1 SLV 80 4.337 4.701 5.255 1.00 0.00 +ATOM 241 O SLV 81 1.807 11.173 1.673 1.00 0.00 +ATOM 242 H SLV 81 2.758 11.321 1.818 1.00 0.00 +ATOM 243 H1 SLV 81 1.560 11.812 0.988 1.00 0.00 +ATOM 244 O SLV 82 1.530 8.624 15.632 1.00 0.00 +ATOM 245 H SLV 82 1.579 8.701 14.632 1.00 0.00 +ATOM 246 H1 SLV 82 2.420 8.833 16.010 1.00 0.00 +ATOM 247 O SLV 83 14.647 11.821 14.193 1.00 0.00 +ATOM 248 H SLV 83 15.000 10.951 13.916 1.00 0.00 +ATOM 249 H1 SLV 83 14.631 11.674 15.173 1.00 0.00 +ATOM 250 O SLV 84 9.078 3.592 11.455 1.00 0.00 +ATOM 251 H SLV 84 8.216 3.110 11.237 1.00 0.00 +ATOM 252 H1 SLV 84 9.281 4.173 10.759 1.00 0.00 +ATOM 253 O SLV 85 7.544 9.065 8.210 1.00 0.00 +ATOM 254 H SLV 85 7.349 8.319 7.556 1.00 0.00 +ATOM 255 H1 SLV 85 7.072 8.663 8.978 1.00 0.00 +ATOM 256 O SLV 86 0.590 4.975 8.715 1.00 0.00 +ATOM 257 H SLV 86 0.928 4.010 8.726 1.00 0.00 +ATOM 258 H1 SLV 86 15.967 5.123 9.385 1.00 0.00 +ATOM 259 O SLV 87 1.752 5.351 12.985 1.00 0.00 +ATOM 260 H SLV 87 1.812 5.542 13.978 1.00 0.00 +ATOM 261 H1 SLV 87 1.710 6.305 12.676 1.00 0.00 +ATOM 262 O SLV 88 3.091 13.334 6.460 1.00 0.00 +ATOM 263 H SLV 88 3.924 13.654 6.061 1.00 0.00 +ATOM 264 H1 SLV 88 2.955 12.509 5.953 1.00 0.00 +ATOM 265 O SLV 89 0.182 3.231 0.662 1.00 0.00 +ATOM 266 H SLV 89 15.547 2.961 1.306 1.00 0.00 +ATOM 267 H1 SLV 89 0.432 4.134 0.969 1.00 0.00 +ATOM 268 O SLV 90 11.028 14.195 1.848 1.00 0.00 +ATOM 269 H SLV 90 10.068 14.090 1.523 1.00 0.00 +ATOM 270 H1 SLV 90 11.592 14.059 1.030 1.00 0.00 +ATOM 271 O SLV 91 13.043 8.430 9.528 1.00 0.00 +ATOM 272 H SLV 91 13.782 8.040 8.954 1.00 0.00 +ATOM 273 H1 SLV 91 12.298 8.500 8.857 1.00 0.00 +ATOM 274 O SLV 92 16.020 5.515 3.254 1.00 0.00 +ATOM 275 H SLV 92 15.012 5.439 3.202 1.00 0.00 +ATOM 276 H1 SLV 92 0.177 4.730 3.844 1.00 0.00 +ATOM 277 O SLV 93 6.248 7.378 9.814 1.00 0.00 +ATOM 278 H SLV 93 5.778 8.204 10.108 1.00 0.00 +ATOM 279 H1 SLV 93 5.457 6.768 9.577 1.00 0.00 +ATOM 280 O SLV 94 7.572 10.110 14.506 1.00 0.00 +ATOM 281 H SLV 94 7.102 9.571 13.793 1.00 0.00 +ATOM 282 H1 SLV 94 8.511 10.203 14.186 1.00 0.00 +ATOM 283 O SLV 95 7.926 12.152 4.681 1.00 0.00 +ATOM 284 H SLV 95 8.761 11.910 5.115 1.00 0.00 +ATOM 285 H1 SLV 95 7.268 11.520 5.005 1.00 0.00 +ATOM 286 O SLV 96 5.467 6.784 15.209 1.00 0.00 +ATOM 287 H SLV 96 6.190 6.277 14.790 1.00 0.00 +ATOM 288 H1 SLV 96 5.792 7.042 0.083 1.00 0.00 +ATOM 289 O SLV 97 9.005 1.327 7.267 1.00 0.00 +ATOM 290 H SLV 97 8.404 1.676 6.565 1.00 0.00 +ATOM 291 H1 SLV 97 8.670 1.737 8.094 1.00 0.00 +ATOM 292 O SLV 98 14.046 6.909 0.543 1.00 0.00 +ATOM 293 H SLV 98 14.697 6.219 0.348 1.00 0.00 +ATOM 294 H1 SLV 98 13.149 6.439 0.593 1.00 0.00 +ATOM 295 O SLV 99 4.902 9.972 4.724 1.00 0.00 +ATOM 296 H SLV 99 4.508 9.108 5.039 1.00 0.00 +ATOM 297 H1 SLV 99 4.090 10.524 4.847 1.00 0.00 +ATOM 298 O SLV 100 1.449 1.981 14.370 1.00 0.00 +ATOM 299 H SLV 100 0.881 2.601 14.853 1.00 0.00 +ATOM 300 H1 SLV 100 1.241 1.173 14.777 1.00 0.00 +ATOM 301 C URA 101 11.015 10.983 13.466 1.00 0.00 +ATOM 302 O URA 101 10.150 10.138 13.634 1.00 0.00 +ATOM 303 N URA 101 11.947 10.821 12.469 1.00 0.00 +ATOM 304 N1 URA 101 11.053 12.087 14.236 1.00 0.00 +ATOM 305 H URA 101 12.596 11.579 12.367 1.00 0.00 +ATOM 306 H1 URA 101 12.327 9.891 12.334 1.00 0.00 +ATOM 307 H2 URA 101 10.194 12.502 14.609 1.00 0.00 +ATOM 308 H3 URA 101 11.882 12.662 14.339 1.00 0.00 +ATOM 309 C URA 102 4.121 0.792 2.686 1.00 0.00 +ATOM 310 O URA 102 3.516 15.960 2.116 1.00 0.00 +ATOM 311 N URA 102 3.802 2.140 2.413 1.00 0.00 +ATOM 312 N1 URA 102 4.617 0.431 3.965 1.00 0.00 +ATOM 313 H URA 102 3.094 2.174 1.698 1.00 0.00 +ATOM 314 H1 URA 102 3.658 2.730 3.232 1.00 0.00 +ATOM 315 H2 URA 102 4.672 15.510 4.172 1.00 0.00 +ATOM 316 H3 URA 102 4.571 1.017 4.784 1.00 0.00 +ATOM 317 C URA 103 13.251 2.815 2.498 1.00 0.00 +ATOM 318 O URA 103 13.382 3.825 1.824 1.00 0.00 +ATOM 319 N URA 103 13.517 2.979 3.888 1.00 0.00 +ATOM 320 N1 URA 103 13.796 1.682 1.965 1.00 0.00 +ATOM 321 H URA 103 14.220 2.384 4.351 1.00 0.00 +ATOM 322 H1 URA 103 13.427 3.890 4.303 1.00 0.00 +ATOM 323 H2 URA 103 14.150 0.920 2.492 1.00 0.00 +ATOM 324 H3 URA 103 14.088 1.642 0.991 1.00 0.00 +ATOM 325 C URA 104 10.875 12.263 5.899 1.00 0.00 +ATOM 326 O URA 104 10.446 11.147 5.723 1.00 0.00 +ATOM 327 N URA 104 11.426 12.751 4.726 1.00 0.00 +ATOM 328 N1 URA 104 11.635 12.456 7.037 1.00 0.00 +ATOM 329 H URA 104 12.038 13.570 4.810 1.00 0.00 +ATOM 330 H1 URA 104 10.988 12.704 3.835 1.00 0.00 +ATOM 331 H2 URA 104 12.272 13.213 7.110 1.00 0.00 +ATOM 332 H3 URA 104 11.330 11.860 7.829 1.00 0.00 +ATOM 333 C URA 105 12.213 3.797 8.432 1.00 0.00 +ATOM 334 O URA 105 12.699 3.034 9.215 1.00 0.00 +ATOM 335 N URA 105 11.800 3.347 7.207 1.00 0.00 +ATOM 336 N1 URA 105 11.676 5.015 8.868 1.00 0.00 +ATOM 337 H URA 105 10.989 3.760 6.760 1.00 0.00 +ATOM 338 H1 URA 105 12.036 2.400 6.895 1.00 0.00 +ATOM 339 H2 URA 105 11.685 5.350 9.816 1.00 0.00 +ATOM 340 H3 URA 105 11.111 5.492 8.184 1.00 0.00 +ATOM 341 C URA 106 2.604 7.457 6.392 1.00 0.00 +ATOM 342 O URA 106 3.645 7.516 5.756 1.00 0.00 +ATOM 343 N URA 106 1.444 7.171 5.671 1.00 0.00 +ATOM 344 N1 URA 106 2.418 8.288 7.492 1.00 0.00 +ATOM 345 H URA 106 0.529 7.181 6.073 1.00 0.00 +ATOM 346 H1 URA 106 1.479 7.420 4.672 1.00 0.00 +ATOM 347 H2 URA 106 3.126 8.814 7.972 1.00 0.00 +ATOM 348 H3 URA 106 1.470 8.294 7.841 1.00 0.00 +ATOM 349 C URA 107 7.308 13.548 7.519 1.00 0.00 +ATOM 350 O URA 107 6.166 13.076 7.570 1.00 0.00 +ATOM 351 N URA 107 8.407 12.774 7.865 1.00 0.00 +ATOM 352 N1 URA 107 7.537 14.894 7.925 1.00 0.00 +ATOM 353 H URA 107 8.444 11.767 7.737 1.00 0.00 +ATOM 354 H1 URA 107 9.141 13.283 8.341 1.00 0.00 +ATOM 355 H2 URA 107 8.469 15.196 8.213 1.00 0.00 +ATOM 356 H3 URA 107 6.768 15.552 7.926 1.00 0.00 +ATOM 357 C URA 108 3.708 14.878 14.665 1.00 0.00 +ATOM 358 O URA 108 3.483 14.415 13.562 1.00 0.00 +ATOM 359 N URA 108 4.743 15.864 14.727 1.00 0.00 +ATOM 360 N1 URA 108 2.665 14.849 15.590 1.00 0.00 +ATOM 361 H URA 108 5.227 0.164 13.895 1.00 0.00 +ATOM 362 H1 URA 108 5.112 0.101 15.610 1.00 0.00 +ATOM 363 H2 URA 108 2.820 15.025 0.515 1.00 0.00 +ATOM 364 H3 URA 108 1.824 14.433 15.224 1.00 0.00 +ATOM 365 C URA 109 10.965 9.598 2.116 1.00 0.00 +ATOM 366 O URA 109 10.409 10.737 2.158 1.00 0.00 +ATOM 367 N URA 109 11.830 9.241 3.066 1.00 0.00 +ATOM 368 N1 URA 109 11.536 9.188 0.862 1.00 0.00 +ATOM 369 H URA 109 12.518 8.519 2.881 1.00 0.00 +ATOM 370 H1 URA 109 11.669 9.603 3.993 1.00 0.00 +ATOM 371 H2 URA 109 11.321 9.834 0.122 1.00 0.00 +ATOM 372 H3 URA 109 12.376 8.619 0.802 1.00 0.00 +ATOM 373 C URA 110 14.746 8.316 12.899 1.00 0.00 +ATOM 374 O URA 110 15.204 9.166 13.617 1.00 0.00 +ATOM 375 N URA 110 13.406 7.982 12.955 1.00 0.00 +ATOM 376 N1 URA 110 15.539 7.558 12.033 1.00 0.00 +ATOM 377 H URA 110 12.894 8.609 13.546 1.00 0.00 +ATOM 378 H1 URA 110 12.929 7.386 12.279 1.00 0.00 +ATOM 379 H2 URA 110 0.314 8.074 11.833 1.00 0.00 +ATOM 380 H3 URA 110 15.254 6.674 11.623 1.00 0.00 +ATOM 381 C URA 111 2.834 10.485 13.282 1.00 0.00 +ATOM 382 O URA 111 3.119 9.279 13.268 1.00 0.00 +ATOM 383 N URA 111 3.296 11.326 14.272 1.00 0.00 +ATOM 384 N1 URA 111 1.768 10.867 12.541 1.00 0.00 +ATOM 385 H URA 111 3.225 12.357 14.122 1.00 0.00 +ATOM 386 H1 URA 111 4.037 11.115 14.907 1.00 0.00 +ATOM 387 H2 URA 111 1.318 10.087 12.115 1.00 0.00 +ATOM 388 H3 URA 111 1.297 11.733 12.789 1.00 0.00 +ATOM 389 C URA 112 10.386 7.641 5.285 1.00 0.00 +ATOM 390 O URA 112 11.098 7.661 6.274 1.00 0.00 +ATOM 391 N URA 112 9.341 8.512 5.131 1.00 0.00 +ATOM 392 N1 URA 112 10.568 6.681 4.294 1.00 0.00 +ATOM 393 H URA 112 9.176 9.242 5.797 1.00 0.00 +ATOM 394 H1 URA 112 8.776 8.413 4.279 1.00 0.00 +ATOM 395 H2 URA 112 9.801 6.304 3.805 1.00 0.00 +ATOM 396 H3 URA 112 11.337 6.004 4.432 1.00 0.00 +ATOM 397 C URA 113 16.035 12.283 7.337 1.00 0.00 +ATOM 398 O URA 113 0.429 11.271 7.770 1.00 0.00 +ATOM 399 N URA 113 15.989 13.420 8.049 1.00 0.00 +ATOM 400 N1 URA 113 15.067 12.309 6.264 1.00 0.00 +ATOM 401 H URA 113 0.209 13.463 9.023 1.00 0.00 +ATOM 402 H1 URA 113 15.276 14.031 7.682 1.00 0.00 +ATOM 403 H2 URA 113 14.346 13.005 6.106 1.00 0.00 +ATOM 404 H3 URA 113 14.817 11.391 5.890 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 1.25000 step= 2500 +REMARK THIS IS A SIMULATION BOX +CRYST1 16.065 16.065 16.065 90.00 90.00 90.00 P 1 1 +MODEL 6 +ATOM 1 O SLV 1 3.655 0.831 11.463 1.00 0.00 +ATOM 2 H SLV 1 3.758 0.269 12.241 1.00 0.00 +ATOM 3 H1 SLV 1 3.813 1.725 11.863 1.00 0.00 +ATOM 4 O SLV 2 8.649 16.027 0.098 1.00 0.00 +ATOM 5 H SLV 2 8.777 15.059 0.320 1.00 0.00 +ATOM 6 H1 SLV 2 8.372 0.394 0.969 1.00 0.00 +ATOM 7 O SLV 3 3.245 4.603 15.766 1.00 0.00 +ATOM 8 H SLV 3 4.251 4.723 15.708 1.00 0.00 +ATOM 9 H1 SLV 3 3.044 4.319 14.839 1.00 0.00 +ATOM 10 O SLV 4 13.071 14.006 13.851 1.00 0.00 +ATOM 11 H SLV 4 13.657 13.259 14.013 1.00 0.00 +ATOM 12 H1 SLV 4 13.565 14.830 13.675 1.00 0.00 +ATOM 13 O SLV 5 3.179 14.390 8.771 1.00 0.00 +ATOM 14 H SLV 5 2.305 14.462 9.237 1.00 0.00 +ATOM 15 H1 SLV 5 3.291 15.336 8.466 1.00 0.00 +ATOM 16 O SLV 6 3.170 4.207 10.826 1.00 0.00 +ATOM 17 H SLV 6 3.656 3.864 10.009 1.00 0.00 +ATOM 18 H1 SLV 6 2.937 5.199 10.688 1.00 0.00 +ATOM 19 O SLV 7 8.960 12.978 15.956 1.00 0.00 +ATOM 20 H SLV 7 8.955 13.069 14.977 1.00 0.00 +ATOM 21 H1 SLV 7 8.795 12.017 0.070 1.00 0.00 +ATOM 22 O SLV 8 13.939 9.072 6.398 1.00 0.00 +ATOM 23 H SLV 8 14.453 9.754 5.940 1.00 0.00 +ATOM 24 H1 SLV 8 13.041 9.100 6.021 1.00 0.00 +ATOM 25 O SLV 9 12.055 0.826 14.363 1.00 0.00 +ATOM 26 H SLV 9 11.834 1.395 13.590 1.00 0.00 +ATOM 27 H1 SLV 9 11.874 16.000 14.046 1.00 0.00 +ATOM 28 O SLV 10 0.052 0.733 4.153 1.00 0.00 +ATOM 29 H SLV 10 0.411 0.220 3.399 1.00 0.00 +ATOM 30 H1 SLV 10 15.472 0.145 4.601 1.00 0.00 +ATOM 31 O SLV 11 4.976 6.778 3.463 1.00 0.00 +ATOM 32 H SLV 11 4.125 6.513 3.021 1.00 0.00 +ATOM 33 H1 SLV 11 4.758 7.407 4.211 1.00 0.00 +ATOM 34 O SLV 12 10.597 15.741 6.815 1.00 0.00 +ATOM 35 H SLV 12 9.857 0.223 7.183 1.00 0.00 +ATOM 36 H1 SLV 12 10.423 15.857 5.835 1.00 0.00 +ATOM 37 O SLV 13 3.568 5.223 8.149 1.00 0.00 +ATOM 38 H SLV 13 2.690 5.656 8.395 1.00 0.00 +ATOM 39 H1 SLV 13 3.196 4.417 7.720 1.00 0.00 +ATOM 40 O SLV 14 10.850 5.602 0.152 1.00 0.00 +ATOM 41 H SLV 14 10.705 4.662 15.930 1.00 0.00 +ATOM 42 H1 SLV 14 10.486 6.140 15.435 1.00 0.00 +ATOM 43 O SLV 15 15.139 10.436 4.542 1.00 0.00 +ATOM 44 H SLV 15 15.743 10.258 5.290 1.00 0.00 +ATOM 45 H1 SLV 15 15.174 9.693 3.944 1.00 0.00 +ATOM 46 O SLV 16 6.944 2.609 15.900 1.00 0.00 +ATOM 47 H SLV 16 6.693 3.515 0.100 1.00 0.00 +ATOM 48 H1 SLV 16 7.269 2.780 14.966 1.00 0.00 +ATOM 49 O SLV 17 11.096 9.054 8.651 1.00 0.00 +ATOM 50 H SLV 17 10.222 9.487 8.590 1.00 0.00 +ATOM 51 H1 SLV 17 11.429 8.906 7.712 1.00 0.00 +ATOM 52 O SLV 18 2.677 5.973 2.082 1.00 0.00 +ATOM 53 H SLV 18 2.793 5.634 1.178 1.00 0.00 +ATOM 54 H1 SLV 18 1.697 5.913 2.161 1.00 0.00 +ATOM 55 O SLV 19 14.731 9.933 0.406 1.00 0.00 +ATOM 56 H SLV 19 14.870 8.991 0.170 1.00 0.00 +ATOM 57 H1 SLV 19 15.643 10.294 0.618 1.00 0.00 +ATOM 58 O SLV 20 4.112 9.406 10.085 1.00 0.00 +ATOM 59 H SLV 20 3.808 10.124 9.472 1.00 0.00 +ATOM 60 H1 SLV 20 4.554 9.934 10.781 1.00 0.00 +ATOM 61 O SLV 21 6.639 7.326 6.181 1.00 0.00 +ATOM 62 H SLV 21 7.044 6.635 6.766 1.00 0.00 +ATOM 63 H1 SLV 21 5.794 6.920 5.892 1.00 0.00 +ATOM 64 O SLV 22 12.951 0.282 10.461 1.00 0.00 +ATOM 65 H SLV 22 13.723 0.503 11.089 1.00 0.00 +ATOM 66 H1 SLV 22 12.489 1.166 10.376 1.00 0.00 +ATOM 67 O SLV 23 5.338 2.836 8.446 1.00 0.00 +ATOM 68 H SLV 23 6.001 2.752 7.679 1.00 0.00 +ATOM 69 H1 SLV 23 5.091 3.784 8.311 1.00 0.00 +ATOM 70 O SLV 24 3.725 12.203 1.857 1.00 0.00 +ATOM 71 H SLV 24 3.717 12.307 2.820 1.00 0.00 +ATOM 72 H1 SLV 24 4.614 11.832 1.567 1.00 0.00 +ATOM 73 O SLV 25 13.587 6.164 5.534 1.00 0.00 +ATOM 74 H SLV 25 14.183 6.387 4.856 1.00 0.00 +ATOM 75 H1 SLV 25 13.462 7.027 6.010 1.00 0.00 +ATOM 76 O SLV 26 6.528 2.320 5.473 1.00 0.00 +ATOM 77 H SLV 26 6.814 2.819 4.660 1.00 0.00 +ATOM 78 H1 SLV 26 5.604 2.233 5.365 1.00 0.00 +ATOM 79 O SLV 27 8.632 6.022 10.341 1.00 0.00 +ATOM 80 H SLV 27 7.856 6.621 10.402 1.00 0.00 +ATOM 81 H1 SLV 27 9.414 6.517 10.707 1.00 0.00 +ATOM 82 O SLV 28 13.324 0.405 5.298 1.00 0.00 +ATOM 83 H SLV 28 13.755 15.677 4.888 1.00 0.00 +ATOM 84 H1 SLV 28 13.001 0.089 6.160 1.00 0.00 +ATOM 85 O SLV 29 1.082 15.757 6.827 1.00 0.00 +ATOM 86 H SLV 29 1.722 0.176 7.392 1.00 0.00 +ATOM 87 H1 SLV 29 1.714 15.120 6.421 1.00 0.00 +ATOM 88 O SLV 30 14.698 0.433 12.536 1.00 0.00 +ATOM 89 H SLV 30 14.607 1.107 13.201 1.00 0.00 +ATOM 90 H1 SLV 30 15.604 0.670 12.321 1.00 0.00 +ATOM 91 O SLV 31 8.759 6.571 2.282 1.00 0.00 +ATOM 92 H SLV 31 8.193 7.202 1.804 1.00 0.00 +ATOM 93 H1 SLV 31 9.267 6.157 1.528 1.00 0.00 +ATOM 94 O SLV 32 0.716 3.349 4.879 1.00 0.00 +ATOM 95 H SLV 32 0.033 3.314 5.609 1.00 0.00 +ATOM 96 H1 SLV 32 0.538 2.458 4.527 1.00 0.00 +ATOM 97 O SLV 33 12.904 14.883 7.996 1.00 0.00 +ATOM 98 H SLV 33 12.054 14.868 7.464 1.00 0.00 +ATOM 99 H1 SLV 33 12.381 15.006 8.825 1.00 0.00 +ATOM 100 O SLV 34 6.313 1.775 11.402 1.00 0.00 +ATOM 101 H SLV 34 5.773 1.966 10.651 1.00 0.00 +ATOM 102 H1 SLV 34 6.396 0.777 11.386 1.00 0.00 +ATOM 103 O SLV 35 7.470 4.352 3.870 1.00 0.00 +ATOM 104 H SLV 35 6.681 4.935 4.059 1.00 0.00 +ATOM 105 H1 SLV 35 8.073 4.908 3.317 1.00 0.00 +ATOM 106 O SLV 36 8.288 12.526 11.401 1.00 0.00 +ATOM 107 H SLV 36 8.671 12.653 10.543 1.00 0.00 +ATOM 108 H1 SLV 36 8.587 13.321 11.914 1.00 0.00 +ATOM 109 O SLV 37 6.033 14.853 11.306 1.00 0.00 +ATOM 110 H SLV 37 5.709 13.961 11.630 1.00 0.00 +ATOM 111 H1 SLV 37 5.351 15.169 10.643 1.00 0.00 +ATOM 112 O SLV 38 3.711 8.672 0.847 1.00 0.00 +ATOM 113 H SLV 38 4.105 9.547 1.119 1.00 0.00 +ATOM 114 H1 SLV 38 4.485 8.125 0.683 1.00 0.00 +ATOM 115 O SLV 39 10.393 16.001 4.070 1.00 0.00 +ATOM 116 H SLV 39 10.345 15.165 3.526 1.00 0.00 +ATOM 117 H1 SLV 39 10.497 0.619 3.417 1.00 0.00 +ATOM 118 O SLV 40 14.745 8.147 3.055 1.00 0.00 +ATOM 119 H SLV 40 15.690 7.785 2.971 1.00 0.00 +ATOM 120 H1 SLV 40 14.311 7.822 2.211 1.00 0.00 +ATOM 121 O SLV 41 1.752 12.931 11.784 1.00 0.00 +ATOM 122 H SLV 41 2.585 12.820 12.301 1.00 0.00 +ATOM 123 H1 SLV 41 1.850 12.314 11.019 1.00 0.00 +ATOM 124 O SLV 42 8.481 1.868 2.327 1.00 0.00 +ATOM 125 H SLV 42 7.881 1.990 1.539 1.00 0.00 +ATOM 126 H1 SLV 42 8.228 2.668 2.853 1.00 0.00 +ATOM 127 O SLV 43 0.652 9.120 9.518 1.00 0.00 +ATOM 128 H SLV 43 15.837 8.686 9.533 1.00 0.00 +ATOM 129 H1 SLV 43 0.556 9.873 8.878 1.00 0.00 +ATOM 130 O SLV 44 8.416 14.938 13.383 1.00 0.00 +ATOM 131 H SLV 44 8.643 15.614 14.125 1.00 0.00 +ATOM 132 H1 SLV 44 8.777 15.402 12.579 1.00 0.00 +ATOM 133 O SLV 45 15.648 4.256 12.913 1.00 0.00 +ATOM 134 H SLV 45 0.280 4.909 13.180 1.00 0.00 +ATOM 135 H1 SLV 45 0.011 3.689 12.235 1.00 0.00 +ATOM 136 O SLV 46 5.670 12.120 10.601 1.00 0.00 +ATOM 137 H SLV 46 5.510 12.148 9.632 1.00 0.00 +ATOM 138 H1 SLV 46 6.645 12.312 10.681 1.00 0.00 +ATOM 139 O SLV 47 10.792 7.707 11.084 1.00 0.00 +ATOM 140 H SLV 47 10.805 8.299 11.871 1.00 0.00 +ATOM 141 H1 SLV 47 10.884 8.305 10.277 1.00 0.00 +ATOM 142 O SLV 48 7.269 6.646 13.256 1.00 0.00 +ATOM 143 H SLV 48 7.729 5.966 12.763 1.00 0.00 +ATOM 144 H1 SLV 48 7.125 7.361 12.579 1.00 0.00 +ATOM 145 O SLV 49 5.837 11.231 0.575 1.00 0.00 +ATOM 146 H SLV 49 6.281 11.275 15.784 1.00 0.00 +ATOM 147 H1 SLV 49 6.579 11.043 1.242 1.00 0.00 +ATOM 148 O SLV 50 15.165 0.807 8.704 1.00 0.00 +ATOM 149 H SLV 50 14.379 0.287 9.023 1.00 0.00 +ATOM 150 H1 SLV 50 15.568 0.238 7.977 1.00 0.00 +ATOM 151 O SLV 51 14.942 2.665 6.653 1.00 0.00 +ATOM 152 H SLV 51 14.260 2.021 6.326 1.00 0.00 +ATOM 153 H1 SLV 51 15.201 2.280 7.491 1.00 0.00 +ATOM 154 O SLV 52 10.665 11.951 9.665 1.00 0.00 +ATOM 155 H SLV 52 11.141 11.206 10.100 1.00 0.00 +ATOM 156 H1 SLV 52 10.741 12.596 10.379 1.00 0.00 +ATOM 157 O SLV 53 11.348 13.889 11.409 1.00 0.00 +ATOM 158 H SLV 53 10.917 14.731 11.190 1.00 0.00 +ATOM 159 H1 SLV 53 11.436 13.964 12.339 1.00 0.00 +ATOM 160 O SLV 54 9.442 7.292 14.515 1.00 0.00 +ATOM 161 H SLV 54 9.537 8.282 14.390 1.00 0.00 +ATOM 162 H1 SLV 54 8.533 7.078 14.184 1.00 0.00 +ATOM 163 O SLV 55 7.787 10.515 2.221 1.00 0.00 +ATOM 164 H SLV 55 7.820 10.877 3.168 1.00 0.00 +ATOM 165 H1 SLV 55 8.705 10.480 1.848 1.00 0.00 +ATOM 166 O SLV 56 5.634 14.522 5.173 1.00 0.00 +ATOM 167 H SLV 56 6.490 14.117 4.936 1.00 0.00 +ATOM 168 H1 SLV 56 5.565 15.390 4.768 1.00 0.00 +ATOM 169 O SLV 57 10.714 4.038 3.060 1.00 0.00 +ATOM 170 H SLV 57 11.627 4.410 3.019 1.00 0.00 +ATOM 171 H1 SLV 57 10.583 3.697 2.173 1.00 0.00 +ATOM 172 O SLV 58 6.832 3.585 13.294 1.00 0.00 +ATOM 173 H SLV 58 7.036 2.941 12.558 1.00 0.00 +ATOM 174 H1 SLV 58 5.857 3.638 13.106 1.00 0.00 +ATOM 175 O SLV 59 7.899 5.444 7.728 1.00 0.00 +ATOM 176 H SLV 59 8.733 5.198 7.286 1.00 0.00 +ATOM 177 H1 SLV 59 8.123 5.597 8.648 1.00 0.00 +ATOM 178 O SLV 60 2.338 6.748 10.843 1.00 0.00 +ATOM 179 H SLV 60 3.014 7.465 10.853 1.00 0.00 +ATOM 180 H1 SLV 60 1.567 7.241 10.462 1.00 0.00 +ATOM 181 O SLV 61 9.727 3.614 5.841 1.00 0.00 +ATOM 182 H SLV 61 8.876 4.054 5.624 1.00 0.00 +ATOM 183 H1 SLV 61 10.028 3.258 4.967 1.00 0.00 +ATOM 184 O SLV 62 1.690 8.723 2.933 1.00 0.00 +ATOM 185 H SLV 62 1.461 9.385 2.204 1.00 0.00 +ATOM 186 H1 SLV 62 2.272 8.035 2.508 1.00 0.00 +ATOM 187 O SLV 63 3.219 1.063 8.620 1.00 0.00 +ATOM 188 H SLV 63 4.160 1.346 8.400 1.00 0.00 +ATOM 189 H1 SLV 63 3.255 0.817 9.566 1.00 0.00 +ATOM 190 O SLV 64 6.499 7.976 1.204 1.00 0.00 +ATOM 191 H SLV 64 6.858 8.786 1.561 1.00 0.00 +ATOM 192 H1 SLV 64 6.118 7.570 2.039 1.00 0.00 +ATOM 193 O SLV 65 1.151 14.028 3.239 1.00 0.00 +ATOM 194 H SLV 65 1.559 13.168 2.876 1.00 0.00 +ATOM 195 H1 SLV 65 1.944 14.482 3.641 1.00 0.00 +ATOM 196 O SLV 66 11.333 2.154 12.105 1.00 0.00 +ATOM 197 H SLV 66 11.983 2.862 12.022 1.00 0.00 +ATOM 198 H1 SLV 66 10.538 2.535 11.708 1.00 0.00 +ATOM 199 O SLV 67 8.789 15.896 10.621 1.00 0.00 +ATOM 200 H SLV 67 7.864 15.667 10.596 1.00 0.00 +ATOM 201 H1 SLV 67 8.888 0.823 10.681 1.00 0.00 +ATOM 202 O SLV 68 3.375 2.872 13.273 1.00 0.00 +ATOM 203 H SLV 68 3.569 3.478 12.526 1.00 0.00 +ATOM 204 H1 SLV 68 2.487 2.648 13.073 1.00 0.00 +ATOM 205 O SLV 69 3.869 11.428 8.212 1.00 0.00 +ATOM 206 H SLV 69 4.565 11.611 7.518 1.00 0.00 +ATOM 207 H1 SLV 69 3.624 12.327 8.540 1.00 0.00 +ATOM 208 O SLV 70 15.827 5.783 15.903 1.00 0.00 +ATOM 209 H SLV 70 0.414 6.486 15.605 1.00 0.00 +ATOM 210 H1 SLV 70 16.024 4.992 15.341 1.00 0.00 +ATOM 211 O SLV 71 2.389 11.169 4.790 1.00 0.00 +ATOM 212 H SLV 71 2.797 10.357 5.122 1.00 0.00 +ATOM 213 H1 SLV 71 1.754 10.833 4.178 1.00 0.00 +ATOM 214 O SLV 72 13.477 12.454 1.693 1.00 0.00 +ATOM 215 H SLV 72 13.680 12.313 0.758 1.00 0.00 +ATOM 216 H1 SLV 72 13.793 11.688 2.169 1.00 0.00 +ATOM 217 O SLV 73 10.379 2.614 0.111 1.00 0.00 +ATOM 218 H SLV 73 9.886 1.889 0.646 1.00 0.00 +ATOM 219 H1 SLV 73 10.858 1.987 15.591 1.00 0.00 +ATOM 220 O SLV 74 0.371 13.290 0.376 1.00 0.00 +ATOM 221 H SLV 74 15.688 13.773 0.781 1.00 0.00 +ATOM 222 H1 SLV 74 0.445 13.710 15.524 1.00 0.00 +ATOM 223 O SLV 75 12.955 4.632 11.860 1.00 0.00 +ATOM 224 H SLV 75 13.790 4.339 12.282 1.00 0.00 +ATOM 225 H1 SLV 75 13.048 4.476 10.878 1.00 0.00 +ATOM 226 O SLV 76 0.312 14.568 13.996 1.00 0.00 +ATOM 227 H SLV 76 0.874 14.202 13.253 1.00 0.00 +ATOM 228 H1 SLV 76 15.843 15.191 13.443 1.00 0.00 +ATOM 229 O SLV 77 0.346 2.851 10.029 1.00 0.00 +ATOM 230 H SLV 77 1.177 2.680 9.513 1.00 0.00 +ATOM 231 H1 SLV 77 15.823 2.122 9.733 1.00 0.00 +ATOM 232 O SLV 78 7.688 9.648 11.665 1.00 0.00 +ATOM 233 H SLV 78 8.028 10.381 11.071 1.00 0.00 +ATOM 234 H1 SLV 78 6.868 10.089 12.009 1.00 0.00 +ATOM 235 O SLV 79 14.541 14.340 3.821 1.00 0.00 +ATOM 236 H SLV 79 14.134 13.730 3.185 1.00 0.00 +ATOM 237 H1 SLV 79 15.523 14.120 3.755 1.00 0.00 +ATOM 238 O SLV 80 3.603 3.252 5.588 1.00 0.00 +ATOM 239 H SLV 80 3.824 3.512 4.679 1.00 0.00 +ATOM 240 H1 SLV 80 2.680 3.439 5.607 1.00 0.00 +ATOM 241 O SLV 81 1.282 10.942 1.248 1.00 0.00 +ATOM 242 H SLV 81 2.206 11.330 1.131 1.00 0.00 +ATOM 243 H1 SLV 81 0.807 11.833 1.090 1.00 0.00 +ATOM 244 O SLV 82 1.626 7.855 15.244 1.00 0.00 +ATOM 245 H SLV 82 1.532 8.841 15.241 1.00 0.00 +ATOM 246 H1 SLV 82 2.194 7.817 16.047 1.00 0.00 +ATOM 247 O SLV 83 14.411 11.413 14.194 1.00 0.00 +ATOM 248 H SLV 83 14.256 10.587 13.708 1.00 0.00 +ATOM 249 H1 SLV 83 14.433 11.067 15.112 1.00 0.00 +ATOM 250 O SLV 84 9.180 2.515 10.391 1.00 0.00 +ATOM 251 H SLV 84 8.742 3.427 10.405 1.00 0.00 +ATOM 252 H1 SLV 84 8.826 2.155 9.570 1.00 0.00 +ATOM 253 O SLV 85 8.354 8.977 8.031 1.00 0.00 +ATOM 254 H SLV 85 7.859 8.862 7.174 1.00 0.00 +ATOM 255 H1 SLV 85 8.191 8.170 8.548 1.00 0.00 +ATOM 256 O SLV 86 0.556 5.195 8.746 1.00 0.00 +ATOM 257 H SLV 86 0.112 4.451 9.245 1.00 0.00 +ATOM 258 H1 SLV 86 15.917 5.835 8.811 1.00 0.00 +ATOM 259 O SLV 87 1.507 5.893 13.444 1.00 0.00 +ATOM 260 H SLV 87 1.651 6.702 13.980 1.00 0.00 +ATOM 261 H1 SLV 87 1.947 5.945 12.585 1.00 0.00 +ATOM 262 O SLV 88 2.832 14.020 5.543 1.00 0.00 +ATOM 263 H SLV 88 3.811 14.174 5.710 1.00 0.00 +ATOM 264 H1 SLV 88 2.749 13.040 5.540 1.00 0.00 +ATOM 265 O SLV 89 0.558 2.773 0.277 1.00 0.00 +ATOM 266 H SLV 89 15.889 3.226 0.765 1.00 0.00 +ATOM 267 H1 SLV 89 1.353 3.308 0.509 1.00 0.00 +ATOM 268 O SLV 90 10.684 13.993 2.028 1.00 0.00 +ATOM 269 H SLV 90 9.864 13.560 1.675 1.00 0.00 +ATOM 270 H1 SLV 90 11.464 13.510 1.702 1.00 0.00 +ATOM 271 O SLV 91 13.733 8.594 9.328 1.00 0.00 +ATOM 272 H SLV 91 13.972 8.831 8.404 1.00 0.00 +ATOM 273 H1 SLV 91 12.770 8.774 9.404 1.00 0.00 +ATOM 274 O SLV 92 0.087 5.682 2.950 1.00 0.00 +ATOM 275 H SLV 92 15.446 5.169 2.479 1.00 0.00 +ATOM 276 H1 SLV 92 0.386 5.086 3.620 1.00 0.00 +ATOM 277 O SLV 93 6.098 7.203 9.834 1.00 0.00 +ATOM 278 H SLV 93 5.603 8.002 9.985 1.00 0.00 +ATOM 279 H1 SLV 93 5.593 6.686 9.146 1.00 0.00 +ATOM 280 O SLV 94 7.673 10.328 14.732 1.00 0.00 +ATOM 281 H SLV 94 7.184 9.533 14.980 1.00 0.00 +ATOM 282 H1 SLV 94 7.876 10.352 13.826 1.00 0.00 +ATOM 283 O SLV 95 7.628 12.170 4.658 1.00 0.00 +ATOM 284 H SLV 95 8.492 12.174 5.176 1.00 0.00 +ATOM 285 H1 SLV 95 7.004 11.652 5.238 1.00 0.00 +ATOM 286 O SLV 96 5.876 5.531 15.772 1.00 0.00 +ATOM 287 H SLV 96 6.389 5.805 14.978 1.00 0.00 +ATOM 288 H1 SLV 96 6.095 6.369 0.214 1.00 0.00 +ATOM 289 O SLV 97 8.305 1.849 7.488 1.00 0.00 +ATOM 290 H SLV 97 8.953 2.395 6.965 1.00 0.00 +ATOM 291 H1 SLV 97 7.580 1.743 6.791 1.00 0.00 +ATOM 292 O SLV 98 13.787 7.250 0.705 1.00 0.00 +ATOM 293 H SLV 98 14.553 6.757 0.285 1.00 0.00 +ATOM 294 H1 SLV 98 13.046 6.652 0.406 1.00 0.00 +ATOM 295 O SLV 99 6.013 10.098 6.085 1.00 0.00 +ATOM 296 H SLV 99 6.148 9.160 5.750 1.00 0.00 +ATOM 297 H1 SLV 99 5.288 10.090 6.748 1.00 0.00 +ATOM 298 O SLV 100 0.833 1.320 13.851 1.00 0.00 +ATOM 299 H SLV 100 0.652 1.585 14.779 1.00 0.00 +ATOM 300 H1 SLV 100 1.698 0.963 13.923 1.00 0.00 +ATOM 301 C URA 101 11.108 10.668 13.245 1.00 0.00 +ATOM 302 O URA 101 10.579 9.578 13.462 1.00 0.00 +ATOM 303 N URA 101 12.107 10.800 12.219 1.00 0.00 +ATOM 304 N1 URA 101 11.186 11.636 14.287 1.00 0.00 +ATOM 305 H URA 101 12.603 11.668 12.222 1.00 0.00 +ATOM 306 H1 URA 101 12.741 10.004 12.094 1.00 0.00 +ATOM 307 H2 URA 101 10.850 11.340 15.174 1.00 0.00 +ATOM 308 H3 URA 101 11.977 12.321 14.242 1.00 0.00 +ATOM 309 C URA 102 3.918 1.303 2.796 1.00 0.00 +ATOM 310 O URA 102 4.875 0.812 2.260 1.00 0.00 +ATOM 311 N URA 102 3.348 2.498 2.454 1.00 0.00 +ATOM 312 N1 URA 102 3.195 0.414 3.548 1.00 0.00 +ATOM 313 H URA 102 3.516 2.925 1.551 1.00 0.00 +ATOM 314 H1 URA 102 2.474 2.748 2.928 1.00 0.00 +ATOM 315 H2 URA 102 3.706 15.676 3.945 1.00 0.00 +ATOM 316 H3 URA 102 2.510 0.884 4.115 1.00 0.00 +ATOM 317 C URA 103 13.861 2.848 2.406 1.00 0.00 +ATOM 318 O URA 103 14.496 3.654 1.723 1.00 0.00 +ATOM 319 N URA 103 13.418 3.175 3.674 1.00 0.00 +ATOM 320 N1 URA 103 13.843 1.470 2.049 1.00 0.00 +ATOM 321 H URA 103 13.042 2.385 4.172 1.00 0.00 +ATOM 322 H1 URA 103 13.894 3.917 4.181 1.00 0.00 +ATOM 323 H2 URA 103 13.374 0.839 2.710 1.00 0.00 +ATOM 324 H3 URA 103 14.239 1.201 1.148 1.00 0.00 +ATOM 325 C URA 104 11.496 12.015 5.463 1.00 0.00 +ATOM 326 O URA 104 10.334 11.809 5.070 1.00 0.00 +ATOM 327 N URA 104 12.479 12.229 4.571 1.00 0.00 +ATOM 328 N1 URA 104 11.954 11.868 6.796 1.00 0.00 +ATOM 329 H URA 104 13.406 12.276 4.962 1.00 0.00 +ATOM 330 H1 URA 104 12.205 12.399 3.567 1.00 0.00 +ATOM 331 H2 URA 104 12.441 12.610 7.323 1.00 0.00 +ATOM 332 H3 URA 104 11.548 11.130 7.312 1.00 0.00 +ATOM 333 C URA 105 12.595 3.455 8.316 1.00 0.00 +ATOM 334 O URA 105 13.132 2.966 9.332 1.00 0.00 +ATOM 335 N URA 105 12.217 2.627 7.301 1.00 0.00 +ATOM 336 N1 URA 105 11.874 4.674 8.369 1.00 0.00 +ATOM 337 H URA 105 11.553 2.956 6.607 1.00 0.00 +ATOM 338 H1 URA 105 12.302 1.667 7.544 1.00 0.00 +ATOM 339 H2 URA 105 12.007 5.249 9.207 1.00 0.00 +ATOM 340 H3 URA 105 11.279 4.991 7.607 1.00 0.00 +ATOM 341 C URA 106 2.334 8.151 6.179 1.00 0.00 +ATOM 342 O URA 106 3.328 8.001 5.505 1.00 0.00 +ATOM 343 N URA 106 1.327 7.289 5.834 1.00 0.00 +ATOM 344 N1 URA 106 2.414 8.345 7.534 1.00 0.00 +ATOM 345 H URA 106 0.653 6.950 6.514 1.00 0.00 +ATOM 346 H1 URA 106 1.291 7.016 4.861 1.00 0.00 +ATOM 347 H2 URA 106 3.354 8.374 7.901 1.00 0.00 +ATOM 348 H3 URA 106 1.611 8.347 8.173 1.00 0.00 +ATOM 349 C URA 107 7.252 12.993 7.645 1.00 0.00 +ATOM 350 O URA 107 6.090 12.613 7.648 1.00 0.00 +ATOM 351 N URA 107 8.210 11.970 7.893 1.00 0.00 +ATOM 352 N1 URA 107 7.481 14.143 8.342 1.00 0.00 +ATOM 353 H URA 107 7.843 11.028 8.032 1.00 0.00 +ATOM 354 H1 URA 107 9.220 12.108 7.904 1.00 0.00 +ATOM 355 H2 URA 107 8.411 14.529 8.377 1.00 0.00 +ATOM 356 H3 URA 107 6.679 14.738 8.548 1.00 0.00 +ATOM 357 C URA 108 4.386 15.015 14.650 1.00 0.00 +ATOM 358 O URA 108 3.746 14.640 13.686 1.00 0.00 +ATOM 359 N URA 108 5.637 15.476 14.452 1.00 0.00 +ATOM 360 N1 URA 108 3.649 15.850 15.505 1.00 0.00 +ATOM 361 H URA 108 6.165 15.210 13.631 1.00 0.00 +ATOM 362 H1 URA 108 6.053 15.884 15.294 1.00 0.00 +ATOM 363 H2 URA 108 4.107 0.418 0.102 1.00 0.00 +ATOM 364 H3 URA 108 2.637 15.859 15.463 1.00 0.00 +ATOM 365 C URA 109 11.241 9.879 1.414 1.00 0.00 +ATOM 366 O URA 109 10.341 10.574 1.229 1.00 0.00 +ATOM 367 N URA 109 11.670 9.673 2.673 1.00 0.00 +ATOM 368 N1 URA 109 11.780 9.341 0.295 1.00 0.00 +ATOM 369 H URA 109 12.340 8.927 2.798 1.00 0.00 +ATOM 370 H1 URA 109 11.236 10.185 3.446 1.00 0.00 +ATOM 371 H2 URA 109 11.361 9.332 15.432 1.00 0.00 +ATOM 372 H3 URA 109 12.749 9.063 0.408 1.00 0.00 +ATOM 373 C URA 110 14.031 7.846 12.659 1.00 0.00 +ATOM 374 O URA 110 14.357 8.954 13.029 1.00 0.00 +ATOM 375 N URA 110 13.173 7.197 13.508 1.00 0.00 +ATOM 376 N1 URA 110 14.996 7.081 12.044 1.00 0.00 +ATOM 377 H URA 110 12.467 7.706 14.032 1.00 0.00 +ATOM 378 H1 URA 110 12.969 6.286 13.140 1.00 0.00 +ATOM 379 H2 URA 110 15.922 7.372 11.802 1.00 0.00 +ATOM 380 H3 URA 110 14.893 6.073 12.141 1.00 0.00 +ATOM 381 C URA 111 2.757 10.663 13.664 1.00 0.00 +ATOM 382 O URA 111 3.004 9.737 12.955 1.00 0.00 +ATOM 383 N URA 111 3.713 11.189 14.552 1.00 0.00 +ATOM 384 N1 URA 111 1.491 10.722 14.232 1.00 0.00 +ATOM 385 H URA 111 3.314 11.733 15.288 1.00 0.00 +ATOM 386 H1 URA 111 4.692 11.149 14.255 1.00 0.00 +ATOM 387 H2 URA 111 0.650 10.582 13.663 1.00 0.00 +ATOM 388 H3 URA 111 1.365 11.483 14.888 1.00 0.00 +ATOM 389 C URA 112 10.377 7.921 5.213 1.00 0.00 +ATOM 390 O URA 112 11.337 8.331 5.867 1.00 0.00 +ATOM 391 N URA 112 9.471 8.748 4.608 1.00 0.00 +ATOM 392 N1 URA 112 10.413 6.623 4.734 1.00 0.00 +ATOM 393 H URA 112 9.515 9.725 4.846 1.00 0.00 +ATOM 394 H1 URA 112 8.735 8.379 4.022 1.00 0.00 +ATOM 395 H2 URA 112 10.100 6.481 3.776 1.00 0.00 +ATOM 396 H3 URA 112 11.064 5.937 5.108 1.00 0.00 +ATOM 397 C URA 113 15.795 12.795 7.913 1.00 0.00 +ATOM 398 O URA 113 0.431 11.775 7.941 1.00 0.00 +ATOM 399 N URA 113 15.038 13.069 9.024 1.00 0.00 +ATOM 400 N1 URA 113 15.348 13.240 6.696 1.00 0.00 +ATOM 401 H URA 113 15.308 12.745 9.939 1.00 0.00 +ATOM 402 H1 URA 113 14.309 13.765 8.976 1.00 0.00 +ATOM 403 H2 URA 113 14.514 13.807 6.630 1.00 0.00 +ATOM 404 H3 URA 113 15.949 12.984 5.913 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 1.50000 step= 3000 +REMARK THIS IS A SIMULATION BOX +CRYST1 16.065 16.065 16.065 90.00 90.00 90.00 P 1 1 +MODEL 7 +ATOM 1 O SLV 1 3.223 0.706 11.526 1.00 0.00 +ATOM 2 H SLV 1 2.612 16.051 11.755 1.00 0.00 +ATOM 3 H1 SLV 1 4.023 0.164 11.380 1.00 0.00 +ATOM 4 O SLV 2 10.394 0.690 0.854 1.00 0.00 +ATOM 5 H SLV 2 10.133 15.817 1.022 1.00 0.00 +ATOM 6 H1 SLV 2 9.846 1.139 1.509 1.00 0.00 +ATOM 7 O SLV 3 3.779 4.642 0.052 1.00 0.00 +ATOM 8 H SLV 3 4.447 5.326 15.995 1.00 0.00 +ATOM 9 H1 SLV 3 3.795 4.119 15.308 1.00 0.00 +ATOM 10 O SLV 4 12.910 13.719 13.323 1.00 0.00 +ATOM 11 H SLV 4 13.196 12.943 13.888 1.00 0.00 +ATOM 12 H1 SLV 4 13.807 14.153 13.199 1.00 0.00 +ATOM 13 O SLV 5 3.373 14.017 8.475 1.00 0.00 +ATOM 14 H SLV 5 2.887 14.855 8.305 1.00 0.00 +ATOM 15 H1 SLV 5 3.793 13.761 7.616 1.00 0.00 +ATOM 16 O SLV 6 2.853 4.007 10.726 1.00 0.00 +ATOM 17 H SLV 6 3.161 3.824 9.826 1.00 0.00 +ATOM 18 H1 SLV 6 2.925 4.977 10.744 1.00 0.00 +ATOM 19 O SLV 7 8.043 12.112 0.110 1.00 0.00 +ATOM 20 H SLV 7 8.718 12.613 15.671 1.00 0.00 +ATOM 21 H1 SLV 7 8.105 11.202 15.728 1.00 0.00 +ATOM 22 O SLV 8 14.013 9.062 6.656 1.00 0.00 +ATOM 23 H SLV 8 14.645 8.839 5.901 1.00 0.00 +ATOM 24 H1 SLV 8 13.139 8.985 6.175 1.00 0.00 +ATOM 25 O SLV 9 12.345 1.211 14.189 1.00 0.00 +ATOM 26 H SLV 9 12.029 0.947 13.265 1.00 0.00 +ATOM 27 H1 SLV 9 11.869 0.637 14.823 1.00 0.00 +ATOM 28 O SLV 10 1.416 0.596 3.958 1.00 0.00 +ATOM 29 H SLV 10 1.233 15.738 3.654 1.00 0.00 +ATOM 30 H1 SLV 10 1.514 0.485 4.943 1.00 0.00 +ATOM 31 O SLV 11 4.681 6.865 4.307 1.00 0.00 +ATOM 32 H SLV 11 4.224 6.513 3.518 1.00 0.00 +ATOM 33 H1 SLV 11 4.023 7.569 4.502 1.00 0.00 +ATOM 34 O SLV 12 10.214 15.142 6.329 1.00 0.00 +ATOM 35 H SLV 12 9.820 15.671 5.551 1.00 0.00 +ATOM 36 H1 SLV 12 9.548 14.506 6.666 1.00 0.00 +ATOM 37 O SLV 13 4.392 5.572 8.031 1.00 0.00 +ATOM 38 H SLV 13 3.853 6.350 7.725 1.00 0.00 +ATOM 39 H1 SLV 13 4.605 5.043 7.216 1.00 0.00 +ATOM 40 O SLV 14 10.823 6.311 0.380 1.00 0.00 +ATOM 41 H SLV 14 10.839 5.351 0.327 1.00 0.00 +ATOM 42 H1 SLV 14 10.220 6.538 15.687 1.00 0.00 +ATOM 43 O SLV 15 0.046 10.789 4.824 1.00 0.00 +ATOM 44 H SLV 15 0.981 10.856 5.256 1.00 0.00 +ATOM 45 H1 SLV 15 0.126 10.160 4.088 1.00 0.00 +ATOM 46 O SLV 16 6.509 3.178 0.081 1.00 0.00 +ATOM 47 H SLV 16 5.711 3.269 0.575 1.00 0.00 +ATOM 48 H1 SLV 16 6.315 3.455 15.239 1.00 0.00 +ATOM 49 O SLV 17 10.961 9.345 8.580 1.00 0.00 +ATOM 50 H SLV 17 9.996 9.170 8.696 1.00 0.00 +ATOM 51 H1 SLV 17 11.117 8.963 7.655 1.00 0.00 +ATOM 52 O SLV 18 2.950 6.404 2.121 1.00 0.00 +ATOM 53 H SLV 18 3.251 5.773 1.439 1.00 0.00 +ATOM 54 H1 SLV 18 2.133 5.992 2.542 1.00 0.00 +ATOM 55 O SLV 19 14.795 10.461 1.098 1.00 0.00 +ATOM 56 H SLV 19 14.405 9.613 1.318 1.00 0.00 +ATOM 57 H1 SLV 19 15.676 10.426 1.493 1.00 0.00 +ATOM 58 O SLV 20 5.049 9.618 10.237 1.00 0.00 +ATOM 59 H SLV 20 4.426 10.035 9.619 1.00 0.00 +ATOM 60 H1 SLV 20 5.060 10.258 10.980 1.00 0.00 +ATOM 61 O SLV 21 6.231 7.377 6.515 1.00 0.00 +ATOM 62 H SLV 21 6.823 6.671 6.930 1.00 0.00 +ATOM 63 H1 SLV 21 5.764 6.895 5.797 1.00 0.00 +ATOM 64 O SLV 22 13.145 15.693 10.003 1.00 0.00 +ATOM 65 H SLV 22 12.467 15.193 10.489 1.00 0.00 +ATOM 66 H1 SLV 22 13.112 0.582 10.232 1.00 0.00 +ATOM 67 O SLV 23 5.844 2.970 9.389 1.00 0.00 +ATOM 68 H SLV 23 6.538 3.078 8.661 1.00 0.00 +ATOM 69 H1 SLV 23 5.364 3.813 9.441 1.00 0.00 +ATOM 70 O SLV 24 3.828 12.402 2.571 1.00 0.00 +ATOM 71 H SLV 24 3.881 13.270 2.145 1.00 0.00 +ATOM 72 H1 SLV 24 4.456 11.822 2.006 1.00 0.00 +ATOM 73 O SLV 25 13.269 5.750 4.879 1.00 0.00 +ATOM 74 H SLV 25 13.714 5.284 5.614 1.00 0.00 +ATOM 75 H1 SLV 25 13.804 6.635 4.871 1.00 0.00 +ATOM 76 O SLV 26 5.633 1.888 5.671 1.00 0.00 +ATOM 77 H SLV 26 5.896 1.762 4.703 1.00 0.00 +ATOM 78 H1 SLV 26 5.155 2.732 5.627 1.00 0.00 +ATOM 79 O SLV 27 8.679 4.707 10.173 1.00 0.00 +ATOM 80 H SLV 27 7.964 4.248 10.721 1.00 0.00 +ATOM 81 H1 SLV 27 8.989 5.433 10.761 1.00 0.00 +ATOM 82 O SLV 28 14.353 16.062 5.937 1.00 0.00 +ATOM 83 H SLV 28 13.998 15.692 5.103 1.00 0.00 +ATOM 84 H1 SLV 28 13.896 15.605 6.664 1.00 0.00 +ATOM 85 O SLV 29 1.778 16.049 6.725 1.00 0.00 +ATOM 86 H SLV 29 2.398 0.524 7.277 1.00 0.00 +ATOM 87 H1 SLV 29 2.355 15.475 6.174 1.00 0.00 +ATOM 88 O SLV 30 14.611 0.729 12.485 1.00 0.00 +ATOM 89 H SLV 30 13.738 0.828 12.939 1.00 0.00 +ATOM 90 H1 SLV 30 15.082 1.572 12.781 1.00 0.00 +ATOM 91 O SLV 31 8.886 6.338 2.305 1.00 0.00 +ATOM 92 H SLV 31 8.426 6.992 1.729 1.00 0.00 +ATOM 93 H1 SLV 31 9.787 6.259 1.898 1.00 0.00 +ATOM 94 O SLV 32 1.610 3.103 4.971 1.00 0.00 +ATOM 95 H SLV 32 1.131 2.720 5.767 1.00 0.00 +ATOM 96 H1 SLV 32 1.759 2.278 4.412 1.00 0.00 +ATOM 97 O SLV 33 12.347 14.252 7.742 1.00 0.00 +ATOM 98 H SLV 33 11.591 14.703 7.239 1.00 0.00 +ATOM 99 H1 SLV 33 12.670 14.881 8.408 1.00 0.00 +ATOM 100 O SLV 34 6.335 1.551 11.684 1.00 0.00 +ATOM 101 H SLV 34 6.115 2.260 11.056 1.00 0.00 +ATOM 102 H1 SLV 34 6.015 0.754 11.183 1.00 0.00 +ATOM 103 O SLV 35 7.112 4.706 3.748 1.00 0.00 +ATOM 104 H SLV 35 6.388 4.351 3.155 1.00 0.00 +ATOM 105 H1 SLV 35 7.469 5.541 3.356 1.00 0.00 +ATOM 106 O SLV 36 8.393 11.973 11.274 1.00 0.00 +ATOM 107 H SLV 36 9.029 11.732 10.570 1.00 0.00 +ATOM 108 H1 SLV 36 8.903 12.601 11.838 1.00 0.00 +ATOM 109 O SLV 37 5.136 15.053 10.401 1.00 0.00 +ATOM 110 H SLV 37 5.272 14.303 11.000 1.00 0.00 +ATOM 111 H1 SLV 37 4.478 14.650 9.800 1.00 0.00 +ATOM 112 O SLV 38 3.626 8.759 15.530 1.00 0.00 +ATOM 113 H SLV 38 4.033 9.399 0.081 1.00 0.00 +ATOM 114 H1 SLV 38 4.281 8.074 15.602 1.00 0.00 +ATOM 115 O SLV 39 8.669 15.584 3.841 1.00 0.00 +ATOM 116 H SLV 39 9.014 14.929 3.153 1.00 0.00 +ATOM 117 H1 SLV 39 8.273 0.235 3.262 1.00 0.00 +ATOM 118 O SLV 40 14.613 7.960 3.791 1.00 0.00 +ATOM 119 H SLV 40 15.483 8.355 3.617 1.00 0.00 +ATOM 120 H1 SLV 40 14.462 7.520 2.935 1.00 0.00 +ATOM 121 O SLV 41 1.820 13.195 10.806 1.00 0.00 +ATOM 122 H SLV 41 1.267 12.882 10.068 1.00 0.00 +ATOM 123 H1 SLV 41 2.336 12.463 11.084 1.00 0.00 +ATOM 124 O SLV 42 8.159 1.831 2.157 1.00 0.00 +ATOM 125 H SLV 42 7.725 2.377 1.498 1.00 0.00 +ATOM 126 H1 SLV 42 8.418 2.466 2.857 1.00 0.00 +ATOM 127 O SLV 43 15.939 9.240 10.660 1.00 0.00 +ATOM 128 H SLV 43 15.029 9.503 10.380 1.00 0.00 +ATOM 129 H1 SLV 43 0.163 9.942 11.286 1.00 0.00 +ATOM 130 O SLV 44 9.552 13.952 14.652 1.00 0.00 +ATOM 131 H SLV 44 10.499 13.794 14.818 1.00 0.00 +ATOM 132 H1 SLV 44 9.465 14.878 14.405 1.00 0.00 +ATOM 133 O SLV 45 15.802 4.040 12.991 1.00 0.00 +ATOM 134 H SLV 45 0.443 4.832 12.929 1.00 0.00 +ATOM 135 H1 SLV 45 16.021 3.527 12.136 1.00 0.00 +ATOM 136 O SLV 46 5.515 12.546 10.926 1.00 0.00 +ATOM 137 H SLV 46 5.405 12.718 9.967 1.00 0.00 +ATOM 138 H1 SLV 46 6.502 12.557 11.082 1.00 0.00 +ATOM 139 O SLV 47 9.984 6.859 11.359 1.00 0.00 +ATOM 140 H SLV 47 10.392 7.462 11.998 1.00 0.00 +ATOM 141 H1 SLV 47 9.866 7.455 10.592 1.00 0.00 +ATOM 142 O SLV 48 6.691 6.304 13.203 1.00 0.00 +ATOM 143 H SLV 48 6.466 5.359 13.050 1.00 0.00 +ATOM 144 H1 SLV 48 6.447 6.718 12.318 1.00 0.00 +ATOM 145 O SLV 49 5.290 11.434 0.693 1.00 0.00 +ATOM 146 H SLV 49 5.317 11.710 15.809 1.00 0.00 +ATOM 147 H1 SLV 49 6.266 11.456 0.905 1.00 0.00 +ATOM 148 O SLV 50 15.770 0.180 9.221 1.00 0.00 +ATOM 149 H SLV 50 14.884 15.936 9.513 1.00 0.00 +ATOM 150 H1 SLV 50 15.990 15.715 8.402 1.00 0.00 +ATOM 151 O SLV 51 15.620 2.287 6.763 1.00 0.00 +ATOM 152 H SLV 51 15.087 1.643 6.239 1.00 0.00 +ATOM 153 H1 SLV 51 15.928 1.738 7.488 1.00 0.00 +ATOM 154 O SLV 52 10.322 12.045 9.298 1.00 0.00 +ATOM 155 H SLV 52 10.680 11.108 9.163 1.00 0.00 +ATOM 156 H1 SLV 52 10.925 12.584 9.859 1.00 0.00 +ATOM 157 O SLV 53 10.995 13.991 11.262 1.00 0.00 +ATOM 158 H SLV 53 10.272 14.662 11.516 1.00 0.00 +ATOM 159 H1 SLV 53 11.558 13.759 12.023 1.00 0.00 +ATOM 160 O SLV 54 9.049 7.120 14.491 1.00 0.00 +ATOM 161 H SLV 54 9.287 8.038 14.179 1.00 0.00 +ATOM 162 H1 SLV 54 8.371 6.788 13.867 1.00 0.00 +ATOM 163 O SLV 55 8.428 10.462 2.515 1.00 0.00 +ATOM 164 H SLV 55 8.035 11.211 3.114 1.00 0.00 +ATOM 165 H1 SLV 55 8.797 11.029 1.787 1.00 0.00 +ATOM 166 O SLV 56 5.770 14.734 4.852 1.00 0.00 +ATOM 167 H SLV 56 6.249 14.193 4.188 1.00 0.00 +ATOM 168 H1 SLV 56 6.485 15.018 5.473 1.00 0.00 +ATOM 169 O SLV 57 11.340 3.870 2.979 1.00 0.00 +ATOM 170 H SLV 57 11.596 3.441 2.103 1.00 0.00 +ATOM 171 H1 SLV 57 12.024 4.600 3.035 1.00 0.00 +ATOM 172 O SLV 58 5.796 3.763 12.796 1.00 0.00 +ATOM 173 H SLV 58 5.985 2.773 12.696 1.00 0.00 +ATOM 174 H1 SLV 58 4.800 3.924 12.735 1.00 0.00 +ATOM 175 O SLV 59 8.230 5.542 7.296 1.00 0.00 +ATOM 176 H SLV 59 8.804 5.060 6.599 1.00 0.00 +ATOM 177 H1 SLV 59 8.546 5.225 8.164 1.00 0.00 +ATOM 178 O SLV 60 2.296 7.774 10.662 1.00 0.00 +ATOM 179 H SLV 60 2.728 8.517 11.117 1.00 0.00 +ATOM 180 H1 SLV 60 1.333 7.919 10.809 1.00 0.00 +ATOM 181 O SLV 61 9.420 4.187 5.105 1.00 0.00 +ATOM 182 H SLV 61 8.843 4.643 4.485 1.00 0.00 +ATOM 183 H1 SLV 61 10.152 3.931 4.483 1.00 0.00 +ATOM 184 O SLV 62 1.065 9.221 2.877 1.00 0.00 +ATOM 185 H SLV 62 1.218 9.997 2.324 1.00 0.00 +ATOM 186 H1 SLV 62 1.842 8.627 2.800 1.00 0.00 +ATOM 187 O SLV 63 3.371 1.201 8.677 1.00 0.00 +ATOM 188 H SLV 63 4.366 1.381 8.695 1.00 0.00 +ATOM 189 H1 SLV 63 3.058 1.165 9.635 1.00 0.00 +ATOM 190 O SLV 64 6.985 8.478 1.420 1.00 0.00 +ATOM 191 H SLV 64 7.636 9.080 1.882 1.00 0.00 +ATOM 192 H1 SLV 64 6.096 8.810 1.680 1.00 0.00 +ATOM 193 O SLV 65 0.717 14.183 3.352 1.00 0.00 +ATOM 194 H SLV 65 0.371 13.717 4.167 1.00 0.00 +ATOM 195 H1 SLV 65 1.130 13.408 2.957 1.00 0.00 +ATOM 196 O SLV 66 11.718 1.867 11.669 1.00 0.00 +ATOM 197 H SLV 66 12.092 2.704 12.015 1.00 0.00 +ATOM 198 H1 SLV 66 10.970 2.123 11.050 1.00 0.00 +ATOM 199 O SLV 67 9.185 15.851 12.259 1.00 0.00 +ATOM 200 H SLV 67 8.245 15.985 12.358 1.00 0.00 +ATOM 201 H1 SLV 67 9.445 0.658 11.832 1.00 0.00 +ATOM 202 O SLV 68 2.898 3.000 13.521 1.00 0.00 +ATOM 203 H SLV 68 2.884 3.433 12.627 1.00 0.00 +ATOM 204 H1 SLV 68 2.548 2.134 13.220 1.00 0.00 +ATOM 205 O SLV 69 3.205 10.970 8.406 1.00 0.00 +ATOM 206 H SLV 69 2.848 11.918 8.336 1.00 0.00 +ATOM 207 H1 SLV 69 2.348 10.528 8.624 1.00 0.00 +ATOM 208 O SLV 70 15.314 5.442 15.460 1.00 0.00 +ATOM 209 H SLV 70 0.180 5.688 15.277 1.00 0.00 +ATOM 210 H1 SLV 70 15.329 4.745 14.764 1.00 0.00 +ATOM 211 O SLV 71 2.829 11.247 5.437 1.00 0.00 +ATOM 212 H SLV 71 3.206 10.930 6.300 1.00 0.00 +ATOM 213 H1 SLV 71 3.608 11.459 4.929 1.00 0.00 +ATOM 214 O SLV 72 13.164 12.610 1.416 1.00 0.00 +ATOM 215 H SLV 72 13.695 11.766 1.303 1.00 0.00 +ATOM 216 H1 SLV 72 12.283 12.289 1.155 1.00 0.00 +ATOM 217 O SLV 73 10.952 3.487 16.037 1.00 0.00 +ATOM 218 H SLV 73 10.368 2.665 0.244 1.00 0.00 +ATOM 219 H1 SLV 73 11.555 3.190 15.326 1.00 0.00 +ATOM 220 O SLV 74 0.502 13.429 15.625 1.00 0.00 +ATOM 221 H SLV 74 15.670 13.067 15.676 1.00 0.00 +ATOM 222 H1 SLV 74 0.413 13.693 14.669 1.00 0.00 +ATOM 223 O SLV 75 13.203 4.220 12.057 1.00 0.00 +ATOM 224 H SLV 75 14.164 4.147 12.294 1.00 0.00 +ATOM 225 H1 SLV 75 13.270 4.199 11.044 1.00 0.00 +ATOM 226 O SLV 76 15.864 14.356 13.029 1.00 0.00 +ATOM 227 H SLV 76 0.513 14.101 12.411 1.00 0.00 +ATOM 228 H1 SLV 76 15.641 15.303 12.749 1.00 0.00 +ATOM 229 O SLV 77 0.217 2.393 10.889 1.00 0.00 +ATOM 230 H SLV 77 0.949 2.848 10.441 1.00 0.00 +ATOM 231 H1 SLV 77 0.082 1.524 10.490 1.00 0.00 +ATOM 232 O SLV 78 7.331 9.116 12.491 1.00 0.00 +ATOM 233 H SLV 78 7.629 9.827 11.880 1.00 0.00 +ATOM 234 H1 SLV 78 6.423 8.815 12.355 1.00 0.00 +ATOM 235 O SLV 79 14.068 14.715 3.098 1.00 0.00 +ATOM 236 H SLV 79 13.832 14.141 2.350 1.00 0.00 +ATOM 237 H1 SLV 79 15.063 14.736 3.061 1.00 0.00 +ATOM 238 O SLV 80 4.298 4.524 5.365 1.00 0.00 +ATOM 239 H SLV 80 4.477 5.433 4.969 1.00 0.00 +ATOM 240 H1 SLV 80 3.558 4.172 4.848 1.00 0.00 +ATOM 241 O SLV 81 1.555 11.493 1.275 1.00 0.00 +ATOM 242 H SLV 81 2.503 11.610 1.550 1.00 0.00 +ATOM 243 H1 SLV 81 1.339 12.259 0.741 1.00 0.00 +ATOM 244 O SLV 82 1.587 7.434 14.828 1.00 0.00 +ATOM 245 H SLV 82 0.730 7.758 15.224 1.00 0.00 +ATOM 246 H1 SLV 82 2.393 8.021 15.151 1.00 0.00 +ATOM 247 O SLV 83 14.003 11.370 14.605 1.00 0.00 +ATOM 248 H SLV 83 13.911 10.506 14.084 1.00 0.00 +ATOM 249 H1 SLV 83 14.409 11.083 15.485 1.00 0.00 +ATOM 250 O SLV 84 9.529 1.953 9.969 1.00 0.00 +ATOM 251 H SLV 84 9.441 2.964 9.812 1.00 0.00 +ATOM 252 H1 SLV 84 8.913 1.533 9.307 1.00 0.00 +ATOM 253 O SLV 85 8.313 8.647 8.610 1.00 0.00 +ATOM 254 H SLV 85 8.126 8.139 7.779 1.00 0.00 +ATOM 255 H1 SLV 85 7.620 8.387 9.231 1.00 0.00 +ATOM 256 O SLV 86 14.974 5.181 7.028 1.00 0.00 +ATOM 257 H SLV 86 14.912 5.129 8.039 1.00 0.00 +ATOM 258 H1 SLV 86 15.121 4.209 6.759 1.00 0.00 +ATOM 259 O SLV 87 1.791 5.761 12.745 1.00 0.00 +ATOM 260 H SLV 87 1.885 6.327 13.543 1.00 0.00 +ATOM 261 H1 SLV 87 1.397 6.368 12.024 1.00 0.00 +ATOM 262 O SLV 88 3.178 13.817 5.367 1.00 0.00 +ATOM 263 H SLV 88 4.110 13.916 5.019 1.00 0.00 +ATOM 264 H1 SLV 88 3.080 12.850 5.487 1.00 0.00 +ATOM 265 O SLV 89 0.896 2.665 15.601 1.00 0.00 +ATOM 266 H SLV 89 0.531 3.068 0.347 1.00 0.00 +ATOM 267 H1 SLV 89 0.244 2.844 14.865 1.00 0.00 +ATOM 268 O SLV 90 9.779 14.027 1.803 1.00 0.00 +ATOM 269 H SLV 90 9.196 13.301 1.446 1.00 0.00 +ATOM 270 H1 SLV 90 10.644 13.571 1.863 1.00 0.00 +ATOM 271 O SLV 91 13.542 9.464 9.478 1.00 0.00 +ATOM 272 H SLV 91 13.908 9.097 8.616 1.00 0.00 +ATOM 273 H1 SLV 91 12.578 9.578 9.270 1.00 0.00 +ATOM 274 O SLV 92 0.564 5.017 3.268 1.00 0.00 +ATOM 275 H SLV 92 15.954 4.495 2.737 1.00 0.00 +ATOM 276 H1 SLV 92 0.868 4.339 3.932 1.00 0.00 +ATOM 277 O SLV 93 5.945 7.063 10.323 1.00 0.00 +ATOM 278 H SLV 93 5.727 7.979 10.001 1.00 0.00 +ATOM 279 H1 SLV 93 5.136 6.597 9.921 1.00 0.00 +ATOM 280 O SLV 94 7.803 9.747 15.155 1.00 0.00 +ATOM 281 H SLV 94 7.740 8.889 15.707 1.00 0.00 +ATOM 282 H1 SLV 94 7.883 9.391 14.212 1.00 0.00 +ATOM 283 O SLV 95 7.108 11.714 4.549 1.00 0.00 +ATOM 284 H SLV 95 7.946 11.917 5.026 1.00 0.00 +ATOM 285 H1 SLV 95 6.514 11.244 5.156 1.00 0.00 +ATOM 286 O SLV 96 5.731 6.481 15.843 1.00 0.00 +ATOM 287 H SLV 96 6.170 6.549 14.962 1.00 0.00 +ATOM 288 H1 SLV 96 6.437 6.561 0.431 1.00 0.00 +ATOM 289 O SLV 97 8.017 2.232 7.147 1.00 0.00 +ATOM 290 H SLV 97 8.425 2.966 6.695 1.00 0.00 +ATOM 291 H1 SLV 97 7.219 1.956 6.599 1.00 0.00 +ATOM 292 O SLV 98 14.021 7.089 1.272 1.00 0.00 +ATOM 293 H SLV 98 14.632 6.440 0.859 1.00 0.00 +ATOM 294 H1 SLV 98 13.192 6.614 1.346 1.00 0.00 +ATOM 295 O SLV 99 5.596 10.128 6.134 1.00 0.00 +ATOM 296 H SLV 99 5.880 9.152 6.082 1.00 0.00 +ATOM 297 H1 SLV 99 5.355 10.140 7.102 1.00 0.00 +ATOM 298 O SLV 100 1.641 0.684 14.071 1.00 0.00 +ATOM 299 H SLV 100 1.785 1.503 14.650 1.00 0.00 +ATOM 300 H1 SLV 100 2.176 16.010 14.392 1.00 0.00 +ATOM 301 C URA 101 11.289 10.264 12.497 1.00 0.00 +ATOM 302 O URA 101 10.665 9.220 12.686 1.00 0.00 +ATOM 303 N URA 101 12.511 10.237 11.900 1.00 0.00 +ATOM 304 N1 URA 101 11.041 11.330 13.348 1.00 0.00 +ATOM 305 H URA 101 13.089 11.070 11.990 1.00 0.00 +ATOM 306 H1 URA 101 12.691 9.456 11.283 1.00 0.00 +ATOM 307 H2 URA 101 10.100 11.423 13.709 1.00 0.00 +ATOM 308 H3 URA 101 11.452 12.222 13.098 1.00 0.00 +ATOM 309 C URA 102 3.959 2.136 2.985 1.00 0.00 +ATOM 310 O URA 102 4.875 2.913 3.074 1.00 0.00 +ATOM 311 N URA 102 2.980 2.272 2.008 1.00 0.00 +ATOM 312 N1 URA 102 4.156 0.837 3.281 1.00 0.00 +ATOM 313 H URA 102 3.197 2.825 1.175 1.00 0.00 +ATOM 314 H1 URA 102 2.148 1.727 2.065 1.00 0.00 +ATOM 315 H2 URA 102 4.878 0.553 3.904 1.00 0.00 +ATOM 316 H3 URA 102 3.424 0.162 3.064 1.00 0.00 +ATOM 317 C URA 103 14.467 2.148 2.181 1.00 0.00 +ATOM 318 O URA 103 14.932 3.205 1.776 1.00 0.00 +ATOM 319 N URA 103 14.592 1.805 3.456 1.00 0.00 +ATOM 320 N1 URA 103 13.306 1.695 1.623 1.00 0.00 +ATOM 321 H URA 103 14.304 0.887 3.727 1.00 0.00 +ATOM 322 H1 URA 103 15.201 2.388 4.031 1.00 0.00 +ATOM 323 H2 URA 103 12.630 1.047 2.043 1.00 0.00 +ATOM 324 H3 URA 103 12.964 2.142 0.807 1.00 0.00 +ATOM 325 C URA 104 11.418 11.740 5.102 1.00 0.00 +ATOM 326 O URA 104 10.442 12.159 4.523 1.00 0.00 +ATOM 327 N URA 104 12.579 12.250 4.584 1.00 0.00 +ATOM 328 N1 URA 104 11.340 11.805 6.463 1.00 0.00 +ATOM 329 H URA 104 13.446 12.001 5.019 1.00 0.00 +ATOM 330 H1 URA 104 12.562 12.766 3.746 1.00 0.00 +ATOM 331 H2 URA 104 11.800 11.059 6.937 1.00 0.00 +ATOM 332 H3 URA 104 11.382 12.681 6.999 1.00 0.00 +ATOM 333 C URA 105 12.065 3.918 8.212 1.00 0.00 +ATOM 334 O URA 105 12.925 3.875 9.066 1.00 0.00 +ATOM 335 N URA 105 11.597 2.740 7.626 1.00 0.00 +ATOM 336 N1 URA 105 11.452 5.072 7.824 1.00 0.00 +ATOM 337 H URA 105 11.427 2.838 6.631 1.00 0.00 +ATOM 338 H1 URA 105 12.083 1.874 7.822 1.00 0.00 +ATOM 339 H2 URA 105 11.979 5.921 7.829 1.00 0.00 +ATOM 340 H3 URA 105 10.686 4.981 7.185 1.00 0.00 +ATOM 341 C URA 106 2.066 7.589 6.394 1.00 0.00 +ATOM 342 O URA 106 2.636 8.313 5.589 1.00 0.00 +ATOM 343 N URA 106 1.352 6.516 5.921 1.00 0.00 +ATOM 344 N1 URA 106 2.231 7.758 7.757 1.00 0.00 +ATOM 345 H URA 106 0.778 5.965 6.559 1.00 0.00 +ATOM 346 H1 URA 106 1.285 6.324 4.935 1.00 0.00 +ATOM 347 H2 URA 106 2.563 8.659 8.131 1.00 0.00 +ATOM 348 H3 URA 106 1.619 7.216 8.314 1.00 0.00 +ATOM 349 C URA 107 7.576 13.342 7.679 1.00 0.00 +ATOM 350 O URA 107 6.414 13.511 7.452 1.00 0.00 +ATOM 351 N URA 107 8.109 12.102 7.374 1.00 0.00 +ATOM 352 N1 URA 107 8.090 14.003 8.782 1.00 0.00 +ATOM 353 H URA 107 7.494 11.378 7.001 1.00 0.00 +ATOM 354 H1 URA 107 8.938 11.851 7.897 1.00 0.00 +ATOM 355 H2 URA 107 8.766 13.481 9.334 1.00 0.00 +ATOM 356 H3 URA 107 7.495 14.680 9.226 1.00 0.00 +ATOM 357 C URA 108 5.235 15.755 15.310 1.00 0.00 +ATOM 358 O URA 108 4.970 14.700 14.728 1.00 0.00 +ATOM 359 N URA 108 6.563 16.057 15.581 1.00 0.00 +ATOM 360 N1 URA 108 4.355 0.272 0.119 1.00 0.00 +ATOM 361 H URA 108 7.150 15.263 15.390 1.00 0.00 +ATOM 362 H1 URA 108 6.816 0.545 0.323 1.00 0.00 +ATOM 363 H2 URA 108 4.698 1.047 0.663 1.00 0.00 +ATOM 364 H3 URA 108 3.366 0.082 0.067 1.00 0.00 +ATOM 365 C URA 109 11.070 10.003 1.107 1.00 0.00 +ATOM 366 O URA 109 10.783 11.135 0.704 1.00 0.00 +ATOM 367 N URA 109 11.423 9.771 2.411 1.00 0.00 +ATOM 368 N1 URA 109 11.520 9.025 0.329 1.00 0.00 +ATOM 369 H URA 109 11.930 8.972 2.797 1.00 0.00 +ATOM 370 H1 URA 109 11.213 10.510 3.045 1.00 0.00 +ATOM 371 H2 URA 109 11.307 9.244 15.436 1.00 0.00 +ATOM 372 H3 URA 109 11.945 8.153 0.632 1.00 0.00 +ATOM 373 C URA 110 13.897 7.511 13.218 1.00 0.00 +ATOM 374 O URA 110 14.285 8.592 13.727 1.00 0.00 +ATOM 375 N URA 110 12.979 6.724 13.875 1.00 0.00 +ATOM 376 N1 URA 110 14.006 7.257 11.839 1.00 0.00 +ATOM 377 H URA 110 12.944 6.895 14.860 1.00 0.00 +ATOM 378 H1 URA 110 12.417 5.973 13.466 1.00 0.00 +ATOM 379 H2 URA 110 14.741 7.817 11.393 1.00 0.00 +ATOM 380 H3 URA 110 13.654 6.364 11.495 1.00 0.00 +ATOM 381 C URA 111 2.775 11.000 13.210 1.00 0.00 +ATOM 382 O URA 111 2.548 10.702 12.026 1.00 0.00 +ATOM 383 N URA 111 3.568 12.079 13.334 1.00 0.00 +ATOM 384 N1 URA 111 1.643 11.076 14.054 1.00 0.00 +ATOM 385 H URA 111 3.781 12.698 14.133 1.00 0.00 +ATOM 386 H1 URA 111 4.080 12.357 12.509 1.00 0.00 +ATOM 387 H2 URA 111 0.887 10.428 13.833 1.00 0.00 +ATOM 388 H3 URA 111 1.640 11.642 14.901 1.00 0.00 +ATOM 389 C URA 112 10.496 8.090 5.229 1.00 0.00 +ATOM 390 O URA 112 11.299 8.456 6.047 1.00 0.00 +ATOM 391 N URA 112 9.433 8.903 4.847 1.00 0.00 +ATOM 392 N1 URA 112 10.945 7.301 4.226 1.00 0.00 +ATOM 393 H URA 112 9.284 9.789 5.364 1.00 0.00 +ATOM 394 H1 URA 112 9.016 8.776 3.952 1.00 0.00 +ATOM 395 H2 URA 112 10.244 6.846 3.689 1.00 0.00 +ATOM 396 H3 URA 112 11.769 6.764 4.507 1.00 0.00 +ATOM 397 C URA 113 15.360 11.954 8.508 1.00 0.00 +ATOM 398 O URA 113 0.509 11.705 8.539 1.00 0.00 +ATOM 399 N URA 113 14.778 12.455 9.756 1.00 0.00 +ATOM 400 N1 URA 113 14.906 12.642 7.428 1.00 0.00 +ATOM 401 H URA 113 15.458 12.402 10.522 1.00 0.00 +ATOM 402 H1 URA 113 14.096 13.219 9.690 1.00 0.00 +ATOM 403 H2 URA 113 13.983 13.004 7.568 1.00 0.00 +ATOM 404 H3 URA 113 15.301 12.674 6.500 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 1.75000 step= 3500 +REMARK THIS IS A SIMULATION BOX +CRYST1 16.065 16.065 16.065 90.00 90.00 90.00 P 1 1 +MODEL 8 +ATOM 1 O SLV 1 2.785 1.114 12.120 1.00 0.00 +ATOM 2 H SLV 1 2.133 0.553 12.662 1.00 0.00 +ATOM 3 H1 SLV 1 3.372 0.431 11.624 1.00 0.00 +ATOM 4 O SLV 2 10.033 1.076 1.231 1.00 0.00 +ATOM 5 H SLV 2 9.873 0.297 1.796 1.00 0.00 +ATOM 6 H1 SLV 2 9.199 1.546 1.306 1.00 0.00 +ATOM 7 O SLV 3 3.743 5.383 15.494 1.00 0.00 +ATOM 8 H SLV 3 4.251 6.191 15.149 1.00 0.00 +ATOM 9 H1 SLV 3 3.420 4.902 14.664 1.00 0.00 +ATOM 10 O SLV 4 12.978 12.403 14.007 1.00 0.00 +ATOM 11 H SLV 4 12.314 12.415 14.735 1.00 0.00 +ATOM 12 H1 SLV 4 13.735 11.873 14.352 1.00 0.00 +ATOM 13 O SLV 5 3.896 14.026 8.812 1.00 0.00 +ATOM 14 H SLV 5 3.193 14.405 8.218 1.00 0.00 +ATOM 15 H1 SLV 5 4.386 13.392 8.256 1.00 0.00 +ATOM 16 O SLV 6 2.488 3.678 10.152 1.00 0.00 +ATOM 17 H SLV 6 2.670 4.635 10.209 1.00 0.00 +ATOM 18 H1 SLV 6 2.389 3.446 11.116 1.00 0.00 +ATOM 19 O SLV 7 8.747 12.565 0.526 1.00 0.00 +ATOM 20 H SLV 7 9.656 12.400 0.126 1.00 0.00 +ATOM 21 H1 SLV 7 8.131 12.113 16.016 1.00 0.00 +ATOM 22 O SLV 8 13.580 8.434 5.961 1.00 0.00 +ATOM 23 H SLV 8 14.117 8.369 5.140 1.00 0.00 +ATOM 24 H1 SLV 8 12.642 8.391 5.751 1.00 0.00 +ATOM 25 O SLV 9 12.938 1.973 13.799 1.00 0.00 +ATOM 26 H SLV 9 13.636 2.523 13.440 1.00 0.00 +ATOM 27 H1 SLV 9 12.384 1.794 13.015 1.00 0.00 +ATOM 28 O SLV 10 1.174 0.445 4.682 1.00 0.00 +ATOM 29 H SLV 10 0.874 15.981 3.908 1.00 0.00 +ATOM 30 H1 SLV 10 0.841 15.929 5.437 1.00 0.00 +ATOM 31 O SLV 11 5.071 7.513 3.956 1.00 0.00 +ATOM 32 H SLV 11 4.550 6.929 3.321 1.00 0.00 +ATOM 33 H1 SLV 11 4.425 7.764 4.647 1.00 0.00 +ATOM 34 O SLV 12 10.052 14.805 5.869 1.00 0.00 +ATOM 35 H SLV 12 9.245 15.395 6.001 1.00 0.00 +ATOM 36 H1 SLV 12 10.106 14.776 4.886 1.00 0.00 +ATOM 37 O SLV 13 5.314 5.217 8.302 1.00 0.00 +ATOM 38 H SLV 13 5.507 6.168 8.142 1.00 0.00 +ATOM 39 H1 SLV 13 4.570 5.011 7.679 1.00 0.00 +ATOM 40 O SLV 14 11.532 5.751 0.982 1.00 0.00 +ATOM 41 H SLV 14 11.761 4.807 0.732 1.00 0.00 +ATOM 42 H1 SLV 14 10.918 6.152 0.255 1.00 0.00 +ATOM 43 O SLV 15 15.584 11.238 4.553 1.00 0.00 +ATOM 44 H SLV 15 0.425 11.227 4.911 1.00 0.00 +ATOM 45 H1 SLV 15 15.455 10.308 4.388 1.00 0.00 +ATOM 46 O SLV 16 5.638 3.179 0.217 1.00 0.00 +ATOM 47 H SLV 16 5.002 3.950 0.140 1.00 0.00 +ATOM 48 H1 SLV 16 5.804 3.051 15.282 1.00 0.00 +ATOM 49 O SLV 17 10.652 9.039 9.018 1.00 0.00 +ATOM 50 H SLV 17 9.718 9.080 9.349 1.00 0.00 +ATOM 51 H1 SLV 17 10.545 8.597 8.119 1.00 0.00 +ATOM 52 O SLV 18 3.504 6.354 2.187 1.00 0.00 +ATOM 53 H SLV 18 3.567 6.147 1.217 1.00 0.00 +ATOM 54 H1 SLV 18 3.023 5.536 2.520 1.00 0.00 +ATOM 55 O SLV 19 14.836 10.834 1.493 1.00 0.00 +ATOM 56 H SLV 19 14.813 10.132 2.168 1.00 0.00 +ATOM 57 H1 SLV 19 15.663 11.307 1.681 1.00 0.00 +ATOM 58 O SLV 20 5.136 9.242 10.082 1.00 0.00 +ATOM 59 H SLV 20 4.331 8.739 10.297 1.00 0.00 +ATOM 60 H1 SLV 20 4.803 9.900 9.400 1.00 0.00 +ATOM 61 O SLV 21 6.671 7.372 7.051 1.00 0.00 +ATOM 62 H SLV 21 7.325 6.631 7.160 1.00 0.00 +ATOM 63 H1 SLV 21 6.284 7.179 6.177 1.00 0.00 +ATOM 64 O SLV 22 12.085 15.517 9.862 1.00 0.00 +ATOM 65 H SLV 22 11.573 14.812 10.396 1.00 0.00 +ATOM 66 H1 SLV 22 11.583 0.282 10.147 1.00 0.00 +ATOM 67 O SLV 23 6.430 2.968 9.239 1.00 0.00 +ATOM 68 H SLV 23 6.986 2.654 8.471 1.00 0.00 +ATOM 69 H1 SLV 23 6.138 3.847 9.011 1.00 0.00 +ATOM 70 O SLV 24 3.516 14.126 2.251 1.00 0.00 +ATOM 71 H SLV 24 4.128 14.706 2.692 1.00 0.00 +ATOM 72 H1 SLV 24 4.193 13.683 1.691 1.00 0.00 +ATOM 73 O SLV 25 13.303 4.869 4.022 1.00 0.00 +ATOM 74 H SLV 25 13.764 4.196 3.531 1.00 0.00 +ATOM 75 H1 SLV 25 13.734 4.888 4.894 1.00 0.00 +ATOM 76 O SLV 26 5.690 1.886 5.777 1.00 0.00 +ATOM 77 H SLV 26 4.829 1.556 6.176 1.00 0.00 +ATOM 78 H1 SLV 26 5.493 2.777 5.461 1.00 0.00 +ATOM 79 O SLV 27 9.067 4.010 10.058 1.00 0.00 +ATOM 80 H SLV 27 8.067 4.055 10.047 1.00 0.00 +ATOM 81 H1 SLV 27 9.368 4.917 10.289 1.00 0.00 +ATOM 82 O SLV 28 15.194 15.004 6.055 1.00 0.00 +ATOM 83 H SLV 28 15.053 14.531 5.204 1.00 0.00 +ATOM 84 H1 SLV 28 14.358 14.690 6.494 1.00 0.00 +ATOM 85 O SLV 29 2.085 15.904 7.440 1.00 0.00 +ATOM 86 H SLV 29 2.746 0.435 7.898 1.00 0.00 +ATOM 87 H1 SLV 29 2.541 15.401 6.674 1.00 0.00 +ATOM 88 O SLV 30 15.194 0.400 12.700 1.00 0.00 +ATOM 89 H SLV 30 14.267 0.403 12.596 1.00 0.00 +ATOM 90 H1 SLV 30 15.499 1.033 11.972 1.00 0.00 +ATOM 91 O SLV 31 8.212 6.474 1.645 1.00 0.00 +ATOM 92 H SLV 31 7.600 7.241 1.592 1.00 0.00 +ATOM 93 H1 SLV 31 8.639 6.451 0.745 1.00 0.00 +ATOM 94 O SLV 32 1.193 3.304 5.268 1.00 0.00 +ATOM 95 H SLV 32 0.818 3.199 6.160 1.00 0.00 +ATOM 96 H1 SLV 32 1.394 2.384 4.977 1.00 0.00 +ATOM 97 O SLV 33 12.745 14.397 7.331 1.00 0.00 +ATOM 98 H SLV 33 12.065 14.678 6.684 1.00 0.00 +ATOM 99 H1 SLV 33 12.648 14.906 8.179 1.00 0.00 +ATOM 100 O SLV 34 6.184 1.281 11.529 1.00 0.00 +ATOM 101 H SLV 34 6.452 1.764 10.673 1.00 0.00 +ATOM 102 H1 SLV 34 5.938 0.293 11.305 1.00 0.00 +ATOM 103 O SLV 35 7.327 4.872 4.133 1.00 0.00 +ATOM 104 H SLV 35 6.338 4.852 4.105 1.00 0.00 +ATOM 105 H1 SLV 35 7.516 5.393 3.323 1.00 0.00 +ATOM 106 O SLV 36 8.612 12.705 11.408 1.00 0.00 +ATOM 107 H SLV 36 9.314 12.925 10.771 1.00 0.00 +ATOM 108 H1 SLV 36 8.773 13.314 12.166 1.00 0.00 +ATOM 109 O SLV 37 4.914 15.198 10.943 1.00 0.00 +ATOM 110 H SLV 37 5.350 14.305 11.026 1.00 0.00 +ATOM 111 H1 SLV 37 4.427 15.058 10.101 1.00 0.00 +ATOM 112 O SLV 38 3.135 9.354 15.725 1.00 0.00 +ATOM 113 H SLV 38 3.350 10.303 15.825 1.00 0.00 +ATOM 114 H1 SLV 38 3.925 8.939 15.301 1.00 0.00 +ATOM 115 O SLV 39 8.224 0.210 4.307 1.00 0.00 +ATOM 116 H SLV 39 8.691 15.629 3.770 1.00 0.00 +ATOM 117 H1 SLV 39 8.152 1.038 3.750 1.00 0.00 +ATOM 118 O SLV 40 15.190 8.814 3.335 1.00 0.00 +ATOM 119 H SLV 40 16.009 8.527 2.838 1.00 0.00 +ATOM 120 H1 SLV 40 14.480 8.281 2.886 1.00 0.00 +ATOM 121 O SLV 41 1.359 14.217 11.199 1.00 0.00 +ATOM 122 H SLV 41 1.391 14.700 10.310 1.00 0.00 +ATOM 123 H1 SLV 41 2.203 13.743 11.308 1.00 0.00 +ATOM 124 O SLV 42 7.806 2.307 2.342 1.00 0.00 +ATOM 125 H SLV 42 7.135 2.532 1.619 1.00 0.00 +ATOM 126 H1 SLV 42 8.235 3.185 2.582 1.00 0.00 +ATOM 127 O SLV 43 0.067 9.603 10.366 1.00 0.00 +ATOM 128 H SLV 43 15.436 9.067 9.958 1.00 0.00 +ATOM 129 H1 SLV 43 0.333 10.328 9.756 1.00 0.00 +ATOM 130 O SLV 44 9.817 14.854 14.499 1.00 0.00 +ATOM 131 H SLV 44 10.317 15.336 15.236 1.00 0.00 +ATOM 132 H1 SLV 44 9.585 15.627 13.930 1.00 0.00 +ATOM 133 O SLV 45 15.645 4.778 12.692 1.00 0.00 +ATOM 134 H SLV 45 0.129 5.463 12.308 1.00 0.00 +ATOM 135 H1 SLV 45 0.094 4.009 12.593 1.00 0.00 +ATOM 136 O SLV 46 5.849 12.867 10.361 1.00 0.00 +ATOM 137 H SLV 46 5.772 12.640 9.411 1.00 0.00 +ATOM 138 H1 SLV 46 6.788 12.583 10.568 1.00 0.00 +ATOM 139 O SLV 47 9.591 6.759 10.706 1.00 0.00 +ATOM 140 H SLV 47 10.172 7.537 10.705 1.00 0.00 +ATOM 141 H1 SLV 47 8.817 7.100 11.212 1.00 0.00 +ATOM 142 O SLV 48 7.996 5.647 14.128 1.00 0.00 +ATOM 143 H SLV 48 7.475 4.950 14.547 1.00 0.00 +ATOM 144 H1 SLV 48 7.316 6.031 13.484 1.00 0.00 +ATOM 145 O SLV 49 4.840 11.720 15.548 1.00 0.00 +ATOM 146 H SLV 49 4.847 12.220 0.326 1.00 0.00 +ATOM 147 H1 SLV 49 5.808 11.576 15.356 1.00 0.00 +ATOM 148 O SLV 50 15.978 0.400 9.052 1.00 0.00 +ATOM 149 H SLV 50 15.471 15.684 8.754 1.00 0.00 +ATOM 150 H1 SLV 50 0.734 0.388 8.443 1.00 0.00 +ATOM 151 O SLV 51 15.134 1.642 6.751 1.00 0.00 +ATOM 152 H SLV 51 15.019 0.704 6.459 1.00 0.00 +ATOM 153 H1 SLV 51 15.196 1.519 7.708 1.00 0.00 +ATOM 154 O SLV 52 10.692 12.064 9.603 1.00 0.00 +ATOM 155 H SLV 52 10.646 11.090 9.325 1.00 0.00 +ATOM 156 H1 SLV 52 11.531 12.005 10.101 1.00 0.00 +ATOM 157 O SLV 53 11.397 13.653 12.165 1.00 0.00 +ATOM 158 H SLV 53 10.979 14.243 12.861 1.00 0.00 +ATOM 159 H1 SLV 53 12.214 13.324 12.625 1.00 0.00 +ATOM 160 O SLV 54 10.055 7.148 15.135 1.00 0.00 +ATOM 161 H SLV 54 10.523 7.721 14.476 1.00 0.00 +ATOM 162 H1 SLV 54 9.322 6.798 14.635 1.00 0.00 +ATOM 163 O SLV 55 7.567 10.319 2.660 1.00 0.00 +ATOM 164 H SLV 55 7.167 10.562 3.480 1.00 0.00 +ATOM 165 H1 SLV 55 7.910 11.094 2.286 1.00 0.00 +ATOM 166 O SLV 56 5.558 14.993 4.756 1.00 0.00 +ATOM 167 H SLV 56 6.224 15.533 4.329 1.00 0.00 +ATOM 168 H1 SLV 56 6.034 14.668 5.547 1.00 0.00 +ATOM 169 O SLV 57 10.740 3.925 3.207 1.00 0.00 +ATOM 170 H SLV 57 10.591 4.434 2.374 1.00 0.00 +ATOM 171 H1 SLV 57 11.458 4.414 3.663 1.00 0.00 +ATOM 172 O SLV 58 5.923 2.996 13.628 1.00 0.00 +ATOM 173 H SLV 58 5.912 2.314 12.950 1.00 0.00 +ATOM 174 H1 SLV 58 4.988 3.211 13.642 1.00 0.00 +ATOM 175 O SLV 59 8.129 5.139 7.508 1.00 0.00 +ATOM 176 H SLV 59 8.099 4.504 6.720 1.00 0.00 +ATOM 177 H1 SLV 59 8.640 4.679 8.180 1.00 0.00 +ATOM 178 O SLV 60 2.667 8.648 11.046 1.00 0.00 +ATOM 179 H SLV 60 2.980 9.361 11.652 1.00 0.00 +ATOM 180 H1 SLV 60 1.840 9.065 10.726 1.00 0.00 +ATOM 181 O SLV 61 9.314 3.263 5.544 1.00 0.00 +ATOM 182 H SLV 61 8.546 3.526 4.977 1.00 0.00 +ATOM 183 H1 SLV 61 10.090 3.364 4.908 1.00 0.00 +ATOM 184 O SLV 62 1.577 9.290 2.250 1.00 0.00 +ATOM 185 H SLV 62 1.805 10.049 1.597 1.00 0.00 +ATOM 186 H1 SLV 62 2.095 8.454 1.928 1.00 0.00 +ATOM 187 O SLV 63 3.921 1.510 8.808 1.00 0.00 +ATOM 188 H SLV 63 4.814 1.858 8.934 1.00 0.00 +ATOM 189 H1 SLV 63 3.425 2.222 9.293 1.00 0.00 +ATOM 190 O SLV 64 6.078 8.396 1.360 1.00 0.00 +ATOM 191 H SLV 64 6.614 8.959 1.964 1.00 0.00 +ATOM 192 H1 SLV 64 5.242 8.315 1.884 1.00 0.00 +ATOM 193 O SLV 65 1.039 13.637 3.722 1.00 0.00 +ATOM 194 H SLV 65 2.012 13.523 3.440 1.00 0.00 +ATOM 195 H1 SLV 65 0.850 12.921 4.370 1.00 0.00 +ATOM 196 O SLV 66 11.222 1.923 11.949 1.00 0.00 +ATOM 197 H SLV 66 11.644 2.785 11.668 1.00 0.00 +ATOM 198 H1 SLV 66 10.482 1.862 11.292 1.00 0.00 +ATOM 199 O SLV 67 8.660 0.411 12.411 1.00 0.00 +ATOM 200 H SLV 67 7.803 0.836 12.303 1.00 0.00 +ATOM 201 H1 SLV 67 9.180 0.605 11.570 1.00 0.00 +ATOM 202 O SLV 68 2.911 2.955 14.278 1.00 0.00 +ATOM 203 H SLV 68 2.273 2.651 14.968 1.00 0.00 +ATOM 204 H1 SLV 68 2.836 2.332 13.515 1.00 0.00 +ATOM 205 O SLV 69 3.226 10.787 8.417 1.00 0.00 +ATOM 206 H SLV 69 3.243 11.572 9.040 1.00 0.00 +ATOM 207 H1 SLV 69 2.278 10.649 8.185 1.00 0.00 +ATOM 208 O SLV 70 15.496 5.955 0.256 1.00 0.00 +ATOM 209 H SLV 70 15.696 5.067 0.642 1.00 0.00 +ATOM 210 H1 SLV 70 15.804 5.982 15.374 1.00 0.00 +ATOM 211 O SLV 71 2.166 10.726 4.610 1.00 0.00 +ATOM 212 H SLV 71 1.917 10.262 3.759 1.00 0.00 +ATOM 213 H1 SLV 71 2.103 10.080 5.313 1.00 0.00 +ATOM 214 O SLV 72 13.247 13.131 1.132 1.00 0.00 +ATOM 215 H SLV 72 13.785 12.349 1.469 1.00 0.00 +ATOM 216 H1 SLV 72 12.480 12.694 0.742 1.00 0.00 +ATOM 217 O SLV 73 11.847 2.913 0.233 1.00 0.00 +ATOM 218 H SLV 73 11.260 2.146 0.594 1.00 0.00 +ATOM 219 H1 SLV 73 12.020 2.541 15.442 1.00 0.00 +ATOM 220 O SLV 74 0.612 13.083 14.517 1.00 0.00 +ATOM 221 H SLV 74 15.825 12.681 14.893 1.00 0.00 +ATOM 222 H1 SLV 74 0.451 13.030 13.531 1.00 0.00 +ATOM 223 O SLV 75 13.147 3.971 11.605 1.00 0.00 +ATOM 224 H SLV 75 13.970 4.161 12.131 1.00 0.00 +ATOM 225 H1 SLV 75 13.254 4.329 10.664 1.00 0.00 +ATOM 226 O SLV 76 14.994 13.779 12.127 1.00 0.00 +ATOM 227 H SLV 76 15.964 13.911 11.863 1.00 0.00 +ATOM 228 H1 SLV 76 14.894 14.718 12.363 1.00 0.00 +ATOM 229 O SLV 77 16.005 2.291 11.018 1.00 0.00 +ATOM 230 H SLV 77 0.913 2.471 10.896 1.00 0.00 +ATOM 231 H1 SLV 77 15.817 1.998 10.077 1.00 0.00 +ATOM 232 O SLV 78 7.420 9.463 12.115 1.00 0.00 +ATOM 233 H SLV 78 7.080 9.575 11.164 1.00 0.00 +ATOM 234 H1 SLV 78 8.109 10.197 12.152 1.00 0.00 +ATOM 235 O SLV 79 14.437 14.651 3.213 1.00 0.00 +ATOM 236 H SLV 79 13.990 14.218 2.429 1.00 0.00 +ATOM 237 H1 SLV 79 15.402 14.447 3.133 1.00 0.00 +ATOM 238 O SLV 80 3.492 4.789 6.396 1.00 0.00 +ATOM 239 H SLV 80 2.918 5.590 6.438 1.00 0.00 +ATOM 240 H1 SLV 80 2.978 4.208 5.823 1.00 0.00 +ATOM 241 O SLV 81 1.461 11.981 1.335 1.00 0.00 +ATOM 242 H SLV 81 1.514 12.842 1.829 1.00 0.00 +ATOM 243 H1 SLV 81 1.533 12.387 0.429 1.00 0.00 +ATOM 244 O SLV 82 1.211 7.788 13.992 1.00 0.00 +ATOM 245 H SLV 82 0.398 7.777 14.519 1.00 0.00 +ATOM 246 H1 SLV 82 1.653 8.548 14.470 1.00 0.00 +ATOM 247 O SLV 83 14.780 10.538 14.926 1.00 0.00 +ATOM 248 H SLV 83 14.654 9.603 14.647 1.00 0.00 +ATOM 249 H1 SLV 83 14.499 10.502 15.867 1.00 0.00 +ATOM 250 O SLV 84 9.493 1.163 9.751 1.00 0.00 +ATOM 251 H SLV 84 9.379 2.153 9.710 1.00 0.00 +ATOM 252 H1 SLV 84 9.088 0.997 8.871 1.00 0.00 +ATOM 253 O SLV 85 7.989 8.990 9.156 1.00 0.00 +ATOM 254 H SLV 85 7.882 8.371 8.366 1.00 0.00 +ATOM 255 H1 SLV 85 7.037 9.223 9.313 1.00 0.00 +ATOM 256 O SLV 86 14.904 4.509 6.352 1.00 0.00 +ATOM 257 H SLV 86 14.006 4.814 6.574 1.00 0.00 +ATOM 258 H1 SLV 86 14.908 3.578 6.667 1.00 0.00 +ATOM 259 O SLV 87 2.055 5.914 11.996 1.00 0.00 +ATOM 260 H SLV 87 1.864 6.595 12.625 1.00 0.00 +ATOM 261 H1 SLV 87 2.675 6.475 11.455 1.00 0.00 +ATOM 262 O SLV 88 3.437 13.805 5.814 1.00 0.00 +ATOM 263 H SLV 88 4.218 14.255 5.360 1.00 0.00 +ATOM 264 H1 SLV 88 3.508 12.864 5.578 1.00 0.00 +ATOM 265 O SLV 89 0.204 1.825 15.007 1.00 0.00 +ATOM 266 H SLV 89 15.428 2.176 15.256 1.00 0.00 +ATOM 267 H1 SLV 89 16.037 1.527 14.106 1.00 0.00 +ATOM 268 O SLV 90 9.796 14.482 2.390 1.00 0.00 +ATOM 269 H SLV 90 9.032 14.151 1.877 1.00 0.00 +ATOM 270 H1 SLV 90 10.133 13.703 2.863 1.00 0.00 +ATOM 271 O SLV 91 13.514 8.362 9.157 1.00 0.00 +ATOM 272 H SLV 91 14.011 8.452 8.321 1.00 0.00 +ATOM 273 H1 SLV 91 12.693 7.912 8.881 1.00 0.00 +ATOM 274 O SLV 92 0.819 4.965 2.921 1.00 0.00 +ATOM 275 H SLV 92 15.936 5.211 2.942 1.00 0.00 +ATOM 276 H1 SLV 92 0.915 4.258 3.580 1.00 0.00 +ATOM 277 O SLV 93 6.551 6.828 11.738 1.00 0.00 +ATOM 278 H SLV 93 6.760 7.740 11.966 1.00 0.00 +ATOM 279 H1 SLV 93 6.137 6.860 10.887 1.00 0.00 +ATOM 280 O SLV 94 7.400 10.636 14.862 1.00 0.00 +ATOM 281 H SLV 94 7.832 9.836 15.198 1.00 0.00 +ATOM 282 H1 SLV 94 7.069 10.538 13.961 1.00 0.00 +ATOM 283 O SLV 95 6.777 11.389 5.121 1.00 0.00 +ATOM 284 H SLV 95 6.926 12.324 5.427 1.00 0.00 +ATOM 285 H1 SLV 95 6.373 10.998 5.926 1.00 0.00 +ATOM 286 O SLV 96 5.390 7.976 14.724 1.00 0.00 +ATOM 287 H SLV 96 6.058 8.703 14.545 1.00 0.00 +ATOM 288 H1 SLV 96 5.474 7.801 15.695 1.00 0.00 +ATOM 289 O SLV 97 8.082 1.405 7.204 1.00 0.00 +ATOM 290 H SLV 97 8.752 1.809 6.577 1.00 0.00 +ATOM 291 H1 SLV 97 7.352 1.218 6.561 1.00 0.00 +ATOM 292 O SLV 98 13.554 7.173 1.831 1.00 0.00 +ATOM 293 H SLV 98 14.332 6.922 1.209 1.00 0.00 +ATOM 294 H1 SLV 98 12.852 6.533 1.506 1.00 0.00 +ATOM 295 O SLV 99 5.834 10.354 7.439 1.00 0.00 +ATOM 296 H SLV 99 6.116 9.415 7.588 1.00 0.00 +ATOM 297 H1 SLV 99 4.859 10.406 7.387 1.00 0.00 +ATOM 298 O SLV 100 2.118 15.289 14.569 1.00 0.00 +ATOM 299 H SLV 100 1.432 14.589 14.626 1.00 0.00 +ATOM 300 H1 SLV 100 1.573 0.019 14.689 1.00 0.00 +ATOM 301 C URA 101 11.152 9.758 12.642 1.00 0.00 +ATOM 302 O URA 101 10.821 8.598 12.609 1.00 0.00 +ATOM 303 N URA 101 12.020 10.328 11.716 1.00 0.00 +ATOM 304 N1 URA 101 10.525 10.622 13.493 1.00 0.00 +ATOM 305 H URA 101 12.639 11.102 12.011 1.00 0.00 +ATOM 306 H1 URA 101 12.313 9.921 10.846 1.00 0.00 +ATOM 307 H2 URA 101 9.592 10.355 13.741 1.00 0.00 +ATOM 308 H3 URA 101 10.960 11.547 13.695 1.00 0.00 +ATOM 309 C URA 102 3.649 2.761 2.908 1.00 0.00 +ATOM 310 O URA 102 3.960 3.851 3.374 1.00 0.00 +ATOM 311 N URA 102 2.581 2.743 1.982 1.00 0.00 +ATOM 312 N1 URA 102 4.619 1.741 2.913 1.00 0.00 +ATOM 313 H URA 102 1.987 3.533 1.805 1.00 0.00 +ATOM 314 H1 URA 102 2.508 1.921 1.388 1.00 0.00 +ATOM 315 H2 URA 102 5.406 1.932 3.525 1.00 0.00 +ATOM 316 H3 URA 102 4.517 0.899 2.366 1.00 0.00 +ATOM 317 C URA 103 14.665 2.035 2.340 1.00 0.00 +ATOM 318 O URA 103 14.505 3.161 2.003 1.00 0.00 +ATOM 319 N URA 103 14.400 1.825 3.706 1.00 0.00 +ATOM 320 N1 URA 103 14.119 1.079 1.503 1.00 0.00 +ATOM 321 H URA 103 14.097 0.860 3.910 1.00 0.00 +ATOM 322 H1 URA 103 15.049 2.175 4.383 1.00 0.00 +ATOM 323 H2 URA 103 13.795 0.231 1.961 1.00 0.00 +ATOM 324 H3 URA 103 14.039 1.333 0.504 1.00 0.00 +ATOM 325 C URA 104 11.562 11.624 4.584 1.00 0.00 +ATOM 326 O URA 104 10.628 12.130 3.987 1.00 0.00 +ATOM 327 N URA 104 12.882 12.185 4.467 1.00 0.00 +ATOM 328 N1 URA 104 11.311 11.178 5.827 1.00 0.00 +ATOM 329 H URA 104 13.699 11.607 4.498 1.00 0.00 +ATOM 330 H1 URA 104 13.025 13.045 3.867 1.00 0.00 +ATOM 331 H2 URA 104 10.452 10.622 5.951 1.00 0.00 +ATOM 332 H3 URA 104 11.937 11.525 6.533 1.00 0.00 +ATOM 333 C URA 105 11.840 4.585 8.086 1.00 0.00 +ATOM 334 O URA 105 12.698 5.046 8.802 1.00 0.00 +ATOM 335 N URA 105 11.829 3.236 7.834 1.00 0.00 +ATOM 336 N1 URA 105 11.342 5.416 7.088 1.00 0.00 +ATOM 337 H URA 105 11.199 2.887 7.123 1.00 0.00 +ATOM 338 H1 URA 105 12.446 2.652 8.402 1.00 0.00 +ATOM 339 H2 URA 105 11.712 6.365 7.013 1.00 0.00 +ATOM 340 H3 URA 105 10.413 5.224 6.708 1.00 0.00 +ATOM 341 C URA 106 1.414 7.281 6.445 1.00 0.00 +ATOM 342 O URA 106 2.486 7.776 6.159 1.00 0.00 +ATOM 343 N URA 106 0.647 6.552 5.559 1.00 0.00 +ATOM 344 N1 URA 106 0.996 7.127 7.770 1.00 0.00 +ATOM 345 H URA 106 15.889 6.032 5.819 1.00 0.00 +ATOM 346 H1 URA 106 0.955 6.646 4.597 1.00 0.00 +ATOM 347 H2 URA 106 1.453 7.559 8.524 1.00 0.00 +ATOM 348 H3 URA 106 0.028 6.782 7.946 1.00 0.00 +ATOM 349 C URA 107 7.717 13.578 7.728 1.00 0.00 +ATOM 350 O URA 107 6.819 13.606 6.869 1.00 0.00 +ATOM 351 N URA 107 8.147 12.401 8.284 1.00 0.00 +ATOM 352 N1 URA 107 7.981 14.726 8.518 1.00 0.00 +ATOM 353 H URA 107 7.685 11.546 7.996 1.00 0.00 +ATOM 354 H1 URA 107 8.924 12.400 8.947 1.00 0.00 +ATOM 355 H2 URA 107 8.737 14.710 9.198 1.00 0.00 +ATOM 356 H3 URA 107 7.883 15.608 8.028 1.00 0.00 +ATOM 357 C URA 108 5.755 15.406 0.328 1.00 0.00 +ATOM 358 O URA 108 5.637 14.277 0.773 1.00 0.00 +ATOM 359 N URA 108 7.119 15.694 0.146 1.00 0.00 +ATOM 360 N1 URA 108 5.057 15.793 15.283 1.00 0.00 +ATOM 361 H URA 108 7.770 15.101 0.659 1.00 0.00 +ATOM 362 H1 URA 108 7.462 0.422 15.708 1.00 0.00 +ATOM 363 H2 URA 108 5.540 0.299 14.586 1.00 0.00 +ATOM 364 H3 URA 108 4.257 15.279 14.954 1.00 0.00 +ATOM 365 C URA 109 11.610 10.092 0.566 1.00 0.00 +ATOM 366 O URA 109 11.521 11.227 0.106 1.00 0.00 +ATOM 367 N URA 109 11.304 9.921 1.995 1.00 0.00 +ATOM 368 N1 URA 109 12.260 9.053 15.950 1.00 0.00 +ATOM 369 H URA 109 11.793 9.126 2.349 1.00 0.00 +ATOM 370 H1 URA 109 10.803 10.581 2.623 1.00 0.00 +ATOM 371 H2 URA 109 12.527 9.104 14.972 1.00 0.00 +ATOM 372 H3 URA 109 12.540 8.284 0.460 1.00 0.00 +ATOM 373 C URA 110 13.804 7.307 13.347 1.00 0.00 +ATOM 374 O URA 110 14.379 7.836 14.218 1.00 0.00 +ATOM 375 N URA 110 13.157 6.057 13.588 1.00 0.00 +ATOM 376 N1 URA 110 14.282 7.575 12.074 1.00 0.00 +ATOM 377 H URA 110 12.672 5.919 14.467 1.00 0.00 +ATOM 378 H1 URA 110 12.784 5.574 12.770 1.00 0.00 +ATOM 379 H2 URA 110 15.007 8.243 11.884 1.00 0.00 +ATOM 380 H3 URA 110 14.038 6.960 11.317 1.00 0.00 +ATOM 381 C URA 111 3.017 11.818 12.216 1.00 0.00 +ATOM 382 O URA 111 3.247 11.641 11.070 1.00 0.00 +ATOM 383 N URA 111 3.921 12.566 12.918 1.00 0.00 +ATOM 384 N1 URA 111 2.290 10.968 12.930 1.00 0.00 +ATOM 385 H URA 111 3.898 12.369 13.871 1.00 0.00 +ATOM 386 H1 URA 111 4.420 13.327 12.435 1.00 0.00 +ATOM 387 H2 URA 111 1.598 10.394 12.506 1.00 0.00 +ATOM 388 H3 URA 111 2.536 10.855 13.908 1.00 0.00 +ATOM 389 C URA 112 9.885 7.797 5.188 1.00 0.00 +ATOM 390 O URA 112 10.558 8.110 6.152 1.00 0.00 +ATOM 391 N URA 112 8.833 8.601 4.813 1.00 0.00 +ATOM 392 N1 URA 112 10.445 6.960 4.232 1.00 0.00 +ATOM 393 H URA 112 8.581 9.380 5.353 1.00 0.00 +ATOM 394 H1 URA 112 8.588 8.636 3.808 1.00 0.00 +ATOM 395 H2 URA 112 9.883 6.690 3.400 1.00 0.00 +ATOM 396 H3 URA 112 11.341 6.539 4.365 1.00 0.00 +ATOM 397 C URA 113 15.301 11.976 8.418 1.00 0.00 +ATOM 398 O URA 113 0.337 11.525 8.280 1.00 0.00 +ATOM 399 N URA 113 15.127 13.282 8.710 1.00 0.00 +ATOM 400 N1 URA 113 14.226 11.488 7.634 1.00 0.00 +ATOM 401 H URA 113 15.898 13.725 9.168 1.00 0.00 +ATOM 402 H1 URA 113 14.402 13.909 8.408 1.00 0.00 +ATOM 403 H2 URA 113 13.314 11.969 7.678 1.00 0.00 +ATOM 404 H3 URA 113 14.509 10.988 6.799 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 2.00000 step= 4000 +REMARK THIS IS A SIMULATION BOX +CRYST1 16.065 16.065 16.065 90.00 90.00 90.00 P 1 1 +MODEL 9 +ATOM 1 O SLV 1 3.179 0.622 12.885 1.00 0.00 +ATOM 2 H SLV 1 2.980 15.880 13.479 1.00 0.00 +ATOM 3 H1 SLV 1 3.355 0.068 12.083 1.00 0.00 +ATOM 4 O SLV 2 10.071 15.874 15.865 1.00 0.00 +ATOM 5 H SLV 2 9.855 16.012 0.769 1.00 0.00 +ATOM 6 H1 SLV 2 9.452 15.206 15.519 1.00 0.00 +ATOM 7 O SLV 3 4.036 6.276 15.745 1.00 0.00 +ATOM 8 H SLV 3 3.548 6.843 15.120 1.00 0.00 +ATOM 9 H1 SLV 3 3.611 5.467 15.630 1.00 0.00 +ATOM 10 O SLV 4 13.191 11.329 14.731 1.00 0.00 +ATOM 11 H SLV 4 12.944 11.211 15.681 1.00 0.00 +ATOM 12 H1 SLV 4 14.156 11.019 14.737 1.00 0.00 +ATOM 13 O SLV 5 3.278 13.497 8.266 1.00 0.00 +ATOM 14 H SLV 5 2.742 14.254 7.909 1.00 0.00 +ATOM 15 H1 SLV 5 3.515 13.015 7.438 1.00 0.00 +ATOM 16 O SLV 6 3.383 3.178 10.621 1.00 0.00 +ATOM 17 H SLV 6 2.893 3.967 10.932 1.00 0.00 +ATOM 18 H1 SLV 6 3.720 2.751 11.430 1.00 0.00 +ATOM 19 O SLV 7 9.071 12.628 1.094 1.00 0.00 +ATOM 20 H SLV 7 9.802 12.032 1.463 1.00 0.00 +ATOM 21 H1 SLV 7 9.036 12.289 0.190 1.00 0.00 +ATOM 22 O SLV 8 12.981 8.514 5.700 1.00 0.00 +ATOM 23 H SLV 8 13.465 9.309 5.338 1.00 0.00 +ATOM 24 H1 SLV 8 12.293 8.283 5.064 1.00 0.00 +ATOM 25 O SLV 9 13.418 3.367 14.552 1.00 0.00 +ATOM 26 H SLV 9 13.835 4.181 14.108 1.00 0.00 +ATOM 27 H1 SLV 9 13.445 2.621 13.855 1.00 0.00 +ATOM 28 O SLV 10 1.127 0.540 4.563 1.00 0.00 +ATOM 29 H SLV 10 1.904 0.104 4.147 1.00 0.00 +ATOM 30 H1 SLV 10 0.426 0.272 3.913 1.00 0.00 +ATOM 31 O SLV 11 4.740 6.526 5.681 1.00 0.00 +ATOM 32 H SLV 11 4.426 7.467 5.584 1.00 0.00 +ATOM 33 H1 SLV 11 3.911 6.075 5.976 1.00 0.00 +ATOM 34 O SLV 12 10.999 15.620 5.865 1.00 0.00 +ATOM 35 H SLV 12 10.422 0.078 6.452 1.00 0.00 +ATOM 36 H1 SLV 12 10.654 15.825 4.977 1.00 0.00 +ATOM 37 O SLV 13 4.878 5.237 8.157 1.00 0.00 +ATOM 38 H SLV 13 5.081 6.204 7.971 1.00 0.00 +ATOM 39 H1 SLV 13 3.927 5.146 7.774 1.00 0.00 +ATOM 40 O SLV 14 11.566 6.272 1.111 1.00 0.00 +ATOM 41 H SLV 14 11.392 5.381 0.772 1.00 0.00 +ATOM 42 H1 SLV 14 10.683 6.643 0.951 1.00 0.00 +ATOM 43 O SLV 15 15.687 11.020 4.832 1.00 0.00 +ATOM 44 H SLV 15 15.374 10.946 5.752 1.00 0.00 +ATOM 45 H1 SLV 15 15.290 10.233 4.418 1.00 0.00 +ATOM 46 O SLV 16 6.129 4.494 0.825 1.00 0.00 +ATOM 47 H SLV 16 5.646 5.326 0.995 1.00 0.00 +ATOM 48 H1 SLV 16 6.296 4.426 15.901 1.00 0.00 +ATOM 49 O SLV 17 10.995 9.149 8.547 1.00 0.00 +ATOM 50 H SLV 17 10.049 9.109 8.767 1.00 0.00 +ATOM 51 H1 SLV 17 11.002 9.428 7.608 1.00 0.00 +ATOM 52 O SLV 18 4.227 6.510 2.428 1.00 0.00 +ATOM 53 H SLV 18 3.900 6.207 1.563 1.00 0.00 +ATOM 54 H1 SLV 18 3.399 6.319 2.947 1.00 0.00 +ATOM 55 O SLV 19 14.519 11.429 1.344 1.00 0.00 +ATOM 56 H SLV 19 13.891 11.083 2.041 1.00 0.00 +ATOM 57 H1 SLV 19 15.379 11.451 1.817 1.00 0.00 +ATOM 58 O SLV 20 5.842 9.071 10.014 1.00 0.00 +ATOM 59 H SLV 20 5.160 8.530 10.330 1.00 0.00 +ATOM 60 H1 SLV 20 5.433 9.850 9.582 1.00 0.00 +ATOM 61 O SLV 21 7.261 7.337 7.254 1.00 0.00 +ATOM 62 H SLV 21 7.480 6.469 7.667 1.00 0.00 +ATOM 63 H1 SLV 21 7.051 7.072 6.337 1.00 0.00 +ATOM 64 O SLV 22 11.351 15.215 9.578 1.00 0.00 +ATOM 65 H SLV 22 10.998 14.512 10.136 1.00 0.00 +ATOM 66 H1 SLV 22 10.658 15.841 9.477 1.00 0.00 +ATOM 67 O SLV 23 6.205 3.150 9.371 1.00 0.00 +ATOM 68 H SLV 23 6.118 2.620 8.508 1.00 0.00 +ATOM 69 H1 SLV 23 5.713 3.955 9.078 1.00 0.00 +ATOM 70 O SLV 24 3.226 15.353 3.381 1.00 0.00 +ATOM 71 H SLV 24 3.583 15.434 2.465 1.00 0.00 +ATOM 72 H1 SLV 24 4.010 15.344 4.048 1.00 0.00 +ATOM 73 O SLV 25 12.901 5.549 4.283 1.00 0.00 +ATOM 74 H SLV 25 13.444 5.670 3.473 1.00 0.00 +ATOM 75 H1 SLV 25 13.589 5.647 5.026 1.00 0.00 +ATOM 76 O SLV 26 5.656 2.869 6.099 1.00 0.00 +ATOM 77 H SLV 26 4.840 2.985 5.531 1.00 0.00 +ATOM 78 H1 SLV 26 6.253 3.481 5.637 1.00 0.00 +ATOM 79 O SLV 27 8.595 3.350 10.480 1.00 0.00 +ATOM 80 H SLV 27 7.624 3.230 10.247 1.00 0.00 +ATOM 81 H1 SLV 27 8.673 4.184 10.999 1.00 0.00 +ATOM 82 O SLV 28 14.425 0.019 5.587 1.00 0.00 +ATOM 83 H SLV 28 14.408 15.748 4.655 1.00 0.00 +ATOM 84 H1 SLV 28 13.960 15.399 6.110 1.00 0.00 +ATOM 85 O SLV 29 1.673 15.862 7.215 1.00 0.00 +ATOM 86 H SLV 29 2.288 0.518 7.354 1.00 0.00 +ATOM 87 H1 SLV 29 1.452 16.041 6.282 1.00 0.00 +ATOM 88 O SLV 30 15.225 0.125 13.261 1.00 0.00 +ATOM 89 H SLV 30 14.579 15.723 12.767 1.00 0.00 +ATOM 90 H1 SLV 30 15.794 0.672 12.620 1.00 0.00 +ATOM 91 O SLV 31 7.947 6.798 1.438 1.00 0.00 +ATOM 92 H SLV 31 7.327 7.488 1.149 1.00 0.00 +ATOM 93 H1 SLV 31 8.287 6.460 0.586 1.00 0.00 +ATOM 94 O SLV 32 0.643 3.217 4.954 1.00 0.00 +ATOM 95 H SLV 32 0.150 2.632 5.559 1.00 0.00 +ATOM 96 H1 SLV 32 1.309 2.550 4.712 1.00 0.00 +ATOM 97 O SLV 33 12.682 14.163 7.257 1.00 0.00 +ATOM 98 H SLV 33 12.047 14.698 6.696 1.00 0.00 +ATOM 99 H1 SLV 33 12.446 14.553 8.143 1.00 0.00 +ATOM 100 O SLV 34 5.874 1.755 11.887 1.00 0.00 +ATOM 101 H SLV 34 6.071 2.056 10.943 1.00 0.00 +ATOM 102 H1 SLV 34 5.361 0.934 11.641 1.00 0.00 +ATOM 103 O SLV 35 6.414 4.725 4.195 1.00 0.00 +ATOM 104 H SLV 35 5.627 5.238 4.532 1.00 0.00 +ATOM 105 H1 SLV 35 6.507 5.124 3.313 1.00 0.00 +ATOM 106 O SLV 36 9.555 14.196 11.815 1.00 0.00 +ATOM 107 H SLV 36 10.279 14.023 12.421 1.00 0.00 +ATOM 108 H1 SLV 36 9.241 15.127 12.045 1.00 0.00 +ATOM 109 O SLV 37 4.760 15.047 10.863 1.00 0.00 +ATOM 110 H SLV 37 4.824 14.363 11.552 1.00 0.00 +ATOM 111 H1 SLV 37 4.361 14.561 10.122 1.00 0.00 +ATOM 112 O SLV 38 2.864 9.591 0.476 1.00 0.00 +ATOM 113 H SLV 38 2.590 10.491 0.698 1.00 0.00 +ATOM 114 H1 SLV 38 3.533 9.620 15.856 1.00 0.00 +ATOM 115 O SLV 39 7.782 0.375 3.928 1.00 0.00 +ATOM 116 H SLV 39 8.635 16.048 3.697 1.00 0.00 +ATOM 117 H1 SLV 39 7.832 1.295 3.515 1.00 0.00 +ATOM 118 O SLV 40 14.496 8.979 3.193 1.00 0.00 +ATOM 119 H SLV 40 15.362 8.973 2.763 1.00 0.00 +ATOM 120 H1 SLV 40 14.118 8.159 2.809 1.00 0.00 +ATOM 121 O SLV 41 1.326 14.330 10.659 1.00 0.00 +ATOM 122 H SLV 41 0.708 13.876 11.259 1.00 0.00 +ATOM 123 H1 SLV 41 1.969 13.648 10.583 1.00 0.00 +ATOM 124 O SLV 42 7.721 2.865 2.624 1.00 0.00 +ATOM 125 H SLV 42 7.532 3.295 1.774 1.00 0.00 +ATOM 126 H1 SLV 42 6.871 3.149 3.035 1.00 0.00 +ATOM 127 O SLV 43 15.888 9.035 10.753 1.00 0.00 +ATOM 128 H SLV 43 15.219 8.511 10.204 1.00 0.00 +ATOM 129 H1 SLV 43 15.778 9.956 10.371 1.00 0.00 +ATOM 130 O SLV 44 11.622 0.078 13.213 1.00 0.00 +ATOM 131 H SLV 44 11.314 16.030 14.152 1.00 0.00 +ATOM 132 H1 SLV 44 11.028 0.681 12.804 1.00 0.00 +ATOM 133 O SLV 45 16.018 4.190 12.510 1.00 0.00 +ATOM 134 H SLV 45 0.839 4.554 12.769 1.00 0.00 +ATOM 135 H1 SLV 45 0.163 3.462 11.848 1.00 0.00 +ATOM 136 O SLV 46 7.570 12.172 10.853 1.00 0.00 +ATOM 137 H SLV 46 7.240 12.245 9.942 1.00 0.00 +ATOM 138 H1 SLV 46 7.949 13.064 11.068 1.00 0.00 +ATOM 139 O SLV 47 9.150 6.235 10.685 1.00 0.00 +ATOM 140 H SLV 47 9.771 6.889 11.132 1.00 0.00 +ATOM 141 H1 SLV 47 9.452 6.087 9.731 1.00 0.00 +ATOM 142 O SLV 48 8.347 4.460 14.643 1.00 0.00 +ATOM 143 H SLV 48 7.464 3.985 14.454 1.00 0.00 +ATOM 144 H1 SLV 48 9.083 3.745 14.756 1.00 0.00 +ATOM 145 O SLV 49 4.902 11.610 15.469 1.00 0.00 +ATOM 146 H SLV 49 4.328 12.117 16.054 1.00 0.00 +ATOM 147 H1 SLV 49 5.663 11.453 0.004 1.00 0.00 +ATOM 148 O SLV 50 15.291 15.941 8.747 1.00 0.00 +ATOM 149 H SLV 50 0.083 15.506 8.571 1.00 0.00 +ATOM 150 H1 SLV 50 14.748 15.552 8.033 1.00 0.00 +ATOM 151 O SLV 51 14.781 2.481 7.161 1.00 0.00 +ATOM 152 H SLV 51 14.616 1.714 6.512 1.00 0.00 +ATOM 153 H1 SLV 51 15.278 2.078 7.908 1.00 0.00 +ATOM 154 O SLV 52 10.341 11.929 9.611 1.00 0.00 +ATOM 155 H SLV 52 10.264 10.957 9.350 1.00 0.00 +ATOM 156 H1 SLV 52 10.367 11.962 10.588 1.00 0.00 +ATOM 157 O SLV 53 11.883 13.133 13.119 1.00 0.00 +ATOM 158 H SLV 53 12.256 13.928 13.521 1.00 0.00 +ATOM 159 H1 SLV 53 12.414 12.512 13.649 1.00 0.00 +ATOM 160 O SLV 54 10.142 6.694 14.590 1.00 0.00 +ATOM 161 H SLV 54 10.340 7.102 13.706 1.00 0.00 +ATOM 162 H1 SLV 54 9.784 5.788 14.462 1.00 0.00 +ATOM 163 O SLV 55 6.576 10.891 1.974 1.00 0.00 +ATOM 164 H SLV 55 6.935 10.924 2.897 1.00 0.00 +ATOM 165 H1 SLV 55 7.226 11.480 1.546 1.00 0.00 +ATOM 166 O SLV 56 5.598 15.205 4.937 1.00 0.00 +ATOM 167 H SLV 56 6.458 15.541 4.533 1.00 0.00 +ATOM 168 H1 SLV 56 5.867 14.508 5.608 1.00 0.00 +ATOM 169 O SLV 57 11.014 2.913 3.618 1.00 0.00 +ATOM 170 H SLV 57 10.900 3.030 2.646 1.00 0.00 +ATOM 171 H1 SLV 57 11.230 3.811 3.901 1.00 0.00 +ATOM 172 O SLV 58 5.793 3.245 14.246 1.00 0.00 +ATOM 173 H SLV 58 5.763 2.707 13.405 1.00 0.00 +ATOM 174 H1 SLV 58 4.856 3.597 14.339 1.00 0.00 +ATOM 175 O SLV 59 8.465 4.803 8.078 1.00 0.00 +ATOM 176 H SLV 59 8.920 4.201 7.450 1.00 0.00 +ATOM 177 H1 SLV 59 8.029 4.201 8.672 1.00 0.00 +ATOM 178 O SLV 60 2.564 8.162 10.403 1.00 0.00 +ATOM 179 H SLV 60 2.854 8.319 9.469 1.00 0.00 +ATOM 180 H1 SLV 60 1.673 8.566 10.543 1.00 0.00 +ATOM 181 O SLV 61 8.923 3.519 5.575 1.00 0.00 +ATOM 182 H SLV 61 8.599 4.402 5.328 1.00 0.00 +ATOM 183 H1 SLV 61 9.482 3.262 4.822 1.00 0.00 +ATOM 184 O SLV 62 1.022 8.619 2.375 1.00 0.00 +ATOM 185 H SLV 62 1.868 8.791 1.927 1.00 0.00 +ATOM 186 H1 SLV 62 1.173 7.620 2.448 1.00 0.00 +ATOM 187 O SLV 63 3.073 2.149 7.994 1.00 0.00 +ATOM 188 H SLV 63 3.970 2.274 7.628 1.00 0.00 +ATOM 189 H1 SLV 63 3.070 2.672 8.831 1.00 0.00 +ATOM 190 O SLV 64 6.158 8.728 0.476 1.00 0.00 +ATOM 191 H SLV 64 5.933 9.566 1.052 1.00 0.00 +ATOM 192 H1 SLV 64 5.286 8.483 0.073 1.00 0.00 +ATOM 193 O SLV 65 0.882 13.179 3.187 1.00 0.00 +ATOM 194 H SLV 65 1.621 13.511 3.785 1.00 0.00 +ATOM 195 H1 SLV 65 0.492 12.486 3.766 1.00 0.00 +ATOM 196 O SLV 66 10.641 3.376 12.748 1.00 0.00 +ATOM 197 H SLV 66 11.346 3.295 12.067 1.00 0.00 +ATOM 198 H1 SLV 66 9.761 3.254 12.344 1.00 0.00 +ATOM 199 O SLV 67 8.818 0.893 12.167 1.00 0.00 +ATOM 200 H SLV 67 7.986 1.336 12.306 1.00 0.00 +ATOM 201 H1 SLV 67 8.848 0.836 11.143 1.00 0.00 +ATOM 202 O SLV 68 2.814 3.476 14.608 1.00 0.00 +ATOM 203 H SLV 68 1.874 3.349 14.845 1.00 0.00 +ATOM 204 H1 SLV 68 2.929 2.561 14.290 1.00 0.00 +ATOM 205 O SLV 69 3.670 10.404 8.415 1.00 0.00 +ATOM 206 H SLV 69 3.168 11.091 8.936 1.00 0.00 +ATOM 207 H1 SLV 69 3.315 10.547 7.515 1.00 0.00 +ATOM 208 O SLV 70 15.773 5.391 15.900 1.00 0.00 +ATOM 209 H SLV 70 15.752 5.504 14.941 1.00 0.00 +ATOM 210 H1 SLV 70 0.241 4.554 15.934 1.00 0.00 +ATOM 211 O SLV 71 2.960 10.379 4.393 1.00 0.00 +ATOM 212 H SLV 71 1.972 10.508 4.357 1.00 0.00 +ATOM 213 H1 SLV 71 3.005 9.413 4.515 1.00 0.00 +ATOM 214 O SLV 72 12.993 13.708 1.150 1.00 0.00 +ATOM 215 H SLV 72 13.711 13.052 0.951 1.00 0.00 +ATOM 216 H1 SLV 72 12.436 13.618 0.379 1.00 0.00 +ATOM 217 O SLV 73 11.081 3.172 0.082 1.00 0.00 +ATOM 218 H SLV 73 10.774 2.218 0.295 1.00 0.00 +ATOM 219 H1 SLV 73 11.863 3.135 15.542 1.00 0.00 +ATOM 220 O SLV 74 16.008 13.187 14.134 1.00 0.00 +ATOM 221 H SLV 74 15.728 12.275 14.372 1.00 0.00 +ATOM 222 H1 SLV 74 15.601 13.255 13.261 1.00 0.00 +ATOM 223 O SLV 75 13.299 4.465 11.625 1.00 0.00 +ATOM 224 H SLV 75 14.239 4.471 11.915 1.00 0.00 +ATOM 225 H1 SLV 75 13.356 4.314 10.656 1.00 0.00 +ATOM 226 O SLV 76 14.668 13.282 11.591 1.00 0.00 +ATOM 227 H SLV 76 14.326 12.484 11.085 1.00 0.00 +ATOM 228 H1 SLV 76 13.859 13.799 11.549 1.00 0.00 +ATOM 229 O SLV 77 0.509 1.545 11.349 1.00 0.00 +ATOM 230 H SLV 77 1.420 1.371 10.970 1.00 0.00 +ATOM 231 H1 SLV 77 15.903 1.141 10.701 1.00 0.00 +ATOM 232 O SLV 78 7.177 10.313 12.812 1.00 0.00 +ATOM 233 H SLV 78 7.619 10.950 12.224 1.00 0.00 +ATOM 234 H1 SLV 78 7.239 9.510 12.274 1.00 0.00 +ATOM 235 O SLV 79 14.587 14.767 3.182 1.00 0.00 +ATOM 236 H SLV 79 13.957 14.257 2.600 1.00 0.00 +ATOM 237 H1 SLV 79 15.404 14.263 3.080 1.00 0.00 +ATOM 238 O SLV 80 2.630 4.858 6.382 1.00 0.00 +ATOM 239 H SLV 80 1.804 4.431 6.628 1.00 0.00 +ATOM 240 H1 SLV 80 2.741 4.454 5.538 1.00 0.00 +ATOM 241 O SLV 81 1.634 11.989 0.445 1.00 0.00 +ATOM 242 H SLV 81 1.933 12.578 1.224 1.00 0.00 +ATOM 243 H1 SLV 81 0.990 12.566 15.975 1.00 0.00 +ATOM 244 O SLV 82 1.921 7.229 13.990 1.00 0.00 +ATOM 245 H SLV 82 2.308 7.747 13.261 1.00 0.00 +ATOM 246 H1 SLV 82 1.819 7.819 14.798 1.00 0.00 +ATOM 247 O SLV 83 15.764 10.508 14.843 1.00 0.00 +ATOM 248 H SLV 83 15.588 9.566 14.595 1.00 0.00 +ATOM 249 H1 SLV 83 0.121 10.458 15.738 1.00 0.00 +ATOM 250 O SLV 84 9.274 0.833 9.270 1.00 0.00 +ATOM 251 H SLV 84 9.410 1.742 9.606 1.00 0.00 +ATOM 252 H1 SLV 84 9.011 0.812 8.316 1.00 0.00 +ATOM 253 O SLV 85 8.343 8.894 9.176 1.00 0.00 +ATOM 254 H SLV 85 8.086 8.223 8.486 1.00 0.00 +ATOM 255 H1 SLV 85 7.555 8.883 9.741 1.00 0.00 +ATOM 256 O SLV 86 14.638 5.425 6.645 1.00 0.00 +ATOM 257 H SLV 86 13.936 5.362 7.357 1.00 0.00 +ATOM 258 H1 SLV 86 15.230 4.634 6.713 1.00 0.00 +ATOM 259 O SLV 87 2.418 5.699 11.673 1.00 0.00 +ATOM 260 H SLV 87 2.205 6.086 12.580 1.00 0.00 +ATOM 261 H1 SLV 87 2.550 6.530 11.080 1.00 0.00 +ATOM 262 O SLV 88 3.434 12.902 5.634 1.00 0.00 +ATOM 263 H SLV 88 4.264 13.354 5.339 1.00 0.00 +ATOM 264 H1 SLV 88 3.496 12.045 5.146 1.00 0.00 +ATOM 265 O SLV 89 0.826 1.017 15.526 1.00 0.00 +ATOM 266 H SLV 89 0.510 1.193 0.371 1.00 0.00 +ATOM 267 H1 SLV 89 0.159 0.414 15.077 1.00 0.00 +ATOM 268 O SLV 90 9.895 14.848 2.692 1.00 0.00 +ATOM 269 H SLV 90 9.474 14.210 2.021 1.00 0.00 +ATOM 270 H1 SLV 90 10.257 14.161 3.289 1.00 0.00 +ATOM 271 O SLV 91 13.644 8.227 8.988 1.00 0.00 +ATOM 272 H SLV 91 13.877 7.828 8.109 1.00 0.00 +ATOM 273 H1 SLV 91 12.651 8.291 8.940 1.00 0.00 +ATOM 274 O SLV 92 1.225 5.999 2.808 1.00 0.00 +ATOM 275 H SLV 92 0.902 5.916 1.869 1.00 0.00 +ATOM 276 H1 SLV 92 0.798 5.217 3.219 1.00 0.00 +ATOM 277 O SLV 93 7.176 7.074 13.057 1.00 0.00 +ATOM 278 H SLV 93 8.099 6.933 13.267 1.00 0.00 +ATOM 279 H1 SLV 93 7.108 6.725 12.151 1.00 0.00 +ATOM 280 O SLV 94 7.961 10.874 15.181 1.00 0.00 +ATOM 281 H SLV 94 7.936 9.922 15.420 1.00 0.00 +ATOM 282 H1 SLV 94 7.578 10.879 14.282 1.00 0.00 +ATOM 283 O SLV 95 7.178 11.415 4.604 1.00 0.00 +ATOM 284 H SLV 95 7.387 12.077 5.300 1.00 0.00 +ATOM 285 H1 SLV 95 6.584 10.784 5.108 1.00 0.00 +ATOM 286 O SLV 96 4.608 8.620 14.112 1.00 0.00 +ATOM 287 H SLV 96 5.238 7.910 13.855 1.00 0.00 +ATOM 288 H1 SLV 96 5.170 9.364 13.909 1.00 0.00 +ATOM 289 O SLV 97 8.114 1.007 6.791 1.00 0.00 +ATOM 290 H SLV 97 8.178 1.947 6.466 1.00 0.00 +ATOM 291 H1 SLV 97 7.303 0.658 6.376 1.00 0.00 +ATOM 292 O SLV 98 14.164 6.301 1.856 1.00 0.00 +ATOM 293 H SLV 98 14.811 6.095 1.128 1.00 0.00 +ATOM 294 H1 SLV 98 13.296 6.404 1.469 1.00 0.00 +ATOM 295 O SLV 99 5.775 9.806 6.445 1.00 0.00 +ATOM 296 H SLV 99 5.724 8.906 6.855 1.00 0.00 +ATOM 297 H1 SLV 99 5.185 10.291 7.062 1.00 0.00 +ATOM 298 O SLV 100 2.496 14.858 14.495 1.00 0.00 +ATOM 299 H SLV 100 1.792 14.344 14.133 1.00 0.00 +ATOM 300 H1 SLV 100 2.003 15.540 15.006 1.00 0.00 +ATOM 301 C URA 101 11.081 9.277 12.499 1.00 0.00 +ATOM 302 O URA 101 10.609 8.204 12.177 1.00 0.00 +ATOM 303 N URA 101 12.471 9.617 12.313 1.00 0.00 +ATOM 304 N1 URA 101 10.126 10.242 12.728 1.00 0.00 +ATOM 305 H URA 101 12.697 10.503 12.767 1.00 0.00 +ATOM 306 H1 URA 101 13.119 8.842 12.175 1.00 0.00 +ATOM 307 H2 URA 101 9.193 9.866 12.873 1.00 0.00 +ATOM 308 H3 URA 101 10.324 11.134 13.107 1.00 0.00 +ATOM 309 C URA 102 3.757 2.878 3.087 1.00 0.00 +ATOM 310 O URA 102 3.317 3.385 4.116 1.00 0.00 +ATOM 311 N URA 102 2.961 2.722 1.975 1.00 0.00 +ATOM 312 N1 URA 102 4.981 2.183 2.995 1.00 0.00 +ATOM 313 H URA 102 1.971 2.997 2.054 1.00 0.00 +ATOM 314 H1 URA 102 3.277 2.067 1.264 1.00 0.00 +ATOM 315 H2 URA 102 5.507 1.920 3.824 1.00 0.00 +ATOM 316 H3 URA 102 5.526 2.257 2.134 1.00 0.00 +ATOM 317 C URA 103 14.818 2.076 1.982 1.00 0.00 +ATOM 318 O URA 103 15.992 2.383 1.665 1.00 0.00 +ATOM 319 N URA 103 14.301 2.456 3.209 1.00 0.00 +ATOM 320 N1 URA 103 13.907 1.697 1.021 1.00 0.00 +ATOM 321 H URA 103 13.316 2.480 3.405 1.00 0.00 +ATOM 322 H1 URA 103 14.987 2.469 3.960 1.00 0.00 +ATOM 323 H2 URA 103 13.205 0.987 1.215 1.00 0.00 +ATOM 324 H3 URA 103 14.063 1.825 0.035 1.00 0.00 +ATOM 325 C URA 104 11.276 12.037 4.684 1.00 0.00 +ATOM 326 O URA 104 10.283 12.058 3.963 1.00 0.00 +ATOM 327 N URA 104 12.429 12.736 4.404 1.00 0.00 +ATOM 328 N1 URA 104 10.958 11.886 6.069 1.00 0.00 +ATOM 329 H URA 104 13.129 12.836 5.166 1.00 0.00 +ATOM 330 H1 URA 104 12.276 13.502 3.820 1.00 0.00 +ATOM 331 H2 URA 104 10.029 11.916 6.384 1.00 0.00 +ATOM 332 H3 URA 104 11.649 12.104 6.815 1.00 0.00 +ATOM 333 C URA 105 12.131 4.598 8.143 1.00 0.00 +ATOM 334 O URA 105 12.936 5.056 8.951 1.00 0.00 +ATOM 335 N URA 105 11.668 3.269 8.164 1.00 0.00 +ATOM 336 N1 URA 105 11.605 5.388 7.123 1.00 0.00 +ATOM 337 H URA 105 11.037 2.866 7.480 1.00 0.00 +ATOM 338 H1 URA 105 12.112 2.657 8.811 1.00 0.00 +ATOM 339 H2 URA 105 12.020 6.253 6.827 1.00 0.00 +ATOM 340 H3 URA 105 10.987 4.946 6.446 1.00 0.00 +ATOM 341 C URA 106 1.240 8.013 6.308 1.00 0.00 +ATOM 342 O URA 106 2.422 8.056 6.019 1.00 0.00 +ATOM 343 N URA 106 0.441 7.353 5.417 1.00 0.00 +ATOM 344 N1 URA 106 0.974 7.642 7.601 1.00 0.00 +ATOM 345 H URA 106 15.712 6.886 5.849 1.00 0.00 +ATOM 346 H1 URA 106 0.738 7.086 4.495 1.00 0.00 +ATOM 347 H2 URA 106 1.804 7.435 8.185 1.00 0.00 +ATOM 348 H3 URA 106 0.118 7.157 7.745 1.00 0.00 +ATOM 349 C URA 107 7.679 13.304 7.335 1.00 0.00 +ATOM 350 O URA 107 6.626 13.609 6.847 1.00 0.00 +ATOM 351 N URA 107 7.909 11.937 7.547 1.00 0.00 +ATOM 352 N1 URA 107 8.262 14.189 8.223 1.00 0.00 +ATOM 353 H URA 107 7.375 11.210 7.074 1.00 0.00 +ATOM 354 H1 URA 107 8.607 11.666 8.229 1.00 0.00 +ATOM 355 H2 URA 107 9.095 13.861 8.691 1.00 0.00 +ATOM 356 H3 URA 107 7.848 15.100 8.424 1.00 0.00 +ATOM 357 C URA 108 6.142 15.436 0.314 1.00 0.00 +ATOM 358 O URA 108 5.605 14.527 0.915 1.00 0.00 +ATOM 359 N URA 108 6.592 0.453 1.035 1.00 0.00 +ATOM 360 N1 URA 108 6.781 15.099 15.174 1.00 0.00 +ATOM 361 H URA 108 6.422 0.489 2.016 1.00 0.00 +ATOM 362 H1 URA 108 7.315 1.033 0.584 1.00 0.00 +ATOM 363 H2 URA 108 7.181 15.814 14.611 1.00 0.00 +ATOM 364 H3 URA 108 6.721 14.097 14.923 1.00 0.00 +ATOM 365 C URA 109 11.655 9.742 1.171 1.00 0.00 +ATOM 366 O URA 109 11.225 10.846 0.752 1.00 0.00 +ATOM 367 N URA 109 10.953 9.033 2.142 1.00 0.00 +ATOM 368 N1 URA 109 12.306 8.878 0.212 1.00 0.00 +ATOM 369 H URA 109 11.047 8.052 2.322 1.00 0.00 +ATOM 370 H1 URA 109 10.242 9.526 2.667 1.00 0.00 +ATOM 371 H2 URA 109 12.598 9.327 15.411 1.00 0.00 +ATOM 372 H3 URA 109 12.266 7.850 0.230 1.00 0.00 +ATOM 373 C URA 110 14.217 7.129 13.515 1.00 0.00 +ATOM 374 O URA 110 14.559 8.178 14.112 1.00 0.00 +ATOM 375 N URA 110 13.208 6.410 13.974 1.00 0.00 +ATOM 376 N1 URA 110 14.474 6.981 12.193 1.00 0.00 +ATOM 377 H URA 110 12.839 6.599 14.890 1.00 0.00 +ATOM 378 H1 URA 110 12.641 5.919 13.302 1.00 0.00 +ATOM 379 H2 URA 110 15.273 7.506 11.877 1.00 0.00 +ATOM 380 H3 URA 110 13.773 6.560 11.555 1.00 0.00 +ATOM 381 C URA 111 2.947 11.175 11.753 1.00 0.00 +ATOM 382 O URA 111 2.941 11.733 10.654 1.00 0.00 +ATOM 383 N URA 111 4.067 11.028 12.502 1.00 0.00 +ATOM 384 N1 URA 111 1.729 11.062 12.502 1.00 0.00 +ATOM 385 H URA 111 4.039 10.784 13.502 1.00 0.00 +ATOM 386 H1 URA 111 4.913 11.549 12.268 1.00 0.00 +ATOM 387 H2 URA 111 0.860 10.749 12.038 1.00 0.00 +ATOM 388 H3 URA 111 1.669 11.051 13.509 1.00 0.00 +ATOM 389 C URA 112 9.212 7.928 4.680 1.00 0.00 +ATOM 390 O URA 112 10.143 8.502 5.253 1.00 0.00 +ATOM 391 N URA 112 8.154 8.621 4.085 1.00 0.00 +ATOM 392 N1 URA 112 9.517 6.691 4.059 1.00 0.00 +ATOM 393 H URA 112 8.006 9.580 4.443 1.00 0.00 +ATOM 394 H1 URA 112 7.513 8.166 3.451 1.00 0.00 +ATOM 395 H2 URA 112 9.074 6.499 3.182 1.00 0.00 +ATOM 396 H3 URA 112 10.270 6.130 4.507 1.00 0.00 +ATOM 397 C URA 113 15.220 11.731 8.348 1.00 0.00 +ATOM 398 O URA 113 15.749 10.698 7.862 1.00 0.00 +ATOM 399 N URA 113 15.788 12.978 8.098 1.00 0.00 +ATOM 400 N1 URA 113 13.974 11.662 9.026 1.00 0.00 +ATOM 401 H URA 113 0.712 13.132 7.847 1.00 0.00 +ATOM 402 H1 URA 113 15.262 13.546 8.707 1.00 0.00 +ATOM 403 H2 URA 113 13.281 12.292 8.707 1.00 0.00 +ATOM 404 H3 URA 113 13.593 10.725 9.080 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 2.25000 step= 4500 +REMARK THIS IS A SIMULATION BOX +CRYST1 16.065 16.065 16.065 90.00 90.00 90.00 P 1 1 +MODEL 10 +ATOM 1 O SLV 1 2.968 15.936 11.977 1.00 0.00 +ATOM 2 H SLV 1 2.030 15.645 11.603 1.00 0.00 +ATOM 3 H1 SLV 1 3.315 15.162 12.530 1.00 0.00 +ATOM 4 O SLV 2 10.645 14.649 15.156 1.00 0.00 +ATOM 5 H SLV 2 10.890 15.188 15.932 1.00 0.00 +ATOM 6 H1 SLV 2 10.530 13.795 15.658 1.00 0.00 +ATOM 7 O SLV 3 3.728 5.904 0.395 1.00 0.00 +ATOM 8 H SLV 3 3.883 6.691 15.780 1.00 0.00 +ATOM 9 H1 SLV 3 3.110 5.386 15.929 1.00 0.00 +ATOM 10 O SLV 4 13.518 12.367 15.138 1.00 0.00 +ATOM 11 H SLV 4 12.894 12.119 15.815 1.00 0.00 +ATOM 12 H1 SLV 4 14.243 11.685 15.268 1.00 0.00 +ATOM 13 O SLV 5 3.085 14.308 7.574 1.00 0.00 +ATOM 14 H SLV 5 2.606 15.002 7.025 1.00 0.00 +ATOM 15 H1 SLV 5 3.263 13.616 6.893 1.00 0.00 +ATOM 16 O SLV 6 4.081 2.028 10.660 1.00 0.00 +ATOM 17 H SLV 6 3.726 2.918 10.636 1.00 0.00 +ATOM 18 H1 SLV 6 3.415 1.550 11.233 1.00 0.00 +ATOM 19 O SLV 7 9.673 12.818 1.060 1.00 0.00 +ATOM 20 H SLV 7 9.514 12.369 1.942 1.00 0.00 +ATOM 21 H1 SLV 7 9.322 12.133 0.424 1.00 0.00 +ATOM 22 O SLV 8 12.425 8.146 5.564 1.00 0.00 +ATOM 23 H SLV 8 11.786 7.431 5.916 1.00 0.00 +ATOM 24 H1 SLV 8 11.812 8.652 4.997 1.00 0.00 +ATOM 25 O SLV 9 13.335 3.430 15.278 1.00 0.00 +ATOM 26 H SLV 9 13.829 3.584 14.413 1.00 0.00 +ATOM 27 H1 SLV 9 13.828 2.783 15.885 1.00 0.00 +ATOM 28 O SLV 10 0.929 0.892 4.178 1.00 0.00 +ATOM 29 H SLV 10 1.598 0.561 3.553 1.00 0.00 +ATOM 30 H1 SLV 10 0.096 0.353 3.929 1.00 0.00 +ATOM 31 O SLV 11 4.359 6.850 6.069 1.00 0.00 +ATOM 32 H SLV 11 4.982 6.885 5.302 1.00 0.00 +ATOM 33 H1 SLV 11 3.629 7.483 5.925 1.00 0.00 +ATOM 34 O SLV 12 10.480 0.353 6.129 1.00 0.00 +ATOM 35 H SLV 12 10.042 15.885 5.456 1.00 0.00 +ATOM 36 H1 SLV 12 9.743 0.851 6.552 1.00 0.00 +ATOM 37 O SLV 13 4.353 5.534 9.198 1.00 0.00 +ATOM 38 H SLV 13 3.866 6.167 9.781 1.00 0.00 +ATOM 39 H1 SLV 13 3.782 4.954 8.607 1.00 0.00 +ATOM 40 O SLV 14 11.044 6.416 0.724 1.00 0.00 +ATOM 41 H SLV 14 10.271 5.864 1.026 1.00 0.00 +ATOM 42 H1 SLV 14 10.906 6.410 15.790 1.00 0.00 +ATOM 43 O SLV 15 0.259 11.048 4.363 1.00 0.00 +ATOM 44 H SLV 15 0.162 10.918 5.321 1.00 0.00 +ATOM 45 H1 SLV 15 15.849 10.244 4.072 1.00 0.00 +ATOM 46 O SLV 16 6.076 3.931 1.022 1.00 0.00 +ATOM 47 H SLV 16 5.173 4.264 1.262 1.00 0.00 +ATOM 48 H1 SLV 16 5.882 3.583 0.122 1.00 0.00 +ATOM 49 O SLV 17 10.814 8.691 8.287 1.00 0.00 +ATOM 50 H SLV 17 9.924 8.538 8.746 1.00 0.00 +ATOM 51 H1 SLV 17 10.540 8.655 7.327 1.00 0.00 +ATOM 52 O SLV 18 4.699 7.137 2.946 1.00 0.00 +ATOM 53 H SLV 18 5.013 8.051 2.832 1.00 0.00 +ATOM 54 H1 SLV 18 4.283 6.876 2.046 1.00 0.00 +ATOM 55 O SLV 19 14.477 12.076 2.268 1.00 0.00 +ATOM 56 H SLV 19 13.730 11.481 1.956 1.00 0.00 +ATOM 57 H1 SLV 19 14.694 11.575 3.061 1.00 0.00 +ATOM 58 O SLV 20 5.867 8.764 10.740 1.00 0.00 +ATOM 59 H SLV 20 5.532 7.968 10.292 1.00 0.00 +ATOM 60 H1 SLV 20 5.032 9.345 10.683 1.00 0.00 +ATOM 61 O SLV 21 6.758 7.481 7.566 1.00 0.00 +ATOM 62 H SLV 21 7.041 6.580 7.306 1.00 0.00 +ATOM 63 H1 SLV 21 5.815 7.265 7.594 1.00 0.00 +ATOM 64 O SLV 22 11.542 14.962 9.670 1.00 0.00 +ATOM 65 H SLV 22 10.955 14.287 10.090 1.00 0.00 +ATOM 66 H1 SLV 22 11.037 15.816 9.760 1.00 0.00 +ATOM 67 O SLV 23 6.269 2.472 8.813 1.00 0.00 +ATOM 68 H SLV 23 5.794 2.390 7.913 1.00 0.00 +ATOM 69 H1 SLV 23 5.545 2.728 9.386 1.00 0.00 +ATOM 70 O SLV 24 3.436 14.352 2.972 1.00 0.00 +ATOM 71 H SLV 24 3.902 14.002 2.169 1.00 0.00 +ATOM 72 H1 SLV 24 4.275 14.598 3.461 1.00 0.00 +ATOM 73 O SLV 25 13.248 5.528 4.538 1.00 0.00 +ATOM 74 H SLV 25 12.937 6.411 4.324 1.00 0.00 +ATOM 75 H1 SLV 25 13.494 5.442 5.458 1.00 0.00 +ATOM 76 O SLV 26 5.526 2.930 6.284 1.00 0.00 +ATOM 77 H SLV 26 4.697 2.892 5.756 1.00 0.00 +ATOM 78 H1 SLV 26 5.825 3.803 6.019 1.00 0.00 +ATOM 79 O SLV 27 8.836 3.299 11.005 1.00 0.00 +ATOM 80 H SLV 27 7.920 2.967 11.158 1.00 0.00 +ATOM 81 H1 SLV 27 8.665 4.272 10.886 1.00 0.00 +ATOM 82 O SLV 28 13.533 2.028 5.377 1.00 0.00 +ATOM 83 H SLV 28 13.219 1.102 5.505 1.00 0.00 +ATOM 84 H1 SLV 28 12.705 2.496 5.145 1.00 0.00 +ATOM 85 O SLV 29 0.959 15.851 6.779 1.00 0.00 +ATOM 86 H SLV 29 1.289 0.522 7.414 1.00 0.00 +ATOM 87 H1 SLV 29 0.563 0.287 6.033 1.00 0.00 +ATOM 88 O SLV 30 15.208 1.007 14.418 1.00 0.00 +ATOM 89 H SLV 30 14.249 0.944 14.400 1.00 0.00 +ATOM 90 H1 SLV 30 15.366 1.088 13.442 1.00 0.00 +ATOM 91 O SLV 31 8.061 6.313 1.167 1.00 0.00 +ATOM 92 H SLV 31 7.857 7.268 0.993 1.00 0.00 +ATOM 93 H1 SLV 31 7.626 5.750 0.469 1.00 0.00 +ATOM 94 O SLV 32 0.944 3.498 5.255 1.00 0.00 +ATOM 95 H SLV 32 0.015 3.352 5.657 1.00 0.00 +ATOM 96 H1 SLV 32 1.195 2.583 4.922 1.00 0.00 +ATOM 97 O SLV 33 12.660 15.259 7.139 1.00 0.00 +ATOM 98 H SLV 33 11.860 15.523 6.610 1.00 0.00 +ATOM 99 H1 SLV 33 12.125 14.927 7.952 1.00 0.00 +ATOM 100 O SLV 34 6.499 1.110 11.978 1.00 0.00 +ATOM 101 H SLV 34 5.566 1.469 11.846 1.00 0.00 +ATOM 102 H1 SLV 34 6.530 0.225 11.510 1.00 0.00 +ATOM 103 O SLV 35 6.181 5.218 4.473 1.00 0.00 +ATOM 104 H SLV 35 5.534 5.835 4.067 1.00 0.00 +ATOM 105 H1 SLV 35 5.819 4.414 4.078 1.00 0.00 +ATOM 106 O SLV 36 9.759 13.623 11.881 1.00 0.00 +ATOM 107 H SLV 36 10.717 13.731 12.011 1.00 0.00 +ATOM 108 H1 SLV 36 9.324 14.409 12.274 1.00 0.00 +ATOM 109 O SLV 37 4.753 15.073 9.830 1.00 0.00 +ATOM 110 H SLV 37 4.385 14.873 8.928 1.00 0.00 +ATOM 111 H1 SLV 37 4.036 15.553 10.283 1.00 0.00 +ATOM 112 O SLV 38 3.116 8.956 0.518 1.00 0.00 +ATOM 113 H SLV 38 2.889 9.932 0.410 1.00 0.00 +ATOM 114 H1 SLV 38 3.872 8.859 15.891 1.00 0.00 +ATOM 115 O SLV 39 7.657 1.020 4.120 1.00 0.00 +ATOM 116 H SLV 39 8.587 0.804 3.918 1.00 0.00 +ATOM 117 H1 SLV 39 7.646 1.985 3.791 1.00 0.00 +ATOM 118 O SLV 40 15.033 9.040 2.338 1.00 0.00 +ATOM 119 H SLV 40 15.965 8.731 2.400 1.00 0.00 +ATOM 120 H1 SLV 40 14.514 8.179 2.452 1.00 0.00 +ATOM 121 O SLV 41 1.186 14.171 10.944 1.00 0.00 +ATOM 122 H SLV 41 0.228 13.924 10.873 1.00 0.00 +ATOM 123 H1 SLV 41 1.727 13.506 10.481 1.00 0.00 +ATOM 124 O SLV 42 8.634 3.366 2.379 1.00 0.00 +ATOM 125 H SLV 42 9.383 3.296 1.808 1.00 0.00 +ATOM 126 H1 SLV 42 7.842 3.646 1.869 1.00 0.00 +ATOM 127 O SLV 43 0.120 9.407 9.417 1.00 0.00 +ATOM 128 H SLV 43 15.546 8.772 9.040 1.00 0.00 +ATOM 129 H1 SLV 43 0.243 10.085 8.703 1.00 0.00 +ATOM 130 O SLV 44 12.363 1.124 14.097 1.00 0.00 +ATOM 131 H SLV 44 11.398 1.376 13.740 1.00 0.00 +ATOM 132 H1 SLV 44 12.717 2.012 14.346 1.00 0.00 +ATOM 133 O SLV 45 16.009 3.016 12.206 1.00 0.00 +ATOM 134 H SLV 45 0.727 3.486 11.830 1.00 0.00 +ATOM 135 H1 SLV 45 15.992 2.206 11.652 1.00 0.00 +ATOM 136 O SLV 46 6.182 13.100 11.213 1.00 0.00 +ATOM 137 H SLV 46 5.614 13.672 10.638 1.00 0.00 +ATOM 138 H1 SLV 46 7.054 13.552 11.248 1.00 0.00 +ATOM 139 O SLV 47 8.637 5.866 10.047 1.00 0.00 +ATOM 140 H SLV 47 8.768 6.855 9.964 1.00 0.00 +ATOM 141 H1 SLV 47 8.317 5.650 9.110 1.00 0.00 +ATOM 142 O SLV 48 8.550 4.672 14.617 1.00 0.00 +ATOM 143 H SLV 48 7.903 4.008 14.372 1.00 0.00 +ATOM 144 H1 SLV 48 9.365 4.255 14.283 1.00 0.00 +ATOM 145 O SLV 49 4.042 11.120 15.020 1.00 0.00 +ATOM 146 H SLV 49 3.329 11.816 15.139 1.00 0.00 +ATOM 147 H1 SLV 49 4.840 11.504 15.523 1.00 0.00 +ATOM 148 O SLV 50 14.677 0.404 8.376 1.00 0.00 +ATOM 149 H SLV 50 15.290 0.108 7.656 1.00 0.00 +ATOM 150 H1 SLV 50 13.795 0.098 8.033 1.00 0.00 +ATOM 151 O SLV 51 15.138 3.055 7.498 1.00 0.00 +ATOM 152 H SLV 51 14.514 2.685 6.838 1.00 0.00 +ATOM 153 H1 SLV 51 15.146 2.427 8.244 1.00 0.00 +ATOM 154 O SLV 52 11.028 11.679 9.191 1.00 0.00 +ATOM 155 H SLV 52 11.111 10.699 9.189 1.00 0.00 +ATOM 156 H1 SLV 52 10.473 11.816 9.958 1.00 0.00 +ATOM 157 O SLV 53 12.385 13.716 12.941 1.00 0.00 +ATOM 158 H SLV 53 12.033 14.426 13.589 1.00 0.00 +ATOM 159 H1 SLV 53 12.954 13.102 13.482 1.00 0.00 +ATOM 160 O SLV 54 10.451 6.697 14.173 1.00 0.00 +ATOM 161 H SLV 54 10.539 7.322 13.384 1.00 0.00 +ATOM 162 H1 SLV 54 9.537 6.384 14.103 1.00 0.00 +ATOM 163 O SLV 55 5.800 12.131 0.960 1.00 0.00 +ATOM 164 H SLV 55 5.919 12.032 1.932 1.00 0.00 +ATOM 165 H1 SLV 55 5.562 13.074 0.876 1.00 0.00 +ATOM 166 O SLV 56 5.805 15.118 4.491 1.00 0.00 +ATOM 167 H SLV 56 6.287 15.967 4.574 1.00 0.00 +ATOM 168 H1 SLV 56 6.210 14.651 5.234 1.00 0.00 +ATOM 169 O SLV 57 11.635 3.373 3.799 1.00 0.00 +ATOM 170 H SLV 57 11.388 3.046 2.886 1.00 0.00 +ATOM 171 H1 SLV 57 12.453 3.907 3.695 1.00 0.00 +ATOM 172 O SLV 58 6.400 3.286 14.209 1.00 0.00 +ATOM 173 H SLV 58 6.572 2.932 13.345 1.00 0.00 +ATOM 174 H1 SLV 58 5.526 2.901 14.401 1.00 0.00 +ATOM 175 O SLV 59 7.837 4.888 7.507 1.00 0.00 +ATOM 176 H SLV 59 7.967 4.641 6.524 1.00 0.00 +ATOM 177 H1 SLV 59 7.314 4.149 7.870 1.00 0.00 +ATOM 178 O SLV 60 3.029 7.944 10.106 1.00 0.00 +ATOM 179 H SLV 60 3.428 8.339 9.300 1.00 0.00 +ATOM 180 H1 SLV 60 2.147 8.372 10.092 1.00 0.00 +ATOM 181 O SLV 61 9.314 3.973 5.334 1.00 0.00 +ATOM 182 H SLV 61 8.867 4.110 4.463 1.00 0.00 +ATOM 183 H1 SLV 61 10.205 3.641 5.073 1.00 0.00 +ATOM 184 O SLV 62 1.399 7.841 2.224 1.00 0.00 +ATOM 185 H SLV 62 2.015 8.317 1.592 1.00 0.00 +ATOM 186 H1 SLV 62 1.918 7.085 2.649 1.00 0.00 +ATOM 187 O SLV 63 2.101 1.790 8.311 1.00 0.00 +ATOM 188 H SLV 63 2.265 2.759 8.046 1.00 0.00 +ATOM 189 H1 SLV 63 2.868 1.598 8.893 1.00 0.00 +ATOM 190 O SLV 64 7.002 9.048 1.072 1.00 0.00 +ATOM 191 H SLV 64 7.007 10.036 1.254 1.00 0.00 +ATOM 192 H1 SLV 64 6.226 8.768 0.519 1.00 0.00 +ATOM 193 O SLV 65 0.932 13.641 3.672 1.00 0.00 +ATOM 194 H SLV 65 1.842 13.979 3.426 1.00 0.00 +ATOM 195 H1 SLV 65 0.951 12.707 3.944 1.00 0.00 +ATOM 196 O SLV 66 10.461 3.192 13.285 1.00 0.00 +ATOM 197 H SLV 66 11.394 3.446 12.917 1.00 0.00 +ATOM 198 H1 SLV 66 9.927 3.234 12.406 1.00 0.00 +ATOM 199 O SLV 67 9.173 0.179 12.300 1.00 0.00 +ATOM 200 H SLV 67 8.446 0.726 12.451 1.00 0.00 +ATOM 201 H1 SLV 67 9.643 0.516 11.510 1.00 0.00 +ATOM 202 O SLV 68 3.805 1.975 14.254 1.00 0.00 +ATOM 203 H SLV 68 3.015 1.989 14.873 1.00 0.00 +ATOM 204 H1 SLV 68 3.450 1.573 13.392 1.00 0.00 +ATOM 205 O SLV 69 3.841 10.089 8.266 1.00 0.00 +ATOM 206 H SLV 69 3.866 10.998 8.626 1.00 0.00 +ATOM 207 H1 SLV 69 3.097 10.071 7.632 1.00 0.00 +ATOM 208 O SLV 70 0.708 5.310 0.287 1.00 0.00 +ATOM 209 H SLV 70 0.695 5.853 1.113 1.00 0.00 +ATOM 210 H1 SLV 70 0.164 4.468 0.480 1.00 0.00 +ATOM 211 O SLV 71 2.598 10.960 3.140 1.00 0.00 +ATOM 212 H SLV 71 1.726 10.886 3.674 1.00 0.00 +ATOM 213 H1 SLV 71 2.302 11.076 2.205 1.00 0.00 +ATOM 214 O SLV 72 12.026 13.882 1.895 1.00 0.00 +ATOM 215 H SLV 72 12.795 13.321 1.669 1.00 0.00 +ATOM 216 H1 SLV 72 11.222 13.406 1.542 1.00 0.00 +ATOM 217 O SLV 73 11.417 2.621 0.843 1.00 0.00 +ATOM 218 H SLV 73 12.226 2.989 0.511 1.00 0.00 +ATOM 219 H1 SLV 73 11.310 1.944 0.206 1.00 0.00 +ATOM 220 O SLV 74 0.328 13.829 14.243 1.00 0.00 +ATOM 221 H SLV 74 0.003 12.935 13.956 1.00 0.00 +ATOM 222 H1 SLV 74 15.711 14.157 14.904 1.00 0.00 +ATOM 223 O SLV 75 12.942 3.612 12.265 1.00 0.00 +ATOM 224 H SLV 75 13.874 3.378 12.162 1.00 0.00 +ATOM 225 H1 SLV 75 12.708 4.107 11.468 1.00 0.00 +ATOM 226 O SLV 76 14.224 14.254 10.566 1.00 0.00 +ATOM 227 H SLV 76 13.733 14.376 11.449 1.00 0.00 +ATOM 228 H1 SLV 76 13.686 14.786 9.915 1.00 0.00 +ATOM 229 O SLV 77 15.909 0.525 10.749 1.00 0.00 +ATOM 230 H SLV 77 15.966 15.623 10.821 1.00 0.00 +ATOM 231 H1 SLV 77 15.427 0.571 9.893 1.00 0.00 +ATOM 232 O SLV 78 6.963 10.826 12.888 1.00 0.00 +ATOM 233 H SLV 78 6.652 11.626 12.388 1.00 0.00 +ATOM 234 H1 SLV 78 6.991 10.046 12.266 1.00 0.00 +ATOM 235 O SLV 79 14.798 15.224 3.808 1.00 0.00 +ATOM 236 H SLV 79 13.979 14.695 3.607 1.00 0.00 +ATOM 237 H1 SLV 79 15.491 14.507 3.844 1.00 0.00 +ATOM 238 O SLV 80 3.014 4.163 7.026 1.00 0.00 +ATOM 239 H SLV 80 2.157 3.839 6.561 1.00 0.00 +ATOM 240 H1 SLV 80 3.204 4.996 6.543 1.00 0.00 +ATOM 241 O SLV 81 1.205 11.664 0.879 1.00 0.00 +ATOM 242 H SLV 81 0.420 11.988 1.308 1.00 0.00 +ATOM 243 H1 SLV 81 1.707 12.389 0.508 1.00 0.00 +ATOM 244 O SLV 82 1.996 6.932 14.554 1.00 0.00 +ATOM 245 H SLV 82 2.450 7.729 14.915 1.00 0.00 +ATOM 246 H1 SLV 82 1.228 6.750 15.192 1.00 0.00 +ATOM 247 O SLV 83 15.407 10.552 15.094 1.00 0.00 +ATOM 248 H SLV 83 15.200 9.623 15.373 1.00 0.00 +ATOM 249 H1 SLV 83 16.062 10.887 15.768 1.00 0.00 +ATOM 250 O SLV 84 10.054 1.184 9.802 1.00 0.00 +ATOM 251 H SLV 84 9.916 2.105 10.149 1.00 0.00 +ATOM 252 H1 SLV 84 9.663 1.263 8.882 1.00 0.00 +ATOM 253 O SLV 85 8.370 8.785 9.423 1.00 0.00 +ATOM 254 H SLV 85 7.871 8.294 8.712 1.00 0.00 +ATOM 255 H1 SLV 85 7.538 8.935 9.975 1.00 0.00 +ATOM 256 O SLV 86 14.263 5.690 7.259 1.00 0.00 +ATOM 257 H SLV 86 13.999 6.125 8.099 1.00 0.00 +ATOM 258 H1 SLV 86 14.479 4.812 7.551 1.00 0.00 +ATOM 259 O SLV 87 1.954 4.869 11.892 1.00 0.00 +ATOM 260 H SLV 87 1.572 5.166 12.760 1.00 0.00 +ATOM 261 H1 SLV 87 2.113 5.730 11.455 1.00 0.00 +ATOM 262 O SLV 88 3.368 12.608 5.279 1.00 0.00 +ATOM 263 H SLV 88 3.108 13.339 4.681 1.00 0.00 +ATOM 264 H1 SLV 88 3.443 11.817 4.695 1.00 0.00 +ATOM 265 O SLV 89 1.464 0.547 0.052 1.00 0.00 +ATOM 266 H SLV 89 0.971 1.308 0.384 1.00 0.00 +ATOM 267 H1 SLV 89 1.167 0.459 15.178 1.00 0.00 +ATOM 268 O SLV 90 9.674 15.161 3.379 1.00 0.00 +ATOM 269 H SLV 90 8.851 15.126 2.788 1.00 0.00 +ATOM 270 H1 SLV 90 10.318 14.572 2.957 1.00 0.00 +ATOM 271 O SLV 91 13.608 8.080 8.532 1.00 0.00 +ATOM 272 H SLV 91 13.594 7.944 7.569 1.00 0.00 +ATOM 273 H1 SLV 91 12.746 8.496 8.683 1.00 0.00 +ATOM 274 O SLV 92 1.962 5.280 3.291 1.00 0.00 +ATOM 275 H SLV 92 1.478 4.611 3.871 1.00 0.00 +ATOM 276 H1 SLV 92 2.893 5.000 3.359 1.00 0.00 +ATOM 277 O SLV 93 6.883 7.120 13.368 1.00 0.00 +ATOM 278 H SLV 93 6.863 6.526 12.588 1.00 0.00 +ATOM 279 H1 SLV 93 7.505 6.608 13.974 1.00 0.00 +ATOM 280 O SLV 94 8.815 11.004 15.350 1.00 0.00 +ATOM 281 H SLV 94 8.641 10.068 15.548 1.00 0.00 +ATOM 282 H1 SLV 94 8.657 11.025 14.376 1.00 0.00 +ATOM 283 O SLV 95 6.163 11.646 3.655 1.00 0.00 +ATOM 284 H SLV 95 6.621 12.152 4.337 1.00 0.00 +ATOM 285 H1 SLV 95 5.319 11.365 4.030 1.00 0.00 +ATOM 286 O SLV 96 4.985 8.056 14.880 1.00 0.00 +ATOM 287 H SLV 96 5.770 7.684 14.297 1.00 0.00 +ATOM 288 H1 SLV 96 4.780 8.915 14.469 1.00 0.00 +ATOM 289 O SLV 97 8.284 1.120 7.554 1.00 0.00 +ATOM 290 H SLV 97 7.668 1.545 8.209 1.00 0.00 +ATOM 291 H1 SLV 97 7.616 0.937 6.878 1.00 0.00 +ATOM 292 O SLV 98 14.045 6.359 1.640 1.00 0.00 +ATOM 293 H SLV 98 14.305 6.419 0.670 1.00 0.00 +ATOM 294 H1 SLV 98 13.055 6.414 1.497 1.00 0.00 +ATOM 295 O SLV 99 5.595 9.724 6.008 1.00 0.00 +ATOM 296 H SLV 99 6.308 9.017 6.130 1.00 0.00 +ATOM 297 H1 SLV 99 4.974 9.578 6.779 1.00 0.00 +ATOM 298 O SLV 100 2.841 13.433 15.458 1.00 0.00 +ATOM 299 H SLV 100 2.131 13.328 14.836 1.00 0.00 +ATOM 300 H1 SLV 100 2.895 14.410 15.607 1.00 0.00 +ATOM 301 C URA 101 11.031 9.663 12.521 1.00 0.00 +ATOM 302 O URA 101 10.315 8.716 12.176 1.00 0.00 +ATOM 303 N URA 101 12.258 9.618 13.121 1.00 0.00 +ATOM 304 N1 URA 101 10.465 10.912 12.721 1.00 0.00 +ATOM 305 H URA 101 12.829 10.394 13.335 1.00 0.00 +ATOM 306 H1 URA 101 12.779 8.731 13.255 1.00 0.00 +ATOM 307 H2 URA 101 9.535 11.137 12.381 1.00 0.00 +ATOM 308 H3 URA 101 11.079 11.681 12.966 1.00 0.00 +ATOM 309 C URA 102 4.038 2.644 2.762 1.00 0.00 +ATOM 310 O URA 102 4.068 3.587 3.526 1.00 0.00 +ATOM 311 N URA 102 2.923 2.331 2.089 1.00 0.00 +ATOM 312 N1 URA 102 5.002 1.665 2.839 1.00 0.00 +ATOM 313 H URA 102 2.251 3.066 2.062 1.00 0.00 +ATOM 314 H1 URA 102 2.882 1.609 1.391 1.00 0.00 +ATOM 315 H2 URA 102 5.824 1.739 3.419 1.00 0.00 +ATOM 316 H3 URA 102 4.800 0.811 2.348 1.00 0.00 +ATOM 317 C URA 103 14.757 2.366 1.790 1.00 0.00 +ATOM 318 O URA 103 15.555 2.704 1.011 1.00 0.00 +ATOM 319 N URA 103 14.517 3.144 2.842 1.00 0.00 +ATOM 320 N1 URA 103 14.148 1.098 1.724 1.00 0.00 +ATOM 321 H URA 103 14.172 2.652 3.672 1.00 0.00 +ATOM 322 H1 URA 103 14.836 4.091 2.911 1.00 0.00 +ATOM 323 H2 URA 103 13.937 0.651 2.612 1.00 0.00 +ATOM 324 H3 URA 103 14.219 0.598 0.838 1.00 0.00 +ATOM 325 C URA 104 10.995 11.845 4.628 1.00 0.00 +ATOM 326 O URA 104 10.175 12.201 3.828 1.00 0.00 +ATOM 327 N URA 104 12.297 12.220 4.556 1.00 0.00 +ATOM 328 N1 URA 104 10.559 11.853 5.951 1.00 0.00 +ATOM 329 H URA 104 12.883 11.787 5.219 1.00 0.00 +ATOM 330 H1 URA 104 12.654 12.817 3.799 1.00 0.00 +ATOM 331 H2 URA 104 9.581 12.190 6.043 1.00 0.00 +ATOM 332 H3 URA 104 11.213 12.115 6.651 1.00 0.00 +ATOM 333 C URA 105 11.165 4.600 8.527 1.00 0.00 +ATOM 334 O URA 105 11.977 4.497 9.423 1.00 0.00 +ATOM 335 N URA 105 10.936 3.487 7.720 1.00 0.00 +ATOM 336 N1 URA 105 10.952 5.783 7.903 1.00 0.00 +ATOM 337 H URA 105 10.181 3.528 7.067 1.00 0.00 +ATOM 338 H1 URA 105 11.370 2.582 7.970 1.00 0.00 +ATOM 339 H2 URA 105 11.390 6.606 8.281 1.00 0.00 +ATOM 340 H3 URA 105 10.189 5.827 7.246 1.00 0.00 +ATOM 341 C URA 106 1.156 8.102 6.285 1.00 0.00 +ATOM 342 O URA 106 2.156 8.827 6.178 1.00 0.00 +ATOM 343 N URA 106 0.514 7.641 5.137 1.00 0.00 +ATOM 344 N1 URA 106 1.132 7.224 7.333 1.00 0.00 +ATOM 345 H URA 106 0.105 6.721 5.154 1.00 0.00 +ATOM 346 H1 URA 106 0.763 7.995 4.211 1.00 0.00 +ATOM 347 H2 URA 106 1.698 7.520 8.089 1.00 0.00 +ATOM 348 H3 URA 106 0.430 6.502 7.487 1.00 0.00 +ATOM 349 C URA 107 7.811 13.135 7.598 1.00 0.00 +ATOM 350 O URA 107 7.183 13.742 6.734 1.00 0.00 +ATOM 351 N URA 107 7.606 11.758 7.863 1.00 0.00 +ATOM 352 N1 URA 107 8.934 13.669 8.123 1.00 0.00 +ATOM 353 H URA 107 6.964 11.249 7.270 1.00 0.00 +ATOM 354 H1 URA 107 8.300 11.261 8.397 1.00 0.00 +ATOM 355 H2 URA 107 9.714 13.125 8.464 1.00 0.00 +ATOM 356 H3 URA 107 8.835 14.650 8.299 1.00 0.00 +ATOM 357 C URA 108 6.376 15.264 15.884 1.00 0.00 +ATOM 358 O URA 108 5.390 14.931 0.462 1.00 0.00 +ATOM 359 N URA 108 6.718 0.516 15.633 1.00 0.00 +ATOM 360 N1 URA 108 7.329 14.305 15.537 1.00 0.00 +ATOM 361 H URA 108 6.290 1.296 0.091 1.00 0.00 +ATOM 362 H1 URA 108 7.617 0.683 15.244 1.00 0.00 +ATOM 363 H2 URA 108 8.234 14.480 15.104 1.00 0.00 +ATOM 364 H3 URA 108 7.124 13.338 15.721 1.00 0.00 +ATOM 365 C URA 109 11.648 9.932 1.117 1.00 0.00 +ATOM 366 O URA 109 12.249 10.943 0.979 1.00 0.00 +ATOM 367 N URA 109 11.358 9.374 2.293 1.00 0.00 +ATOM 368 N1 URA 109 11.291 9.276 16.053 1.00 0.00 +ATOM 369 H URA 109 11.227 8.352 2.260 1.00 0.00 +ATOM 370 H1 URA 109 11.626 9.932 3.092 1.00 0.00 +ATOM 371 H2 URA 109 11.463 9.571 15.100 1.00 0.00 +ATOM 372 H3 URA 109 10.883 8.367 0.132 1.00 0.00 +ATOM 373 C URA 110 14.490 6.934 13.955 1.00 0.00 +ATOM 374 O URA 110 14.504 7.477 15.018 1.00 0.00 +ATOM 375 N URA 110 13.260 6.515 13.442 1.00 0.00 +ATOM 376 N1 URA 110 15.524 7.113 13.000 1.00 0.00 +ATOM 377 H URA 110 12.488 6.574 14.109 1.00 0.00 +ATOM 378 H1 URA 110 13.122 6.598 12.439 1.00 0.00 +ATOM 379 H2 URA 110 0.124 7.862 13.127 1.00 0.00 +ATOM 380 H3 URA 110 15.406 6.738 12.059 1.00 0.00 +ATOM 381 C URA 111 2.695 11.426 11.446 1.00 0.00 +ATOM 382 O URA 111 2.744 11.786 10.282 1.00 0.00 +ATOM 383 N URA 111 3.766 10.743 11.885 1.00 0.00 +ATOM 384 N1 URA 111 1.538 10.730 11.750 1.00 0.00 +ATOM 385 H URA 111 3.719 10.577 12.889 1.00 0.00 +ATOM 386 H1 URA 111 4.601 10.814 11.329 1.00 0.00 +ATOM 387 H2 URA 111 0.765 10.828 11.098 1.00 0.00 +ATOM 388 H3 URA 111 1.556 10.188 12.610 1.00 0.00 +ATOM 389 C URA 112 8.976 8.004 4.564 1.00 0.00 +ATOM 390 O URA 112 9.553 8.274 5.593 1.00 0.00 +ATOM 391 N URA 112 8.378 9.094 3.921 1.00 0.00 +ATOM 392 N1 URA 112 9.339 6.931 3.838 1.00 0.00 +ATOM 393 H URA 112 8.509 10.025 4.266 1.00 0.00 +ATOM 394 H1 URA 112 7.901 8.993 3.031 1.00 0.00 +ATOM 395 H2 URA 112 8.926 6.732 2.921 1.00 0.00 +ATOM 396 H3 URA 112 9.819 6.179 4.252 1.00 0.00 +ATOM 397 C URA 113 14.885 11.717 7.383 1.00 0.00 +ATOM 398 O URA 113 15.417 10.781 6.852 1.00 0.00 +ATOM 399 N URA 113 15.682 12.860 7.621 1.00 0.00 +ATOM 400 N1 URA 113 13.866 11.442 8.301 1.00 0.00 +ATOM 401 H URA 113 0.573 12.845 7.325 1.00 0.00 +ATOM 402 H1 URA 113 15.456 13.592 8.337 1.00 0.00 +ATOM 403 H2 URA 113 13.478 12.133 8.998 1.00 0.00 +ATOM 404 H3 URA 113 13.972 10.479 8.553 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 2.50000 step= 5000 +REMARK THIS IS A SIMULATION BOX +CRYST1 16.065 16.065 16.065 90.00 90.00 90.00 P 1 1 +MODEL 11 +ATOM 1 O SLV 1 2.977 15.243 11.386 1.00 0.00 +ATOM 2 H SLV 1 2.203 14.817 10.897 1.00 0.00 +ATOM 3 H1 SLV 1 3.621 15.075 10.671 1.00 0.00 +ATOM 4 O SLV 2 10.975 14.458 15.296 1.00 0.00 +ATOM 5 H SLV 2 10.875 15.391 15.485 1.00 0.00 +ATOM 6 H1 SLV 2 10.462 13.925 15.984 1.00 0.00 +ATOM 7 O SLV 3 4.890 5.886 1.191 1.00 0.00 +ATOM 8 H SLV 3 4.950 6.513 0.339 1.00 0.00 +ATOM 9 H1 SLV 3 4.051 5.436 1.180 1.00 0.00 +ATOM 10 O SLV 4 13.784 12.010 14.421 1.00 0.00 +ATOM 11 H SLV 4 13.807 12.065 15.382 1.00 0.00 +ATOM 12 H1 SLV 4 14.407 11.218 14.282 1.00 0.00 +ATOM 13 O SLV 5 4.146 13.921 7.063 1.00 0.00 +ATOM 14 H SLV 5 3.236 14.150 7.325 1.00 0.00 +ATOM 15 H1 SLV 5 4.079 13.153 6.457 1.00 0.00 +ATOM 16 O SLV 6 2.807 2.263 11.296 1.00 0.00 +ATOM 17 H SLV 6 2.503 3.142 11.591 1.00 0.00 +ATOM 18 H1 SLV 6 2.089 1.614 11.531 1.00 0.00 +ATOM 19 O SLV 7 9.928 12.935 1.031 1.00 0.00 +ATOM 20 H SLV 7 10.176 12.322 1.761 1.00 0.00 +ATOM 21 H1 SLV 7 9.359 12.408 0.415 1.00 0.00 +ATOM 22 O SLV 8 12.238 8.481 5.043 1.00 0.00 +ATOM 23 H SLV 8 12.416 7.558 4.630 1.00 0.00 +ATOM 24 H1 SLV 8 11.375 8.570 4.628 1.00 0.00 +ATOM 25 O SLV 9 12.533 4.081 15.543 1.00 0.00 +ATOM 26 H SLV 9 12.488 4.014 14.531 1.00 0.00 +ATOM 27 H1 SLV 9 13.451 3.606 15.693 1.00 0.00 +ATOM 28 O SLV 10 0.399 1.251 4.580 1.00 0.00 +ATOM 29 H SLV 10 0.830 0.417 4.760 1.00 0.00 +ATOM 30 H1 SLV 10 15.570 0.924 4.447 1.00 0.00 +ATOM 31 O SLV 11 3.673 6.917 5.978 1.00 0.00 +ATOM 32 H SLV 11 3.961 7.251 5.042 1.00 0.00 +ATOM 33 H1 SLV 11 2.685 7.193 5.960 1.00 0.00 +ATOM 34 O SLV 12 10.299 1.126 5.537 1.00 0.00 +ATOM 35 H SLV 12 9.857 1.200 4.658 1.00 0.00 +ATOM 36 H1 SLV 12 9.688 1.593 6.195 1.00 0.00 +ATOM 37 O SLV 13 3.832 5.066 9.814 1.00 0.00 +ATOM 38 H SLV 13 3.884 6.046 10.010 1.00 0.00 +ATOM 39 H1 SLV 13 3.619 5.123 8.838 1.00 0.00 +ATOM 40 O SLV 14 10.462 6.694 1.274 1.00 0.00 +ATOM 41 H SLV 14 9.487 6.723 1.323 1.00 0.00 +ATOM 42 H1 SLV 14 10.661 6.299 0.406 1.00 0.00 +ATOM 43 O SLV 15 0.450 11.719 4.299 1.00 0.00 +ATOM 44 H SLV 15 0.196 11.234 5.166 1.00 0.00 +ATOM 45 H1 SLV 15 0.495 10.948 3.603 1.00 0.00 +ATOM 46 O SLV 16 6.575 3.979 0.060 1.00 0.00 +ATOM 47 H SLV 16 6.053 4.621 0.635 1.00 0.00 +ATOM 48 H1 SLV 16 6.023 3.522 15.429 1.00 0.00 +ATOM 49 O SLV 17 10.349 8.720 8.771 1.00 0.00 +ATOM 50 H SLV 17 9.681 8.844 9.503 1.00 0.00 +ATOM 51 H1 SLV 17 9.821 8.841 7.979 1.00 0.00 +ATOM 52 O SLV 18 5.121 7.456 3.629 1.00 0.00 +ATOM 53 H SLV 18 4.584 8.232 3.486 1.00 0.00 +ATOM 54 H1 SLV 18 5.041 7.041 2.753 1.00 0.00 +ATOM 55 O SLV 19 15.406 12.090 1.317 1.00 0.00 +ATOM 56 H SLV 19 14.383 12.005 1.346 1.00 0.00 +ATOM 57 H1 SLV 19 15.668 12.289 2.272 1.00 0.00 +ATOM 58 O SLV 20 5.693 8.392 11.521 1.00 0.00 +ATOM 59 H SLV 20 5.898 7.585 12.050 1.00 0.00 +ATOM 60 H1 SLV 20 4.874 8.141 10.972 1.00 0.00 +ATOM 61 O SLV 21 6.044 7.640 7.362 1.00 0.00 +ATOM 62 H SLV 21 6.408 6.711 7.279 1.00 0.00 +ATOM 63 H1 SLV 21 5.098 7.587 7.014 1.00 0.00 +ATOM 64 O SLV 22 11.707 14.717 9.166 1.00 0.00 +ATOM 65 H SLV 22 11.021 14.200 9.637 1.00 0.00 +ATOM 66 H1 SLV 22 11.791 15.507 9.694 1.00 0.00 +ATOM 67 O SLV 23 5.395 2.657 9.498 1.00 0.00 +ATOM 68 H SLV 23 5.218 3.015 8.593 1.00 0.00 +ATOM 69 H1 SLV 23 4.679 3.002 10.045 1.00 0.00 +ATOM 70 O SLV 24 3.544 13.808 2.671 1.00 0.00 +ATOM 71 H SLV 24 3.330 14.089 1.763 1.00 0.00 +ATOM 72 H1 SLV 24 4.406 14.155 2.997 1.00 0.00 +ATOM 73 O SLV 25 12.628 6.130 3.831 1.00 0.00 +ATOM 74 H SLV 25 13.023 6.413 2.914 1.00 0.00 +ATOM 75 H1 SLV 25 13.447 6.008 4.424 1.00 0.00 +ATOM 76 O SLV 26 6.443 2.474 6.486 1.00 0.00 +ATOM 77 H SLV 26 5.523 2.220 6.222 1.00 0.00 +ATOM 78 H1 SLV 26 7.010 1.991 5.816 1.00 0.00 +ATOM 79 O SLV 27 8.223 3.489 10.142 1.00 0.00 +ATOM 80 H SLV 27 7.344 3.042 10.038 1.00 0.00 +ATOM 81 H1 SLV 27 8.040 4.467 10.144 1.00 0.00 +ATOM 82 O SLV 28 13.753 2.281 5.671 1.00 0.00 +ATOM 83 H SLV 28 13.576 1.459 5.144 1.00 0.00 +ATOM 84 H1 SLV 28 13.135 2.941 5.285 1.00 0.00 +ATOM 85 O SLV 29 1.434 15.745 7.640 1.00 0.00 +ATOM 86 H SLV 29 1.985 0.423 7.954 1.00 0.00 +ATOM 87 H1 SLV 29 1.811 15.544 6.782 1.00 0.00 +ATOM 88 O SLV 30 15.403 0.393 14.560 1.00 0.00 +ATOM 89 H SLV 30 14.605 0.857 14.363 1.00 0.00 +ATOM 90 H1 SLV 30 16.056 1.047 14.169 1.00 0.00 +ATOM 91 O SLV 31 7.717 6.664 1.455 1.00 0.00 +ATOM 92 H SLV 31 7.649 7.638 1.383 1.00 0.00 +ATOM 93 H1 SLV 31 7.347 6.403 2.316 1.00 0.00 +ATOM 94 O SLV 32 1.009 3.770 5.597 1.00 0.00 +ATOM 95 H SLV 32 0.211 3.883 6.194 1.00 0.00 +ATOM 96 H1 SLV 32 0.735 3.035 5.014 1.00 0.00 +ATOM 97 O SLV 33 11.854 14.993 6.167 1.00 0.00 +ATOM 98 H SLV 33 11.213 15.712 6.038 1.00 0.00 +ATOM 99 H1 SLV 33 11.662 14.558 7.015 1.00 0.00 +ATOM 100 O SLV 34 6.108 0.734 11.551 1.00 0.00 +ATOM 101 H SLV 34 5.948 1.511 10.902 1.00 0.00 +ATOM 102 H1 SLV 34 5.286 0.179 11.284 1.00 0.00 +ATOM 103 O SLV 35 6.775 4.989 4.196 1.00 0.00 +ATOM 104 H SLV 35 6.217 5.650 4.662 1.00 0.00 +ATOM 105 H1 SLV 35 6.091 4.374 3.754 1.00 0.00 +ATOM 106 O SLV 36 9.678 13.912 11.933 1.00 0.00 +ATOM 107 H SLV 36 10.456 14.023 12.603 1.00 0.00 +ATOM 108 H1 SLV 36 9.434 14.916 11.851 1.00 0.00 +ATOM 109 O SLV 37 4.740 15.025 9.513 1.00 0.00 +ATOM 110 H SLV 37 4.960 14.506 8.688 1.00 0.00 +ATOM 111 H1 SLV 37 4.420 15.878 9.118 1.00 0.00 +ATOM 112 O SLV 38 2.831 8.140 0.880 1.00 0.00 +ATOM 113 H SLV 38 2.352 8.927 0.605 1.00 0.00 +ATOM 114 H1 SLV 38 3.423 8.498 1.568 1.00 0.00 +ATOM 115 O SLV 39 7.505 0.778 4.704 1.00 0.00 +ATOM 116 H SLV 39 7.994 16.061 4.501 1.00 0.00 +ATOM 117 H1 SLV 39 7.640 1.265 3.840 1.00 0.00 +ATOM 118 O SLV 40 15.768 9.554 2.787 1.00 0.00 +ATOM 119 H SLV 40 0.363 8.839 2.832 1.00 0.00 +ATOM 120 H1 SLV 40 14.916 9.059 2.651 1.00 0.00 +ATOM 121 O SLV 41 0.421 13.991 11.316 1.00 0.00 +ATOM 122 H SLV 41 15.581 14.313 11.089 1.00 0.00 +ATOM 123 H1 SLV 41 0.339 13.046 11.175 1.00 0.00 +ATOM 124 O SLV 42 7.987 2.409 2.611 1.00 0.00 +ATOM 125 H SLV 42 8.387 3.319 2.547 1.00 0.00 +ATOM 126 H1 SLV 42 7.777 2.255 1.650 1.00 0.00 +ATOM 127 O SLV 43 14.953 9.507 9.711 1.00 0.00 +ATOM 128 H SLV 43 14.354 8.949 9.165 1.00 0.00 +ATOM 129 H1 SLV 43 15.541 9.903 9.031 1.00 0.00 +ATOM 130 O SLV 44 12.229 0.659 15.890 1.00 0.00 +ATOM 131 H SLV 44 12.647 15.842 15.533 1.00 0.00 +ATOM 132 H1 SLV 44 11.824 1.021 15.133 1.00 0.00 +ATOM 133 O SLV 45 15.378 2.809 12.902 1.00 0.00 +ATOM 134 H SLV 45 14.614 3.404 12.736 1.00 0.00 +ATOM 135 H1 SLV 45 15.828 2.665 12.024 1.00 0.00 +ATOM 136 O SLV 46 6.491 13.521 11.811 1.00 0.00 +ATOM 137 H SLV 46 6.565 14.243 11.155 1.00 0.00 +ATOM 138 H1 SLV 46 6.383 14.027 12.665 1.00 0.00 +ATOM 139 O SLV 47 7.407 6.206 10.061 1.00 0.00 +ATOM 140 H SLV 47 8.058 6.907 9.728 1.00 0.00 +ATOM 141 H1 SLV 47 7.079 5.684 9.288 1.00 0.00 +ATOM 142 O SLV 48 8.982 5.057 14.297 1.00 0.00 +ATOM 143 H SLV 48 8.149 4.742 14.815 1.00 0.00 +ATOM 144 H1 SLV 48 9.695 4.379 14.521 1.00 0.00 +ATOM 145 O SLV 49 3.871 10.390 14.294 1.00 0.00 +ATOM 146 H SLV 49 3.133 10.673 14.922 1.00 0.00 +ATOM 147 H1 SLV 49 4.464 11.175 14.465 1.00 0.00 +ATOM 148 O SLV 50 14.719 1.060 8.097 1.00 0.00 +ATOM 149 H SLV 50 15.318 0.313 7.830 1.00 0.00 +ATOM 150 H1 SLV 50 14.116 1.143 7.317 1.00 0.00 +ATOM 151 O SLV 51 0.005 3.339 8.701 1.00 0.00 +ATOM 152 H SLV 51 15.574 2.514 8.451 1.00 0.00 +ATOM 153 H1 SLV 51 0.932 3.034 8.588 1.00 0.00 +ATOM 154 O SLV 52 10.723 11.921 9.975 1.00 0.00 +ATOM 155 H SLV 52 10.977 11.019 10.136 1.00 0.00 +ATOM 156 H1 SLV 52 10.012 12.078 10.595 1.00 0.00 +ATOM 157 O SLV 53 12.584 14.064 13.184 1.00 0.00 +ATOM 158 H SLV 53 12.114 14.131 14.081 1.00 0.00 +ATOM 159 H1 SLV 53 13.032 13.194 13.292 1.00 0.00 +ATOM 160 O SLV 54 10.963 6.892 14.608 1.00 0.00 +ATOM 161 H SLV 54 11.157 7.381 13.773 1.00 0.00 +ATOM 162 H1 SLV 54 10.056 6.557 14.455 1.00 0.00 +ATOM 163 O SLV 55 5.459 11.735 0.890 1.00 0.00 +ATOM 164 H SLV 55 5.287 11.857 1.860 1.00 0.00 +ATOM 165 H1 SLV 55 5.278 12.596 0.461 1.00 0.00 +ATOM 166 O SLV 56 6.085 14.314 4.121 1.00 0.00 +ATOM 167 H SLV 56 5.755 15.021 4.768 1.00 0.00 +ATOM 168 H1 SLV 56 7.072 14.260 4.306 1.00 0.00 +ATOM 169 O SLV 57 11.394 3.581 4.212 1.00 0.00 +ATOM 170 H SLV 57 11.192 3.182 3.298 1.00 0.00 +ATOM 171 H1 SLV 57 11.792 4.475 3.936 1.00 0.00 +ATOM 172 O SLV 58 5.008 2.662 13.948 1.00 0.00 +ATOM 173 H SLV 58 4.317 3.241 13.556 1.00 0.00 +ATOM 174 H1 SLV 58 4.529 1.812 13.979 1.00 0.00 +ATOM 175 O SLV 59 7.084 5.027 7.560 1.00 0.00 +ATOM 176 H SLV 59 7.913 4.904 6.980 1.00 0.00 +ATOM 177 H1 SLV 59 6.725 4.142 7.377 1.00 0.00 +ATOM 178 O SLV 60 3.457 7.841 9.496 1.00 0.00 +ATOM 179 H SLV 60 4.085 8.249 8.833 1.00 0.00 +ATOM 180 H1 SLV 60 2.868 8.633 9.705 1.00 0.00 +ATOM 181 O SLV 61 9.135 4.585 5.565 1.00 0.00 +ATOM 182 H SLV 61 8.371 4.597 4.929 1.00 0.00 +ATOM 183 H1 SLV 61 9.876 4.342 4.978 1.00 0.00 +ATOM 184 O SLV 62 1.060 7.227 2.652 1.00 0.00 +ATOM 185 H SLV 62 1.670 7.469 1.906 1.00 0.00 +ATOM 186 H1 SLV 62 1.257 6.264 2.802 1.00 0.00 +ATOM 187 O SLV 63 2.586 2.056 8.348 1.00 0.00 +ATOM 188 H SLV 63 2.910 2.912 8.002 1.00 0.00 +ATOM 189 H1 SLV 63 2.679 2.137 9.310 1.00 0.00 +ATOM 190 O SLV 64 7.139 9.507 1.594 1.00 0.00 +ATOM 191 H SLV 64 6.600 10.334 1.745 1.00 0.00 +ATOM 192 H1 SLV 64 6.993 9.405 0.612 1.00 0.00 +ATOM 193 O SLV 65 1.439 14.597 4.618 1.00 0.00 +ATOM 194 H SLV 65 1.953 14.117 3.900 1.00 0.00 +ATOM 195 H1 SLV 65 0.841 13.863 4.852 1.00 0.00 +ATOM 196 O SLV 66 10.226 1.796 14.084 1.00 0.00 +ATOM 197 H SLV 66 10.591 2.459 13.458 1.00 0.00 +ATOM 198 H1 SLV 66 9.725 1.084 13.631 1.00 0.00 +ATOM 199 O SLV 67 8.754 0.392 12.416 1.00 0.00 +ATOM 200 H SLV 67 7.774 0.622 12.424 1.00 0.00 +ATOM 201 H1 SLV 67 9.086 1.018 11.695 1.00 0.00 +ATOM 202 O SLV 68 3.779 16.006 13.905 1.00 0.00 +ATOM 203 H SLV 68 3.041 0.117 14.504 1.00 0.00 +ATOM 204 H1 SLV 68 3.407 15.555 13.129 1.00 0.00 +ATOM 205 O SLV 69 3.678 9.855 7.272 1.00 0.00 +ATOM 206 H SLV 69 3.669 10.681 7.772 1.00 0.00 +ATOM 207 H1 SLV 69 2.800 9.897 6.904 1.00 0.00 +ATOM 208 O SLV 70 1.857 5.237 0.384 1.00 0.00 +ATOM 209 H SLV 70 1.310 5.159 1.190 1.00 0.00 +ATOM 210 H1 SLV 70 1.099 5.284 15.773 1.00 0.00 +ATOM 211 O SLV 71 3.654 9.937 2.776 1.00 0.00 +ATOM 212 H SLV 71 3.122 10.476 2.074 1.00 0.00 +ATOM 213 H1 SLV 71 4.241 10.650 3.102 1.00 0.00 +ATOM 214 O SLV 72 12.372 14.154 2.287 1.00 0.00 +ATOM 215 H SLV 72 12.296 13.415 1.644 1.00 0.00 +ATOM 216 H1 SLV 72 11.477 14.535 2.319 1.00 0.00 +ATOM 217 O SLV 73 11.040 3.079 1.589 1.00 0.00 +ATOM 218 H SLV 73 11.670 3.648 1.104 1.00 0.00 +ATOM 219 H1 SLV 73 10.871 2.337 0.981 1.00 0.00 +ATOM 220 O SLV 74 1.334 14.432 14.051 1.00 0.00 +ATOM 221 H SLV 74 1.261 14.261 13.039 1.00 0.00 +ATOM 222 H1 SLV 74 0.457 14.971 14.106 1.00 0.00 +ATOM 223 O SLV 75 11.634 3.262 11.893 1.00 0.00 +ATOM 224 H SLV 75 11.309 2.729 11.105 1.00 0.00 +ATOM 225 H1 SLV 75 11.735 4.187 11.497 1.00 0.00 +ATOM 226 O SLV 76 13.825 13.842 10.811 1.00 0.00 +ATOM 227 H SLV 76 13.303 14.063 11.623 1.00 0.00 +ATOM 228 H1 SLV 76 13.261 13.985 10.051 1.00 0.00 +ATOM 229 O SLV 77 15.984 1.068 11.013 1.00 0.00 +ATOM 230 H SLV 77 15.306 0.488 11.407 1.00 0.00 +ATOM 231 H1 SLV 77 15.675 1.244 10.101 1.00 0.00 +ATOM 232 O SLV 78 6.624 10.793 12.623 1.00 0.00 +ATOM 233 H SLV 78 6.693 11.600 12.085 1.00 0.00 +ATOM 234 H1 SLV 78 6.147 10.164 12.032 1.00 0.00 +ATOM 235 O SLV 79 13.770 15.679 4.324 1.00 0.00 +ATOM 236 H SLV 79 13.316 15.345 3.505 1.00 0.00 +ATOM 237 H1 SLV 79 13.403 15.090 5.018 1.00 0.00 +ATOM 238 O SLV 80 2.852 4.640 7.190 1.00 0.00 +ATOM 239 H SLV 80 2.041 4.436 6.646 1.00 0.00 +ATOM 240 H1 SLV 80 3.134 5.487 6.747 1.00 0.00 +ATOM 241 O SLV 81 2.174 11.159 0.735 1.00 0.00 +ATOM 242 H SLV 81 1.258 11.455 0.952 1.00 0.00 +ATOM 243 H1 SLV 81 2.600 12.036 0.353 1.00 0.00 +ATOM 244 O SLV 82 2.445 7.114 14.262 1.00 0.00 +ATOM 245 H SLV 82 2.557 8.033 14.460 1.00 0.00 +ATOM 246 H1 SLV 82 2.405 6.800 15.193 1.00 0.00 +ATOM 247 O SLV 83 15.270 9.812 14.780 1.00 0.00 +ATOM 248 H SLV 83 14.951 8.892 14.661 1.00 0.00 +ATOM 249 H1 SLV 83 15.499 9.861 15.740 1.00 0.00 +ATOM 250 O SLV 84 10.073 1.404 9.886 1.00 0.00 +ATOM 251 H SLV 84 9.610 2.263 9.959 1.00 0.00 +ATOM 252 H1 SLV 84 9.552 0.997 9.156 1.00 0.00 +ATOM 253 O SLV 85 7.399 9.098 9.214 1.00 0.00 +ATOM 254 H SLV 85 6.999 8.655 8.411 1.00 0.00 +ATOM 255 H1 SLV 85 6.934 8.733 10.038 1.00 0.00 +ATOM 256 O SLV 86 13.776 5.409 6.586 1.00 0.00 +ATOM 257 H SLV 86 13.255 6.135 7.131 1.00 0.00 +ATOM 258 H1 SLV 86 13.605 4.587 7.126 1.00 0.00 +ATOM 259 O SLV 87 3.016 4.713 12.651 1.00 0.00 +ATOM 260 H SLV 87 2.900 5.472 13.261 1.00 0.00 +ATOM 261 H1 SLV 87 3.730 5.002 12.054 1.00 0.00 +ATOM 262 O SLV 88 2.968 12.037 5.482 1.00 0.00 +ATOM 263 H SLV 88 3.637 12.111 4.768 1.00 0.00 +ATOM 264 H1 SLV 88 2.128 11.893 4.958 1.00 0.00 +ATOM 265 O SLV 89 1.807 0.162 15.960 1.00 0.00 +ATOM 266 H SLV 89 1.562 15.417 15.515 1.00 0.00 +ATOM 267 H1 SLV 89 0.944 0.403 0.243 1.00 0.00 +ATOM 268 O SLV 90 9.145 14.845 3.673 1.00 0.00 +ATOM 269 H SLV 90 8.940 14.295 2.854 1.00 0.00 +ATOM 270 H1 SLV 90 9.828 14.345 4.149 1.00 0.00 +ATOM 271 O SLV 91 12.983 8.214 7.916 1.00 0.00 +ATOM 272 H SLV 91 12.712 8.728 7.097 1.00 0.00 +ATOM 273 H1 SLV 91 12.074 8.024 8.281 1.00 0.00 +ATOM 274 O SLV 92 2.747 4.831 3.638 1.00 0.00 +ATOM 275 H SLV 92 2.123 4.423 4.317 1.00 0.00 +ATOM 276 H1 SLV 92 3.561 4.339 3.872 1.00 0.00 +ATOM 277 O SLV 93 7.505 6.517 12.721 1.00 0.00 +ATOM 278 H SLV 93 7.643 6.274 11.794 1.00 0.00 +ATOM 279 H1 SLV 93 8.087 5.991 13.346 1.00 0.00 +ATOM 280 O SLV 94 8.052 11.069 15.273 1.00 0.00 +ATOM 281 H SLV 94 7.393 11.130 15.984 1.00 0.00 +ATOM 282 H1 SLV 94 7.575 10.932 14.418 1.00 0.00 +ATOM 283 O SLV 95 5.512 11.648 3.853 1.00 0.00 +ATOM 284 H SLV 95 5.753 12.587 4.104 1.00 0.00 +ATOM 285 H1 SLV 95 5.876 11.104 4.609 1.00 0.00 +ATOM 286 O SLV 96 6.165 8.640 15.205 1.00 0.00 +ATOM 287 H SLV 96 6.821 8.593 14.459 1.00 0.00 +ATOM 288 H1 SLV 96 5.456 9.110 14.783 1.00 0.00 +ATOM 289 O SLV 97 7.941 0.879 8.379 1.00 0.00 +ATOM 290 H SLV 97 7.359 1.698 8.287 1.00 0.00 +ATOM 291 H1 SLV 97 7.779 0.340 7.560 1.00 0.00 +ATOM 292 O SLV 98 13.880 6.050 1.194 1.00 0.00 +ATOM 293 H SLV 98 14.505 6.034 0.414 1.00 0.00 +ATOM 294 H1 SLV 98 12.944 6.021 0.844 1.00 0.00 +ATOM 295 O SLV 99 6.131 10.192 5.915 1.00 0.00 +ATOM 296 H SLV 99 6.882 9.536 5.896 1.00 0.00 +ATOM 297 H1 SLV 99 5.424 9.865 6.506 1.00 0.00 +ATOM 298 O SLV 100 3.477 13.405 15.601 1.00 0.00 +ATOM 299 H SLV 100 2.648 13.700 15.178 1.00 0.00 +ATOM 300 H1 SLV 100 4.157 14.070 15.311 1.00 0.00 +ATOM 301 C URA 101 11.571 10.217 12.409 1.00 0.00 +ATOM 302 O URA 101 10.857 9.421 11.880 1.00 0.00 +ATOM 303 N URA 101 12.912 9.798 12.567 1.00 0.00 +ATOM 304 N1 URA 101 11.086 11.111 13.316 1.00 0.00 +ATOM 305 H URA 101 13.397 10.049 13.447 1.00 0.00 +ATOM 306 H1 URA 101 13.326 9.575 11.679 1.00 0.00 +ATOM 307 H2 URA 101 10.107 11.254 13.403 1.00 0.00 +ATOM 308 H3 URA 101 11.793 11.706 13.791 1.00 0.00 +ATOM 309 C URA 102 4.560 2.285 2.170 1.00 0.00 +ATOM 310 O URA 102 4.941 2.952 3.143 1.00 0.00 +ATOM 311 N URA 102 3.173 2.193 1.848 1.00 0.00 +ATOM 312 N1 URA 102 5.363 1.327 1.598 1.00 0.00 +ATOM 313 H URA 102 2.557 2.849 2.339 1.00 0.00 +ATOM 314 H1 URA 102 2.788 1.296 1.550 1.00 0.00 +ATOM 315 H2 URA 102 6.365 1.353 1.797 1.00 0.00 +ATOM 316 H3 URA 102 4.963 0.586 1.059 1.00 0.00 +ATOM 317 C URA 103 15.453 2.892 1.315 1.00 0.00 +ATOM 318 O URA 103 15.040 3.516 0.321 1.00 0.00 +ATOM 319 N URA 103 15.269 3.529 2.525 1.00 0.00 +ATOM 320 N1 URA 103 15.570 1.528 1.346 1.00 0.00 +ATOM 321 H URA 103 15.203 2.986 3.376 1.00 0.00 +ATOM 322 H1 URA 103 14.723 4.397 2.473 1.00 0.00 +ATOM 323 H2 URA 103 0.022 0.994 2.009 1.00 0.00 +ATOM 324 H3 URA 103 15.150 1.001 0.574 1.00 0.00 +ATOM 325 C URA 104 10.559 11.745 5.169 1.00 0.00 +ATOM 326 O URA 104 9.998 12.419 4.309 1.00 0.00 +ATOM 327 N URA 104 11.917 11.749 4.914 1.00 0.00 +ATOM 328 N1 URA 104 10.203 11.774 6.443 1.00 0.00 +ATOM 329 H URA 104 12.507 11.116 5.485 1.00 0.00 +ATOM 330 H1 URA 104 12.315 12.127 4.063 1.00 0.00 +ATOM 331 H2 URA 104 9.288 12.172 6.609 1.00 0.00 +ATOM 332 H3 URA 104 10.830 11.629 7.203 1.00 0.00 +ATOM 333 C URA 105 11.718 4.335 8.524 1.00 0.00 +ATOM 334 O URA 105 12.681 4.511 9.286 1.00 0.00 +ATOM 335 N URA 105 11.685 3.149 7.822 1.00 0.00 +ATOM 336 N1 URA 105 10.959 5.426 8.021 1.00 0.00 +ATOM 337 H URA 105 10.849 2.953 7.255 1.00 0.00 +ATOM 338 H1 URA 105 12.344 2.437 8.043 1.00 0.00 +ATOM 339 H2 URA 105 10.905 6.265 8.609 1.00 0.00 +ATOM 340 H3 URA 105 10.353 5.303 7.221 1.00 0.00 +ATOM 341 C URA 106 0.447 7.933 6.417 1.00 0.00 +ATOM 342 O URA 106 1.453 8.451 6.044 1.00 0.00 +ATOM 343 N URA 106 15.484 7.651 5.521 1.00 0.00 +ATOM 344 N1 URA 106 0.589 6.951 7.401 1.00 0.00 +ATOM 345 H URA 106 15.014 6.759 5.695 1.00 0.00 +ATOM 346 H1 URA 106 15.648 7.987 4.590 1.00 0.00 +ATOM 347 H2 URA 106 1.409 6.904 8.012 1.00 0.00 +ATOM 348 H3 URA 106 15.834 6.384 7.580 1.00 0.00 +ATOM 349 C URA 107 7.655 13.729 7.896 1.00 0.00 +ATOM 350 O URA 107 7.700 14.278 6.811 1.00 0.00 +ATOM 351 N URA 107 7.119 12.438 7.960 1.00 0.00 +ATOM 352 N1 URA 107 8.793 13.991 8.672 1.00 0.00 +ATOM 353 H URA 107 6.587 12.139 7.146 1.00 0.00 +ATOM 354 H1 URA 107 7.514 11.734 8.583 1.00 0.00 +ATOM 355 H2 URA 107 8.864 13.452 9.531 1.00 0.00 +ATOM 356 H3 URA 107 9.167 14.940 8.684 1.00 0.00 +ATOM 357 C URA 108 6.889 14.983 15.053 1.00 0.00 +ATOM 358 O URA 108 6.038 14.385 15.687 1.00 0.00 +ATOM 359 N URA 108 7.052 0.311 15.166 1.00 0.00 +ATOM 360 N1 URA 108 8.011 14.319 14.643 1.00 0.00 +ATOM 361 H URA 108 6.242 0.844 15.418 1.00 0.00 +ATOM 362 H1 URA 108 7.857 0.775 14.725 1.00 0.00 +ATOM 363 H2 URA 108 8.632 14.858 14.036 1.00 0.00 +ATOM 364 H3 URA 108 8.069 13.318 14.772 1.00 0.00 +ATOM 365 C URA 109 11.937 10.256 1.105 1.00 0.00 +ATOM 366 O URA 109 12.597 11.323 0.980 1.00 0.00 +ATOM 367 N URA 109 11.973 9.445 2.332 1.00 0.00 +ATOM 368 N1 URA 109 10.983 9.911 0.184 1.00 0.00 +ATOM 369 H URA 109 11.448 8.570 2.435 1.00 0.00 +ATOM 370 H1 URA 109 12.675 9.580 3.041 1.00 0.00 +ATOM 371 H2 URA 109 10.885 10.535 15.464 1.00 0.00 +ATOM 372 H3 URA 109 10.695 8.923 0.156 1.00 0.00 +ATOM 373 C URA 110 14.830 6.876 13.163 1.00 0.00 +ATOM 374 O URA 110 14.877 6.640 14.378 1.00 0.00 +ATOM 375 N URA 110 13.686 6.502 12.442 1.00 0.00 +ATOM 376 N1 URA 110 15.943 7.323 12.407 1.00 0.00 +ATOM 377 H URA 110 12.955 5.934 12.828 1.00 0.00 +ATOM 378 H1 URA 110 13.572 6.688 11.449 1.00 0.00 +ATOM 379 H2 URA 110 0.793 7.389 12.830 1.00 0.00 +ATOM 380 H3 URA 110 15.827 7.458 11.398 1.00 0.00 +ATOM 381 C URA 111 2.194 10.964 11.033 1.00 0.00 +ATOM 382 O URA 111 1.782 11.214 9.928 1.00 0.00 +ATOM 383 N URA 111 3.089 11.854 11.663 1.00 0.00 +ATOM 384 N1 URA 111 1.820 9.864 11.735 1.00 0.00 +ATOM 385 H URA 111 3.661 11.675 12.476 1.00 0.00 +ATOM 386 H1 URA 111 3.285 12.748 11.253 1.00 0.00 +ATOM 387 H2 URA 111 0.880 9.472 11.647 1.00 0.00 +ATOM 388 H3 URA 111 2.261 9.691 12.606 1.00 0.00 +ATOM 389 C URA 112 8.946 8.252 5.011 1.00 0.00 +ATOM 390 O URA 112 9.287 8.554 6.138 1.00 0.00 +ATOM 391 N URA 112 8.723 9.304 4.166 1.00 0.00 +ATOM 392 N1 URA 112 9.503 7.160 4.347 1.00 0.00 +ATOM 393 H URA 112 8.796 10.267 4.494 1.00 0.00 +ATOM 394 H1 URA 112 8.310 9.124 3.276 1.00 0.00 +ATOM 395 H2 URA 112 9.420 7.097 3.345 1.00 0.00 +ATOM 396 H3 URA 112 9.760 6.365 4.982 1.00 0.00 +ATOM 397 C URA 113 14.842 12.357 7.145 1.00 0.00 +ATOM 398 O URA 113 15.747 11.545 7.087 1.00 0.00 +ATOM 399 N URA 113 14.883 13.578 6.508 1.00 0.00 +ATOM 400 N1 URA 113 13.634 12.059 7.605 1.00 0.00 +ATOM 401 H URA 113 15.819 13.939 6.462 1.00 0.00 +ATOM 402 H1 URA 113 14.029 14.055 6.271 1.00 0.00 +ATOM 403 H2 URA 113 12.961 12.686 7.235 1.00 0.00 +ATOM 404 H3 URA 113 13.338 11.252 8.166 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 2.75000 step= 5500 +REMARK THIS IS A SIMULATION BOX +CRYST1 16.065 16.065 16.065 90.00 90.00 90.00 P 1 1 +MODEL 12 +ATOM 1 O SLV 1 3.070 14.648 10.752 1.00 0.00 +ATOM 2 H SLV 1 2.169 14.192 10.924 1.00 0.00 +ATOM 3 H1 SLV 1 3.026 15.084 9.882 1.00 0.00 +ATOM 4 O SLV 2 11.608 14.389 0.285 1.00 0.00 +ATOM 5 H SLV 2 11.987 15.019 0.922 1.00 0.00 +ATOM 6 H1 SLV 2 10.804 14.126 0.808 1.00 0.00 +ATOM 7 O SLV 3 4.779 5.393 0.966 1.00 0.00 +ATOM 8 H SLV 3 4.663 6.357 0.640 1.00 0.00 +ATOM 9 H1 SLV 3 4.080 4.894 0.575 1.00 0.00 +ATOM 10 O SLV 4 14.273 12.122 15.161 1.00 0.00 +ATOM 11 H SLV 4 13.860 11.813 15.991 1.00 0.00 +ATOM 12 H1 SLV 4 15.215 12.259 15.451 1.00 0.00 +ATOM 13 O SLV 5 3.610 13.299 7.025 1.00 0.00 +ATOM 14 H SLV 5 3.433 12.733 6.223 1.00 0.00 +ATOM 15 H1 SLV 5 4.545 13.134 7.267 1.00 0.00 +ATOM 16 O SLV 6 1.649 2.371 10.961 1.00 0.00 +ATOM 17 H SLV 6 1.551 2.444 11.914 1.00 0.00 +ATOM 18 H1 SLV 6 0.904 1.715 10.773 1.00 0.00 +ATOM 19 O SLV 7 9.173 12.970 1.676 1.00 0.00 +ATOM 20 H SLV 7 9.297 12.720 2.612 1.00 0.00 +ATOM 21 H1 SLV 7 9.067 12.083 1.260 1.00 0.00 +ATOM 22 O SLV 8 12.029 8.309 5.759 1.00 0.00 +ATOM 23 H SLV 8 12.455 8.004 4.916 1.00 0.00 +ATOM 24 H1 SLV 8 11.080 8.217 5.697 1.00 0.00 +ATOM 25 O SLV 9 12.178 4.166 15.409 1.00 0.00 +ATOM 26 H SLV 9 12.123 3.344 14.870 1.00 0.00 +ATOM 27 H1 SLV 9 13.056 4.649 15.355 1.00 0.00 +ATOM 28 O SLV 10 0.528 1.144 4.927 1.00 0.00 +ATOM 29 H SLV 10 1.046 0.413 4.450 1.00 0.00 +ATOM 30 H1 SLV 10 15.779 0.676 5.254 1.00 0.00 +ATOM 31 O SLV 11 3.913 6.836 5.921 1.00 0.00 +ATOM 32 H SLV 11 4.458 6.859 5.119 1.00 0.00 +ATOM 33 H1 SLV 11 3.045 7.260 5.777 1.00 0.00 +ATOM 34 O SLV 12 10.871 1.647 4.740 1.00 0.00 +ATOM 35 H SLV 12 10.936 2.290 4.003 1.00 0.00 +ATOM 36 H1 SLV 12 9.872 1.488 4.751 1.00 0.00 +ATOM 37 O SLV 13 3.202 5.711 10.427 1.00 0.00 +ATOM 38 H SLV 13 3.467 6.651 10.457 1.00 0.00 +ATOM 39 H1 SLV 13 2.227 5.736 10.207 1.00 0.00 +ATOM 40 O SLV 14 10.551 7.110 1.483 1.00 0.00 +ATOM 41 H SLV 14 9.784 6.546 1.101 1.00 0.00 +ATOM 42 H1 SLV 14 11.371 6.750 1.034 1.00 0.00 +ATOM 43 O SLV 15 15.771 11.771 4.090 1.00 0.00 +ATOM 44 H SLV 15 0.275 11.344 4.732 1.00 0.00 +ATOM 45 H1 SLV 15 15.543 11.070 3.464 1.00 0.00 +ATOM 46 O SLV 16 6.854 3.724 15.155 1.00 0.00 +ATOM 47 H SLV 16 6.349 4.458 15.533 1.00 0.00 +ATOM 48 H1 SLV 16 6.114 3.137 14.845 1.00 0.00 +ATOM 49 O SLV 17 9.948 8.623 8.444 1.00 0.00 +ATOM 50 H SLV 17 9.162 9.014 8.927 1.00 0.00 +ATOM 51 H1 SLV 17 9.573 8.559 7.578 1.00 0.00 +ATOM 52 O SLV 18 5.328 6.802 3.414 1.00 0.00 +ATOM 53 H SLV 18 5.747 7.599 2.992 1.00 0.00 +ATOM 54 H1 SLV 18 4.595 6.469 2.785 1.00 0.00 +ATOM 55 O SLV 19 0.150 12.143 1.459 1.00 0.00 +ATOM 56 H SLV 19 15.943 13.068 1.342 1.00 0.00 +ATOM 57 H1 SLV 19 15.825 12.035 2.321 1.00 0.00 +ATOM 58 O SLV 20 6.221 9.601 11.648 1.00 0.00 +ATOM 59 H SLV 20 6.456 9.089 12.438 1.00 0.00 +ATOM 60 H1 SLV 20 5.329 9.304 11.293 1.00 0.00 +ATOM 61 O SLV 21 5.909 7.894 7.537 1.00 0.00 +ATOM 62 H SLV 21 6.411 7.037 7.424 1.00 0.00 +ATOM 63 H1 SLV 21 5.074 7.542 7.166 1.00 0.00 +ATOM 64 O SLV 22 11.061 14.621 8.597 1.00 0.00 +ATOM 65 H SLV 22 10.912 13.613 8.454 1.00 0.00 +ATOM 66 H1 SLV 22 10.897 14.702 9.557 1.00 0.00 +ATOM 67 O SLV 23 5.117 3.768 10.531 1.00 0.00 +ATOM 68 H SLV 23 4.606 3.127 9.990 1.00 0.00 +ATOM 69 H1 SLV 23 4.656 4.634 10.473 1.00 0.00 +ATOM 70 O SLV 24 3.693 14.310 1.751 1.00 0.00 +ATOM 71 H SLV 24 3.652 13.801 0.898 1.00 0.00 +ATOM 72 H1 SLV 24 4.540 14.781 1.654 1.00 0.00 +ATOM 73 O SLV 25 13.262 6.968 3.580 1.00 0.00 +ATOM 74 H SLV 25 13.648 6.352 2.926 1.00 0.00 +ATOM 75 H1 SLV 25 13.617 6.748 4.454 1.00 0.00 +ATOM 76 O SLV 26 5.824 2.019 6.320 1.00 0.00 +ATOM 77 H SLV 26 5.338 2.198 7.124 1.00 0.00 +ATOM 78 H1 SLV 26 5.379 2.466 5.575 1.00 0.00 +ATOM 79 O SLV 27 7.840 3.938 10.255 1.00 0.00 +ATOM 80 H SLV 27 6.891 3.781 10.506 1.00 0.00 +ATOM 81 H1 SLV 27 7.949 4.867 10.494 1.00 0.00 +ATOM 82 O SLV 28 13.562 2.963 5.285 1.00 0.00 +ATOM 83 H SLV 28 13.585 1.994 5.034 1.00 0.00 +ATOM 84 H1 SLV 28 12.634 3.063 5.526 1.00 0.00 +ATOM 85 O SLV 29 2.015 15.416 7.672 1.00 0.00 +ATOM 86 H SLV 29 1.810 15.795 6.791 1.00 0.00 +ATOM 87 H1 SLV 29 2.609 14.652 7.476 1.00 0.00 +ATOM 88 O SLV 30 15.184 0.498 14.782 1.00 0.00 +ATOM 89 H SLV 30 14.538 0.928 14.208 1.00 0.00 +ATOM 90 H1 SLV 30 15.203 1.060 15.620 1.00 0.00 +ATOM 91 O SLV 31 8.007 6.228 1.164 1.00 0.00 +ATOM 92 H SLV 31 7.721 7.165 1.152 1.00 0.00 +ATOM 93 H1 SLV 31 7.289 5.673 1.564 1.00 0.00 +ATOM 94 O SLV 32 0.606 3.932 5.850 1.00 0.00 +ATOM 95 H SLV 32 15.918 4.543 5.706 1.00 0.00 +ATOM 96 H1 SLV 32 0.334 3.036 5.569 1.00 0.00 +ATOM 97 O SLV 33 11.503 14.806 6.032 1.00 0.00 +ATOM 98 H SLV 33 11.681 15.771 6.069 1.00 0.00 +ATOM 99 H1 SLV 33 10.917 14.713 6.841 1.00 0.00 +ATOM 100 O SLV 34 6.443 0.673 10.943 1.00 0.00 +ATOM 101 H SLV 34 6.226 1.589 11.041 1.00 0.00 +ATOM 102 H1 SLV 34 5.766 0.242 10.414 1.00 0.00 +ATOM 103 O SLV 35 7.397 4.468 3.805 1.00 0.00 +ATOM 104 H SLV 35 6.761 5.202 3.675 1.00 0.00 +ATOM 105 H1 SLV 35 7.612 4.453 4.777 1.00 0.00 +ATOM 106 O SLV 36 10.958 14.080 11.550 1.00 0.00 +ATOM 107 H SLV 36 11.494 13.970 12.358 1.00 0.00 +ATOM 108 H1 SLV 36 10.171 14.585 11.722 1.00 0.00 +ATOM 109 O SLV 37 5.050 15.969 8.710 1.00 0.00 +ATOM 110 H SLV 37 5.143 15.476 7.881 1.00 0.00 +ATOM 111 H1 SLV 37 4.602 0.716 8.430 1.00 0.00 +ATOM 112 O SLV 38 2.765 7.409 0.375 1.00 0.00 +ATOM 113 H SLV 38 1.995 7.661 15.896 1.00 0.00 +ATOM 114 H1 SLV 38 2.615 7.886 1.190 1.00 0.00 +ATOM 115 O SLV 39 8.197 1.456 4.034 1.00 0.00 +ATOM 116 H SLV 39 7.943 0.535 3.784 1.00 0.00 +ATOM 117 H1 SLV 39 7.384 2.030 4.013 1.00 0.00 +ATOM 118 O SLV 40 15.837 9.227 2.381 1.00 0.00 +ATOM 119 H SLV 40 0.084 8.313 2.439 1.00 0.00 +ATOM 120 H1 SLV 40 16.058 9.522 1.470 1.00 0.00 +ATOM 121 O SLV 41 0.475 13.837 10.911 1.00 0.00 +ATOM 122 H SLV 41 15.800 14.457 11.169 1.00 0.00 +ATOM 123 H1 SLV 41 0.353 13.874 9.931 1.00 0.00 +ATOM 124 O SLV 42 8.668 3.119 1.031 1.00 0.00 +ATOM 125 H SLV 42 8.326 3.207 1.944 1.00 0.00 +ATOM 126 H1 SLV 42 7.908 3.350 0.447 1.00 0.00 +ATOM 127 O SLV 43 15.171 8.373 9.959 1.00 0.00 +ATOM 128 H SLV 43 14.551 7.909 9.330 1.00 0.00 +ATOM 129 H1 SLV 43 15.754 8.971 9.411 1.00 0.00 +ATOM 130 O SLV 44 12.267 0.883 1.200 1.00 0.00 +ATOM 131 H SLV 44 11.862 0.713 0.238 1.00 0.00 +ATOM 132 H1 SLV 44 12.141 1.804 1.348 1.00 0.00 +ATOM 133 O SLV 45 13.987 2.194 12.894 1.00 0.00 +ATOM 134 H SLV 45 13.944 1.627 12.103 1.00 0.00 +ATOM 135 H1 SLV 45 14.824 2.655 12.808 1.00 0.00 +ATOM 136 O SLV 46 5.686 13.764 11.723 1.00 0.00 +ATOM 137 H SLV 46 4.820 13.930 11.275 1.00 0.00 +ATOM 138 H1 SLV 46 6.027 14.677 11.930 1.00 0.00 +ATOM 139 O SLV 47 7.092 6.687 9.992 1.00 0.00 +ATOM 140 H SLV 47 7.057 6.431 9.014 1.00 0.00 +ATOM 141 H1 SLV 47 7.629 7.499 9.960 1.00 0.00 +ATOM 142 O SLV 48 9.254 5.472 14.623 1.00 0.00 +ATOM 143 H SLV 48 8.545 5.288 15.290 1.00 0.00 +ATOM 144 H1 SLV 48 9.909 4.759 14.711 1.00 0.00 +ATOM 145 O SLV 49 4.108 10.208 14.204 1.00 0.00 +ATOM 146 H SLV 49 3.742 10.329 15.097 1.00 0.00 +ATOM 147 H1 SLV 49 5.050 10.120 14.284 1.00 0.00 +ATOM 148 O SLV 50 15.626 0.799 8.108 1.00 0.00 +ATOM 149 H SLV 50 16.052 15.986 7.962 1.00 0.00 +ATOM 150 H1 SLV 50 15.723 1.355 7.310 1.00 0.00 +ATOM 151 O SLV 51 0.794 4.859 9.532 1.00 0.00 +ATOM 152 H SLV 51 0.050 4.572 8.930 1.00 0.00 +ATOM 153 H1 SLV 51 0.615 4.327 10.358 1.00 0.00 +ATOM 154 O SLV 52 10.481 12.026 9.563 1.00 0.00 +ATOM 155 H SLV 52 10.478 11.046 9.737 1.00 0.00 +ATOM 156 H1 SLV 52 10.475 12.385 10.484 1.00 0.00 +ATOM 157 O SLV 53 12.794 14.311 13.920 1.00 0.00 +ATOM 158 H SLV 53 12.242 14.468 14.753 1.00 0.00 +ATOM 159 H1 SLV 53 13.440 13.687 14.246 1.00 0.00 +ATOM 160 O SLV 54 11.070 7.167 13.510 1.00 0.00 +ATOM 161 H SLV 54 10.631 8.013 13.242 1.00 0.00 +ATOM 162 H1 SLV 54 10.374 6.541 13.717 1.00 0.00 +ATOM 163 O SLV 55 6.344 11.226 0.408 1.00 0.00 +ATOM 164 H SLV 55 6.286 11.269 1.406 1.00 0.00 +ATOM 165 H1 SLV 55 6.042 12.071 0.001 1.00 0.00 +ATOM 166 O SLV 56 4.993 13.877 4.564 1.00 0.00 +ATOM 167 H SLV 56 4.459 14.652 4.873 1.00 0.00 +ATOM 168 H1 SLV 56 5.856 14.119 4.901 1.00 0.00 +ATOM 169 O SLV 57 11.254 4.651 4.556 1.00 0.00 +ATOM 170 H SLV 57 11.283 4.156 3.693 1.00 0.00 +ATOM 171 H1 SLV 57 11.013 5.518 4.291 1.00 0.00 +ATOM 172 O SLV 58 4.660 2.412 14.516 1.00 0.00 +ATOM 173 H SLV 58 4.197 3.126 13.973 1.00 0.00 +ATOM 174 H1 SLV 58 4.528 1.572 13.991 1.00 0.00 +ATOM 175 O SLV 59 6.794 5.160 7.245 1.00 0.00 +ATOM 176 H SLV 59 7.707 4.687 7.033 1.00 0.00 +ATOM 177 H1 SLV 59 6.212 4.552 7.690 1.00 0.00 +ATOM 178 O SLV 60 3.920 8.656 10.094 1.00 0.00 +ATOM 179 H SLV 60 4.327 8.790 9.247 1.00 0.00 +ATOM 180 H1 SLV 60 3.302 9.396 10.204 1.00 0.00 +ATOM 181 O SLV 61 9.141 4.001 6.561 1.00 0.00 +ATOM 182 H SLV 61 8.853 3.094 6.867 1.00 0.00 +ATOM 183 H1 SLV 61 9.853 3.823 5.911 1.00 0.00 +ATOM 184 O SLV 62 0.972 6.724 2.198 1.00 0.00 +ATOM 185 H SLV 62 1.554 6.626 1.399 1.00 0.00 +ATOM 186 H1 SLV 62 1.544 6.360 2.938 1.00 0.00 +ATOM 187 O SLV 63 3.586 2.070 8.693 1.00 0.00 +ATOM 188 H SLV 63 3.145 2.594 7.947 1.00 0.00 +ATOM 189 H1 SLV 63 3.055 2.220 9.516 1.00 0.00 +ATOM 190 O SLV 64 6.130 8.463 1.086 1.00 0.00 +ATOM 191 H SLV 64 6.252 9.414 0.919 1.00 0.00 +ATOM 192 H1 SLV 64 6.063 8.202 0.157 1.00 0.00 +ATOM 193 O SLV 65 2.543 15.059 4.315 1.00 0.00 +ATOM 194 H SLV 65 2.912 15.240 3.375 1.00 0.00 +ATOM 195 H1 SLV 65 2.282 14.112 4.302 1.00 0.00 +ATOM 196 O SLV 66 10.650 1.496 14.889 1.00 0.00 +ATOM 197 H SLV 66 10.920 1.717 13.926 1.00 0.00 +ATOM 198 H1 SLV 66 9.777 1.983 14.897 1.00 0.00 +ATOM 199 O SLV 67 8.952 15.889 11.967 1.00 0.00 +ATOM 200 H SLV 67 8.084 0.082 11.622 1.00 0.00 +ATOM 201 H1 SLV 67 9.609 0.410 11.509 1.00 0.00 +ATOM 202 O SLV 68 3.575 0.188 13.042 1.00 0.00 +ATOM 203 H SLV 68 3.029 16.043 13.865 1.00 0.00 +ATOM 204 H1 SLV 68 3.167 15.704 12.317 1.00 0.00 +ATOM 205 O SLV 69 3.277 9.918 7.518 1.00 0.00 +ATOM 206 H SLV 69 2.766 10.715 7.329 1.00 0.00 +ATOM 207 H1 SLV 69 2.628 9.213 7.471 1.00 0.00 +ATOM 208 O SLV 70 2.408 4.456 15.756 1.00 0.00 +ATOM 209 H SLV 70 1.803 3.728 15.445 1.00 0.00 +ATOM 210 H1 SLV 70 2.874 4.787 14.879 1.00 0.00 +ATOM 211 O SLV 71 3.525 9.567 2.540 1.00 0.00 +ATOM 212 H SLV 71 2.917 10.028 1.917 1.00 0.00 +ATOM 213 H1 SLV 71 4.290 9.387 2.010 1.00 0.00 +ATOM 214 O SLV 72 11.659 13.923 3.049 1.00 0.00 +ATOM 215 H SLV 72 12.107 13.205 2.540 1.00 0.00 +ATOM 216 H1 SLV 72 11.281 13.512 3.854 1.00 0.00 +ATOM 217 O SLV 73 11.184 3.641 1.944 1.00 0.00 +ATOM 218 H SLV 73 11.620 3.805 1.043 1.00 0.00 +ATOM 219 H1 SLV 73 10.257 3.329 1.657 1.00 0.00 +ATOM 220 O SLV 74 0.703 13.832 14.105 1.00 0.00 +ATOM 221 H SLV 74 0.651 13.327 13.263 1.00 0.00 +ATOM 222 H1 SLV 74 0.197 14.645 14.013 1.00 0.00 +ATOM 223 O SLV 75 11.127 2.550 12.319 1.00 0.00 +ATOM 224 H SLV 75 10.815 2.536 11.403 1.00 0.00 +ATOM 225 H1 SLV 75 11.992 3.028 12.333 1.00 0.00 +ATOM 226 O SLV 76 13.779 14.895 11.445 1.00 0.00 +ATOM 227 H SLV 76 13.634 14.629 12.410 1.00 0.00 +ATOM 228 H1 SLV 76 12.881 14.709 11.063 1.00 0.00 +ATOM 229 O SLV 77 15.565 0.820 10.867 1.00 0.00 +ATOM 230 H SLV 77 14.937 0.064 10.964 1.00 0.00 +ATOM 231 H1 SLV 77 15.454 1.071 9.919 1.00 0.00 +ATOM 232 O SLV 78 6.516 11.668 13.427 1.00 0.00 +ATOM 233 H SLV 78 6.349 12.585 13.110 1.00 0.00 +ATOM 234 H1 SLV 78 6.316 11.189 12.575 1.00 0.00 +ATOM 235 O SLV 79 13.623 0.471 4.002 1.00 0.00 +ATOM 236 H SLV 79 13.463 0.874 3.118 1.00 0.00 +ATOM 237 H1 SLV 79 13.087 15.695 3.971 1.00 0.00 +ATOM 238 O SLV 80 2.929 4.291 7.081 1.00 0.00 +ATOM 239 H SLV 80 2.032 4.082 6.690 1.00 0.00 +ATOM 240 H1 SLV 80 3.229 5.076 6.616 1.00 0.00 +ATOM 241 O SLV 81 2.545 11.085 0.595 1.00 0.00 +ATOM 242 H SLV 81 1.732 11.415 0.899 1.00 0.00 +ATOM 243 H1 SLV 81 2.701 11.872 0.017 1.00 0.00 +ATOM 244 O SLV 82 3.553 7.474 13.626 1.00 0.00 +ATOM 245 H SLV 82 3.943 8.383 13.736 1.00 0.00 +ATOM 246 H1 SLV 82 3.228 7.258 14.569 1.00 0.00 +ATOM 247 O SLV 83 0.474 8.533 15.250 1.00 0.00 +ATOM 248 H SLV 83 0.547 9.380 14.801 1.00 0.00 +ATOM 249 H1 SLV 83 0.014 7.983 14.581 1.00 0.00 +ATOM 250 O SLV 84 9.491 1.717 9.731 1.00 0.00 +ATOM 251 H SLV 84 8.673 2.195 9.977 1.00 0.00 +ATOM 252 H1 SLV 84 9.285 1.411 8.833 1.00 0.00 +ATOM 253 O SLV 85 7.598 9.546 9.314 1.00 0.00 +ATOM 254 H SLV 85 6.894 9.127 8.794 1.00 0.00 +ATOM 255 H1 SLV 85 7.162 9.931 10.106 1.00 0.00 +ATOM 256 O SLV 86 14.069 5.455 6.364 1.00 0.00 +ATOM 257 H SLV 86 13.181 5.750 6.686 1.00 0.00 +ATOM 258 H1 SLV 86 13.994 4.634 5.908 1.00 0.00 +ATOM 259 O SLV 87 3.270 4.402 13.136 1.00 0.00 +ATOM 260 H SLV 87 3.238 5.385 12.910 1.00 0.00 +ATOM 261 H1 SLV 87 3.299 4.006 12.248 1.00 0.00 +ATOM 262 O SLV 88 2.643 11.757 4.774 1.00 0.00 +ATOM 263 H SLV 88 3.446 12.248 4.542 1.00 0.00 +ATOM 264 H1 SLV 88 2.770 10.889 4.311 1.00 0.00 +ATOM 265 O SLV 89 1.927 0.227 15.672 1.00 0.00 +ATOM 266 H SLV 89 1.770 15.555 0.278 1.00 0.00 +ATOM 267 H1 SLV 89 1.007 0.263 15.203 1.00 0.00 +ATOM 268 O SLV 90 7.475 15.011 3.384 1.00 0.00 +ATOM 269 H SLV 90 7.429 14.683 2.428 1.00 0.00 +ATOM 270 H1 SLV 90 8.019 14.349 3.866 1.00 0.00 +ATOM 271 O SLV 91 12.650 7.733 8.441 1.00 0.00 +ATOM 272 H SLV 91 12.710 8.163 7.549 1.00 0.00 +ATOM 273 H1 SLV 91 11.714 7.875 8.728 1.00 0.00 +ATOM 274 O SLV 92 2.802 4.446 4.022 1.00 0.00 +ATOM 275 H SLV 92 2.059 4.123 4.553 1.00 0.00 +ATOM 276 H1 SLV 92 3.427 3.726 3.924 1.00 0.00 +ATOM 277 O SLV 93 6.974 5.861 12.912 1.00 0.00 +ATOM 278 H SLV 93 7.236 5.886 11.953 1.00 0.00 +ATOM 279 H1 SLV 93 7.779 5.445 13.323 1.00 0.00 +ATOM 280 O SLV 94 8.816 11.022 15.207 1.00 0.00 +ATOM 281 H SLV 94 7.913 11.054 15.698 1.00 0.00 +ATOM 282 H1 SLV 94 8.402 11.226 14.304 1.00 0.00 +ATOM 283 O SLV 95 6.042 11.607 3.301 1.00 0.00 +ATOM 284 H SLV 95 5.813 12.543 3.529 1.00 0.00 +ATOM 285 H1 SLV 95 5.612 11.151 4.083 1.00 0.00 +ATOM 286 O SLV 96 6.006 7.747 14.706 1.00 0.00 +ATOM 287 H SLV 96 6.619 7.317 14.025 1.00 0.00 +ATOM 288 H1 SLV 96 5.158 7.359 14.631 1.00 0.00 +ATOM 289 O SLV 97 8.359 1.119 7.162 1.00 0.00 +ATOM 290 H SLV 97 7.468 1.300 6.746 1.00 0.00 +ATOM 291 H1 SLV 97 8.358 0.136 7.045 1.00 0.00 +ATOM 292 O SLV 98 13.313 6.835 0.398 1.00 0.00 +ATOM 293 H SLV 98 13.058 6.503 15.592 1.00 0.00 +ATOM 294 H1 SLV 98 14.184 7.183 0.310 1.00 0.00 +ATOM 295 O SLV 99 5.428 10.353 5.908 1.00 0.00 +ATOM 296 H SLV 99 6.221 9.748 6.093 1.00 0.00 +ATOM 297 H1 SLV 99 4.703 9.877 6.453 1.00 0.00 +ATOM 298 O SLV 100 3.167 13.502 15.141 1.00 0.00 +ATOM 299 H SLV 100 2.378 13.731 14.603 1.00 0.00 +ATOM 300 H1 SLV 100 3.937 13.744 14.547 1.00 0.00 +ATOM 301 C URA 101 11.677 10.440 12.532 1.00 0.00 +ATOM 302 O URA 101 10.943 9.652 11.904 1.00 0.00 +ATOM 303 N URA 101 13.018 10.377 12.273 1.00 0.00 +ATOM 304 N1 URA 101 11.319 11.299 13.562 1.00 0.00 +ATOM 305 H URA 101 13.686 10.888 12.855 1.00 0.00 +ATOM 306 H1 URA 101 13.360 9.689 11.633 1.00 0.00 +ATOM 307 H2 URA 101 10.305 11.430 13.767 1.00 0.00 +ATOM 308 H3 URA 101 12.008 11.653 14.156 1.00 0.00 +ATOM 309 C URA 102 4.404 1.406 2.629 1.00 0.00 +ATOM 310 O URA 102 4.637 1.927 3.722 1.00 0.00 +ATOM 311 N URA 102 3.316 1.887 1.820 1.00 0.00 +ATOM 312 N1 URA 102 5.525 1.068 1.845 1.00 0.00 +ATOM 313 H URA 102 2.783 2.729 2.033 1.00 0.00 +ATOM 314 H1 URA 102 3.194 1.490 0.897 1.00 0.00 +ATOM 315 H2 URA 102 6.310 0.646 2.291 1.00 0.00 +ATOM 316 H3 URA 102 5.547 1.262 0.822 1.00 0.00 +ATOM 317 C URA 103 15.694 2.706 1.171 1.00 0.00 +ATOM 318 O URA 103 15.381 2.945 0.020 1.00 0.00 +ATOM 319 N URA 103 0.239 3.693 1.973 1.00 0.00 +ATOM 320 N1 URA 103 15.150 1.630 1.850 1.00 0.00 +ATOM 321 H URA 103 0.246 3.613 2.968 1.00 0.00 +ATOM 322 H1 URA 103 0.893 4.311 1.511 1.00 0.00 +ATOM 323 H2 URA 103 15.453 1.666 2.830 1.00 0.00 +ATOM 324 H3 URA 103 14.484 1.010 1.415 1.00 0.00 +ATOM 325 C URA 104 10.697 11.405 4.973 1.00 0.00 +ATOM 326 O URA 104 10.079 12.084 4.194 1.00 0.00 +ATOM 327 N URA 104 12.073 11.526 4.922 1.00 0.00 +ATOM 328 N1 URA 104 10.247 11.491 6.339 1.00 0.00 +ATOM 329 H URA 104 12.542 11.899 5.712 1.00 0.00 +ATOM 330 H1 URA 104 12.511 11.526 4.021 1.00 0.00 +ATOM 331 H2 URA 104 9.276 11.388 6.592 1.00 0.00 +ATOM 332 H3 URA 104 10.906 11.938 6.969 1.00 0.00 +ATOM 333 C URA 105 11.766 4.378 9.537 1.00 0.00 +ATOM 334 O URA 105 12.715 4.468 10.272 1.00 0.00 +ATOM 335 N URA 105 11.757 3.459 8.528 1.00 0.00 +ATOM 336 N1 URA 105 10.709 5.297 9.570 1.00 0.00 +ATOM 337 H URA 105 11.105 3.551 7.776 1.00 0.00 +ATOM 338 H1 URA 105 12.600 2.912 8.408 1.00 0.00 +ATOM 339 H2 URA 105 10.735 6.050 10.242 1.00 0.00 +ATOM 340 H3 URA 105 10.086 5.420 8.803 1.00 0.00 +ATOM 341 C URA 106 0.476 8.369 6.377 1.00 0.00 +ATOM 342 O URA 106 1.529 8.349 5.734 1.00 0.00 +ATOM 343 N URA 106 15.426 8.945 5.831 1.00 0.00 +ATOM 344 N1 URA 106 0.198 7.336 7.264 1.00 0.00 +ATOM 345 H URA 106 14.765 9.284 6.499 1.00 0.00 +ATOM 346 H1 URA 106 15.580 9.588 5.065 1.00 0.00 +ATOM 347 H2 URA 106 0.905 6.742 7.705 1.00 0.00 +ATOM 348 H3 URA 106 15.289 7.109 7.331 1.00 0.00 +ATOM 349 C URA 107 7.371 13.535 8.028 1.00 0.00 +ATOM 350 O URA 107 7.419 14.356 7.118 1.00 0.00 +ATOM 351 N URA 107 6.847 12.281 7.885 1.00 0.00 +ATOM 352 N1 URA 107 7.592 13.919 9.359 1.00 0.00 +ATOM 353 H URA 107 6.483 11.976 6.998 1.00 0.00 +ATOM 354 H1 URA 107 6.989 11.616 8.645 1.00 0.00 +ATOM 355 H2 URA 107 7.105 13.408 10.077 1.00 0.00 +ATOM 356 H3 URA 107 7.740 14.904 9.526 1.00 0.00 +ATOM 357 C URA 108 7.059 14.947 15.433 1.00 0.00 +ATOM 358 O URA 108 6.224 14.312 16.065 1.00 0.00 +ATOM 359 N URA 108 6.686 0.008 14.692 1.00 0.00 +ATOM 360 N1 URA 108 8.170 14.284 15.021 1.00 0.00 +ATOM 361 H URA 108 5.692 0.211 14.674 1.00 0.00 +ATOM 362 H1 URA 108 7.304 0.510 14.072 1.00 0.00 +ATOM 363 H2 URA 108 8.655 14.593 14.220 1.00 0.00 +ATOM 364 H3 URA 108 8.559 13.496 15.551 1.00 0.00 +ATOM 365 C URA 109 12.256 10.674 1.802 1.00 0.00 +ATOM 366 O URA 109 12.815 11.746 1.706 1.00 0.00 +ATOM 367 N URA 109 12.988 9.578 2.287 1.00 0.00 +ATOM 368 N1 URA 109 11.403 10.303 0.772 1.00 0.00 +ATOM 369 H URA 109 12.495 8.711 2.176 1.00 0.00 +ATOM 370 H1 URA 109 13.986 9.599 2.513 1.00 0.00 +ATOM 371 H2 URA 109 11.174 11.029 0.086 1.00 0.00 +ATOM 372 H3 URA 109 10.890 9.423 0.692 1.00 0.00 +ATOM 373 C URA 110 14.812 6.214 12.933 1.00 0.00 +ATOM 374 O URA 110 15.117 6.273 14.129 1.00 0.00 +ATOM 375 N URA 110 13.768 6.963 12.436 1.00 0.00 +ATOM 376 N1 URA 110 15.851 6.142 12.029 1.00 0.00 +ATOM 377 H URA 110 12.974 7.208 13.039 1.00 0.00 +ATOM 378 H1 URA 110 13.988 7.375 11.535 1.00 0.00 +ATOM 379 H2 URA 110 0.709 6.045 12.447 1.00 0.00 +ATOM 380 H3 URA 110 15.757 6.659 11.174 1.00 0.00 +ATOM 381 C URA 111 1.815 10.817 10.933 1.00 0.00 +ATOM 382 O URA 111 1.579 10.379 9.799 1.00 0.00 +ATOM 383 N URA 111 3.092 11.209 11.309 1.00 0.00 +ATOM 384 N1 URA 111 1.305 10.040 11.956 1.00 0.00 +ATOM 385 H URA 111 3.404 10.964 12.258 1.00 0.00 +ATOM 386 H1 URA 111 3.694 11.726 10.631 1.00 0.00 +ATOM 387 H2 URA 111 0.658 9.315 11.678 1.00 0.00 +ATOM 388 H3 URA 111 1.792 10.107 12.870 1.00 0.00 +ATOM 389 C URA 112 8.716 8.248 4.719 1.00 0.00 +ATOM 390 O URA 112 8.940 8.602 5.861 1.00 0.00 +ATOM 391 N URA 112 8.928 9.085 3.648 1.00 0.00 +ATOM 392 N1 URA 112 8.964 6.905 4.457 1.00 0.00 +ATOM 393 H URA 112 9.182 10.065 3.853 1.00 0.00 +ATOM 394 H1 URA 112 9.190 8.629 2.793 1.00 0.00 +ATOM 395 H2 URA 112 8.977 6.512 3.504 1.00 0.00 +ATOM 396 H3 URA 112 9.213 6.296 5.172 1.00 0.00 +ATOM 397 C URA 113 14.740 12.801 7.276 1.00 0.00 +ATOM 398 O URA 113 15.546 11.866 7.128 1.00 0.00 +ATOM 399 N URA 113 14.534 13.745 6.290 1.00 0.00 +ATOM 400 N1 URA 113 13.832 12.833 8.335 1.00 0.00 +ATOM 401 H URA 113 14.842 13.455 5.360 1.00 0.00 +ATOM 402 H1 URA 113 13.636 14.275 6.220 1.00 0.00 +ATOM 403 H2 URA 113 13.114 13.514 8.216 1.00 0.00 +ATOM 404 H3 URA 113 14.065 12.523 9.260 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 3.00000 step= 6000 +REMARK THIS IS A SIMULATION BOX +CRYST1 16.065 16.065 16.065 90.00 90.00 90.00 P 1 1 +MODEL 13 +ATOM 1 O SLV 1 2.630 14.677 10.453 1.00 0.00 +ATOM 2 H SLV 1 1.647 14.480 10.209 1.00 0.00 +ATOM 3 H1 SLV 1 3.047 15.108 9.668 1.00 0.00 +ATOM 4 O SLV 2 11.428 14.050 0.094 1.00 0.00 +ATOM 5 H SLV 2 11.984 14.238 0.877 1.00 0.00 +ATOM 6 H1 SLV 2 10.562 13.811 0.536 1.00 0.00 +ATOM 7 O SLV 3 4.353 4.372 1.335 1.00 0.00 +ATOM 8 H SLV 3 3.857 4.415 0.494 1.00 0.00 +ATOM 9 H1 SLV 3 5.082 3.821 1.163 1.00 0.00 +ATOM 10 O SLV 4 14.764 11.744 15.560 1.00 0.00 +ATOM 11 H SLV 4 14.093 11.394 0.107 1.00 0.00 +ATOM 12 H1 SLV 4 15.347 12.293 0.120 1.00 0.00 +ATOM 13 O SLV 5 3.882 12.704 7.187 1.00 0.00 +ATOM 14 H SLV 5 4.768 13.051 7.375 1.00 0.00 +ATOM 15 H1 SLV 5 4.030 11.810 6.868 1.00 0.00 +ATOM 16 O SLV 6 0.824 3.293 11.009 1.00 0.00 +ATOM 17 H SLV 6 1.113 2.435 11.459 1.00 0.00 +ATOM 18 H1 SLV 6 15.946 3.097 10.657 1.00 0.00 +ATOM 19 O SLV 7 9.769 13.084 2.017 1.00 0.00 +ATOM 20 H SLV 7 10.401 13.382 2.671 1.00 0.00 +ATOM 21 H1 SLV 7 9.396 12.244 2.341 1.00 0.00 +ATOM 22 O SLV 8 12.218 7.565 5.198 1.00 0.00 +ATOM 23 H SLV 8 12.395 8.082 4.375 1.00 0.00 +ATOM 24 H1 SLV 8 11.922 6.658 4.919 1.00 0.00 +ATOM 25 O SLV 9 12.247 4.470 15.143 1.00 0.00 +ATOM 26 H SLV 9 12.324 3.636 14.550 1.00 0.00 +ATOM 27 H1 SLV 9 13.061 4.989 14.789 1.00 0.00 +ATOM 28 O SLV 10 0.445 1.147 5.159 1.00 0.00 +ATOM 29 H SLV 10 1.149 0.736 4.634 1.00 0.00 +ATOM 30 H1 SLV 10 15.668 0.870 4.754 1.00 0.00 +ATOM 31 O SLV 11 3.530 7.795 5.343 1.00 0.00 +ATOM 32 H SLV 11 4.047 7.357 4.571 1.00 0.00 +ATOM 33 H1 SLV 11 2.636 7.888 4.865 1.00 0.00 +ATOM 34 O SLV 12 11.017 2.242 4.331 1.00 0.00 +ATOM 35 H SLV 12 11.893 2.600 4.132 1.00 0.00 +ATOM 36 H1 SLV 12 10.482 2.268 3.531 1.00 0.00 +ATOM 37 O SLV 13 3.376 5.700 10.394 1.00 0.00 +ATOM 38 H SLV 13 3.312 6.540 10.883 1.00 0.00 +ATOM 39 H1 SLV 13 2.505 5.613 9.939 1.00 0.00 +ATOM 40 O SLV 14 11.120 7.324 2.092 1.00 0.00 +ATOM 41 H SLV 14 10.744 6.401 2.009 1.00 0.00 +ATOM 42 H1 SLV 14 11.522 7.531 1.224 1.00 0.00 +ATOM 43 O SLV 15 15.686 12.248 3.744 1.00 0.00 +ATOM 44 H SLV 15 14.963 12.055 4.375 1.00 0.00 +ATOM 45 H1 SLV 15 15.993 11.327 3.512 1.00 0.00 +ATOM 46 O SLV 16 7.154 2.509 15.220 1.00 0.00 +ATOM 47 H SLV 16 7.109 3.355 14.702 1.00 0.00 +ATOM 48 H1 SLV 16 6.499 1.968 14.705 1.00 0.00 +ATOM 49 O SLV 17 9.780 8.974 8.026 1.00 0.00 +ATOM 50 H SLV 17 8.882 9.113 8.490 1.00 0.00 +ATOM 51 H1 SLV 17 9.517 8.820 7.096 1.00 0.00 +ATOM 52 O SLV 18 4.891 6.803 3.011 1.00 0.00 +ATOM 53 H SLV 18 5.607 7.283 2.500 1.00 0.00 +ATOM 54 H1 SLV 18 4.918 5.877 2.625 1.00 0.00 +ATOM 55 O SLV 19 0.072 13.312 1.263 1.00 0.00 +ATOM 56 H SLV 19 0.929 13.886 1.240 1.00 0.00 +ATOM 57 H1 SLV 19 16.000 13.119 2.255 1.00 0.00 +ATOM 58 O SLV 20 6.552 9.832 11.878 1.00 0.00 +ATOM 59 H SLV 20 6.195 9.527 12.718 1.00 0.00 +ATOM 60 H1 SLV 20 5.771 9.652 11.266 1.00 0.00 +ATOM 61 O SLV 21 5.438 7.864 7.606 1.00 0.00 +ATOM 62 H SLV 21 6.092 7.286 7.136 1.00 0.00 +ATOM 63 H1 SLV 21 4.765 8.089 6.924 1.00 0.00 +ATOM 64 O SLV 22 10.695 14.173 8.480 1.00 0.00 +ATOM 65 H SLV 22 10.271 13.439 8.924 1.00 0.00 +ATOM 66 H1 SLV 22 11.162 14.621 9.170 1.00 0.00 +ATOM 67 O SLV 23 4.611 3.158 10.003 1.00 0.00 +ATOM 68 H SLV 23 3.889 2.679 9.514 1.00 0.00 +ATOM 69 H1 SLV 23 4.147 4.032 10.176 1.00 0.00 +ATOM 70 O SLV 24 2.712 14.294 0.781 1.00 0.00 +ATOM 71 H SLV 24 2.748 14.030 15.875 1.00 0.00 +ATOM 72 H1 SLV 24 3.601 14.073 1.083 1.00 0.00 +ATOM 73 O SLV 25 14.480 5.656 3.818 1.00 0.00 +ATOM 74 H SLV 25 15.413 5.857 3.538 1.00 0.00 +ATOM 75 H1 SLV 25 14.525 5.622 4.791 1.00 0.00 +ATOM 76 O SLV 26 5.775 2.777 5.477 1.00 0.00 +ATOM 77 H SLV 26 4.945 3.289 5.673 1.00 0.00 +ATOM 78 H1 SLV 26 5.356 1.983 5.027 1.00 0.00 +ATOM 79 O SLV 27 7.227 2.651 10.676 1.00 0.00 +ATOM 80 H SLV 27 6.285 2.580 10.330 1.00 0.00 +ATOM 81 H1 SLV 27 7.387 3.548 10.998 1.00 0.00 +ATOM 82 O SLV 28 13.330 2.693 6.137 1.00 0.00 +ATOM 83 H SLV 28 13.762 1.841 5.803 1.00 0.00 +ATOM 84 H1 SLV 28 12.365 2.433 6.107 1.00 0.00 +ATOM 85 O SLV 29 2.491 15.032 6.538 1.00 0.00 +ATOM 86 H SLV 29 2.012 14.674 5.707 1.00 0.00 +ATOM 87 H1 SLV 29 2.759 14.149 6.962 1.00 0.00 +ATOM 88 O SLV 30 15.035 15.910 14.532 1.00 0.00 +ATOM 89 H SLV 30 14.667 15.002 14.438 1.00 0.00 +ATOM 90 H1 SLV 30 14.406 0.251 15.224 1.00 0.00 +ATOM 91 O SLV 31 8.347 5.700 1.017 1.00 0.00 +ATOM 92 H SLV 31 8.143 6.399 1.684 1.00 0.00 +ATOM 93 H1 SLV 31 7.755 4.937 1.316 1.00 0.00 +ATOM 94 O SLV 32 0.945 3.994 6.680 1.00 0.00 +ATOM 95 H SLV 32 0.201 4.629 6.686 1.00 0.00 +ATOM 96 H1 SLV 32 0.540 3.157 6.458 1.00 0.00 +ATOM 97 O SLV 33 11.742 15.990 6.622 1.00 0.00 +ATOM 98 H SLV 33 11.367 0.727 7.032 1.00 0.00 +ATOM 99 H1 SLV 33 11.174 15.265 6.946 1.00 0.00 +ATOM 100 O SLV 34 6.843 16.006 11.045 1.00 0.00 +ATOM 101 H SLV 34 7.003 0.849 11.352 1.00 0.00 +ATOM 102 H1 SLV 34 5.991 0.067 10.506 1.00 0.00 +ATOM 103 O SLV 35 6.969 3.746 2.715 1.00 0.00 +ATOM 104 H SLV 35 7.821 3.397 2.913 1.00 0.00 +ATOM 105 H1 SLV 35 6.512 3.691 3.557 1.00 0.00 +ATOM 106 O SLV 36 11.250 13.669 11.336 1.00 0.00 +ATOM 107 H SLV 36 11.825 12.965 11.785 1.00 0.00 +ATOM 108 H1 SLV 36 10.557 13.921 12.014 1.00 0.00 +ATOM 109 O SLV 37 4.919 0.316 9.072 1.00 0.00 +ATOM 110 H SLV 37 5.630 0.111 8.385 1.00 0.00 +ATOM 111 H1 SLV 37 4.398 1.093 8.731 1.00 0.00 +ATOM 112 O SLV 38 3.344 7.237 0.435 1.00 0.00 +ATOM 113 H SLV 38 2.411 7.616 0.530 1.00 0.00 +ATOM 114 H1 SLV 38 3.418 6.520 1.116 1.00 0.00 +ATOM 115 O SLV 39 8.744 1.131 3.286 1.00 0.00 +ATOM 116 H SLV 39 8.539 0.164 3.424 1.00 0.00 +ATOM 117 H1 SLV 39 9.106 1.412 4.172 1.00 0.00 +ATOM 118 O SLV 40 0.435 9.609 2.452 1.00 0.00 +ATOM 119 H SLV 40 0.624 8.692 2.748 1.00 0.00 +ATOM 120 H1 SLV 40 1.249 10.101 2.702 1.00 0.00 +ATOM 121 O SLV 41 0.079 14.046 9.991 1.00 0.00 +ATOM 122 H SLV 41 15.252 14.238 10.373 1.00 0.00 +ATOM 123 H1 SLV 41 16.058 13.442 9.177 1.00 0.00 +ATOM 124 O SLV 42 9.169 2.479 0.884 1.00 0.00 +ATOM 125 H SLV 42 8.796 1.860 1.539 1.00 0.00 +ATOM 126 H1 SLV 42 8.531 2.413 0.106 1.00 0.00 +ATOM 127 O SLV 43 14.041 10.388 9.731 1.00 0.00 +ATOM 128 H SLV 43 13.755 9.499 9.493 1.00 0.00 +ATOM 129 H1 SLV 43 14.478 10.664 8.897 1.00 0.00 +ATOM 130 O SLV 44 11.999 0.408 1.857 1.00 0.00 +ATOM 131 H SLV 44 12.026 1.016 1.060 1.00 0.00 +ATOM 132 H1 SLV 44 11.133 0.099 1.861 1.00 0.00 +ATOM 133 O SLV 45 12.752 2.595 12.723 1.00 0.00 +ATOM 134 H SLV 45 13.511 1.981 12.845 1.00 0.00 +ATOM 135 H1 SLV 45 13.069 3.276 12.100 1.00 0.00 +ATOM 136 O SLV 46 4.821 14.707 12.394 1.00 0.00 +ATOM 137 H SLV 46 4.631 14.675 11.462 1.00 0.00 +ATOM 138 H1 SLV 46 5.764 14.897 12.367 1.00 0.00 +ATOM 139 O SLV 47 8.360 6.858 10.869 1.00 0.00 +ATOM 140 H SLV 47 7.383 6.666 10.865 1.00 0.00 +ATOM 141 H1 SLV 47 8.406 7.793 10.624 1.00 0.00 +ATOM 142 O SLV 48 10.120 6.163 14.894 1.00 0.00 +ATOM 143 H SLV 48 9.594 6.017 15.727 1.00 0.00 +ATOM 144 H1 SLV 48 10.845 5.477 15.059 1.00 0.00 +ATOM 145 O SLV 49 3.095 10.066 14.286 1.00 0.00 +ATOM 146 H SLV 49 2.720 9.924 15.187 1.00 0.00 +ATOM 147 H1 SLV 49 3.070 11.027 14.194 1.00 0.00 +ATOM 148 O SLV 50 0.383 0.876 7.880 1.00 0.00 +ATOM 149 H SLV 50 0.914 0.051 7.934 1.00 0.00 +ATOM 150 H1 SLV 50 0.303 0.955 6.902 1.00 0.00 +ATOM 151 O SLV 51 0.657 5.868 9.390 1.00 0.00 +ATOM 152 H SLV 51 15.807 6.209 9.335 1.00 0.00 +ATOM 153 H1 SLV 51 0.649 5.028 9.903 1.00 0.00 +ATOM 154 O SLV 52 10.233 11.765 9.463 1.00 0.00 +ATOM 155 H SLV 52 9.650 11.065 9.680 1.00 0.00 +ATOM 156 H1 SLV 52 10.674 11.936 10.306 1.00 0.00 +ATOM 157 O SLV 53 13.314 13.926 13.942 1.00 0.00 +ATOM 158 H SLV 53 12.350 13.939 14.275 1.00 0.00 +ATOM 159 H1 SLV 53 13.672 13.236 14.543 1.00 0.00 +ATOM 160 O SLV 54 11.407 7.545 12.765 1.00 0.00 +ATOM 161 H SLV 54 11.038 8.441 12.471 1.00 0.00 +ATOM 162 H1 SLV 54 10.661 6.928 12.820 1.00 0.00 +ATOM 163 O SLV 55 5.687 11.240 0.998 1.00 0.00 +ATOM 164 H SLV 55 6.017 11.799 1.734 1.00 0.00 +ATOM 165 H1 SLV 55 5.453 11.976 0.357 1.00 0.00 +ATOM 166 O SLV 56 4.961 14.363 4.813 1.00 0.00 +ATOM 167 H SLV 56 4.501 15.237 4.967 1.00 0.00 +ATOM 168 H1 SLV 56 4.528 13.743 5.438 1.00 0.00 +ATOM 169 O SLV 57 11.759 5.068 4.218 1.00 0.00 +ATOM 170 H SLV 57 11.318 4.772 3.317 1.00 0.00 +ATOM 171 H1 SLV 57 12.703 5.216 3.960 1.00 0.00 +ATOM 172 O SLV 58 4.851 1.810 13.760 1.00 0.00 +ATOM 173 H SLV 58 4.504 2.680 13.468 1.00 0.00 +ATOM 174 H1 SLV 58 4.488 1.238 13.073 1.00 0.00 +ATOM 175 O SLV 59 7.248 5.310 7.268 1.00 0.00 +ATOM 176 H SLV 59 8.192 4.992 7.423 1.00 0.00 +ATOM 177 H1 SLV 59 6.909 4.510 6.932 1.00 0.00 +ATOM 178 O SLV 60 4.649 9.042 10.124 1.00 0.00 +ATOM 179 H SLV 60 4.855 8.547 9.308 1.00 0.00 +ATOM 180 H1 SLV 60 3.659 9.023 10.237 1.00 0.00 +ATOM 181 O SLV 61 9.561 4.264 6.269 1.00 0.00 +ATOM 182 H SLV 61 9.480 3.309 6.294 1.00 0.00 +ATOM 183 H1 SLV 61 10.143 4.463 5.540 1.00 0.00 +ATOM 184 O SLV 62 1.141 6.647 3.155 1.00 0.00 +ATOM 185 H SLV 62 1.552 6.793 2.286 1.00 0.00 +ATOM 186 H1 SLV 62 1.537 5.797 3.497 1.00 0.00 +ATOM 187 O SLV 63 2.814 1.984 8.474 1.00 0.00 +ATOM 188 H SLV 63 2.556 1.574 7.608 1.00 0.00 +ATOM 189 H1 SLV 63 1.900 2.294 8.708 1.00 0.00 +ATOM 190 O SLV 64 6.722 8.738 1.789 1.00 0.00 +ATOM 191 H SLV 64 6.493 9.528 1.180 1.00 0.00 +ATOM 192 H1 SLV 64 7.384 9.038 2.456 1.00 0.00 +ATOM 193 O SLV 65 1.840 14.229 3.784 1.00 0.00 +ATOM 194 H SLV 65 2.092 14.345 2.829 1.00 0.00 +ATOM 195 H1 SLV 65 1.854 13.286 3.937 1.00 0.00 +ATOM 196 O SLV 66 11.311 1.514 15.372 1.00 0.00 +ATOM 197 H SLV 66 10.949 0.748 14.922 1.00 0.00 +ATOM 198 H1 SLV 66 10.604 2.032 15.772 1.00 0.00 +ATOM 199 O SLV 67 8.717 14.843 12.672 1.00 0.00 +ATOM 200 H SLV 67 8.126 15.045 11.906 1.00 0.00 +ATOM 201 H1 SLV 67 9.133 15.747 12.790 1.00 0.00 +ATOM 202 O SLV 68 1.982 0.930 12.352 1.00 0.00 +ATOM 203 H SLV 68 2.051 0.909 13.338 1.00 0.00 +ATOM 204 H1 SLV 68 2.370 0.094 11.988 1.00 0.00 +ATOM 205 O SLV 69 2.648 9.825 7.849 1.00 0.00 +ATOM 206 H SLV 69 2.494 9.417 8.712 1.00 0.00 +ATOM 207 H1 SLV 69 2.035 9.375 7.277 1.00 0.00 +ATOM 208 O SLV 70 2.149 4.278 15.463 1.00 0.00 +ATOM 209 H SLV 70 1.911 3.441 15.833 1.00 0.00 +ATOM 210 H1 SLV 70 2.738 4.163 14.716 1.00 0.00 +ATOM 211 O SLV 71 3.724 9.771 2.506 1.00 0.00 +ATOM 212 H SLV 71 3.321 10.324 1.769 1.00 0.00 +ATOM 213 H1 SLV 71 4.587 9.599 2.093 1.00 0.00 +ATOM 214 O SLV 72 12.336 13.897 3.675 1.00 0.00 +ATOM 215 H SLV 72 12.651 13.122 3.128 1.00 0.00 +ATOM 216 H1 SLV 72 11.702 13.519 4.324 1.00 0.00 +ATOM 217 O SLV 73 10.899 4.255 1.624 1.00 0.00 +ATOM 218 H SLV 73 11.632 4.086 0.967 1.00 0.00 +ATOM 219 H1 SLV 73 10.176 3.632 1.331 1.00 0.00 +ATOM 220 O SLV 74 0.703 14.312 12.705 1.00 0.00 +ATOM 221 H SLV 74 0.288 14.202 11.832 1.00 0.00 +ATOM 222 H1 SLV 74 0.430 15.176 13.000 1.00 0.00 +ATOM 223 O SLV 75 10.025 1.149 12.888 1.00 0.00 +ATOM 224 H SLV 75 9.764 1.566 12.070 1.00 0.00 +ATOM 225 H1 SLV 75 10.804 1.679 13.146 1.00 0.00 +ATOM 226 O SLV 76 13.978 15.106 11.270 1.00 0.00 +ATOM 227 H SLV 76 14.101 14.769 12.184 1.00 0.00 +ATOM 228 H1 SLV 76 13.034 15.468 11.345 1.00 0.00 +ATOM 229 O SLV 77 14.760 1.595 10.200 1.00 0.00 +ATOM 230 H SLV 77 14.418 0.788 10.664 1.00 0.00 +ATOM 231 H1 SLV 77 15.317 1.217 9.454 1.00 0.00 +ATOM 232 O SLV 78 7.448 11.971 12.921 1.00 0.00 +ATOM 233 H SLV 78 7.688 12.763 12.454 1.00 0.00 +ATOM 234 H1 SLV 78 7.014 11.291 12.292 1.00 0.00 +ATOM 235 O SLV 79 13.808 0.497 4.104 1.00 0.00 +ATOM 236 H SLV 79 13.445 0.736 3.256 1.00 0.00 +ATOM 237 H1 SLV 79 13.006 0.044 4.449 1.00 0.00 +ATOM 238 O SLV 80 3.521 4.562 6.278 1.00 0.00 +ATOM 239 H SLV 80 2.631 4.273 6.691 1.00 0.00 +ATOM 240 H1 SLV 80 3.673 5.429 6.710 1.00 0.00 +ATOM 241 O SLV 81 2.264 11.569 0.647 1.00 0.00 +ATOM 242 H SLV 81 1.303 11.697 0.866 1.00 0.00 +ATOM 243 H1 SLV 81 2.495 12.560 0.409 1.00 0.00 +ATOM 244 O SLV 82 2.690 7.273 13.149 1.00 0.00 +ATOM 245 H SLV 82 2.813 8.218 13.275 1.00 0.00 +ATOM 246 H1 SLV 82 2.706 6.805 14.031 1.00 0.00 +ATOM 247 O SLV 83 0.891 7.829 0.242 1.00 0.00 +ATOM 248 H SLV 83 0.473 8.692 0.474 1.00 0.00 +ATOM 249 H1 SLV 83 0.230 7.313 15.789 1.00 0.00 +ATOM 250 O SLV 84 10.044 1.881 9.934 1.00 0.00 +ATOM 251 H SLV 84 9.042 1.911 9.797 1.00 0.00 +ATOM 252 H1 SLV 84 10.326 2.824 10.004 1.00 0.00 +ATOM 253 O SLV 85 7.279 9.572 9.086 1.00 0.00 +ATOM 254 H SLV 85 6.472 9.404 8.627 1.00 0.00 +ATOM 255 H1 SLV 85 7.138 9.247 9.995 1.00 0.00 +ATOM 256 O SLV 86 14.663 5.416 6.720 1.00 0.00 +ATOM 257 H SLV 86 14.123 5.812 7.528 1.00 0.00 +ATOM 258 H1 SLV 86 14.367 4.447 6.700 1.00 0.00 +ATOM 259 O SLV 87 3.209 4.406 12.985 1.00 0.00 +ATOM 260 H SLV 87 3.682 5.212 12.780 1.00 0.00 +ATOM 261 H1 SLV 87 2.774 4.169 12.166 1.00 0.00 +ATOM 262 O SLV 88 2.678 11.689 4.616 1.00 0.00 +ATOM 263 H SLV 88 3.407 11.076 4.508 1.00 0.00 +ATOM 264 H1 SLV 88 1.993 11.247 5.198 1.00 0.00 +ATOM 265 O SLV 89 1.833 0.715 15.372 1.00 0.00 +ATOM 266 H SLV 89 1.894 15.780 15.526 1.00 0.00 +ATOM 267 H1 SLV 89 0.859 0.985 15.197 1.00 0.00 +ATOM 268 O SLV 90 7.540 14.905 3.803 1.00 0.00 +ATOM 269 H SLV 90 7.268 14.036 3.375 1.00 0.00 +ATOM 270 H1 SLV 90 6.641 15.094 4.179 1.00 0.00 +ATOM 271 O SLV 91 12.433 8.130 7.926 1.00 0.00 +ATOM 272 H SLV 91 12.296 8.037 6.966 1.00 0.00 +ATOM 273 H1 SLV 91 11.520 8.370 8.217 1.00 0.00 +ATOM 274 O SLV 92 2.467 4.176 3.431 1.00 0.00 +ATOM 275 H SLV 92 2.956 4.372 4.273 1.00 0.00 +ATOM 276 H1 SLV 92 3.205 4.052 2.776 1.00 0.00 +ATOM 277 O SLV 93 7.909 4.855 13.548 1.00 0.00 +ATOM 278 H SLV 93 7.564 5.513 12.889 1.00 0.00 +ATOM 279 H1 SLV 93 8.486 5.324 14.190 1.00 0.00 +ATOM 280 O SLV 94 8.353 11.295 15.284 1.00 0.00 +ATOM 281 H SLV 94 8.020 12.057 15.812 1.00 0.00 +ATOM 282 H1 SLV 94 8.048 11.363 14.337 1.00 0.00 +ATOM 283 O SLV 95 6.257 12.332 3.545 1.00 0.00 +ATOM 284 H SLV 95 5.558 12.958 3.880 1.00 0.00 +ATOM 285 H1 SLV 95 6.264 11.560 4.094 1.00 0.00 +ATOM 286 O SLV 96 5.551 8.186 14.180 1.00 0.00 +ATOM 287 H SLV 96 5.633 7.532 14.968 1.00 0.00 +ATOM 288 H1 SLV 96 4.842 8.775 14.508 1.00 0.00 +ATOM 289 O SLV 97 8.446 1.694 6.308 1.00 0.00 +ATOM 290 H SLV 97 7.718 2.043 5.741 1.00 0.00 +ATOM 291 H1 SLV 97 7.999 1.002 6.838 1.00 0.00 +ATOM 292 O SLV 98 12.656 7.855 15.630 1.00 0.00 +ATOM 293 H SLV 98 12.043 7.888 14.827 1.00 0.00 +ATOM 294 H1 SLV 98 13.367 7.243 15.348 1.00 0.00 +ATOM 295 O SLV 99 5.216 10.553 5.590 1.00 0.00 +ATOM 296 H SLV 99 6.003 10.000 5.748 1.00 0.00 +ATOM 297 H1 SLV 99 4.525 9.847 5.525 1.00 0.00 +ATOM 298 O SLV 100 2.976 13.652 14.184 1.00 0.00 +ATOM 299 H SLV 100 2.100 13.873 13.769 1.00 0.00 +ATOM 300 H1 SLV 100 3.622 13.720 13.428 1.00 0.00 +ATOM 301 C URA 101 11.979 10.552 13.109 1.00 0.00 +ATOM 302 O URA 101 11.278 10.680 12.124 1.00 0.00 +ATOM 303 N URA 101 13.303 10.885 12.978 1.00 0.00 +ATOM 304 N1 URA 101 11.454 10.614 14.462 1.00 0.00 +ATOM 305 H URA 101 13.893 10.724 13.776 1.00 0.00 +ATOM 306 H1 URA 101 13.751 10.966 12.075 1.00 0.00 +ATOM 307 H2 URA 101 10.465 10.551 14.618 1.00 0.00 +ATOM 308 H3 URA 101 12.096 10.736 15.295 1.00 0.00 +ATOM 309 C URA 102 4.193 0.597 2.953 1.00 0.00 +ATOM 310 O URA 102 4.227 0.759 4.176 1.00 0.00 +ATOM 311 N URA 102 3.166 1.128 2.212 1.00 0.00 +ATOM 312 N1 URA 102 5.422 0.580 2.283 1.00 0.00 +ATOM 313 H URA 102 2.338 1.277 2.749 1.00 0.00 +ATOM 314 H1 URA 102 3.104 0.904 1.221 1.00 0.00 +ATOM 315 H2 URA 102 6.311 0.491 2.776 1.00 0.00 +ATOM 316 H3 URA 102 5.433 0.711 1.303 1.00 0.00 +ATOM 317 C URA 103 15.972 2.314 0.996 1.00 0.00 +ATOM 318 O URA 103 15.575 2.209 15.920 1.00 0.00 +ATOM 319 N URA 103 0.139 3.538 1.592 1.00 0.00 +ATOM 320 N1 URA 103 15.495 1.332 1.847 1.00 0.00 +ATOM 321 H URA 103 0.587 3.601 2.504 1.00 0.00 +ATOM 322 H1 URA 103 0.154 4.336 0.952 1.00 0.00 +ATOM 323 H2 URA 103 15.159 1.554 2.782 1.00 0.00 +ATOM 324 H3 URA 103 15.282 0.363 1.568 1.00 0.00 +ATOM 325 C URA 104 10.977 11.283 5.531 1.00 0.00 +ATOM 326 O URA 104 10.614 11.559 4.379 1.00 0.00 +ATOM 327 N URA 104 12.236 10.885 5.838 1.00 0.00 +ATOM 328 N1 URA 104 10.061 11.514 6.522 1.00 0.00 +ATOM 329 H URA 104 12.445 10.415 6.714 1.00 0.00 +ATOM 330 H1 URA 104 12.827 10.656 5.033 1.00 0.00 +ATOM 331 H2 URA 104 9.155 11.842 6.210 1.00 0.00 +ATOM 332 H3 URA 104 10.201 11.205 7.482 1.00 0.00 +ATOM 333 C URA 105 12.928 4.653 10.102 1.00 0.00 +ATOM 334 O URA 105 14.054 5.138 10.107 1.00 0.00 +ATOM 335 N URA 105 12.619 3.719 9.101 1.00 0.00 +ATOM 336 N1 URA 105 11.902 5.379 10.650 1.00 0.00 +ATOM 337 H URA 105 11.731 3.739 8.620 1.00 0.00 +ATOM 338 H1 URA 105 13.362 3.064 8.825 1.00 0.00 +ATOM 339 H2 URA 105 12.186 6.228 11.105 1.00 0.00 +ATOM 340 H3 URA 105 10.993 5.286 10.150 1.00 0.00 +ATOM 341 C URA 106 0.287 8.738 5.804 1.00 0.00 +ATOM 342 O URA 106 0.969 9.576 5.308 1.00 0.00 +ATOM 343 N URA 106 14.987 8.767 5.526 1.00 0.00 +ATOM 344 N1 URA 106 0.824 7.579 6.318 1.00 0.00 +ATOM 345 H URA 106 14.416 7.967 5.747 1.00 0.00 +ATOM 346 H1 URA 106 14.683 9.492 4.884 1.00 0.00 +ATOM 347 H2 URA 106 1.815 7.580 6.428 1.00 0.00 +ATOM 348 H3 URA 106 0.236 6.783 6.616 1.00 0.00 +ATOM 349 C URA 107 7.244 14.059 7.423 1.00 0.00 +ATOM 350 O URA 107 6.388 14.903 7.301 1.00 0.00 +ATOM 351 N URA 107 6.929 12.888 6.732 1.00 0.00 +ATOM 352 N1 URA 107 7.704 13.843 8.696 1.00 0.00 +ATOM 353 H URA 107 6.473 12.931 5.817 1.00 0.00 +ATOM 354 H1 URA 107 7.151 12.021 7.173 1.00 0.00 +ATOM 355 H2 URA 107 8.327 13.061 8.843 1.00 0.00 +ATOM 356 H3 URA 107 7.873 14.697 9.222 1.00 0.00 +ATOM 357 C URA 108 6.946 14.824 16.047 1.00 0.00 +ATOM 358 O URA 108 6.141 14.112 0.580 1.00 0.00 +ATOM 359 N URA 108 6.512 15.566 14.960 1.00 0.00 +ATOM 360 N1 URA 108 8.162 14.233 15.618 1.00 0.00 +ATOM 361 H URA 108 5.535 15.818 14.838 1.00 0.00 +ATOM 362 H1 URA 108 7.221 15.880 14.314 1.00 0.00 +ATOM 363 H2 URA 108 8.367 14.134 14.603 1.00 0.00 +ATOM 364 H3 URA 108 8.732 13.741 0.208 1.00 0.00 +ATOM 365 C URA 109 12.641 10.522 1.920 1.00 0.00 +ATOM 366 O URA 109 13.007 11.677 2.005 1.00 0.00 +ATOM 367 N URA 109 13.537 9.575 1.872 1.00 0.00 +ATOM 368 N1 URA 109 11.358 10.268 1.343 1.00 0.00 +ATOM 369 H URA 109 13.326 8.748 1.298 1.00 0.00 +ATOM 370 H1 URA 109 14.504 9.896 1.846 1.00 0.00 +ATOM 371 H2 URA 109 10.909 11.002 0.830 1.00 0.00 +ATOM 372 H3 URA 109 11.027 9.320 1.344 1.00 0.00 +ATOM 373 C URA 110 15.008 5.915 13.975 1.00 0.00 +ATOM 374 O URA 110 14.782 5.993 15.144 1.00 0.00 +ATOM 375 N URA 110 14.483 6.702 13.003 1.00 0.00 +ATOM 376 N1 URA 110 15.977 5.028 13.597 1.00 0.00 +ATOM 377 H URA 110 13.705 7.329 13.218 1.00 0.00 +ATOM 378 H1 URA 110 14.844 6.811 12.069 1.00 0.00 +ATOM 379 H2 URA 110 0.494 4.613 14.294 1.00 0.00 +ATOM 380 H3 URA 110 0.126 4.862 12.610 1.00 0.00 +ATOM 381 C URA 111 1.775 10.374 11.067 1.00 0.00 +ATOM 382 O URA 111 1.942 9.293 10.518 1.00 0.00 +ATOM 383 N URA 111 2.180 11.492 10.415 1.00 0.00 +ATOM 384 N1 URA 111 0.568 10.513 11.736 1.00 0.00 +ATOM 385 H URA 111 1.945 12.331 10.852 1.00 0.00 +ATOM 386 H1 URA 111 2.782 11.417 9.601 1.00 0.00 +ATOM 387 H2 URA 111 15.999 9.727 11.758 1.00 0.00 +ATOM 388 H3 URA 111 0.267 11.343 12.206 1.00 0.00 +ATOM 389 C URA 112 8.132 8.369 4.755 1.00 0.00 +ATOM 390 O URA 112 7.741 9.014 5.701 1.00 0.00 +ATOM 391 N URA 112 9.207 8.803 3.974 1.00 0.00 +ATOM 392 N1 URA 112 7.917 7.035 4.697 1.00 0.00 +ATOM 393 H URA 112 9.620 9.654 4.242 1.00 0.00 +ATOM 394 H1 URA 112 9.922 8.146 3.652 1.00 0.00 +ATOM 395 H2 URA 112 8.524 6.516 4.081 1.00 0.00 +ATOM 396 H3 URA 112 7.402 6.604 5.487 1.00 0.00 +ATOM 397 C URA 113 14.453 12.795 7.021 1.00 0.00 +ATOM 398 O URA 113 15.240 12.073 7.547 1.00 0.00 +ATOM 399 N URA 113 14.861 13.707 6.008 1.00 0.00 +ATOM 400 N1 URA 113 13.325 13.183 7.763 1.00 0.00 +ATOM 401 H URA 113 15.747 13.634 5.495 1.00 0.00 +ATOM 402 H1 URA 113 14.212 14.428 5.887 1.00 0.00 +ATOM 403 H2 URA 113 12.566 13.833 7.556 1.00 0.00 +ATOM 404 H3 URA 113 13.153 12.455 8.476 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 3.25000 step= 6500 +REMARK THIS IS A SIMULATION BOX +CRYST1 16.065 16.065 16.065 90.00 90.00 90.00 P 1 1 +MODEL 14 +ATOM 1 O SLV 1 3.031 14.796 10.241 1.00 0.00 +ATOM 2 H SLV 1 2.112 14.677 9.865 1.00 0.00 +ATOM 3 H1 SLV 1 3.523 14.857 9.404 1.00 0.00 +ATOM 4 O SLV 2 11.771 13.273 15.756 1.00 0.00 +ATOM 5 H SLV 2 11.837 13.297 0.660 1.00 0.00 +ATOM 6 H1 SLV 2 11.090 13.948 15.518 1.00 0.00 +ATOM 7 O SLV 3 4.896 4.503 1.328 1.00 0.00 +ATOM 8 H SLV 3 4.681 4.106 0.375 1.00 0.00 +ATOM 9 H1 SLV 3 5.822 4.217 1.496 1.00 0.00 +ATOM 10 O SLV 4 14.878 11.621 15.708 1.00 0.00 +ATOM 11 H SLV 4 14.660 12.124 0.457 1.00 0.00 +ATOM 12 H1 SLV 4 13.989 11.417 15.346 1.00 0.00 +ATOM 13 O SLV 5 3.356 12.952 7.674 1.00 0.00 +ATOM 14 H SLV 5 4.128 12.397 7.681 1.00 0.00 +ATOM 15 H1 SLV 5 2.635 12.309 7.683 1.00 0.00 +ATOM 16 O SLV 6 0.383 4.558 10.882 1.00 0.00 +ATOM 17 H SLV 6 1.244 4.121 11.004 1.00 0.00 +ATOM 18 H1 SLV 6 16.025 3.825 10.443 1.00 0.00 +ATOM 19 O SLV 7 9.225 12.911 1.816 1.00 0.00 +ATOM 20 H SLV 7 9.587 12.657 2.684 1.00 0.00 +ATOM 21 H1 SLV 7 9.318 12.061 1.295 1.00 0.00 +ATOM 22 O SLV 8 12.830 7.235 4.469 1.00 0.00 +ATOM 23 H SLV 8 11.951 6.849 4.335 1.00 0.00 +ATOM 24 H1 SLV 8 13.373 6.473 4.363 1.00 0.00 +ATOM 25 O SLV 9 12.033 4.024 15.218 1.00 0.00 +ATOM 26 H SLV 9 12.046 3.321 14.565 1.00 0.00 +ATOM 27 H1 SLV 9 12.612 4.747 14.957 1.00 0.00 +ATOM 28 O SLV 10 0.691 1.132 4.493 1.00 0.00 +ATOM 29 H SLV 10 1.303 0.469 4.056 1.00 0.00 +ATOM 30 H1 SLV 10 15.846 0.858 4.104 1.00 0.00 +ATOM 31 O SLV 11 4.171 7.527 5.354 1.00 0.00 +ATOM 32 H SLV 11 4.712 7.491 4.531 1.00 0.00 +ATOM 33 H1 SLV 11 3.411 8.058 4.972 1.00 0.00 +ATOM 34 O SLV 12 11.391 1.755 4.494 1.00 0.00 +ATOM 35 H SLV 12 11.763 2.612 4.181 1.00 0.00 +ATOM 36 H1 SLV 12 11.629 1.258 3.632 1.00 0.00 +ATOM 37 O SLV 13 4.058 5.776 10.097 1.00 0.00 +ATOM 38 H SLV 13 4.075 6.709 10.446 1.00 0.00 +ATOM 39 H1 SLV 13 3.221 5.701 9.559 1.00 0.00 +ATOM 40 O SLV 14 10.748 6.580 2.420 1.00 0.00 +ATOM 41 H SLV 14 10.832 5.576 2.333 1.00 0.00 +ATOM 42 H1 SLV 14 11.258 6.929 1.661 1.00 0.00 +ATOM 43 O SLV 15 15.898 12.695 2.963 1.00 0.00 +ATOM 44 H SLV 15 0.524 12.256 3.551 1.00 0.00 +ATOM 45 H1 SLV 15 15.396 11.917 2.562 1.00 0.00 +ATOM 46 O SLV 16 6.862 2.598 15.719 1.00 0.00 +ATOM 47 H SLV 16 7.257 3.241 15.089 1.00 0.00 +ATOM 48 H1 SLV 16 5.981 2.345 15.379 1.00 0.00 +ATOM 49 O SLV 17 9.564 8.087 7.813 1.00 0.00 +ATOM 50 H SLV 17 9.137 8.755 8.378 1.00 0.00 +ATOM 51 H1 SLV 17 8.906 7.899 7.122 1.00 0.00 +ATOM 52 O SLV 18 4.504 7.102 2.598 1.00 0.00 +ATOM 53 H SLV 18 5.301 7.370 2.174 1.00 0.00 +ATOM 54 H1 SLV 18 4.441 6.176 2.357 1.00 0.00 +ATOM 55 O SLV 19 0.233 14.815 1.106 1.00 0.00 +ATOM 56 H SLV 19 0.634 14.059 0.711 1.00 0.00 +ATOM 57 H1 SLV 19 15.907 14.417 1.857 1.00 0.00 +ATOM 58 O SLV 20 6.836 8.836 11.801 1.00 0.00 +ATOM 59 H SLV 20 6.662 9.223 12.679 1.00 0.00 +ATOM 60 H1 SLV 20 5.864 8.597 11.593 1.00 0.00 +ATOM 61 O SLV 21 5.476 7.795 7.728 1.00 0.00 +ATOM 62 H SLV 21 5.976 6.954 7.830 1.00 0.00 +ATOM 63 H1 SLV 21 5.194 7.781 6.781 1.00 0.00 +ATOM 64 O SLV 22 10.210 14.945 9.026 1.00 0.00 +ATOM 65 H SLV 22 9.277 14.726 9.036 1.00 0.00 +ATOM 66 H1 SLV 22 10.656 14.241 9.539 1.00 0.00 +ATOM 67 O SLV 23 5.660 3.734 9.331 1.00 0.00 +ATOM 68 H SLV 23 5.037 3.667 8.583 1.00 0.00 +ATOM 69 H1 SLV 23 5.218 4.509 9.785 1.00 0.00 +ATOM 70 O SLV 24 2.579 12.977 1.235 1.00 0.00 +ATOM 71 H SLV 24 2.647 12.705 0.264 1.00 0.00 +ATOM 72 H1 SLV 24 3.368 13.530 1.397 1.00 0.00 +ATOM 73 O SLV 25 15.581 4.201 3.606 1.00 0.00 +ATOM 74 H SLV 25 0.438 4.094 3.287 1.00 0.00 +ATOM 75 H1 SLV 25 15.668 4.555 4.526 1.00 0.00 +ATOM 76 O SLV 26 6.248 3.326 4.540 1.00 0.00 +ATOM 77 H SLV 26 5.613 3.993 5.019 1.00 0.00 +ATOM 78 H1 SLV 26 5.651 2.488 4.472 1.00 0.00 +ATOM 79 O SLV 27 7.130 2.735 11.497 1.00 0.00 +ATOM 80 H SLV 27 6.478 3.055 10.772 1.00 0.00 +ATOM 81 H1 SLV 27 6.485 2.811 12.263 1.00 0.00 +ATOM 82 O SLV 28 13.355 2.554 6.569 1.00 0.00 +ATOM 83 H SLV 28 13.508 2.537 5.611 1.00 0.00 +ATOM 84 H1 SLV 28 12.565 1.967 6.735 1.00 0.00 +ATOM 85 O SLV 29 1.850 15.401 6.730 1.00 0.00 +ATOM 86 H SLV 29 1.959 15.505 5.766 1.00 0.00 +ATOM 87 H1 SLV 29 2.384 14.637 7.008 1.00 0.00 +ATOM 88 O SLV 30 15.203 0.353 13.351 1.00 0.00 +ATOM 89 H SLV 30 14.683 15.820 13.885 1.00 0.00 +ATOM 90 H1 SLV 30 15.620 1.039 13.938 1.00 0.00 +ATOM 91 O SLV 31 7.414 5.917 0.273 1.00 0.00 +ATOM 92 H SLV 31 7.334 6.785 0.703 1.00 0.00 +ATOM 93 H1 SLV 31 7.658 5.262 0.969 1.00 0.00 +ATOM 94 O SLV 32 1.598 3.363 6.420 1.00 0.00 +ATOM 95 H SLV 32 0.676 3.607 6.581 1.00 0.00 +ATOM 96 H1 SLV 32 1.648 2.802 5.614 1.00 0.00 +ATOM 97 O SLV 33 11.676 0.448 7.016 1.00 0.00 +ATOM 98 H SLV 33 11.063 0.703 6.260 1.00 0.00 +ATOM 99 H1 SLV 33 11.087 16.036 7.679 1.00 0.00 +ATOM 100 O SLV 34 6.593 15.972 11.326 1.00 0.00 +ATOM 101 H SLV 34 6.828 0.861 11.523 1.00 0.00 +ATOM 102 H1 SLV 34 6.024 15.974 10.517 1.00 0.00 +ATOM 103 O SLV 35 7.815 4.278 2.561 1.00 0.00 +ATOM 104 H SLV 35 8.607 3.717 2.615 1.00 0.00 +ATOM 105 H1 SLV 35 7.252 4.065 3.365 1.00 0.00 +ATOM 106 O SLV 36 11.214 14.333 11.601 1.00 0.00 +ATOM 107 H SLV 36 11.238 13.399 11.955 1.00 0.00 +ATOM 108 H1 SLV 36 11.257 14.762 12.460 1.00 0.00 +ATOM 109 O SLV 37 4.836 0.013 8.749 1.00 0.00 +ATOM 110 H SLV 37 5.458 0.142 8.014 1.00 0.00 +ATOM 111 H1 SLV 37 4.239 0.779 8.650 1.00 0.00 +ATOM 112 O SLV 38 4.692 6.589 14.756 1.00 0.00 +ATOM 113 H SLV 38 3.905 6.094 14.934 1.00 0.00 +ATOM 114 H1 SLV 38 5.415 6.107 15.186 1.00 0.00 +ATOM 115 O SLV 39 8.889 1.356 2.912 1.00 0.00 +ATOM 116 H SLV 39 8.259 0.621 2.920 1.00 0.00 +ATOM 117 H1 SLV 39 9.095 1.628 3.847 1.00 0.00 +ATOM 118 O SLV 40 0.881 9.898 3.437 1.00 0.00 +ATOM 119 H SLV 40 0.860 8.921 3.611 1.00 0.00 +ATOM 120 H1 SLV 40 1.742 10.041 2.995 1.00 0.00 +ATOM 121 O SLV 41 15.965 13.715 9.472 1.00 0.00 +ATOM 122 H SLV 41 15.821 14.549 9.018 1.00 0.00 +ATOM 123 H1 SLV 41 15.622 13.023 8.810 1.00 0.00 +ATOM 124 O SLV 42 9.394 1.473 0.079 1.00 0.00 +ATOM 125 H SLV 42 9.488 1.537 1.077 1.00 0.00 +ATOM 126 H1 SLV 42 8.447 1.877 0.008 1.00 0.00 +ATOM 127 O SLV 43 13.217 10.276 8.725 1.00 0.00 +ATOM 128 H SLV 43 13.062 9.496 8.148 1.00 0.00 +ATOM 129 H1 SLV 43 14.003 10.747 8.316 1.00 0.00 +ATOM 130 O SLV 44 12.231 1.051 2.062 1.00 0.00 +ATOM 131 H SLV 44 11.988 0.741 1.105 1.00 0.00 +ATOM 132 H1 SLV 44 13.184 0.943 2.024 1.00 0.00 +ATOM 133 O SLV 45 13.221 2.356 12.709 1.00 0.00 +ATOM 134 H SLV 45 13.715 1.493 12.577 1.00 0.00 +ATOM 135 H1 SLV 45 13.964 2.964 12.466 1.00 0.00 +ATOM 136 O SLV 46 3.691 15.098 12.748 1.00 0.00 +ATOM 137 H SLV 46 3.302 14.681 11.925 1.00 0.00 +ATOM 138 H1 SLV 46 4.635 15.238 12.484 1.00 0.00 +ATOM 139 O SLV 47 9.666 7.171 11.683 1.00 0.00 +ATOM 140 H SLV 47 9.040 6.435 11.840 1.00 0.00 +ATOM 141 H1 SLV 47 9.085 7.892 11.437 1.00 0.00 +ATOM 142 O SLV 48 9.751 5.793 14.823 1.00 0.00 +ATOM 143 H SLV 48 8.911 5.847 15.367 1.00 0.00 +ATOM 144 H1 SLV 48 10.286 5.004 15.107 1.00 0.00 +ATOM 145 O SLV 49 2.872 9.972 14.305 1.00 0.00 +ATOM 146 H SLV 49 2.341 10.247 15.113 1.00 0.00 +ATOM 147 H1 SLV 49 2.907 10.829 13.841 1.00 0.00 +ATOM 148 O SLV 50 0.082 1.038 7.924 1.00 0.00 +ATOM 149 H SLV 50 0.792 0.499 7.469 1.00 0.00 +ATOM 150 H1 SLV 50 15.534 1.139 7.165 1.00 0.00 +ATOM 151 O SLV 51 1.175 6.795 9.387 1.00 0.00 +ATOM 152 H SLV 51 1.175 7.705 9.751 1.00 0.00 +ATOM 153 H1 SLV 51 0.857 6.206 10.113 1.00 0.00 +ATOM 154 O SLV 52 9.722 11.265 9.413 1.00 0.00 +ATOM 155 H SLV 52 8.933 10.652 9.539 1.00 0.00 +ATOM 156 H1 SLV 52 9.858 11.682 10.315 1.00 0.00 +ATOM 157 O SLV 53 13.535 13.889 13.270 1.00 0.00 +ATOM 158 H SLV 53 12.958 13.718 14.078 1.00 0.00 +ATOM 159 H1 SLV 53 14.176 13.197 13.342 1.00 0.00 +ATOM 160 O SLV 54 11.771 7.492 13.835 1.00 0.00 +ATOM 161 H SLV 54 11.426 7.947 13.043 1.00 0.00 +ATOM 162 H1 SLV 54 11.062 6.862 14.046 1.00 0.00 +ATOM 163 O SLV 55 5.688 10.990 0.969 1.00 0.00 +ATOM 164 H SLV 55 5.512 11.501 1.774 1.00 0.00 +ATOM 165 H1 SLV 55 5.975 11.613 0.253 1.00 0.00 +ATOM 166 O SLV 56 4.456 14.294 5.030 1.00 0.00 +ATOM 167 H SLV 56 3.717 14.872 4.689 1.00 0.00 +ATOM 168 H1 SLV 56 4.127 13.897 5.907 1.00 0.00 +ATOM 169 O SLV 57 12.808 4.330 3.832 1.00 0.00 +ATOM 170 H SLV 57 12.414 4.174 2.944 1.00 0.00 +ATOM 171 H1 SLV 57 13.775 4.222 3.672 1.00 0.00 +ATOM 172 O SLV 58 4.300 1.824 12.375 1.00 0.00 +ATOM 173 H SLV 58 3.470 2.165 11.926 1.00 0.00 +ATOM 174 H1 SLV 58 4.035 0.881 12.600 1.00 0.00 +ATOM 175 O SLV 59 7.035 5.507 7.240 1.00 0.00 +ATOM 176 H SLV 59 7.782 5.039 6.708 1.00 0.00 +ATOM 177 H1 SLV 59 6.828 4.894 7.964 1.00 0.00 +ATOM 178 O SLV 60 4.250 8.488 10.429 1.00 0.00 +ATOM 179 H SLV 60 4.920 8.813 9.781 1.00 0.00 +ATOM 180 H1 SLV 60 3.492 9.152 10.394 1.00 0.00 +ATOM 181 O SLV 61 9.908 4.437 6.620 1.00 0.00 +ATOM 182 H SLV 61 10.625 5.013 6.896 1.00 0.00 +ATOM 183 H1 SLV 61 9.752 4.653 5.688 1.00 0.00 +ATOM 184 O SLV 62 1.188 7.112 3.628 1.00 0.00 +ATOM 185 H SLV 62 1.511 7.113 2.692 1.00 0.00 +ATOM 186 H1 SLV 62 1.761 6.446 4.037 1.00 0.00 +ATOM 187 O SLV 63 3.023 2.558 8.678 1.00 0.00 +ATOM 188 H SLV 63 2.259 2.225 9.200 1.00 0.00 +ATOM 189 H1 SLV 63 2.543 2.863 7.839 1.00 0.00 +ATOM 190 O SLV 64 6.983 8.460 1.497 1.00 0.00 +ATOM 191 H SLV 64 6.317 9.152 1.195 1.00 0.00 +ATOM 192 H1 SLV 64 7.543 9.056 2.035 1.00 0.00 +ATOM 193 O SLV 65 1.903 14.625 3.936 1.00 0.00 +ATOM 194 H SLV 65 1.766 14.378 2.985 1.00 0.00 +ATOM 195 H1 SLV 65 1.703 13.783 4.388 1.00 0.00 +ATOM 196 O SLV 66 11.806 0.356 15.592 1.00 0.00 +ATOM 197 H SLV 66 11.817 0.352 14.604 1.00 0.00 +ATOM 198 H1 SLV 66 10.831 0.585 15.716 1.00 0.00 +ATOM 199 O SLV 67 8.697 15.010 13.310 1.00 0.00 +ATOM 200 H SLV 67 8.181 15.240 12.536 1.00 0.00 +ATOM 201 H1 SLV 67 9.459 15.655 13.267 1.00 0.00 +ATOM 202 O SLV 68 1.420 1.931 12.120 1.00 0.00 +ATOM 203 H SLV 68 1.283 1.517 12.982 1.00 0.00 +ATOM 204 H1 SLV 68 0.681 1.486 11.609 1.00 0.00 +ATOM 205 O SLV 69 3.474 9.827 8.030 1.00 0.00 +ATOM 206 H SLV 69 2.480 9.685 8.071 1.00 0.00 +ATOM 207 H1 SLV 69 3.823 8.882 8.097 1.00 0.00 +ATOM 208 O SLV 70 4.128 2.982 15.173 1.00 0.00 +ATOM 209 H SLV 70 3.468 2.257 14.973 1.00 0.00 +ATOM 210 H1 SLV 70 4.035 3.566 14.344 1.00 0.00 +ATOM 211 O SLV 71 3.419 10.004 2.631 1.00 0.00 +ATOM 212 H SLV 71 3.722 9.090 2.324 1.00 0.00 +ATOM 213 H1 SLV 71 4.236 10.529 2.886 1.00 0.00 +ATOM 214 O SLV 72 12.887 14.046 3.453 1.00 0.00 +ATOM 215 H SLV 72 13.078 13.103 3.217 1.00 0.00 +ATOM 216 H1 SLV 72 11.964 13.948 3.752 1.00 0.00 +ATOM 217 O SLV 73 11.254 3.550 1.668 1.00 0.00 +ATOM 218 H SLV 73 11.583 3.701 0.747 1.00 0.00 +ATOM 219 H1 SLV 73 11.223 2.580 1.604 1.00 0.00 +ATOM 220 O SLV 74 0.371 13.625 12.128 1.00 0.00 +ATOM 221 H SLV 74 0.231 13.664 11.118 1.00 0.00 +ATOM 222 H1 SLV 74 0.063 14.532 12.259 1.00 0.00 +ATOM 223 O SLV 75 10.576 0.909 12.706 1.00 0.00 +ATOM 224 H SLV 75 10.399 1.071 11.735 1.00 0.00 +ATOM 225 H1 SLV 75 11.024 1.783 12.983 1.00 0.00 +ATOM 226 O SLV 76 13.692 15.535 10.633 1.00 0.00 +ATOM 227 H SLV 76 13.720 15.040 11.422 1.00 0.00 +ATOM 228 H1 SLV 76 12.831 15.228 10.277 1.00 0.00 +ATOM 229 O SLV 77 15.465 1.647 10.419 1.00 0.00 +ATOM 230 H SLV 77 14.845 0.954 10.608 1.00 0.00 +ATOM 231 H1 SLV 77 15.594 1.675 9.448 1.00 0.00 +ATOM 232 O SLV 78 7.974 12.400 14.962 1.00 0.00 +ATOM 233 H SLV 78 8.335 13.216 14.584 1.00 0.00 +ATOM 234 H1 SLV 78 7.548 11.875 14.222 1.00 0.00 +ATOM 235 O SLV 79 14.037 0.412 4.351 1.00 0.00 +ATOM 236 H SLV 79 13.808 15.593 4.060 1.00 0.00 +ATOM 237 H1 SLV 79 13.152 0.731 4.689 1.00 0.00 +ATOM 238 O SLV 80 4.294 4.571 5.687 1.00 0.00 +ATOM 239 H SLV 80 3.520 4.395 6.260 1.00 0.00 +ATOM 240 H1 SLV 80 4.366 5.528 5.646 1.00 0.00 +ATOM 241 O SLV 81 1.131 10.537 0.523 1.00 0.00 +ATOM 242 H SLV 81 0.265 10.695 0.092 1.00 0.00 +ATOM 243 H1 SLV 81 1.415 11.256 1.186 1.00 0.00 +ATOM 244 O SLV 82 1.971 7.268 13.049 1.00 0.00 +ATOM 245 H SLV 82 1.770 8.134 12.556 1.00 0.00 +ATOM 246 H1 SLV 82 2.731 7.678 13.606 1.00 0.00 +ATOM 247 O SLV 83 1.701 7.456 0.625 1.00 0.00 +ATOM 248 H SLV 83 1.530 8.185 0.009 1.00 0.00 +ATOM 249 H1 SLV 83 1.252 6.681 0.295 1.00 0.00 +ATOM 250 O SLV 84 9.508 1.890 10.338 1.00 0.00 +ATOM 251 H SLV 84 8.662 2.110 10.748 1.00 0.00 +ATOM 252 H1 SLV 84 9.486 2.304 9.476 1.00 0.00 +ATOM 253 O SLV 85 7.381 9.849 9.365 1.00 0.00 +ATOM 254 H SLV 85 6.996 9.498 8.564 1.00 0.00 +ATOM 255 H1 SLV 85 7.091 9.170 10.076 1.00 0.00 +ATOM 256 O SLV 86 15.236 4.677 6.613 1.00 0.00 +ATOM 257 H SLV 86 14.826 5.242 7.319 1.00 0.00 +ATOM 258 H1 SLV 86 14.552 4.033 6.561 1.00 0.00 +ATOM 259 O SLV 87 3.101 4.655 13.170 1.00 0.00 +ATOM 260 H SLV 87 2.283 5.256 13.058 1.00 0.00 +ATOM 261 H1 SLV 87 3.674 4.938 12.418 1.00 0.00 +ATOM 262 O SLV 88 2.129 11.988 4.839 1.00 0.00 +ATOM 263 H SLV 88 2.628 11.800 4.016 1.00 0.00 +ATOM 264 H1 SLV 88 1.802 11.036 5.074 1.00 0.00 +ATOM 265 O SLV 89 2.134 0.944 14.952 1.00 0.00 +ATOM 266 H SLV 89 2.149 0.004 15.231 1.00 0.00 +ATOM 267 H1 SLV 89 1.383 1.475 15.269 1.00 0.00 +ATOM 268 O SLV 90 6.944 15.365 3.666 1.00 0.00 +ATOM 269 H SLV 90 7.046 14.566 3.072 1.00 0.00 +ATOM 270 H1 SLV 90 6.113 15.128 4.135 1.00 0.00 +ATOM 271 O SLV 91 12.221 8.025 7.835 1.00 0.00 +ATOM 272 H SLV 91 12.380 7.948 8.797 1.00 0.00 +ATOM 273 H1 SLV 91 11.197 8.091 7.802 1.00 0.00 +ATOM 274 O SLV 92 2.809 4.804 3.217 1.00 0.00 +ATOM 275 H SLV 92 3.118 4.548 4.078 1.00 0.00 +ATOM 276 H1 SLV 92 3.510 4.467 2.620 1.00 0.00 +ATOM 277 O SLV 93 8.215 3.728 13.719 1.00 0.00 +ATOM 278 H SLV 93 8.135 3.609 12.723 1.00 0.00 +ATOM 279 H1 SLV 93 9.004 4.302 13.800 1.00 0.00 +ATOM 280 O SLV 94 9.134 10.288 0.365 1.00 0.00 +ATOM 281 H SLV 94 8.584 9.448 0.237 1.00 0.00 +ATOM 282 H1 SLV 94 8.529 10.946 15.959 1.00 0.00 +ATOM 283 O SLV 95 5.387 11.748 3.632 1.00 0.00 +ATOM 284 H SLV 95 4.980 12.722 3.681 1.00 0.00 +ATOM 285 H1 SLV 95 5.747 11.581 4.550 1.00 0.00 +ATOM 286 O SLV 96 5.505 9.192 14.392 1.00 0.00 +ATOM 287 H SLV 96 5.340 8.239 14.654 1.00 0.00 +ATOM 288 H1 SLV 96 4.643 9.604 14.561 1.00 0.00 +ATOM 289 O SLV 97 8.240 1.479 6.318 1.00 0.00 +ATOM 290 H SLV 97 7.692 1.888 5.649 1.00 0.00 +ATOM 291 H1 SLV 97 7.904 0.568 6.341 1.00 0.00 +ATOM 292 O SLV 98 12.411 7.555 0.408 1.00 0.00 +ATOM 293 H SLV 98 12.044 7.735 15.598 1.00 0.00 +ATOM 294 H1 SLV 98 13.038 6.925 0.127 1.00 0.00 +ATOM 295 O SLV 99 5.456 10.876 6.456 1.00 0.00 +ATOM 296 H SLV 99 6.146 10.192 6.443 1.00 0.00 +ATOM 297 H1 SLV 99 4.692 10.466 6.969 1.00 0.00 +ATOM 298 O SLV 100 2.547 12.900 14.582 1.00 0.00 +ATOM 299 H SLV 100 1.956 13.206 13.860 1.00 0.00 +ATOM 300 H1 SLV 100 3.234 13.610 14.519 1.00 0.00 +ATOM 301 C URA 101 11.513 10.647 13.008 1.00 0.00 +ATOM 302 O URA 101 10.737 11.486 12.557 1.00 0.00 +ATOM 303 N URA 101 12.547 10.173 12.229 1.00 0.00 +ATOM 304 N1 URA 101 11.819 10.667 14.342 1.00 0.00 +ATOM 305 H URA 101 13.403 9.869 12.674 1.00 0.00 +ATOM 306 H1 URA 101 12.363 10.193 11.203 1.00 0.00 +ATOM 307 H2 URA 101 11.351 11.355 14.927 1.00 0.00 +ATOM 308 H3 URA 101 12.187 9.846 14.747 1.00 0.00 +ATOM 309 C URA 102 4.016 1.267 2.609 1.00 0.00 +ATOM 310 O URA 102 3.883 1.101 3.784 1.00 0.00 +ATOM 311 N URA 102 3.037 1.970 1.969 1.00 0.00 +ATOM 312 N1 URA 102 5.262 1.504 2.163 1.00 0.00 +ATOM 313 H URA 102 2.261 2.310 2.547 1.00 0.00 +ATOM 314 H1 URA 102 3.208 2.355 1.033 1.00 0.00 +ATOM 315 H2 URA 102 6.048 1.309 2.786 1.00 0.00 +ATOM 316 H3 URA 102 5.437 1.434 1.166 1.00 0.00 +ATOM 317 C URA 103 14.882 2.255 0.424 1.00 0.00 +ATOM 318 O URA 103 15.478 1.919 15.472 1.00 0.00 +ATOM 319 N URA 103 14.869 3.569 0.761 1.00 0.00 +ATOM 320 N1 URA 103 15.127 1.396 1.495 1.00 0.00 +ATOM 321 H URA 103 14.945 3.813 1.751 1.00 0.00 +ATOM 322 H1 URA 103 14.927 4.316 0.105 1.00 0.00 +ATOM 323 H2 URA 103 15.134 1.775 2.457 1.00 0.00 +ATOM 324 H3 URA 103 15.478 0.498 1.239 1.00 0.00 +ATOM 325 C URA 104 10.222 11.514 5.554 1.00 0.00 +ATOM 326 O URA 104 9.981 12.141 4.548 1.00 0.00 +ATOM 327 N URA 104 11.242 10.467 5.407 1.00 0.00 +ATOM 328 N1 URA 104 10.374 12.207 6.723 1.00 0.00 +ATOM 329 H URA 104 11.890 10.309 6.174 1.00 0.00 +ATOM 330 H1 URA 104 11.320 9.941 4.551 1.00 0.00 +ATOM 331 H2 URA 104 10.053 13.145 6.813 1.00 0.00 +ATOM 332 H3 URA 104 10.687 11.696 7.560 1.00 0.00 +ATOM 333 C URA 105 13.260 5.191 10.028 1.00 0.00 +ATOM 334 O URA 105 14.090 5.811 9.381 1.00 0.00 +ATOM 335 N URA 105 13.045 3.844 9.720 1.00 0.00 +ATOM 336 N1 URA 105 12.176 5.787 10.654 1.00 0.00 +ATOM 337 H URA 105 12.316 3.294 10.184 1.00 0.00 +ATOM 338 H1 URA 105 13.521 3.434 8.942 1.00 0.00 +ATOM 339 H2 URA 105 12.189 6.776 10.920 1.00 0.00 +ATOM 340 H3 URA 105 11.584 5.223 11.216 1.00 0.00 +ATOM 341 C URA 106 15.601 9.309 6.524 1.00 0.00 +ATOM 342 O URA 106 0.685 9.745 6.385 1.00 0.00 +ATOM 343 N URA 106 14.695 9.670 5.549 1.00 0.00 +ATOM 344 N1 URA 106 15.327 8.187 7.304 1.00 0.00 +ATOM 345 H URA 106 13.954 8.999 5.315 1.00 0.00 +ATOM 346 H1 URA 106 14.930 10.370 4.872 1.00 0.00 +ATOM 347 H2 URA 106 0.018 7.645 7.757 1.00 0.00 +ATOM 348 H3 URA 106 14.377 7.916 7.501 1.00 0.00 +ATOM 349 C URA 107 7.185 13.784 7.610 1.00 0.00 +ATOM 350 O URA 107 7.504 14.950 7.501 1.00 0.00 +ATOM 351 N URA 107 7.396 13.005 6.490 1.00 0.00 +ATOM 352 N1 URA 107 7.252 13.094 8.797 1.00 0.00 +ATOM 353 H URA 107 7.448 13.482 5.592 1.00 0.00 +ATOM 354 H1 URA 107 7.252 12.002 6.485 1.00 0.00 +ATOM 355 H2 URA 107 7.656 12.152 8.789 1.00 0.00 +ATOM 356 H3 URA 107 6.976 13.530 9.654 1.00 0.00 +ATOM 357 C URA 108 6.318 14.820 0.157 1.00 0.00 +ATOM 358 O URA 108 5.672 13.995 0.788 1.00 0.00 +ATOM 359 N URA 108 5.914 15.129 14.953 1.00 0.00 +ATOM 360 N1 URA 108 7.560 15.262 0.615 1.00 0.00 +ATOM 361 H URA 108 4.996 14.875 14.608 1.00 0.00 +ATOM 362 H1 URA 108 6.715 15.234 14.319 1.00 0.00 +ATOM 363 H2 URA 108 8.134 15.816 0.007 1.00 0.00 +ATOM 364 H3 URA 108 7.896 14.880 1.496 1.00 0.00 +ATOM 365 C URA 109 13.023 10.531 2.056 1.00 0.00 +ATOM 366 O URA 109 13.302 11.713 1.903 1.00 0.00 +ATOM 367 N URA 109 14.013 9.572 2.509 1.00 0.00 +ATOM 368 N1 URA 109 11.786 10.007 1.820 1.00 0.00 +ATOM 369 H URA 109 13.738 8.657 2.806 1.00 0.00 +ATOM 370 H1 URA 109 14.915 9.934 2.790 1.00 0.00 +ATOM 371 H2 URA 109 10.941 10.548 1.585 1.00 0.00 +ATOM 372 H3 URA 109 11.775 9.019 1.643 1.00 0.00 +ATOM 373 C URA 110 15.002 5.645 13.937 1.00 0.00 +ATOM 374 O URA 110 14.371 5.979 14.953 1.00 0.00 +ATOM 375 N URA 110 14.719 6.249 12.702 1.00 0.00 +ATOM 376 N1 URA 110 15.583 4.412 13.920 1.00 0.00 +ATOM 377 H URA 110 14.214 7.124 12.806 1.00 0.00 +ATOM 378 H1 URA 110 15.228 5.916 11.889 1.00 0.00 +ATOM 379 H2 URA 110 15.954 4.015 14.784 1.00 0.00 +ATOM 380 H3 URA 110 15.762 4.046 13.003 1.00 0.00 +ATOM 381 C URA 111 1.346 10.431 10.976 1.00 0.00 +ATOM 382 O URA 111 1.753 9.396 10.532 1.00 0.00 +ATOM 383 N URA 111 2.113 11.563 11.176 1.00 0.00 +ATOM 384 N1 URA 111 0.121 10.495 11.589 1.00 0.00 +ATOM 385 H URA 111 1.864 12.342 11.848 1.00 0.00 +ATOM 386 H1 URA 111 2.835 11.794 10.542 1.00 0.00 +ATOM 387 H2 URA 111 15.474 9.829 11.325 1.00 0.00 +ATOM 388 H3 URA 111 15.932 11.309 12.116 1.00 0.00 +ATOM 389 C URA 112 8.304 8.314 4.735 1.00 0.00 +ATOM 390 O URA 112 7.694 8.958 5.610 1.00 0.00 +ATOM 391 N URA 112 8.939 9.007 3.651 1.00 0.00 +ATOM 392 N1 URA 112 8.006 6.970 4.512 1.00 0.00 +ATOM 393 H URA 112 8.737 10.013 3.504 1.00 0.00 +ATOM 394 H1 URA 112 9.508 8.434 3.008 1.00 0.00 +ATOM 395 H2 URA 112 8.626 6.465 3.914 1.00 0.00 +ATOM 396 H3 URA 112 7.485 6.424 5.180 1.00 0.00 +ATOM 397 C URA 113 14.260 12.783 6.813 1.00 0.00 +ATOM 398 O URA 113 14.891 11.945 7.501 1.00 0.00 +ATOM 399 N URA 113 14.967 13.693 6.154 1.00 0.00 +ATOM 400 N1 URA 113 13.303 13.433 7.560 1.00 0.00 +ATOM 401 H URA 113 15.718 13.419 5.537 1.00 0.00 +ATOM 402 H1 URA 113 14.870 14.663 6.360 1.00 0.00 +ATOM 403 H2 URA 113 12.943 14.344 7.211 1.00 0.00 +ATOM 404 H3 URA 113 12.833 13.005 8.326 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 3.50000 step= 7000 +REMARK THIS IS A SIMULATION BOX +CRYST1 16.065 16.065 16.065 90.00 90.00 90.00 P 1 1 +MODEL 15 +ATOM 1 O SLV 1 2.939 14.335 9.903 1.00 0.00 +ATOM 2 H SLV 1 1.967 14.548 9.694 1.00 0.00 +ATOM 3 H1 SLV 1 3.518 15.062 9.529 1.00 0.00 +ATOM 4 O SLV 2 11.867 12.265 15.943 1.00 0.00 +ATOM 5 H SLV 2 11.537 13.166 15.834 1.00 0.00 +ATOM 6 H1 SLV 2 11.782 12.116 0.842 1.00 0.00 +ATOM 7 O SLV 3 4.286 5.056 1.658 1.00 0.00 +ATOM 8 H SLV 3 3.805 5.661 1.026 1.00 0.00 +ATOM 9 H1 SLV 3 4.835 4.518 1.071 1.00 0.00 +ATOM 10 O SLV 4 14.370 12.242 14.521 1.00 0.00 +ATOM 11 H SLV 4 13.716 11.497 14.472 1.00 0.00 +ATOM 12 H1 SLV 4 14.805 12.191 15.401 1.00 0.00 +ATOM 13 O SLV 5 3.824 13.610 7.207 1.00 0.00 +ATOM 14 H SLV 5 4.104 13.768 8.155 1.00 0.00 +ATOM 15 H1 SLV 5 2.986 13.057 7.274 1.00 0.00 +ATOM 16 O SLV 6 0.588 4.224 10.120 1.00 0.00 +ATOM 17 H SLV 6 0.392 3.600 10.899 1.00 0.00 +ATOM 18 H1 SLV 6 15.749 4.456 9.815 1.00 0.00 +ATOM 19 O SLV 7 9.056 13.679 2.511 1.00 0.00 +ATOM 20 H SLV 7 9.423 12.916 3.003 1.00 0.00 +ATOM 21 H1 SLV 7 8.278 13.287 2.056 1.00 0.00 +ATOM 22 O SLV 8 12.954 6.685 4.241 1.00 0.00 +ATOM 23 H SLV 8 12.181 6.404 3.643 1.00 0.00 +ATOM 24 H1 SLV 8 13.358 5.858 4.574 1.00 0.00 +ATOM 25 O SLV 9 12.081 4.179 14.415 1.00 0.00 +ATOM 26 H SLV 9 12.404 3.645 13.609 1.00 0.00 +ATOM 27 H1 SLV 9 12.980 4.586 14.612 1.00 0.00 +ATOM 28 O SLV 10 0.707 0.945 4.348 1.00 0.00 +ATOM 29 H SLV 10 0.981 0.092 4.705 1.00 0.00 +ATOM 30 H1 SLV 10 15.805 0.892 4.159 1.00 0.00 +ATOM 31 O SLV 11 3.380 7.485 5.377 1.00 0.00 +ATOM 32 H SLV 11 3.906 8.160 4.924 1.00 0.00 +ATOM 33 H1 SLV 11 2.569 7.377 4.841 1.00 0.00 +ATOM 34 O SLV 12 11.404 1.586 3.764 1.00 0.00 +ATOM 35 H SLV 12 11.850 2.426 3.607 1.00 0.00 +ATOM 36 H1 SLV 12 11.532 1.078 2.912 1.00 0.00 +ATOM 37 O SLV 13 4.724 5.379 10.339 1.00 0.00 +ATOM 38 H SLV 13 4.771 6.380 10.291 1.00 0.00 +ATOM 39 H1 SLV 13 4.012 5.174 9.637 1.00 0.00 +ATOM 40 O SLV 14 10.467 6.080 2.499 1.00 0.00 +ATOM 41 H SLV 14 9.665 5.598 2.107 1.00 0.00 +ATOM 42 H1 SLV 14 11.060 6.015 1.679 1.00 0.00 +ATOM 43 O SLV 15 15.274 12.899 2.014 1.00 0.00 +ATOM 44 H SLV 15 14.724 12.117 2.270 1.00 0.00 +ATOM 45 H1 SLV 15 14.544 13.553 1.936 1.00 0.00 +ATOM 46 O SLV 16 6.522 2.553 15.461 1.00 0.00 +ATOM 47 H SLV 16 7.047 2.175 14.675 1.00 0.00 +ATOM 48 H1 SLV 16 5.630 2.764 15.068 1.00 0.00 +ATOM 49 O SLV 17 9.696 8.357 7.575 1.00 0.00 +ATOM 50 H SLV 17 9.473 9.133 8.109 1.00 0.00 +ATOM 51 H1 SLV 17 8.912 7.809 7.681 1.00 0.00 +ATOM 52 O SLV 18 4.871 7.851 2.710 1.00 0.00 +ATOM 53 H SLV 18 5.732 8.066 2.182 1.00 0.00 +ATOM 54 H1 SLV 18 4.737 6.861 2.784 1.00 0.00 +ATOM 55 O SLV 19 1.324 15.151 0.552 1.00 0.00 +ATOM 56 H SLV 19 2.017 14.473 0.881 1.00 0.00 +ATOM 57 H1 SLV 19 0.466 14.688 0.770 1.00 0.00 +ATOM 58 O SLV 20 6.959 8.644 11.784 1.00 0.00 +ATOM 59 H SLV 20 6.807 9.147 12.577 1.00 0.00 +ATOM 60 H1 SLV 20 6.071 8.337 11.513 1.00 0.00 +ATOM 61 O SLV 21 6.258 8.272 8.746 1.00 0.00 +ATOM 62 H SLV 21 6.562 7.772 7.956 1.00 0.00 +ATOM 63 H1 SLV 21 5.402 8.634 8.380 1.00 0.00 +ATOM 64 O SLV 22 10.391 15.320 8.896 1.00 0.00 +ATOM 65 H SLV 22 9.523 15.339 8.448 1.00 0.00 +ATOM 66 H1 SLV 22 10.355 14.475 9.453 1.00 0.00 +ATOM 67 O SLV 23 5.802 3.562 8.340 1.00 0.00 +ATOM 68 H SLV 23 4.908 3.132 8.309 1.00 0.00 +ATOM 69 H1 SLV 23 5.799 4.133 9.147 1.00 0.00 +ATOM 70 O SLV 24 3.312 13.163 1.691 1.00 0.00 +ATOM 71 H SLV 24 4.174 13.674 1.523 1.00 0.00 +ATOM 72 H1 SLV 24 3.724 12.657 2.432 1.00 0.00 +ATOM 73 O SLV 25 15.816 4.580 4.040 1.00 0.00 +ATOM 74 H SLV 25 0.705 4.486 3.751 1.00 0.00 +ATOM 75 H1 SLV 25 15.932 4.455 5.052 1.00 0.00 +ATOM 76 O SLV 26 7.034 2.167 5.694 1.00 0.00 +ATOM 77 H SLV 26 6.369 2.856 5.724 1.00 0.00 +ATOM 78 H1 SLV 26 6.671 1.643 4.980 1.00 0.00 +ATOM 79 O SLV 27 6.132 2.001 10.976 1.00 0.00 +ATOM 80 H SLV 27 6.131 2.183 10.033 1.00 0.00 +ATOM 81 H1 SLV 27 5.257 2.155 11.279 1.00 0.00 +ATOM 82 O SLV 28 13.785 3.161 6.900 1.00 0.00 +ATOM 83 H SLV 28 13.125 3.145 6.151 1.00 0.00 +ATOM 84 H1 SLV 28 13.915 2.187 6.990 1.00 0.00 +ATOM 85 O SLV 29 2.652 16.030 7.266 1.00 0.00 +ATOM 86 H SLV 29 2.668 16.003 6.309 1.00 0.00 +ATOM 87 H1 SLV 29 2.964 15.087 7.384 1.00 0.00 +ATOM 88 O SLV 30 15.294 0.423 13.246 1.00 0.00 +ATOM 89 H SLV 30 14.657 15.821 12.902 1.00 0.00 +ATOM 90 H1 SLV 30 15.032 0.663 14.189 1.00 0.00 +ATOM 91 O SLV 31 8.413 5.874 0.329 1.00 0.00 +ATOM 92 H SLV 31 7.630 6.455 0.508 1.00 0.00 +ATOM 93 H1 SLV 31 8.295 5.105 0.943 1.00 0.00 +ATOM 94 O SLV 32 2.572 3.109 5.984 1.00 0.00 +ATOM 95 H SLV 32 1.618 3.348 5.741 1.00 0.00 +ATOM 96 H1 SLV 32 2.838 2.354 5.390 1.00 0.00 +ATOM 97 O SLV 33 11.993 0.842 6.328 1.00 0.00 +ATOM 98 H SLV 33 11.742 1.129 5.426 1.00 0.00 +ATOM 99 H1 SLV 33 11.136 0.736 6.779 1.00 0.00 +ATOM 100 O SLV 34 6.432 15.311 11.522 1.00 0.00 +ATOM 101 H SLV 34 6.464 0.092 10.980 1.00 0.00 +ATOM 102 H1 SLV 34 5.875 14.751 10.937 1.00 0.00 +ATOM 103 O SLV 35 7.729 4.045 2.557 1.00 0.00 +ATOM 104 H SLV 35 8.337 3.682 3.194 1.00 0.00 +ATOM 105 H1 SLV 35 7.116 4.583 3.024 1.00 0.00 +ATOM 106 O SLV 36 10.935 14.349 12.082 1.00 0.00 +ATOM 107 H SLV 36 11.134 13.411 12.453 1.00 0.00 +ATOM 108 H1 SLV 36 10.006 14.531 12.399 1.00 0.00 +ATOM 109 O SLV 37 5.184 15.848 8.869 1.00 0.00 +ATOM 110 H SLV 37 5.943 15.694 8.241 1.00 0.00 +ATOM 111 H1 SLV 37 4.822 0.679 8.669 1.00 0.00 +ATOM 112 O SLV 38 6.378 6.371 14.062 1.00 0.00 +ATOM 113 H SLV 38 5.725 5.761 13.682 1.00 0.00 +ATOM 114 H1 SLV 38 7.049 5.762 14.456 1.00 0.00 +ATOM 115 O SLV 39 8.770 1.220 3.053 1.00 0.00 +ATOM 116 H SLV 39 8.333 0.411 3.466 1.00 0.00 +ATOM 117 H1 SLV 39 9.494 1.449 3.754 1.00 0.00 +ATOM 118 O SLV 40 0.346 10.473 3.797 1.00 0.00 +ATOM 119 H SLV 40 0.659 9.528 3.938 1.00 0.00 +ATOM 120 H1 SLV 40 0.908 10.711 3.047 1.00 0.00 +ATOM 121 O SLV 41 15.972 15.008 10.038 1.00 0.00 +ATOM 122 H SLV 41 15.371 15.595 10.414 1.00 0.00 +ATOM 123 H1 SLV 41 15.503 14.735 9.252 1.00 0.00 +ATOM 124 O SLV 42 9.011 1.690 0.395 1.00 0.00 +ATOM 125 H SLV 42 8.894 1.463 1.329 1.00 0.00 +ATOM 126 H1 SLV 42 8.269 2.299 0.133 1.00 0.00 +ATOM 127 O SLV 43 13.144 10.200 8.371 1.00 0.00 +ATOM 128 H SLV 43 13.047 9.344 7.979 1.00 0.00 +ATOM 129 H1 SLV 43 13.812 10.661 7.813 1.00 0.00 +ATOM 130 O SLV 44 12.620 0.053 1.699 1.00 0.00 +ATOM 131 H SLV 44 12.245 0.121 0.764 1.00 0.00 +ATOM 132 H1 SLV 44 12.501 15.198 1.946 1.00 0.00 +ATOM 133 O SLV 45 13.029 2.440 12.482 1.00 0.00 +ATOM 134 H SLV 45 13.461 1.638 12.816 1.00 0.00 +ATOM 135 H1 SLV 45 13.570 2.669 11.668 1.00 0.00 +ATOM 136 O SLV 46 4.130 14.412 12.688 1.00 0.00 +ATOM 137 H SLV 46 3.816 14.531 11.778 1.00 0.00 +ATOM 138 H1 SLV 46 5.001 14.777 12.686 1.00 0.00 +ATOM 139 O SLV 47 9.396 7.650 12.738 1.00 0.00 +ATOM 140 H SLV 47 9.016 6.936 13.305 1.00 0.00 +ATOM 141 H1 SLV 47 8.628 8.019 12.296 1.00 0.00 +ATOM 142 O SLV 48 9.386 4.979 13.976 1.00 0.00 +ATOM 143 H SLV 48 9.210 5.428 14.847 1.00 0.00 +ATOM 144 H1 SLV 48 10.165 4.400 14.167 1.00 0.00 +ATOM 145 O SLV 49 3.698 10.205 14.816 1.00 0.00 +ATOM 146 H SLV 49 3.232 9.664 15.538 1.00 0.00 +ATOM 147 H1 SLV 49 3.286 11.104 14.861 1.00 0.00 +ATOM 148 O SLV 50 0.419 1.326 7.726 1.00 0.00 +ATOM 149 H SLV 50 1.196 0.687 7.649 1.00 0.00 +ATOM 150 H1 SLV 50 0.416 1.897 6.922 1.00 0.00 +ATOM 151 O SLV 51 2.110 6.669 9.073 1.00 0.00 +ATOM 152 H SLV 51 1.518 7.428 9.116 1.00 0.00 +ATOM 153 H1 SLV 51 1.806 6.007 9.717 1.00 0.00 +ATOM 154 O SLV 52 9.857 12.175 9.745 1.00 0.00 +ATOM 155 H SLV 52 9.465 11.420 9.369 1.00 0.00 +ATOM 156 H1 SLV 52 9.644 11.926 10.619 1.00 0.00 +ATOM 157 O SLV 53 13.780 14.374 12.692 1.00 0.00 +ATOM 158 H SLV 53 14.297 13.935 13.460 1.00 0.00 +ATOM 159 H1 SLV 53 13.029 13.801 12.565 1.00 0.00 +ATOM 160 O SLV 54 12.041 7.217 13.649 1.00 0.00 +ATOM 161 H SLV 54 11.197 7.499 13.202 1.00 0.00 +ATOM 162 H1 SLV 54 12.143 6.238 13.491 1.00 0.00 +ATOM 163 O SLV 55 6.488 11.016 1.929 1.00 0.00 +ATOM 164 H SLV 55 5.746 11.148 2.584 1.00 0.00 +ATOM 165 H1 SLV 55 6.248 11.585 1.157 1.00 0.00 +ATOM 166 O SLV 56 4.630 14.395 4.747 1.00 0.00 +ATOM 167 H SLV 56 3.989 15.048 4.475 1.00 0.00 +ATOM 168 H1 SLV 56 4.408 14.080 5.676 1.00 0.00 +ATOM 169 O SLV 57 12.838 3.855 3.850 1.00 0.00 +ATOM 170 H SLV 57 12.155 3.991 3.174 1.00 0.00 +ATOM 171 H1 SLV 57 13.663 4.228 3.457 1.00 0.00 +ATOM 172 O SLV 58 3.297 1.678 11.287 1.00 0.00 +ATOM 173 H SLV 58 2.439 1.815 11.749 1.00 0.00 +ATOM 174 H1 SLV 58 3.126 2.196 10.451 1.00 0.00 +ATOM 175 O SLV 59 7.516 5.691 7.155 1.00 0.00 +ATOM 176 H SLV 59 8.205 5.040 7.489 1.00 0.00 +ATOM 177 H1 SLV 59 6.804 5.126 6.919 1.00 0.00 +ATOM 178 O SLV 60 4.161 8.045 11.161 1.00 0.00 +ATOM 179 H SLV 60 4.352 8.675 10.437 1.00 0.00 +ATOM 180 H1 SLV 60 3.262 8.370 11.376 1.00 0.00 +ATOM 181 O SLV 61 10.442 5.073 6.958 1.00 0.00 +ATOM 182 H SLV 61 11.302 5.434 7.225 1.00 0.00 +ATOM 183 H1 SLV 61 10.027 5.737 6.349 1.00 0.00 +ATOM 184 O SLV 62 0.675 7.558 3.402 1.00 0.00 +ATOM 185 H SLV 62 0.961 6.696 2.974 1.00 0.00 +ATOM 186 H1 SLV 62 15.889 7.435 3.857 1.00 0.00 +ATOM 187 O SLV 63 2.695 3.121 8.904 1.00 0.00 +ATOM 188 H SLV 63 1.823 3.378 9.300 1.00 0.00 +ATOM 189 H1 SLV 63 2.545 2.856 7.961 1.00 0.00 +ATOM 190 O SLV 64 6.714 8.269 0.685 1.00 0.00 +ATOM 191 H SLV 64 6.513 8.593 15.803 1.00 0.00 +ATOM 192 H1 SLV 64 7.238 9.023 1.057 1.00 0.00 +ATOM 193 O SLV 65 1.650 14.325 4.544 1.00 0.00 +ATOM 194 H SLV 65 1.600 14.019 3.623 1.00 0.00 +ATOM 195 H1 SLV 65 1.411 13.516 5.035 1.00 0.00 +ATOM 196 O SLV 66 10.874 15.634 15.344 1.00 0.00 +ATOM 197 H SLV 66 10.590 15.550 14.431 1.00 0.00 +ATOM 198 H1 SLV 66 10.211 0.153 15.765 1.00 0.00 +ATOM 199 O SLV 67 8.636 15.266 13.148 1.00 0.00 +ATOM 200 H SLV 67 7.789 15.315 12.572 1.00 0.00 +ATOM 201 H1 SLV 67 8.971 0.152 13.180 1.00 0.00 +ATOM 202 O SLV 68 0.555 2.723 12.260 1.00 0.00 +ATOM 203 H SLV 68 0.515 3.116 13.138 1.00 0.00 +ATOM 204 H1 SLV 68 16.040 1.895 12.447 1.00 0.00 +ATOM 205 O SLV 69 3.516 9.366 7.677 1.00 0.00 +ATOM 206 H SLV 69 2.645 9.783 7.641 1.00 0.00 +ATOM 207 H1 SLV 69 3.383 8.499 7.272 1.00 0.00 +ATOM 208 O SLV 70 3.755 3.320 15.163 1.00 0.00 +ATOM 209 H SLV 70 3.313 2.468 15.080 1.00 0.00 +ATOM 210 H1 SLV 70 3.444 3.754 14.391 1.00 0.00 +ATOM 211 O SLV 71 3.021 10.097 2.528 1.00 0.00 +ATOM 212 H SLV 71 3.551 9.270 2.707 1.00 0.00 +ATOM 213 H1 SLV 71 3.473 10.711 3.158 1.00 0.00 +ATOM 214 O SLV 72 12.062 13.734 2.744 1.00 0.00 +ATOM 215 H SLV 72 12.084 12.747 3.025 1.00 0.00 +ATOM 216 H1 SLV 72 11.102 14.005 2.876 1.00 0.00 +ATOM 217 O SLV 73 11.323 3.419 1.426 1.00 0.00 +ATOM 218 H SLV 73 12.022 3.584 0.709 1.00 0.00 +ATOM 219 H1 SLV 73 10.569 3.016 0.953 1.00 0.00 +ATOM 220 O SLV 74 0.706 14.208 12.820 1.00 0.00 +ATOM 221 H SLV 74 0.695 14.091 11.822 1.00 0.00 +ATOM 222 H1 SLV 74 0.258 15.102 12.897 1.00 0.00 +ATOM 223 O SLV 75 10.490 1.354 12.650 1.00 0.00 +ATOM 224 H SLV 75 10.459 1.713 11.773 1.00 0.00 +ATOM 225 H1 SLV 75 11.408 1.511 12.867 1.00 0.00 +ATOM 226 O SLV 76 13.130 15.667 10.289 1.00 0.00 +ATOM 227 H SLV 76 13.022 15.212 11.123 1.00 0.00 +ATOM 228 H1 SLV 76 12.226 0.010 10.162 1.00 0.00 +ATOM 229 O SLV 77 14.949 1.556 10.209 1.00 0.00 +ATOM 230 H SLV 77 14.173 0.958 9.949 1.00 0.00 +ATOM 231 H1 SLV 77 15.495 1.504 9.368 1.00 0.00 +ATOM 232 O SLV 78 8.934 13.113 14.638 1.00 0.00 +ATOM 233 H SLV 78 8.881 13.989 14.202 1.00 0.00 +ATOM 234 H1 SLV 78 9.376 12.558 13.916 1.00 0.00 +ATOM 235 O SLV 79 14.021 0.487 4.419 1.00 0.00 +ATOM 236 H SLV 79 13.415 0.538 3.669 1.00 0.00 +ATOM 237 H1 SLV 79 13.461 0.220 5.200 1.00 0.00 +ATOM 238 O SLV 80 5.097 4.516 5.364 1.00 0.00 +ATOM 239 H SLV 80 4.441 4.082 6.042 1.00 0.00 +ATOM 240 H1 SLV 80 4.719 5.396 5.191 1.00 0.00 +ATOM 241 O SLV 81 1.256 10.774 0.180 1.00 0.00 +ATOM 242 H SLV 81 1.362 11.543 15.638 1.00 0.00 +ATOM 243 H1 SLV 81 1.966 11.047 0.873 1.00 0.00 +ATOM 244 O SLV 82 2.683 8.146 13.375 1.00 0.00 +ATOM 245 H SLV 82 1.837 8.213 12.848 1.00 0.00 +ATOM 246 H1 SLV 82 3.017 8.990 13.740 1.00 0.00 +ATOM 247 O SLV 83 1.959 6.854 0.155 1.00 0.00 +ATOM 248 H SLV 83 1.567 7.709 0.427 1.00 0.00 +ATOM 249 H1 SLV 83 2.410 7.025 15.390 1.00 0.00 +ATOM 250 O SLV 84 9.829 2.271 9.066 1.00 0.00 +ATOM 251 H SLV 84 9.348 2.561 8.284 1.00 0.00 +ATOM 252 H1 SLV 84 10.081 1.323 8.847 1.00 0.00 +ATOM 253 O SLV 85 8.464 9.797 9.548 1.00 0.00 +ATOM 254 H SLV 85 7.724 9.393 9.062 1.00 0.00 +ATOM 255 H1 SLV 85 8.349 9.461 10.495 1.00 0.00 +ATOM 256 O SLV 86 16.017 4.603 6.873 1.00 0.00 +ATOM 257 H SLV 86 0.269 4.766 7.813 1.00 0.00 +ATOM 258 H1 SLV 86 15.153 4.137 6.952 1.00 0.00 +ATOM 259 O SLV 87 3.791 5.561 12.923 1.00 0.00 +ATOM 260 H SLV 87 3.440 6.459 13.103 1.00 0.00 +ATOM 261 H1 SLV 87 4.165 5.661 12.043 1.00 0.00 +ATOM 262 O SLV 88 1.020 12.302 6.377 1.00 0.00 +ATOM 263 H SLV 88 0.149 12.709 6.494 1.00 0.00 +ATOM 264 H1 SLV 88 0.793 11.325 6.154 1.00 0.00 +ATOM 265 O SLV 89 2.311 0.906 14.949 1.00 0.00 +ATOM 266 H SLV 89 2.423 0.339 14.156 1.00 0.00 +ATOM 267 H1 SLV 89 1.792 0.456 15.655 1.00 0.00 +ATOM 268 O SLV 90 6.987 15.439 3.699 1.00 0.00 +ATOM 269 H SLV 90 6.961 15.167 2.729 1.00 0.00 +ATOM 270 H1 SLV 90 6.068 15.204 3.998 1.00 0.00 +ATOM 271 O SLV 91 12.241 7.319 7.623 1.00 0.00 +ATOM 272 H SLV 91 12.175 6.792 8.436 1.00 0.00 +ATOM 273 H1 SLV 91 11.407 7.863 7.610 1.00 0.00 +ATOM 274 O SLV 92 2.439 4.934 3.575 1.00 0.00 +ATOM 275 H SLV 92 2.905 4.576 4.359 1.00 0.00 +ATOM 276 H1 SLV 92 3.019 4.712 2.839 1.00 0.00 +ATOM 277 O SLV 93 7.798 1.884 13.060 1.00 0.00 +ATOM 278 H SLV 93 7.305 1.960 12.189 1.00 0.00 +ATOM 279 H1 SLV 93 8.753 2.012 12.829 1.00 0.00 +ATOM 280 O SLV 94 9.412 9.847 0.480 1.00 0.00 +ATOM 281 H SLV 94 9.802 9.432 15.723 1.00 0.00 +ATOM 282 H1 SLV 94 9.016 10.694 0.253 1.00 0.00 +ATOM 283 O SLV 95 4.658 11.960 3.820 1.00 0.00 +ATOM 284 H SLV 95 4.630 12.866 4.209 1.00 0.00 +ATOM 285 H1 SLV 95 5.042 11.566 4.596 1.00 0.00 +ATOM 286 O SLV 96 6.312 9.200 14.313 1.00 0.00 +ATOM 287 H SLV 96 6.139 8.259 13.989 1.00 0.00 +ATOM 288 H1 SLV 96 5.435 9.585 14.455 1.00 0.00 +ATOM 289 O SLV 97 9.265 0.860 6.661 1.00 0.00 +ATOM 290 H SLV 97 8.460 1.305 6.240 1.00 0.00 +ATOM 291 H1 SLV 97 8.845 0.280 7.350 1.00 0.00 +ATOM 292 O SLV 98 12.852 6.211 0.757 1.00 0.00 +ATOM 293 H SLV 98 12.447 6.254 15.916 1.00 0.00 +ATOM 294 H1 SLV 98 13.787 6.252 0.656 1.00 0.00 +ATOM 295 O SLV 99 5.510 10.932 6.348 1.00 0.00 +ATOM 296 H SLV 99 6.337 10.345 6.215 1.00 0.00 +ATOM 297 H1 SLV 99 4.858 10.353 6.843 1.00 0.00 +ATOM 298 O SLV 100 2.585 12.850 14.415 1.00 0.00 +ATOM 299 H SLV 100 1.734 13.321 14.173 1.00 0.00 +ATOM 300 H1 SLV 100 3.217 13.299 13.771 1.00 0.00 +ATOM 301 C URA 101 11.221 10.617 12.945 1.00 0.00 +ATOM 302 O URA 101 10.603 11.655 12.826 1.00 0.00 +ATOM 303 N URA 101 11.942 10.058 11.884 1.00 0.00 +ATOM 304 N1 URA 101 11.379 10.137 14.206 1.00 0.00 +ATOM 305 H URA 101 12.603 9.293 12.113 1.00 0.00 +ATOM 306 H1 URA 101 12.181 10.577 11.112 1.00 0.00 +ATOM 307 H2 URA 101 11.140 10.701 15.023 1.00 0.00 +ATOM 308 H3 URA 101 11.691 9.171 14.320 1.00 0.00 +ATOM 309 C URA 102 3.913 1.903 3.070 1.00 0.00 +ATOM 310 O URA 102 3.772 1.535 4.239 1.00 0.00 +ATOM 311 N URA 102 2.821 1.753 2.169 1.00 0.00 +ATOM 312 N1 URA 102 5.140 1.982 2.465 1.00 0.00 +ATOM 313 H URA 102 1.903 1.562 2.533 1.00 0.00 +ATOM 314 H1 URA 102 2.965 1.808 1.175 1.00 0.00 +ATOM 315 H2 URA 102 5.901 2.205 3.084 1.00 0.00 +ATOM 316 H3 URA 102 5.201 2.137 1.464 1.00 0.00 +ATOM 317 C URA 103 15.408 2.335 0.635 1.00 0.00 +ATOM 318 O URA 103 15.050 2.043 15.578 1.00 0.00 +ATOM 319 N URA 103 14.892 3.510 1.236 1.00 0.00 +ATOM 320 N1 URA 103 15.837 1.399 1.543 1.00 0.00 +ATOM 321 H URA 103 15.357 3.753 2.079 1.00 0.00 +ATOM 322 H1 URA 103 14.524 4.215 0.593 1.00 0.00 +ATOM 323 H2 URA 103 15.380 1.278 2.410 1.00 0.00 +ATOM 324 H3 URA 103 0.311 0.578 1.224 1.00 0.00 +ATOM 325 C URA 104 10.597 11.632 5.642 1.00 0.00 +ATOM 326 O URA 104 10.198 11.967 4.513 1.00 0.00 +ATOM 327 N URA 104 11.042 10.385 5.904 1.00 0.00 +ATOM 328 N1 URA 104 10.613 12.440 6.752 1.00 0.00 +ATOM 329 H URA 104 11.203 10.085 6.827 1.00 0.00 +ATOM 330 H1 URA 104 10.869 9.717 5.153 1.00 0.00 +ATOM 331 H2 URA 104 10.395 13.449 6.643 1.00 0.00 +ATOM 332 H3 URA 104 11.068 12.126 7.561 1.00 0.00 +ATOM 333 C URA 105 12.623 5.276 10.111 1.00 0.00 +ATOM 334 O URA 105 13.692 5.695 9.734 1.00 0.00 +ATOM 335 N URA 105 12.159 4.156 9.527 1.00 0.00 +ATOM 336 N1 URA 105 11.673 6.236 10.523 1.00 0.00 +ATOM 337 H URA 105 11.247 3.796 9.746 1.00 0.00 +ATOM 338 H1 URA 105 12.702 3.823 8.728 1.00 0.00 +ATOM 339 H2 URA 105 11.993 7.189 10.575 1.00 0.00 +ATOM 340 H3 URA 105 10.870 5.911 11.067 1.00 0.00 +ATOM 341 C URA 106 15.596 8.495 6.937 1.00 0.00 +ATOM 342 O URA 106 0.203 9.500 7.065 1.00 0.00 +ATOM 343 N URA 106 14.546 8.587 6.098 1.00 0.00 +ATOM 344 N1 URA 106 15.268 7.739 8.081 1.00 0.00 +ATOM 345 H URA 106 13.656 8.155 6.325 1.00 0.00 +ATOM 346 H1 URA 106 14.641 9.289 5.384 1.00 0.00 +ATOM 347 H2 URA 106 15.343 8.263 8.932 1.00 0.00 +ATOM 348 H3 URA 106 14.449 7.140 7.940 1.00 0.00 +ATOM 349 C URA 107 7.762 13.979 7.327 1.00 0.00 +ATOM 350 O URA 107 7.701 15.077 7.855 1.00 0.00 +ATOM 351 N URA 107 7.890 13.808 5.989 1.00 0.00 +ATOM 352 N1 URA 107 7.755 12.821 8.089 1.00 0.00 +ATOM 353 H URA 107 7.760 14.613 5.411 1.00 0.00 +ATOM 354 H1 URA 107 8.151 12.889 5.639 1.00 0.00 +ATOM 355 H2 URA 107 7.746 11.942 7.618 1.00 0.00 +ATOM 356 H3 URA 107 7.813 12.856 9.112 1.00 0.00 +ATOM 357 C URA 108 5.982 15.056 0.641 1.00 0.00 +ATOM 358 O URA 108 5.909 14.137 1.441 1.00 0.00 +ATOM 359 N URA 108 4.804 15.623 0.183 1.00 0.00 +ATOM 360 N1 URA 108 6.999 15.165 15.818 1.00 0.00 +ATOM 361 H URA 108 4.080 15.754 0.883 1.00 0.00 +ATOM 362 H1 URA 108 4.673 16.034 15.347 1.00 0.00 +ATOM 363 H2 URA 108 7.075 15.992 15.221 1.00 0.00 +ATOM 364 H3 URA 108 7.833 14.584 15.852 1.00 0.00 +ATOM 365 C URA 109 12.549 9.815 2.534 1.00 0.00 +ATOM 366 O URA 109 12.594 10.960 2.960 1.00 0.00 +ATOM 367 N URA 109 13.745 9.059 2.793 1.00 0.00 +ATOM 368 N1 URA 109 11.345 9.156 2.661 1.00 0.00 +ATOM 369 H URA 109 13.655 8.053 2.984 1.00 0.00 +ATOM 370 H1 URA 109 14.662 9.456 2.963 1.00 0.00 +ATOM 371 H2 URA 109 10.534 9.678 2.341 1.00 0.00 +ATOM 372 H3 URA 109 11.342 8.138 2.762 1.00 0.00 +ATOM 373 C URA 110 15.408 5.510 13.827 1.00 0.00 +ATOM 374 O URA 110 14.546 5.283 14.650 1.00 0.00 +ATOM 375 N URA 110 15.102 6.144 12.646 1.00 0.00 +ATOM 376 N1 URA 110 0.693 5.127 13.965 1.00 0.00 +ATOM 377 H URA 110 14.175 6.414 12.389 1.00 0.00 +ATOM 378 H1 URA 110 15.740 6.112 11.837 1.00 0.00 +ATOM 379 H2 URA 110 1.002 4.607 14.775 1.00 0.00 +ATOM 380 H3 URA 110 1.414 5.503 13.338 1.00 0.00 +ATOM 381 C URA 111 0.299 10.123 11.075 1.00 0.00 +ATOM 382 O URA 111 0.670 8.958 10.911 1.00 0.00 +ATOM 383 N URA 111 1.157 10.908 11.859 1.00 0.00 +ATOM 384 N1 URA 111 15.668 10.825 10.138 1.00 0.00 +ATOM 385 H URA 111 0.731 11.647 12.377 1.00 0.00 +ATOM 386 H1 URA 111 2.059 10.444 12.103 1.00 0.00 +ATOM 387 H2 URA 111 14.999 10.400 9.485 1.00 0.00 +ATOM 388 H3 URA 111 15.731 11.812 10.317 1.00 0.00 +ATOM 389 C URA 112 7.824 8.539 4.621 1.00 0.00 +ATOM 390 O URA 112 7.014 9.011 5.381 1.00 0.00 +ATOM 391 N URA 112 8.219 9.247 3.572 1.00 0.00 +ATOM 392 N1 URA 112 8.257 7.192 4.712 1.00 0.00 +ATOM 393 H URA 112 7.704 10.045 3.281 1.00 0.00 +ATOM 394 H1 URA 112 9.019 8.987 3.038 1.00 0.00 +ATOM 395 H2 URA 112 8.867 6.822 3.971 1.00 0.00 +ATOM 396 H3 URA 112 7.714 6.561 5.292 1.00 0.00 +ATOM 397 C URA 113 13.713 13.200 6.807 1.00 0.00 +ATOM 398 O URA 113 14.470 12.568 7.439 1.00 0.00 +ATOM 399 N URA 113 13.908 13.234 5.398 1.00 0.00 +ATOM 400 N1 URA 113 13.051 14.276 7.397 1.00 0.00 +ATOM 401 H URA 113 14.380 12.388 5.089 1.00 0.00 +ATOM 402 H1 URA 113 13.462 13.899 4.773 1.00 0.00 +ATOM 403 H2 URA 113 12.664 14.950 6.783 1.00 0.00 +ATOM 404 H3 URA 113 13.149 14.457 8.394 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 3.75000 step= 7500 +REMARK THIS IS A SIMULATION BOX +CRYST1 16.065 16.065 16.065 90.00 90.00 90.00 P 1 1 +MODEL 16 +ATOM 1 O SLV 1 3.018 14.068 9.949 1.00 0.00 +ATOM 2 H SLV 1 2.189 14.645 9.901 1.00 0.00 +ATOM 3 H1 SLV 1 2.693 13.409 9.313 1.00 0.00 +ATOM 4 O SLV 2 12.306 13.308 0.109 1.00 0.00 +ATOM 5 H SLV 2 11.851 14.182 0.048 1.00 0.00 +ATOM 6 H1 SLV 2 11.545 12.663 0.246 1.00 0.00 +ATOM 7 O SLV 3 3.582 5.482 1.070 1.00 0.00 +ATOM 8 H SLV 3 3.030 6.257 0.795 1.00 0.00 +ATOM 9 H1 SLV 3 3.297 4.789 0.425 1.00 0.00 +ATOM 10 O SLV 4 14.271 11.762 14.735 1.00 0.00 +ATOM 11 H SLV 4 13.679 12.112 15.472 1.00 0.00 +ATOM 12 H1 SLV 4 14.424 10.863 15.070 1.00 0.00 +ATOM 13 O SLV 5 3.703 12.704 7.339 1.00 0.00 +ATOM 14 H SLV 5 4.304 12.092 6.888 1.00 0.00 +ATOM 15 H1 SLV 5 2.924 12.162 7.458 1.00 0.00 +ATOM 16 O SLV 6 15.788 5.238 9.850 1.00 0.00 +ATOM 17 H SLV 6 15.294 4.454 9.528 1.00 0.00 +ATOM 18 H1 SLV 6 15.101 5.826 10.240 1.00 0.00 +ATOM 19 O SLV 7 10.006 11.804 2.379 1.00 0.00 +ATOM 20 H SLV 7 9.855 11.861 3.343 1.00 0.00 +ATOM 21 H1 SLV 7 9.153 11.620 1.960 1.00 0.00 +ATOM 22 O SLV 8 12.762 6.397 4.769 1.00 0.00 +ATOM 23 H SLV 8 11.952 6.594 4.256 1.00 0.00 +ATOM 24 H1 SLV 8 12.901 5.509 4.434 1.00 0.00 +ATOM 25 O SLV 9 12.261 3.771 14.147 1.00 0.00 +ATOM 26 H SLV 9 11.455 3.625 13.539 1.00 0.00 +ATOM 27 H1 SLV 9 12.981 3.235 13.697 1.00 0.00 +ATOM 28 O SLV 10 1.095 1.703 4.944 1.00 0.00 +ATOM 29 H SLV 10 1.788 1.466 5.585 1.00 0.00 +ATOM 30 H1 SLV 10 0.739 0.786 4.763 1.00 0.00 +ATOM 31 O SLV 11 3.786 7.312 5.537 1.00 0.00 +ATOM 32 H SLV 11 4.216 7.233 4.636 1.00 0.00 +ATOM 33 H1 SLV 11 2.844 7.085 5.361 1.00 0.00 +ATOM 34 O SLV 12 10.910 1.361 2.323 1.00 0.00 +ATOM 35 H SLV 12 10.973 2.059 1.628 1.00 0.00 +ATOM 36 H1 SLV 12 11.671 0.729 2.078 1.00 0.00 +ATOM 37 O SLV 13 5.014 6.292 9.511 1.00 0.00 +ATOM 38 H SLV 13 5.808 6.837 9.332 1.00 0.00 +ATOM 39 H1 SLV 13 4.303 6.966 9.568 1.00 0.00 +ATOM 40 O SLV 14 10.927 6.499 2.417 1.00 0.00 +ATOM 41 H SLV 14 10.318 5.813 2.031 1.00 0.00 +ATOM 42 H1 SLV 14 11.497 6.945 1.733 1.00 0.00 +ATOM 43 O SLV 15 15.003 13.127 1.461 1.00 0.00 +ATOM 44 H SLV 15 15.620 12.754 0.779 1.00 0.00 +ATOM 45 H1 SLV 15 14.208 12.511 1.590 1.00 0.00 +ATOM 46 O SLV 16 5.677 2.258 15.754 1.00 0.00 +ATOM 47 H SLV 16 5.604 1.828 14.927 1.00 0.00 +ATOM 48 H1 SLV 16 4.941 2.921 15.838 1.00 0.00 +ATOM 49 O SLV 17 9.855 8.142 7.400 1.00 0.00 +ATOM 50 H SLV 17 9.396 8.949 7.794 1.00 0.00 +ATOM 51 H1 SLV 17 10.170 8.471 6.528 1.00 0.00 +ATOM 52 O SLV 18 5.097 7.205 2.906 1.00 0.00 +ATOM 53 H SLV 18 5.875 7.387 2.296 1.00 0.00 +ATOM 54 H1 SLV 18 4.753 6.407 2.465 1.00 0.00 +ATOM 55 O SLV 19 0.511 15.331 16.052 1.00 0.00 +ATOM 56 H SLV 19 0.651 14.355 0.044 1.00 0.00 +ATOM 57 H1 SLV 19 15.876 15.522 0.598 1.00 0.00 +ATOM 58 O SLV 20 7.221 9.210 11.852 1.00 0.00 +ATOM 59 H SLV 20 7.341 9.239 12.835 1.00 0.00 +ATOM 60 H1 SLV 20 6.466 8.542 11.776 1.00 0.00 +ATOM 61 O SLV 21 6.526 8.272 8.449 1.00 0.00 +ATOM 62 H SLV 21 6.760 7.955 7.558 1.00 0.00 +ATOM 63 H1 SLV 21 5.587 8.720 8.278 1.00 0.00 +ATOM 64 O SLV 22 10.055 14.968 9.843 1.00 0.00 +ATOM 65 H SLV 22 9.159 14.805 9.689 1.00 0.00 +ATOM 66 H1 SLV 22 10.355 14.030 9.982 1.00 0.00 +ATOM 67 O SLV 23 5.108 3.789 8.311 1.00 0.00 +ATOM 68 H SLV 23 4.267 4.013 7.827 1.00 0.00 +ATOM 69 H1 SLV 23 5.265 4.585 8.866 1.00 0.00 +ATOM 70 O SLV 24 2.526 12.872 1.941 1.00 0.00 +ATOM 71 H SLV 24 2.828 12.206 2.626 1.00 0.00 +ATOM 72 H1 SLV 24 2.035 13.620 2.412 1.00 0.00 +ATOM 73 O SLV 25 15.707 4.810 3.783 1.00 0.00 +ATOM 74 H SLV 25 0.607 4.909 3.780 1.00 0.00 +ATOM 75 H1 SLV 25 15.445 4.433 4.683 1.00 0.00 +ATOM 76 O SLV 26 6.731 2.312 6.147 1.00 0.00 +ATOM 77 H SLV 26 6.500 2.816 6.999 1.00 0.00 +ATOM 78 H1 SLV 26 5.919 1.823 5.772 1.00 0.00 +ATOM 79 O SLV 27 5.715 1.888 10.536 1.00 0.00 +ATOM 80 H SLV 27 5.946 2.314 9.626 1.00 0.00 +ATOM 81 H1 SLV 27 4.703 1.877 10.619 1.00 0.00 +ATOM 82 O SLV 28 12.767 3.539 5.935 1.00 0.00 +ATOM 83 H SLV 28 12.988 3.745 4.969 1.00 0.00 +ATOM 84 H1 SLV 28 12.425 2.610 5.879 1.00 0.00 +ATOM 85 O SLV 29 2.414 0.840 7.757 1.00 0.00 +ATOM 86 H SLV 29 2.673 1.121 8.641 1.00 0.00 +ATOM 87 H1 SLV 29 3.134 0.209 7.485 1.00 0.00 +ATOM 88 O SLV 30 15.014 0.390 13.615 1.00 0.00 +ATOM 89 H SLV 30 14.931 15.637 14.151 1.00 0.00 +ATOM 90 H1 SLV 30 14.829 1.021 14.378 1.00 0.00 +ATOM 91 O SLV 31 8.662 5.401 1.261 1.00 0.00 +ATOM 92 H SLV 31 8.041 6.147 1.226 1.00 0.00 +ATOM 93 H1 SLV 31 8.311 4.931 2.100 1.00 0.00 +ATOM 94 O SLV 32 2.616 4.013 5.738 1.00 0.00 +ATOM 95 H SLV 32 2.102 3.226 5.383 1.00 0.00 +ATOM 96 H1 SLV 32 3.483 3.755 5.445 1.00 0.00 +ATOM 97 O SLV 33 11.747 1.246 5.253 1.00 0.00 +ATOM 98 H SLV 33 11.437 1.153 4.296 1.00 0.00 +ATOM 99 H1 SLV 33 11.007 0.854 5.754 1.00 0.00 +ATOM 100 O SLV 34 6.281 15.099 10.435 1.00 0.00 +ATOM 101 H SLV 34 6.209 0.039 10.358 1.00 0.00 +ATOM 102 H1 SLV 34 5.371 14.792 10.282 1.00 0.00 +ATOM 103 O SLV 35 7.501 4.470 3.638 1.00 0.00 +ATOM 104 H SLV 35 7.565 3.505 3.623 1.00 0.00 +ATOM 105 H1 SLV 35 6.815 4.689 4.330 1.00 0.00 +ATOM 106 O SLV 36 11.282 14.089 12.994 1.00 0.00 +ATOM 107 H SLV 36 11.008 13.124 12.956 1.00 0.00 +ATOM 108 H1 SLV 36 10.756 14.473 12.308 1.00 0.00 +ATOM 109 O SLV 37 4.872 15.597 7.404 1.00 0.00 +ATOM 110 H SLV 37 4.847 14.916 8.080 1.00 0.00 +ATOM 111 H1 SLV 37 5.827 15.662 7.188 1.00 0.00 +ATOM 112 O SLV 38 6.528 5.787 14.098 1.00 0.00 +ATOM 113 H SLV 38 5.851 5.219 13.697 1.00 0.00 +ATOM 114 H1 SLV 38 7.125 5.076 14.465 1.00 0.00 +ATOM 115 O SLV 39 8.380 1.861 3.508 1.00 0.00 +ATOM 116 H SLV 39 7.798 1.244 3.969 1.00 0.00 +ATOM 117 H1 SLV 39 9.297 1.470 3.537 1.00 0.00 +ATOM 118 O SLV 40 0.239 10.501 3.327 1.00 0.00 +ATOM 119 H SLV 40 0.515 9.640 3.807 1.00 0.00 +ATOM 120 H1 SLV 40 0.197 10.193 2.422 1.00 0.00 +ATOM 121 O SLV 41 0.749 15.593 10.062 1.00 0.00 +ATOM 122 H SLV 41 0.687 0.439 9.733 1.00 0.00 +ATOM 123 H1 SLV 41 15.881 15.246 9.873 1.00 0.00 +ATOM 124 O SLV 42 8.558 1.992 0.499 1.00 0.00 +ATOM 125 H SLV 42 8.960 2.356 1.281 1.00 0.00 +ATOM 126 H1 SLV 42 7.570 2.110 0.621 1.00 0.00 +ATOM 127 O SLV 43 13.151 10.369 8.869 1.00 0.00 +ATOM 128 H SLV 43 12.806 9.586 8.463 1.00 0.00 +ATOM 129 H1 SLV 43 14.005 10.470 8.401 1.00 0.00 +ATOM 130 O SLV 44 13.166 15.879 1.385 1.00 0.00 +ATOM 131 H SLV 44 12.460 15.970 0.627 1.00 0.00 +ATOM 132 H1 SLV 44 13.443 14.971 1.318 1.00 0.00 +ATOM 133 O SLV 45 13.495 2.235 12.319 1.00 0.00 +ATOM 134 H SLV 45 13.931 1.412 12.640 1.00 0.00 +ATOM 135 H1 SLV 45 13.718 2.260 11.352 1.00 0.00 +ATOM 136 O SLV 46 4.641 14.433 12.742 1.00 0.00 +ATOM 137 H SLV 46 4.207 14.013 11.937 1.00 0.00 +ATOM 138 H1 SLV 46 5.443 14.840 12.378 1.00 0.00 +ATOM 139 O SLV 47 8.921 6.958 12.958 1.00 0.00 +ATOM 140 H SLV 47 8.111 6.739 13.550 1.00 0.00 +ATOM 141 H1 SLV 47 8.528 7.535 12.270 1.00 0.00 +ATOM 142 O SLV 48 8.248 3.345 13.780 1.00 0.00 +ATOM 143 H SLV 48 8.501 2.890 14.611 1.00 0.00 +ATOM 144 H1 SLV 48 9.088 3.348 13.280 1.00 0.00 +ATOM 145 O SLV 49 4.413 9.768 14.719 1.00 0.00 +ATOM 146 H SLV 49 3.854 9.348 15.439 1.00 0.00 +ATOM 147 H1 SLV 49 4.084 10.685 14.588 1.00 0.00 +ATOM 148 O SLV 50 15.785 1.223 7.645 1.00 0.00 +ATOM 149 H SLV 50 0.637 0.808 7.516 1.00 0.00 +ATOM 150 H1 SLV 50 16.005 2.179 7.409 1.00 0.00 +ATOM 151 O SLV 51 2.447 7.316 10.092 1.00 0.00 +ATOM 152 H SLV 51 2.115 6.412 10.187 1.00 0.00 +ATOM 153 H1 SLV 51 1.769 7.815 10.577 1.00 0.00 +ATOM 154 O SLV 52 10.570 12.347 10.142 1.00 0.00 +ATOM 155 H SLV 52 10.095 11.594 9.642 1.00 0.00 +ATOM 156 H1 SLV 52 10.869 11.837 10.987 1.00 0.00 +ATOM 157 O SLV 53 14.122 13.424 12.381 1.00 0.00 +ATOM 158 H SLV 53 14.240 12.839 13.232 1.00 0.00 +ATOM 159 H1 SLV 53 13.162 13.625 12.478 1.00 0.00 +ATOM 160 O SLV 54 11.519 6.399 14.165 1.00 0.00 +ATOM 161 H SLV 54 10.619 6.667 13.947 1.00 0.00 +ATOM 162 H1 SLV 54 11.471 5.439 14.227 1.00 0.00 +ATOM 163 O SLV 55 6.822 11.682 1.740 1.00 0.00 +ATOM 164 H SLV 55 6.195 11.810 2.449 1.00 0.00 +ATOM 165 H1 SLV 55 6.862 12.593 1.392 1.00 0.00 +ATOM 166 O SLV 56 3.454 14.292 4.990 1.00 0.00 +ATOM 167 H SLV 56 3.809 15.173 5.195 1.00 0.00 +ATOM 168 H1 SLV 56 3.297 13.874 5.878 1.00 0.00 +ATOM 169 O SLV 57 13.164 3.855 3.348 1.00 0.00 +ATOM 170 H SLV 57 12.743 3.612 2.494 1.00 0.00 +ATOM 171 H1 SLV 57 13.973 4.397 3.102 1.00 0.00 +ATOM 172 O SLV 58 3.048 2.358 10.582 1.00 0.00 +ATOM 173 H SLV 58 2.570 2.581 11.415 1.00 0.00 +ATOM 174 H1 SLV 58 2.523 2.817 9.838 1.00 0.00 +ATOM 175 O SLV 59 7.775 5.467 7.434 1.00 0.00 +ATOM 176 H SLV 59 8.579 5.076 6.954 1.00 0.00 +ATOM 177 H1 SLV 59 8.083 5.541 8.304 1.00 0.00 +ATOM 178 O SLV 60 4.212 9.152 11.191 1.00 0.00 +ATOM 179 H SLV 60 3.606 8.590 10.645 1.00 0.00 +ATOM 180 H1 SLV 60 4.403 9.979 10.680 1.00 0.00 +ATOM 181 O SLV 61 10.054 4.806 6.106 1.00 0.00 +ATOM 182 H SLV 61 10.845 4.387 6.533 1.00 0.00 +ATOM 183 H1 SLV 61 10.018 4.357 5.219 1.00 0.00 +ATOM 184 O SLV 62 0.456 7.871 3.177 1.00 0.00 +ATOM 185 H SLV 62 1.225 7.826 2.513 1.00 0.00 +ATOM 186 H1 SLV 62 0.249 6.894 3.142 1.00 0.00 +ATOM 187 O SLV 63 1.946 3.661 8.482 1.00 0.00 +ATOM 188 H SLV 63 1.044 3.945 8.768 1.00 0.00 +ATOM 189 H1 SLV 63 1.929 3.950 7.540 1.00 0.00 +ATOM 190 O SLV 64 7.255 8.238 1.239 1.00 0.00 +ATOM 191 H SLV 64 7.074 8.331 0.283 1.00 0.00 +ATOM 192 H1 SLV 64 7.096 9.129 1.560 1.00 0.00 +ATOM 193 O SLV 65 0.553 12.931 4.260 1.00 0.00 +ATOM 194 H SLV 65 15.705 12.947 3.893 1.00 0.00 +ATOM 195 H1 SLV 65 0.739 11.958 4.107 1.00 0.00 +ATOM 196 O SLV 66 11.030 15.625 15.674 1.00 0.00 +ATOM 197 H SLV 66 10.915 15.170 14.796 1.00 0.00 +ATOM 198 H1 SLV 66 10.067 15.854 15.853 1.00 0.00 +ATOM 199 O SLV 67 8.213 14.848 12.595 1.00 0.00 +ATOM 200 H SLV 67 7.901 14.696 11.702 1.00 0.00 +ATOM 201 H1 SLV 67 7.591 15.590 12.818 1.00 0.00 +ATOM 202 O SLV 68 0.651 2.474 12.240 1.00 0.00 +ATOM 203 H SLV 68 15.903 2.986 12.380 1.00 0.00 +ATOM 204 H1 SLV 68 0.556 1.555 12.659 1.00 0.00 +ATOM 205 O SLV 69 3.955 8.667 8.051 1.00 0.00 +ATOM 206 H SLV 69 2.992 8.749 8.202 1.00 0.00 +ATOM 207 H1 SLV 69 3.947 8.155 7.185 1.00 0.00 +ATOM 208 O SLV 70 3.127 3.262 15.317 1.00 0.00 +ATOM 209 H SLV 70 3.010 2.251 15.041 1.00 0.00 +ATOM 210 H1 SLV 70 3.074 3.717 14.413 1.00 0.00 +ATOM 211 O SLV 71 3.836 9.807 2.793 1.00 0.00 +ATOM 212 H SLV 71 4.304 9.012 3.009 1.00 0.00 +ATOM 213 H1 SLV 71 4.481 10.547 2.649 1.00 0.00 +ATOM 214 O SLV 72 12.134 13.634 3.481 1.00 0.00 +ATOM 215 H SLV 72 12.780 12.920 3.210 1.00 0.00 +ATOM 216 H1 SLV 72 11.273 13.240 3.232 1.00 0.00 +ATOM 217 O SLV 73 11.605 3.316 0.692 1.00 0.00 +ATOM 218 H SLV 73 12.235 3.290 15.988 1.00 0.00 +ATOM 219 H1 SLV 73 11.071 4.051 0.469 1.00 0.00 +ATOM 220 O SLV 74 1.550 14.483 13.169 1.00 0.00 +ATOM 221 H SLV 74 1.236 14.414 12.226 1.00 0.00 +ATOM 222 H1 SLV 74 0.901 14.929 13.696 1.00 0.00 +ATOM 223 O SLV 75 10.511 3.321 12.176 1.00 0.00 +ATOM 224 H SLV 75 10.070 3.313 11.260 1.00 0.00 +ATOM 225 H1 SLV 75 11.470 3.078 11.982 1.00 0.00 +ATOM 226 O SLV 76 12.656 0.038 9.976 1.00 0.00 +ATOM 227 H SLV 76 12.923 15.270 10.357 1.00 0.00 +ATOM 228 H1 SLV 76 11.713 15.913 9.728 1.00 0.00 +ATOM 229 O SLV 77 14.202 2.507 9.347 1.00 0.00 +ATOM 230 H SLV 77 13.547 1.742 9.250 1.00 0.00 +ATOM 231 H1 SLV 77 14.795 2.191 8.660 1.00 0.00 +ATOM 232 O SLV 78 8.684 12.907 14.264 1.00 0.00 +ATOM 233 H SLV 78 8.769 12.093 13.731 1.00 0.00 +ATOM 234 H1 SLV 78 8.318 13.610 13.605 1.00 0.00 +ATOM 235 O SLV 79 14.839 15.620 3.728 1.00 0.00 +ATOM 236 H SLV 79 14.648 14.774 3.401 1.00 0.00 +ATOM 237 H1 SLV 79 14.108 0.198 3.598 1.00 0.00 +ATOM 238 O SLV 80 5.417 5.229 5.585 1.00 0.00 +ATOM 239 H SLV 80 4.838 5.840 6.148 1.00 0.00 +ATOM 240 H1 SLV 80 6.139 5.070 6.194 1.00 0.00 +ATOM 241 O SLV 81 0.821 11.777 0.093 1.00 0.00 +ATOM 242 H SLV 81 1.302 11.845 15.325 1.00 0.00 +ATOM 243 H1 SLV 81 1.395 12.131 0.822 1.00 0.00 +ATOM 244 O SLV 82 2.379 8.325 13.491 1.00 0.00 +ATOM 245 H SLV 82 1.777 8.775 12.778 1.00 0.00 +ATOM 246 H1 SLV 82 3.220 8.849 13.408 1.00 0.00 +ATOM 247 O SLV 83 2.467 8.068 0.728 1.00 0.00 +ATOM 248 H SLV 83 2.461 8.829 1.369 1.00 0.00 +ATOM 249 H1 SLV 83 1.907 8.374 16.043 1.00 0.00 +ATOM 250 O SLV 84 9.583 2.250 9.484 1.00 0.00 +ATOM 251 H SLV 84 9.685 2.266 8.532 1.00 0.00 +ATOM 252 H1 SLV 84 9.680 1.314 9.776 1.00 0.00 +ATOM 253 O SLV 85 9.021 10.005 9.324 1.00 0.00 +ATOM 254 H SLV 85 8.067 9.957 9.550 1.00 0.00 +ATOM 255 H1 SLV 85 9.266 9.194 9.838 1.00 0.00 +ATOM 256 O SLV 86 15.436 4.205 6.857 1.00 0.00 +ATOM 257 H SLV 86 15.520 5.070 7.297 1.00 0.00 +ATOM 258 H1 SLV 86 14.500 4.108 6.587 1.00 0.00 +ATOM 259 O SLV 87 3.867 5.026 12.785 1.00 0.00 +ATOM 260 H SLV 87 4.060 6.005 12.885 1.00 0.00 +ATOM 261 H1 SLV 87 3.837 4.943 11.804 1.00 0.00 +ATOM 262 O SLV 88 1.107 11.305 7.552 1.00 0.00 +ATOM 263 H SLV 88 0.338 11.789 7.308 1.00 0.00 +ATOM 264 H1 SLV 88 0.853 10.363 7.328 1.00 0.00 +ATOM 265 O SLV 89 2.623 0.590 14.731 1.00 0.00 +ATOM 266 H SLV 89 2.824 15.848 14.152 1.00 0.00 +ATOM 267 H1 SLV 89 1.831 0.273 15.275 1.00 0.00 +ATOM 268 O SLV 90 6.250 15.684 4.022 1.00 0.00 +ATOM 269 H SLV 90 6.767 15.305 3.242 1.00 0.00 +ATOM 270 H1 SLV 90 5.335 15.322 3.892 1.00 0.00 +ATOM 271 O SLV 91 12.569 7.646 7.921 1.00 0.00 +ATOM 272 H SLV 91 12.158 7.441 7.058 1.00 0.00 +ATOM 273 H1 SLV 91 11.881 7.360 8.586 1.00 0.00 +ATOM 274 O SLV 92 2.301 5.507 3.466 1.00 0.00 +ATOM 275 H SLV 92 2.686 4.994 4.237 1.00 0.00 +ATOM 276 H1 SLV 92 2.995 5.521 2.772 1.00 0.00 +ATOM 277 O SLV 93 6.601 0.962 13.122 1.00 0.00 +ATOM 278 H SLV 93 6.358 1.323 12.230 1.00 0.00 +ATOM 279 H1 SLV 93 7.173 1.675 13.467 1.00 0.00 +ATOM 280 O SLV 94 9.126 10.021 15.701 1.00 0.00 +ATOM 281 H SLV 94 8.736 9.183 0.009 1.00 0.00 +ATOM 282 H1 SLV 94 8.358 10.570 15.520 1.00 0.00 +ATOM 283 O SLV 95 5.046 12.192 3.965 1.00 0.00 +ATOM 284 H SLV 95 4.506 13.028 4.245 1.00 0.00 +ATOM 285 H1 SLV 95 5.172 11.699 4.815 1.00 0.00 +ATOM 286 O SLV 96 6.654 8.508 14.655 1.00 0.00 +ATOM 287 H SLV 96 6.462 7.515 14.488 1.00 0.00 +ATOM 288 H1 SLV 96 5.760 8.900 14.531 1.00 0.00 +ATOM 289 O SLV 97 9.188 0.893 6.555 1.00 0.00 +ATOM 290 H SLV 97 8.425 1.485 6.399 1.00 0.00 +ATOM 291 H1 SLV 97 8.715 0.083 6.852 1.00 0.00 +ATOM 292 O SLV 98 13.043 6.930 0.691 1.00 0.00 +ATOM 293 H SLV 98 12.614 6.482 15.884 1.00 0.00 +ATOM 294 H1 SLV 98 14.009 6.794 0.466 1.00 0.00 +ATOM 295 O SLV 99 5.241 10.694 6.290 1.00 0.00 +ATOM 296 H SLV 99 5.986 10.347 5.742 1.00 0.00 +ATOM 297 H1 SLV 99 4.775 9.879 6.532 1.00 0.00 +ATOM 298 O SLV 100 3.035 12.282 14.167 1.00 0.00 +ATOM 299 H SLV 100 2.624 13.029 13.657 1.00 0.00 +ATOM 300 H1 SLV 100 3.992 12.513 14.180 1.00 0.00 +ATOM 301 C URA 101 12.007 10.511 12.857 1.00 0.00 +ATOM 302 O URA 101 11.258 11.463 12.759 1.00 0.00 +ATOM 303 N URA 101 12.697 9.920 11.761 1.00 0.00 +ATOM 304 N1 URA 101 11.650 9.638 13.899 1.00 0.00 +ATOM 305 H URA 101 13.286 9.133 11.871 1.00 0.00 +ATOM 306 H1 URA 101 12.543 10.373 10.810 1.00 0.00 +ATOM 307 H2 URA 101 10.991 9.997 14.570 1.00 0.00 +ATOM 308 H3 URA 101 12.108 8.739 14.018 1.00 0.00 +ATOM 309 C URA 102 4.175 2.188 3.283 1.00 0.00 +ATOM 310 O URA 102 4.255 1.836 4.451 1.00 0.00 +ATOM 311 N URA 102 3.058 1.724 2.604 1.00 0.00 +ATOM 312 N1 URA 102 5.382 2.159 2.589 1.00 0.00 +ATOM 313 H URA 102 2.140 1.956 2.992 1.00 0.00 +ATOM 314 H1 URA 102 3.156 1.838 1.611 1.00 0.00 +ATOM 315 H2 URA 102 6.245 2.079 3.090 1.00 0.00 +ATOM 316 H3 URA 102 5.450 2.095 1.584 1.00 0.00 +ATOM 317 C URA 103 15.680 2.578 0.631 1.00 0.00 +ATOM 318 O URA 103 14.831 2.494 15.813 1.00 0.00 +ATOM 319 N URA 103 0.195 3.751 0.900 1.00 0.00 +ATOM 320 N1 URA 103 15.517 1.834 1.771 1.00 0.00 +ATOM 321 H URA 103 0.255 4.136 1.843 1.00 0.00 +ATOM 322 H1 URA 103 0.073 4.440 0.159 1.00 0.00 +ATOM 323 H2 URA 103 15.615 2.412 2.616 1.00 0.00 +ATOM 324 H3 URA 103 14.807 1.118 1.739 1.00 0.00 +ATOM 325 C URA 104 10.315 10.981 5.896 1.00 0.00 +ATOM 326 O URA 104 9.639 11.415 5.025 1.00 0.00 +ATOM 327 N URA 104 11.235 10.090 5.575 1.00 0.00 +ATOM 328 N1 URA 104 10.739 11.905 6.861 1.00 0.00 +ATOM 329 H URA 104 12.145 10.155 6.106 1.00 0.00 +ATOM 330 H1 URA 104 11.046 9.447 4.839 1.00 0.00 +ATOM 331 H2 URA 104 10.400 12.829 6.906 1.00 0.00 +ATOM 332 H3 URA 104 11.458 11.616 7.557 1.00 0.00 +ATOM 333 C URA 105 12.076 5.691 10.350 1.00 0.00 +ATOM 334 O URA 105 13.203 6.093 10.662 1.00 0.00 +ATOM 335 N URA 105 11.894 4.893 9.178 1.00 0.00 +ATOM 336 N1 URA 105 10.925 6.318 10.732 1.00 0.00 +ATOM 337 H URA 105 11.024 4.374 9.057 1.00 0.00 +ATOM 338 H1 URA 105 12.723 4.531 8.716 1.00 0.00 +ATOM 339 H2 URA 105 10.860 6.825 11.613 1.00 0.00 +ATOM 340 H3 URA 105 10.179 6.397 10.058 1.00 0.00 +ATOM 341 C URA 106 15.978 7.894 7.289 1.00 0.00 +ATOM 342 O URA 106 0.990 8.386 7.038 1.00 0.00 +ATOM 343 N URA 106 15.084 7.791 6.230 1.00 0.00 +ATOM 344 N1 URA 106 15.368 8.129 8.498 1.00 0.00 +ATOM 345 H URA 106 14.131 7.527 6.378 1.00 0.00 +ATOM 346 H1 URA 106 15.452 7.828 5.274 1.00 0.00 +ATOM 347 H2 URA 106 15.901 8.300 9.359 1.00 0.00 +ATOM 348 H3 URA 106 14.426 7.796 8.643 1.00 0.00 +ATOM 349 C URA 107 7.225 13.830 6.964 1.00 0.00 +ATOM 350 O URA 107 7.641 14.803 7.564 1.00 0.00 +ATOM 351 N URA 107 7.786 13.589 5.723 1.00 0.00 +ATOM 352 N1 URA 107 7.094 12.715 7.750 1.00 0.00 +ATOM 353 H URA 107 7.820 14.306 4.997 1.00 0.00 +ATOM 354 H1 URA 107 8.273 12.715 5.540 1.00 0.00 +ATOM 355 H2 URA 107 7.225 11.754 7.425 1.00 0.00 +ATOM 356 H3 URA 107 6.911 12.892 8.722 1.00 0.00 +ATOM 357 C URA 108 6.210 15.027 0.505 1.00 0.00 +ATOM 358 O URA 108 7.086 14.877 1.349 1.00 0.00 +ATOM 359 N URA 108 4.938 15.442 0.869 1.00 0.00 +ATOM 360 N1 URA 108 6.246 14.333 15.364 1.00 0.00 +ATOM 361 H URA 108 4.855 15.848 1.780 1.00 0.00 +ATOM 362 H1 URA 108 4.095 15.169 0.367 1.00 0.00 +ATOM 363 H2 URA 108 5.811 14.890 14.651 1.00 0.00 +ATOM 364 H3 URA 108 7.040 13.708 15.171 1.00 0.00 +ATOM 365 C URA 109 12.765 10.064 2.343 1.00 0.00 +ATOM 366 O URA 109 13.000 11.244 2.531 1.00 0.00 +ATOM 367 N URA 109 13.757 9.163 2.314 1.00 0.00 +ATOM 368 N1 URA 109 11.733 9.623 1.531 1.00 0.00 +ATOM 369 H URA 109 13.527 8.261 1.873 1.00 0.00 +ATOM 370 H1 URA 109 14.706 9.449 2.502 1.00 0.00 +ATOM 371 H2 URA 109 10.848 10.081 1.698 1.00 0.00 +ATOM 372 H3 URA 109 11.697 8.650 1.265 1.00 0.00 +ATOM 373 C URA 110 15.853 6.153 14.303 1.00 0.00 +ATOM 374 O URA 110 15.216 6.150 15.344 1.00 0.00 +ATOM 375 N URA 110 15.254 6.416 13.078 1.00 0.00 +ATOM 376 N1 URA 110 0.973 5.395 14.283 1.00 0.00 +ATOM 377 H URA 110 14.240 6.379 13.072 1.00 0.00 +ATOM 378 H1 URA 110 15.768 6.067 12.300 1.00 0.00 +ATOM 379 H2 URA 110 1.097 4.715 15.018 1.00 0.00 +ATOM 380 H3 URA 110 1.667 5.462 13.556 1.00 0.00 +ATOM 381 C URA 111 15.992 9.757 11.353 1.00 0.00 +ATOM 382 O URA 111 0.550 8.720 11.358 1.00 0.00 +ATOM 383 N URA 111 15.536 10.100 12.559 1.00 0.00 +ATOM 384 N1 URA 111 0.322 10.811 10.490 1.00 0.00 +ATOM 385 H URA 111 15.768 10.953 13.034 1.00 0.00 +ATOM 386 H1 URA 111 15.393 9.364 13.205 1.00 0.00 +ATOM 387 H2 URA 111 0.927 10.647 9.714 1.00 0.00 +ATOM 388 H3 URA 111 15.777 11.632 10.358 1.00 0.00 +ATOM 389 C URA 112 8.052 8.321 4.654 1.00 0.00 +ATOM 390 O URA 112 7.144 8.955 5.176 1.00 0.00 +ATOM 391 N URA 112 8.809 8.828 3.586 1.00 0.00 +ATOM 392 N1 URA 112 8.297 6.962 4.903 1.00 0.00 +ATOM 393 H URA 112 8.449 9.712 3.167 1.00 0.00 +ATOM 394 H1 URA 112 9.158 8.119 2.975 1.00 0.00 +ATOM 395 H2 URA 112 9.027 6.500 4.410 1.00 0.00 +ATOM 396 H3 URA 112 7.994 6.559 5.799 1.00 0.00 +ATOM 397 C URA 113 13.974 13.522 7.243 1.00 0.00 +ATOM 398 O URA 113 14.754 12.912 7.953 1.00 0.00 +ATOM 399 N URA 113 13.770 12.990 5.993 1.00 0.00 +ATOM 400 N1 URA 113 14.016 14.832 7.297 1.00 0.00 +ATOM 401 H URA 113 14.229 12.192 5.650 1.00 0.00 +ATOM 402 H1 URA 113 13.683 13.728 5.267 1.00 0.00 +ATOM 403 H2 URA 113 13.820 15.444 6.515 1.00 0.00 +ATOM 404 H3 URA 113 14.372 15.250 8.164 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 4.00000 step= 8000 +REMARK THIS IS A SIMULATION BOX +CRYST1 16.065 16.065 16.065 90.00 90.00 90.00 P 1 1 +MODEL 17 +ATOM 1 O SLV 1 4.295 14.311 9.454 1.00 0.00 +ATOM 2 H SLV 1 4.184 14.984 8.712 1.00 0.00 +ATOM 3 H1 SLV 1 4.051 13.428 9.027 1.00 0.00 +ATOM 4 O SLV 2 11.084 13.181 15.574 1.00 0.00 +ATOM 5 H SLV 2 10.973 14.123 15.356 1.00 0.00 +ATOM 6 H1 SLV 2 10.576 13.061 0.362 1.00 0.00 +ATOM 7 O SLV 3 4.359 5.595 15.813 1.00 0.00 +ATOM 8 H SLV 3 3.725 6.377 15.974 1.00 0.00 +ATOM 9 H1 SLV 3 3.816 4.845 15.468 1.00 0.00 +ATOM 10 O SLV 4 14.877 12.626 15.257 1.00 0.00 +ATOM 11 H SLV 4 14.377 12.055 15.895 1.00 0.00 +ATOM 12 H1 SLV 4 15.811 12.362 15.351 1.00 0.00 +ATOM 13 O SLV 5 3.956 12.569 7.336 1.00 0.00 +ATOM 14 H SLV 5 4.656 11.920 6.950 1.00 0.00 +ATOM 15 H1 SLV 5 3.081 12.427 6.803 1.00 0.00 +ATOM 16 O SLV 6 15.063 4.904 10.076 1.00 0.00 +ATOM 17 H SLV 6 14.407 4.169 9.919 1.00 0.00 +ATOM 18 H1 SLV 6 14.457 5.515 10.573 1.00 0.00 +ATOM 19 O SLV 7 9.722 13.149 1.906 1.00 0.00 +ATOM 20 H SLV 7 9.629 13.069 2.889 1.00 0.00 +ATOM 21 H1 SLV 7 8.929 12.646 1.556 1.00 0.00 +ATOM 22 O SLV 8 12.662 7.064 5.197 1.00 0.00 +ATOM 23 H SLV 8 12.101 6.786 4.434 1.00 0.00 +ATOM 24 H1 SLV 8 12.964 6.265 5.614 1.00 0.00 +ATOM 25 O SLV 9 11.539 3.235 14.767 1.00 0.00 +ATOM 26 H SLV 9 11.189 2.818 13.973 1.00 0.00 +ATOM 27 H1 SLV 9 12.500 3.160 14.655 1.00 0.00 +ATOM 28 O SLV 10 1.181 1.578 4.631 1.00 0.00 +ATOM 29 H SLV 10 1.792 0.882 4.457 1.00 0.00 +ATOM 30 H1 SLV 10 0.270 1.226 4.478 1.00 0.00 +ATOM 31 O SLV 11 4.268 8.225 4.613 1.00 0.00 +ATOM 32 H SLV 11 5.147 7.807 4.639 1.00 0.00 +ATOM 33 H1 SLV 11 3.659 7.480 4.785 1.00 0.00 +ATOM 34 O SLV 12 10.947 1.299 2.701 1.00 0.00 +ATOM 35 H SLV 12 10.633 2.119 2.233 1.00 0.00 +ATOM 36 H1 SLV 12 11.755 1.134 2.175 1.00 0.00 +ATOM 37 O SLV 13 5.283 6.192 10.626 1.00 0.00 +ATOM 38 H SLV 13 5.942 6.910 10.765 1.00 0.00 +ATOM 39 H1 SLV 13 4.473 6.705 10.249 1.00 0.00 +ATOM 40 O SLV 14 11.109 6.877 2.524 1.00 0.00 +ATOM 41 H SLV 14 10.341 6.595 1.950 1.00 0.00 +ATOM 42 H1 SLV 14 11.900 6.713 2.005 1.00 0.00 +ATOM 43 O SLV 15 15.667 13.300 1.993 1.00 0.00 +ATOM 44 H SLV 15 0.219 12.951 2.679 1.00 0.00 +ATOM 45 H1 SLV 15 14.833 12.736 2.205 1.00 0.00 +ATOM 46 O SLV 16 5.524 1.782 15.073 1.00 0.00 +ATOM 47 H SLV 16 5.799 1.484 14.192 1.00 0.00 +ATOM 48 H1 SLV 16 4.551 1.571 14.948 1.00 0.00 +ATOM 49 O SLV 17 9.431 8.745 7.919 1.00 0.00 +ATOM 50 H SLV 17 9.514 9.271 8.763 1.00 0.00 +ATOM 51 H1 SLV 17 8.485 8.512 7.908 1.00 0.00 +ATOM 52 O SLV 18 5.740 5.800 2.364 1.00 0.00 +ATOM 53 H SLV 18 6.097 6.744 2.205 1.00 0.00 +ATOM 54 H1 SLV 18 5.136 5.722 1.610 1.00 0.00 +ATOM 55 O SLV 19 16.046 15.650 0.651 1.00 0.00 +ATOM 56 H SLV 19 0.155 14.701 0.878 1.00 0.00 +ATOM 57 H1 SLV 19 15.255 15.750 1.131 1.00 0.00 +ATOM 58 O SLV 20 6.726 8.737 12.161 1.00 0.00 +ATOM 59 H SLV 20 6.234 8.715 13.010 1.00 0.00 +ATOM 60 H1 SLV 20 6.397 9.513 11.655 1.00 0.00 +ATOM 61 O SLV 21 6.833 7.889 8.859 1.00 0.00 +ATOM 62 H SLV 21 6.848 6.956 8.663 1.00 0.00 +ATOM 63 H1 SLV 21 6.174 8.240 8.187 1.00 0.00 +ATOM 64 O SLV 22 9.414 15.890 9.597 1.00 0.00 +ATOM 65 H SLV 22 8.580 15.751 9.098 1.00 0.00 +ATOM 66 H1 SLV 22 9.607 14.992 10.040 1.00 0.00 +ATOM 67 O SLV 23 4.500 3.982 8.755 1.00 0.00 +ATOM 68 H SLV 23 3.677 4.292 8.259 1.00 0.00 +ATOM 69 H1 SLV 23 4.571 4.726 9.402 1.00 0.00 +ATOM 70 O SLV 24 3.642 12.155 1.286 1.00 0.00 +ATOM 71 H SLV 24 3.997 11.257 1.060 1.00 0.00 +ATOM 72 H1 SLV 24 4.263 12.280 2.096 1.00 0.00 +ATOM 73 O SLV 25 15.397 4.383 4.234 1.00 0.00 +ATOM 74 H SLV 25 0.141 4.809 4.258 1.00 0.00 +ATOM 75 H1 SLV 25 15.206 4.372 5.230 1.00 0.00 +ATOM 76 O SLV 26 6.023 2.319 6.917 1.00 0.00 +ATOM 77 H SLV 26 5.554 2.837 7.602 1.00 0.00 +ATOM 78 H1 SLV 26 6.154 3.041 6.265 1.00 0.00 +ATOM 79 O SLV 27 4.514 1.544 10.354 1.00 0.00 +ATOM 80 H SLV 27 4.351 2.334 9.739 1.00 0.00 +ATOM 81 H1 SLV 27 3.588 1.478 10.655 1.00 0.00 +ATOM 82 O SLV 28 11.677 2.659 5.864 1.00 0.00 +ATOM 83 H SLV 28 11.806 3.268 5.112 1.00 0.00 +ATOM 84 H1 SLV 28 11.846 1.783 5.471 1.00 0.00 +ATOM 85 O SLV 29 2.513 1.374 7.687 1.00 0.00 +ATOM 86 H SLV 29 2.813 1.675 8.552 1.00 0.00 +ATOM 87 H1 SLV 29 3.260 0.755 7.411 1.00 0.00 +ATOM 88 O SLV 30 14.863 0.594 13.395 1.00 0.00 +ATOM 89 H SLV 30 14.504 15.815 12.982 1.00 0.00 +ATOM 90 H1 SLV 30 15.053 0.454 14.370 1.00 0.00 +ATOM 91 O SLV 31 8.609 5.834 1.260 1.00 0.00 +ATOM 92 H SLV 31 7.808 5.956 0.811 1.00 0.00 +ATOM 93 H1 SLV 31 8.447 5.187 1.973 1.00 0.00 +ATOM 94 O SLV 32 2.291 3.573 6.149 1.00 0.00 +ATOM 95 H SLV 32 1.862 2.967 5.422 1.00 0.00 +ATOM 96 H1 SLV 32 2.439 2.958 6.902 1.00 0.00 +ATOM 97 O SLV 33 11.128 15.535 5.359 1.00 0.00 +ATOM 98 H SLV 33 10.780 15.820 4.458 1.00 0.00 +ATOM 99 H1 SLV 33 10.400 15.702 6.003 1.00 0.00 +ATOM 100 O SLV 34 6.658 15.398 10.201 1.00 0.00 +ATOM 101 H SLV 34 6.288 0.250 10.146 1.00 0.00 +ATOM 102 H1 SLV 34 5.997 14.786 9.779 1.00 0.00 +ATOM 103 O SLV 35 8.106 4.217 3.604 1.00 0.00 +ATOM 104 H SLV 35 8.136 3.227 3.657 1.00 0.00 +ATOM 105 H1 SLV 35 7.132 4.446 3.806 1.00 0.00 +ATOM 106 O SLV 36 10.842 14.644 12.053 1.00 0.00 +ATOM 107 H SLV 36 10.817 13.655 11.761 1.00 0.00 +ATOM 108 H1 SLV 36 10.301 14.746 12.856 1.00 0.00 +ATOM 109 O SLV 37 4.611 15.860 6.861 1.00 0.00 +ATOM 110 H SLV 37 5.133 15.229 6.350 1.00 0.00 +ATOM 111 H1 SLV 37 5.119 0.599 6.641 1.00 0.00 +ATOM 112 O SLV 38 6.782 5.111 13.754 1.00 0.00 +ATOM 113 H SLV 38 6.018 4.716 14.150 1.00 0.00 +ATOM 114 H1 SLV 38 7.157 4.409 13.259 1.00 0.00 +ATOM 115 O SLV 39 8.199 1.310 3.759 1.00 0.00 +ATOM 116 H SLV 39 8.247 0.788 4.589 1.00 0.00 +ATOM 117 H1 SLV 39 9.004 0.977 3.264 1.00 0.00 +ATOM 118 O SLV 40 1.400 11.483 2.993 1.00 0.00 +ATOM 119 H SLV 40 1.123 10.576 2.763 1.00 0.00 +ATOM 120 H1 SLV 40 2.107 11.721 2.409 1.00 0.00 +ATOM 121 O SLV 41 0.919 15.259 9.771 1.00 0.00 +ATOM 122 H SLV 41 0.720 0.141 9.818 1.00 0.00 +ATOM 123 H1 SLV 41 0.123 14.733 9.453 1.00 0.00 +ATOM 124 O SLV 42 8.133 0.723 15.402 1.00 0.00 +ATOM 125 H SLV 42 7.692 16.007 15.776 1.00 0.00 +ATOM 126 H1 SLV 42 7.618 1.422 15.929 1.00 0.00 +ATOM 127 O SLV 43 12.891 10.988 9.063 1.00 0.00 +ATOM 128 H SLV 43 13.086 10.228 8.472 1.00 0.00 +ATOM 129 H1 SLV 43 13.629 11.651 9.028 1.00 0.00 +ATOM 130 O SLV 44 12.973 16.028 0.691 1.00 0.00 +ATOM 131 H SLV 44 12.280 16.029 16.054 1.00 0.00 +ATOM 132 H1 SLV 44 13.356 15.187 0.637 1.00 0.00 +ATOM 133 O SLV 45 13.361 2.758 12.810 1.00 0.00 +ATOM 134 H SLV 45 13.940 2.019 13.105 1.00 0.00 +ATOM 135 H1 SLV 45 14.044 3.327 12.405 1.00 0.00 +ATOM 136 O SLV 46 4.919 14.252 12.866 1.00 0.00 +ATOM 137 H SLV 46 5.266 14.495 11.952 1.00 0.00 +ATOM 138 H1 SLV 46 4.702 15.089 13.260 1.00 0.00 +ATOM 139 O SLV 47 8.864 6.549 12.607 1.00 0.00 +ATOM 140 H SLV 47 8.194 6.139 13.222 1.00 0.00 +ATOM 141 H1 SLV 47 8.343 7.153 12.092 1.00 0.00 +ATOM 142 O SLV 48 8.032 2.562 13.026 1.00 0.00 +ATOM 143 H SLV 48 8.351 1.878 13.703 1.00 0.00 +ATOM 144 H1 SLV 48 8.669 2.448 12.280 1.00 0.00 +ATOM 145 O SLV 49 3.787 10.016 14.565 1.00 0.00 +ATOM 146 H SLV 49 3.554 9.406 13.813 1.00 0.00 +ATOM 147 H1 SLV 49 3.603 10.898 14.173 1.00 0.00 +ATOM 148 O SLV 50 15.494 1.175 7.792 1.00 0.00 +ATOM 149 H SLV 50 0.383 1.267 8.011 1.00 0.00 +ATOM 150 H1 SLV 50 15.509 0.972 6.823 1.00 0.00 +ATOM 151 O SLV 51 2.722 7.517 9.955 1.00 0.00 +ATOM 152 H SLV 51 2.195 7.169 9.168 1.00 0.00 +ATOM 153 H1 SLV 51 2.510 8.478 9.903 1.00 0.00 +ATOM 154 O SLV 52 9.747 12.848 10.434 1.00 0.00 +ATOM 155 H SLV 52 9.229 12.065 10.717 1.00 0.00 +ATOM 156 H1 SLV 52 10.626 12.609 10.085 1.00 0.00 +ATOM 157 O SLV 53 14.187 14.118 12.800 1.00 0.00 +ATOM 158 H SLV 53 14.284 13.468 13.498 1.00 0.00 +ATOM 159 H1 SLV 53 13.372 13.900 12.366 1.00 0.00 +ATOM 160 O SLV 54 11.249 6.689 13.918 1.00 0.00 +ATOM 161 H SLV 54 10.253 6.712 13.783 1.00 0.00 +ATOM 162 H1 SLV 54 11.373 5.833 13.443 1.00 0.00 +ATOM 163 O SLV 55 7.125 11.392 1.731 1.00 0.00 +ATOM 164 H SLV 55 6.430 11.697 2.349 1.00 0.00 +ATOM 165 H1 SLV 55 6.717 11.353 0.814 1.00 0.00 +ATOM 166 O SLV 56 2.342 14.904 3.960 1.00 0.00 +ATOM 167 H SLV 56 2.839 14.193 3.553 1.00 0.00 +ATOM 168 H1 SLV 56 2.914 15.093 4.753 1.00 0.00 +ATOM 169 O SLV 57 12.811 4.589 3.833 1.00 0.00 +ATOM 170 H SLV 57 12.738 4.064 3.060 1.00 0.00 +ATOM 171 H1 SLV 57 13.736 4.588 4.131 1.00 0.00 +ATOM 172 O SLV 58 2.024 2.519 10.281 1.00 0.00 +ATOM 173 H SLV 58 1.354 2.607 10.958 1.00 0.00 +ATOM 174 H1 SLV 58 1.661 3.205 9.633 1.00 0.00 +ATOM 175 O SLV 59 7.038 5.034 8.251 1.00 0.00 +ATOM 176 H SLV 59 7.824 4.460 7.921 1.00 0.00 +ATOM 177 H1 SLV 59 6.881 4.772 9.158 1.00 0.00 +ATOM 178 O SLV 60 5.456 11.075 10.875 1.00 0.00 +ATOM 179 H SLV 60 4.706 11.383 11.317 1.00 0.00 +ATOM 180 H1 SLV 60 5.879 11.903 10.651 1.00 0.00 +ATOM 181 O SLV 61 9.233 3.936 6.449 1.00 0.00 +ATOM 182 H SLV 61 10.013 3.409 6.219 1.00 0.00 +ATOM 183 H1 SLV 61 8.985 4.288 5.554 1.00 0.00 +ATOM 184 O SLV 62 0.713 7.978 2.608 1.00 0.00 +ATOM 185 H SLV 62 1.548 7.507 2.781 1.00 0.00 +ATOM 186 H1 SLV 62 0.138 7.426 2.035 1.00 0.00 +ATOM 187 O SLV 63 1.222 4.676 8.628 1.00 0.00 +ATOM 188 H SLV 63 0.505 4.930 9.285 1.00 0.00 +ATOM 189 H1 SLV 63 0.992 5.014 7.757 1.00 0.00 +ATOM 190 O SLV 64 6.769 8.136 1.643 1.00 0.00 +ATOM 191 H SLV 64 6.765 8.637 0.811 1.00 0.00 +ATOM 192 H1 SLV 64 7.612 8.483 2.039 1.00 0.00 +ATOM 193 O SLV 65 2.055 11.542 5.773 1.00 0.00 +ATOM 194 H SLV 65 1.257 11.671 5.166 1.00 0.00 +ATOM 195 H1 SLV 65 2.427 10.683 5.504 1.00 0.00 +ATOM 196 O SLV 66 10.630 15.761 14.749 1.00 0.00 +ATOM 197 H SLV 66 10.697 0.520 14.192 1.00 0.00 +ATOM 198 H1 SLV 66 9.781 15.791 15.292 1.00 0.00 +ATOM 199 O SLV 67 7.937 14.305 12.863 1.00 0.00 +ATOM 200 H SLV 67 7.684 14.524 11.960 1.00 0.00 +ATOM 201 H1 SLV 67 7.295 14.826 13.421 1.00 0.00 +ATOM 202 O SLV 68 0.496 2.533 12.702 1.00 0.00 +ATOM 203 H SLV 68 0.445 2.691 13.659 1.00 0.00 +ATOM 204 H1 SLV 68 0.058 1.621 12.621 1.00 0.00 +ATOM 205 O SLV 69 3.992 9.353 8.207 1.00 0.00 +ATOM 206 H SLV 69 3.598 10.236 8.373 1.00 0.00 +ATOM 207 H1 SLV 69 3.221 8.799 7.927 1.00 0.00 +ATOM 208 O SLV 70 2.921 3.590 14.683 1.00 0.00 +ATOM 209 H SLV 70 2.197 2.922 14.700 1.00 0.00 +ATOM 210 H1 SLV 70 2.913 4.067 13.846 1.00 0.00 +ATOM 211 O SLV 71 4.294 9.460 2.375 1.00 0.00 +ATOM 212 H SLV 71 5.206 9.064 2.331 1.00 0.00 +ATOM 213 H1 SLV 71 4.151 9.276 3.367 1.00 0.00 +ATOM 214 O SLV 72 12.653 13.680 4.286 1.00 0.00 +ATOM 215 H SLV 72 11.897 13.102 4.009 1.00 0.00 +ATOM 216 H1 SLV 72 12.261 14.408 4.775 1.00 0.00 +ATOM 217 O SLV 73 10.379 3.462 1.058 1.00 0.00 +ATOM 218 H SLV 73 10.778 3.214 0.135 1.00 0.00 +ATOM 219 H1 SLV 73 9.811 4.214 0.849 1.00 0.00 +ATOM 220 O SLV 74 0.802 14.204 13.161 1.00 0.00 +ATOM 221 H SLV 74 0.876 14.220 12.136 1.00 0.00 +ATOM 222 H1 SLV 74 15.905 14.044 13.242 1.00 0.00 +ATOM 223 O SLV 75 10.827 1.901 12.443 1.00 0.00 +ATOM 224 H SLV 75 10.848 2.040 11.468 1.00 0.00 +ATOM 225 H1 SLV 75 11.774 1.889 12.510 1.00 0.00 +ATOM 226 O SLV 76 12.351 16.014 9.904 1.00 0.00 +ATOM 227 H SLV 76 11.980 15.731 10.758 1.00 0.00 +ATOM 228 H1 SLV 76 11.514 0.136 9.430 1.00 0.00 +ATOM 229 O SLV 77 13.660 2.360 9.391 1.00 0.00 +ATOM 230 H SLV 77 13.019 1.619 9.722 1.00 0.00 +ATOM 231 H1 SLV 77 14.291 1.955 8.799 1.00 0.00 +ATOM 232 O SLV 78 8.973 11.994 14.006 1.00 0.00 +ATOM 233 H SLV 78 9.787 12.329 14.412 1.00 0.00 +ATOM 234 H1 SLV 78 8.547 12.714 13.461 1.00 0.00 +ATOM 235 O SLV 79 14.990 0.136 5.008 1.00 0.00 +ATOM 236 H SLV 79 15.415 15.416 5.395 1.00 0.00 +ATOM 237 H1 SLV 79 14.247 15.905 4.401 1.00 0.00 +ATOM 238 O SLV 80 6.132 4.775 5.513 1.00 0.00 +ATOM 239 H SLV 80 5.198 4.832 5.733 1.00 0.00 +ATOM 240 H1 SLV 80 6.699 5.045 6.188 1.00 0.00 +ATOM 241 O SLV 81 1.239 11.241 15.679 1.00 0.00 +ATOM 242 H SLV 81 1.873 11.301 14.929 1.00 0.00 +ATOM 243 H1 SLV 81 1.901 11.441 0.327 1.00 0.00 +ATOM 244 O SLV 82 3.102 8.339 12.660 1.00 0.00 +ATOM 245 H SLV 82 3.375 7.755 11.896 1.00 0.00 +ATOM 246 H1 SLV 82 2.268 8.611 12.256 1.00 0.00 +ATOM 247 O SLV 83 2.834 7.610 0.599 1.00 0.00 +ATOM 248 H SLV 83 3.341 8.212 1.197 1.00 0.00 +ATOM 249 H1 SLV 83 2.021 8.100 0.342 1.00 0.00 +ATOM 250 O SLV 84 10.543 2.220 9.818 1.00 0.00 +ATOM 251 H SLV 84 10.341 2.536 8.921 1.00 0.00 +ATOM 252 H1 SLV 84 10.031 1.282 9.820 1.00 0.00 +ATOM 253 O SLV 85 9.135 9.796 10.601 1.00 0.00 +ATOM 254 H SLV 85 8.636 9.499 11.390 1.00 0.00 +ATOM 255 H1 SLV 85 10.081 9.952 10.846 1.00 0.00 +ATOM 256 O SLV 86 14.295 4.249 6.746 1.00 0.00 +ATOM 257 H SLV 86 14.427 3.488 7.343 1.00 0.00 +ATOM 258 H1 SLV 86 13.379 4.460 6.964 1.00 0.00 +ATOM 259 O SLV 87 3.476 4.668 12.175 1.00 0.00 +ATOM 260 H SLV 87 4.152 5.201 11.618 1.00 0.00 +ATOM 261 H1 SLV 87 2.882 4.168 11.576 1.00 0.00 +ATOM 262 O SLV 88 1.596 10.714 8.466 1.00 0.00 +ATOM 263 H SLV 88 0.877 10.983 9.046 1.00 0.00 +ATOM 264 H1 SLV 88 1.707 11.501 7.826 1.00 0.00 +ATOM 265 O SLV 89 1.903 0.172 14.723 1.00 0.00 +ATOM 266 H SLV 89 1.478 15.510 14.249 1.00 0.00 +ATOM 267 H1 SLV 89 1.205 0.343 15.346 1.00 0.00 +ATOM 268 O SLV 90 6.051 14.996 4.321 1.00 0.00 +ATOM 269 H SLV 90 6.524 14.904 3.494 1.00 0.00 +ATOM 270 H1 SLV 90 5.769 15.932 4.291 1.00 0.00 +ATOM 271 O SLV 91 12.827 8.786 7.359 1.00 0.00 +ATOM 272 H SLV 91 12.385 8.317 8.085 1.00 0.00 +ATOM 273 H1 SLV 91 12.547 8.280 6.515 1.00 0.00 +ATOM 274 O SLV 92 2.788 5.602 3.976 1.00 0.00 +ATOM 275 H SLV 92 2.484 4.976 4.679 1.00 0.00 +ATOM 276 H1 SLV 92 3.520 5.114 3.552 1.00 0.00 +ATOM 277 O SLV 93 5.960 0.835 12.558 1.00 0.00 +ATOM 278 H SLV 93 5.357 1.253 11.882 1.00 0.00 +ATOM 279 H1 SLV 93 6.711 1.510 12.703 1.00 0.00 +ATOM 280 O SLV 94 8.685 9.552 15.576 1.00 0.00 +ATOM 281 H SLV 94 8.126 8.809 15.302 1.00 0.00 +ATOM 282 H1 SLV 94 8.489 10.200 14.886 1.00 0.00 +ATOM 283 O SLV 95 4.931 12.440 3.646 1.00 0.00 +ATOM 284 H SLV 95 5.034 13.276 4.139 1.00 0.00 +ATOM 285 H1 SLV 95 4.708 11.891 4.389 1.00 0.00 +ATOM 286 O SLV 96 6.067 7.989 14.732 1.00 0.00 +ATOM 287 H SLV 96 6.321 7.039 14.513 1.00 0.00 +ATOM 288 H1 SLV 96 5.119 7.956 14.589 1.00 0.00 +ATOM 289 O SLV 97 8.750 0.789 6.448 1.00 0.00 +ATOM 290 H SLV 97 8.299 1.646 6.409 1.00 0.00 +ATOM 291 H1 SLV 97 8.148 0.152 6.927 1.00 0.00 +ATOM 292 O SLV 98 13.010 6.542 0.521 1.00 0.00 +ATOM 293 H SLV 98 12.639 6.042 15.836 1.00 0.00 +ATOM 294 H1 SLV 98 13.727 7.041 0.174 1.00 0.00 +ATOM 295 O SLV 99 5.188 10.715 5.691 1.00 0.00 +ATOM 296 H SLV 99 5.904 10.024 5.768 1.00 0.00 +ATOM 297 H1 SLV 99 4.418 10.095 5.592 1.00 0.00 +ATOM 298 O SLV 100 3.186 12.459 13.545 1.00 0.00 +ATOM 299 H SLV 100 2.390 13.037 13.453 1.00 0.00 +ATOM 300 H1 SLV 100 3.856 13.060 13.146 1.00 0.00 +ATOM 301 C URA 101 12.255 10.505 12.570 1.00 0.00 +ATOM 302 O URA 101 12.054 11.646 12.161 1.00 0.00 +ATOM 303 N URA 101 13.197 9.706 11.992 1.00 0.00 +ATOM 304 N1 URA 101 11.312 9.860 13.356 1.00 0.00 +ATOM 305 H URA 101 13.115 8.679 12.119 1.00 0.00 +ATOM 306 H1 URA 101 13.871 10.045 11.364 1.00 0.00 +ATOM 307 H2 URA 101 10.610 10.359 13.893 1.00 0.00 +ATOM 308 H3 URA 101 11.280 8.866 13.345 1.00 0.00 +ATOM 309 C URA 102 4.982 2.206 3.220 1.00 0.00 +ATOM 310 O URA 102 5.191 1.424 4.109 1.00 0.00 +ATOM 311 N URA 102 3.704 2.474 2.923 1.00 0.00 +ATOM 312 N1 URA 102 5.799 2.124 2.051 1.00 0.00 +ATOM 313 H URA 102 3.085 1.940 3.514 1.00 0.00 +ATOM 314 H1 URA 102 3.426 2.528 1.948 1.00 0.00 +ATOM 315 H2 URA 102 6.724 1.671 2.157 1.00 0.00 +ATOM 316 H3 URA 102 5.482 2.475 1.142 1.00 0.00 +ATOM 317 C URA 103 15.802 2.955 0.656 1.00 0.00 +ATOM 318 O URA 103 0.106 2.790 15.576 1.00 0.00 +ATOM 319 N URA 103 0.348 3.925 1.437 1.00 0.00 +ATOM 320 N1 URA 103 14.506 2.611 1.007 1.00 0.00 +ATOM 321 H URA 103 15.898 4.320 2.180 1.00 0.00 +ATOM 322 H1 URA 103 1.148 4.354 1.000 1.00 0.00 +ATOM 323 H2 URA 103 14.126 2.975 1.865 1.00 0.00 +ATOM 324 H3 URA 103 14.105 1.753 0.668 1.00 0.00 +ATOM 325 C URA 104 10.985 11.613 5.779 1.00 0.00 +ATOM 326 O URA 104 10.221 12.239 5.009 1.00 0.00 +ATOM 327 N URA 104 12.203 11.048 5.289 1.00 0.00 +ATOM 328 N1 URA 104 10.535 11.211 7.056 1.00 0.00 +ATOM 329 H URA 104 12.861 10.635 5.855 1.00 0.00 +ATOM 330 H1 URA 104 12.461 11.159 4.287 1.00 0.00 +ATOM 331 H2 URA 104 9.724 11.764 7.364 1.00 0.00 +ATOM 332 H3 URA 104 11.049 10.579 7.643 1.00 0.00 +ATOM 333 C URA 105 11.831 5.882 10.219 1.00 0.00 +ATOM 334 O URA 105 12.738 6.050 11.005 1.00 0.00 +ATOM 335 N URA 105 12.022 5.132 9.049 1.00 0.00 +ATOM 336 N1 URA 105 10.842 6.801 10.151 1.00 0.00 +ATOM 337 H URA 105 11.250 4.862 8.466 1.00 0.00 +ATOM 338 H1 URA 105 12.822 4.523 9.021 1.00 0.00 +ATOM 339 H2 URA 105 10.679 7.398 10.952 1.00 0.00 +ATOM 340 H3 URA 105 10.344 6.935 9.299 1.00 0.00 +ATOM 341 C URA 106 0.387 7.510 7.219 1.00 0.00 +ATOM 342 O URA 106 1.600 7.467 7.396 1.00 0.00 +ATOM 343 N URA 106 15.913 7.772 5.955 1.00 0.00 +ATOM 344 N1 URA 106 15.733 7.965 8.305 1.00 0.00 +ATOM 345 H URA 106 14.916 7.915 5.870 1.00 0.00 +ATOM 346 H1 URA 106 0.391 7.638 5.110 1.00 0.00 +ATOM 347 H2 URA 106 0.025 7.767 9.218 1.00 0.00 +ATOM 348 H3 URA 106 14.927 8.586 8.112 1.00 0.00 +ATOM 349 C URA 107 7.932 13.122 7.250 1.00 0.00 +ATOM 350 O URA 107 8.187 14.300 7.379 1.00 0.00 +ATOM 351 N URA 107 7.351 12.598 6.093 1.00 0.00 +ATOM 352 N1 URA 107 7.590 12.448 8.370 1.00 0.00 +ATOM 353 H URA 107 7.565 13.105 5.244 1.00 0.00 +ATOM 354 H1 URA 107 7.252 11.599 6.039 1.00 0.00 +ATOM 355 H2 URA 107 6.986 11.653 8.255 1.00 0.00 +ATOM 356 H3 URA 107 7.929 12.779 9.259 1.00 0.00 +ATOM 357 C URA 108 5.811 14.548 0.721 1.00 0.00 +ATOM 358 O URA 108 6.858 15.025 1.117 1.00 0.00 +ATOM 359 N URA 108 4.549 15.086 1.001 1.00 0.00 +ATOM 360 N1 URA 108 5.901 13.815 15.623 1.00 0.00 +ATOM 361 H URA 108 4.417 16.028 1.367 1.00 0.00 +ATOM 362 H1 URA 108 3.781 14.468 0.792 1.00 0.00 +ATOM 363 H2 URA 108 5.396 13.962 14.766 1.00 0.00 +ATOM 364 H3 URA 108 6.772 13.321 15.507 1.00 0.00 +ATOM 365 C URA 109 13.327 10.260 1.781 1.00 0.00 +ATOM 366 O URA 109 13.494 11.349 2.302 1.00 0.00 +ATOM 367 N URA 109 13.561 9.088 2.438 1.00 0.00 +ATOM 368 N1 URA 109 12.239 10.244 0.864 1.00 0.00 +ATOM 369 H URA 109 12.862 8.375 2.349 1.00 0.00 +ATOM 370 H1 URA 109 14.003 9.197 3.331 1.00 0.00 +ATOM 371 H2 URA 109 11.904 11.072 0.388 1.00 0.00 +ATOM 372 H3 URA 109 11.687 9.371 0.776 1.00 0.00 +ATOM 373 C URA 110 15.630 6.511 14.395 1.00 0.00 +ATOM 374 O URA 110 15.814 7.366 15.252 1.00 0.00 +ATOM 375 N URA 110 14.427 6.377 13.778 1.00 0.00 +ATOM 376 N1 URA 110 0.596 6.307 13.533 1.00 0.00 +ATOM 377 H URA 110 13.660 6.993 13.998 1.00 0.00 +ATOM 378 H1 URA 110 14.484 6.024 12.843 1.00 0.00 +ATOM 379 H2 URA 110 1.538 6.494 13.871 1.00 0.00 +ATOM 380 H3 URA 110 0.383 5.910 12.628 1.00 0.00 +ATOM 381 C URA 111 0.133 10.121 12.307 1.00 0.00 +ATOM 382 O URA 111 0.511 9.332 11.464 1.00 0.00 +ATOM 383 N URA 111 15.920 9.787 13.605 1.00 0.00 +ATOM 384 N1 URA 111 15.724 11.407 11.982 1.00 0.00 +ATOM 385 H URA 111 0.159 10.510 14.262 1.00 0.00 +ATOM 386 H1 URA 111 15.843 8.768 13.846 1.00 0.00 +ATOM 387 H2 URA 111 15.956 11.726 11.061 1.00 0.00 +ATOM 388 H3 URA 111 15.244 11.930 12.728 1.00 0.00 +ATOM 389 C URA 112 8.268 8.564 4.668 1.00 0.00 +ATOM 390 O URA 112 7.465 9.155 5.409 1.00 0.00 +ATOM 391 N URA 112 8.909 9.310 3.674 1.00 0.00 +ATOM 392 N1 URA 112 8.041 7.256 4.398 1.00 0.00 +ATOM 393 H URA 112 9.213 10.252 3.906 1.00 0.00 +ATOM 394 H1 URA 112 9.550 8.839 3.027 1.00 0.00 +ATOM 395 H2 URA 112 8.762 6.703 3.911 1.00 0.00 +ATOM 396 H3 URA 112 7.450 6.794 5.037 1.00 0.00 +ATOM 397 C URA 113 14.707 13.343 7.603 1.00 0.00 +ATOM 398 O URA 113 15.281 13.172 8.700 1.00 0.00 +ATOM 399 N URA 113 14.657 12.478 6.512 1.00 0.00 +ATOM 400 N1 URA 113 13.522 14.158 7.555 1.00 0.00 +ATOM 401 H URA 113 15.088 11.546 6.647 1.00 0.00 +ATOM 402 H1 URA 113 14.076 12.797 5.734 1.00 0.00 +ATOM 403 H2 URA 113 12.832 14.040 6.837 1.00 0.00 +ATOM 404 H3 URA 113 13.607 15.002 8.097 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 4.25000 step= 8500 +REMARK THIS IS A SIMULATION BOX +CRYST1 16.065 16.065 16.065 90.00 90.00 90.00 P 1 1 +MODEL 18 +ATOM 1 O SLV 1 5.246 13.431 9.677 1.00 0.00 +ATOM 2 H SLV 1 4.359 13.468 10.100 1.00 0.00 +ATOM 3 H1 SLV 1 5.130 12.917 8.896 1.00 0.00 +ATOM 4 O SLV 2 10.207 13.325 14.859 1.00 0.00 +ATOM 5 H SLV 2 10.719 13.590 14.070 1.00 0.00 +ATOM 6 H1 SLV 2 10.213 14.168 15.371 1.00 0.00 +ATOM 7 O SLV 3 5.126 5.215 15.299 1.00 0.00 +ATOM 8 H SLV 3 4.434 5.836 14.935 1.00 0.00 +ATOM 9 H1 SLV 3 4.652 4.381 15.152 1.00 0.00 +ATOM 10 O SLV 4 15.416 12.976 14.925 1.00 0.00 +ATOM 11 H SLV 4 15.331 13.918 15.280 1.00 0.00 +ATOM 12 H1 SLV 4 16.055 12.638 15.565 1.00 0.00 +ATOM 13 O SLV 5 3.740 12.680 6.943 1.00 0.00 +ATOM 14 H SLV 5 4.355 12.512 6.228 1.00 0.00 +ATOM 15 H1 SLV 5 3.105 11.996 6.754 1.00 0.00 +ATOM 16 O SLV 6 14.960 5.159 10.702 1.00 0.00 +ATOM 17 H SLV 6 15.294 4.296 11.097 1.00 0.00 +ATOM 18 H1 SLV 6 14.001 5.205 10.948 1.00 0.00 +ATOM 19 O SLV 7 10.062 14.382 1.818 1.00 0.00 +ATOM 20 H SLV 7 10.417 13.795 2.500 1.00 0.00 +ATOM 21 H1 SLV 7 9.101 14.238 1.909 1.00 0.00 +ATOM 22 O SLV 8 13.403 6.879 5.487 1.00 0.00 +ATOM 23 H SLV 8 12.741 6.383 4.898 1.00 0.00 +ATOM 24 H1 SLV 8 14.221 6.338 5.302 1.00 0.00 +ATOM 25 O SLV 9 11.385 3.506 15.332 1.00 0.00 +ATOM 26 H SLV 9 12.089 3.568 14.665 1.00 0.00 +ATOM 27 H1 SLV 9 10.803 4.258 15.199 1.00 0.00 +ATOM 28 O SLV 10 1.513 1.007 4.211 1.00 0.00 +ATOM 29 H SLV 10 1.916 0.283 3.691 1.00 0.00 +ATOM 30 H1 SLV 10 0.585 0.677 4.353 1.00 0.00 +ATOM 31 O SLV 11 3.759 7.917 4.447 1.00 0.00 +ATOM 32 H SLV 11 4.487 7.308 4.244 1.00 0.00 +ATOM 33 H1 SLV 11 3.011 7.344 4.697 1.00 0.00 +ATOM 34 O SLV 12 12.746 1.557 3.346 1.00 0.00 +ATOM 35 H SLV 12 11.905 1.933 2.970 1.00 0.00 +ATOM 36 H1 SLV 12 13.128 1.029 2.594 1.00 0.00 +ATOM 37 O SLV 13 4.499 6.128 10.732 1.00 0.00 +ATOM 38 H SLV 13 5.203 6.743 10.921 1.00 0.00 +ATOM 39 H1 SLV 13 3.729 6.703 10.569 1.00 0.00 +ATOM 40 O SLV 14 11.215 7.185 2.360 1.00 0.00 +ATOM 41 H SLV 14 10.476 6.506 2.132 1.00 0.00 +ATOM 42 H1 SLV 14 11.746 7.070 1.497 1.00 0.00 +ATOM 43 O SLV 15 15.885 13.525 2.437 1.00 0.00 +ATOM 44 H SLV 15 15.747 12.645 2.153 1.00 0.00 +ATOM 45 H1 SLV 15 15.225 13.695 3.128 1.00 0.00 +ATOM 46 O SLV 16 5.144 1.450 15.428 1.00 0.00 +ATOM 47 H SLV 16 4.973 1.382 14.503 1.00 0.00 +ATOM 48 H1 SLV 16 4.493 2.115 15.812 1.00 0.00 +ATOM 49 O SLV 17 9.928 8.325 7.296 1.00 0.00 +ATOM 50 H SLV 17 8.984 8.283 7.623 1.00 0.00 +ATOM 51 H1 SLV 17 9.808 8.925 6.557 1.00 0.00 +ATOM 52 O SLV 18 5.532 5.789 2.070 1.00 0.00 +ATOM 53 H SLV 18 5.895 6.752 2.125 1.00 0.00 +ATOM 54 H1 SLV 18 5.645 5.542 1.143 1.00 0.00 +ATOM 55 O SLV 19 15.459 15.409 0.521 1.00 0.00 +ATOM 56 H SLV 19 15.636 14.698 1.236 1.00 0.00 +ATOM 57 H1 SLV 19 14.724 16.016 0.745 1.00 0.00 +ATOM 58 O SLV 20 5.394 8.908 11.349 1.00 0.00 +ATOM 59 H SLV 20 5.602 8.612 12.295 1.00 0.00 +ATOM 60 H1 SLV 20 5.429 9.910 11.432 1.00 0.00 +ATOM 61 O SLV 21 7.108 8.507 7.944 1.00 0.00 +ATOM 62 H SLV 21 7.075 7.617 8.353 1.00 0.00 +ATOM 63 H1 SLV 21 6.122 8.762 7.811 1.00 0.00 +ATOM 64 O SLV 22 9.934 15.577 8.630 1.00 0.00 +ATOM 65 H SLV 22 10.266 14.702 8.381 1.00 0.00 +ATOM 66 H1 SLV 22 9.070 15.356 9.091 1.00 0.00 +ATOM 67 O SLV 23 4.293 3.880 8.734 1.00 0.00 +ATOM 68 H SLV 23 3.300 3.909 8.837 1.00 0.00 +ATOM 69 H1 SLV 23 4.606 4.637 9.260 1.00 0.00 +ATOM 70 O SLV 24 4.246 11.602 0.880 1.00 0.00 +ATOM 71 H SLV 24 3.920 10.721 1.047 1.00 0.00 +ATOM 72 H1 SLV 24 4.412 12.033 1.783 1.00 0.00 +ATOM 73 O SLV 25 15.239 5.237 4.639 1.00 0.00 +ATOM 74 H SLV 25 0.065 5.043 4.917 1.00 0.00 +ATOM 75 H1 SLV 25 14.709 4.427 5.013 1.00 0.00 +ATOM 76 O SLV 26 6.271 1.937 7.086 1.00 0.00 +ATOM 77 H SLV 26 5.670 2.663 7.397 1.00 0.00 +ATOM 78 H1 SLV 26 5.973 1.834 6.152 1.00 0.00 +ATOM 79 O SLV 27 4.179 1.345 10.029 1.00 0.00 +ATOM 80 H SLV 27 4.247 2.072 9.362 1.00 0.00 +ATOM 81 H1 SLV 27 3.206 1.283 10.099 1.00 0.00 +ATOM 82 O SLV 28 10.894 2.669 6.368 1.00 0.00 +ATOM 83 H SLV 28 11.215 3.306 5.640 1.00 0.00 +ATOM 84 H1 SLV 28 11.226 1.781 6.080 1.00 0.00 +ATOM 85 O SLV 29 1.953 0.632 7.069 1.00 0.00 +ATOM 86 H SLV 29 1.809 15.764 7.194 1.00 0.00 +ATOM 87 H1 SLV 29 2.890 0.698 6.739 1.00 0.00 +ATOM 88 O SLV 30 14.795 0.919 14.014 1.00 0.00 +ATOM 89 H SLV 30 14.291 0.125 13.622 1.00 0.00 +ATOM 90 H1 SLV 30 15.034 0.506 14.849 1.00 0.00 +ATOM 91 O SLV 31 8.867 5.623 2.227 1.00 0.00 +ATOM 92 H SLV 31 8.182 6.260 1.999 1.00 0.00 +ATOM 93 H1 SLV 31 8.344 5.003 2.828 1.00 0.00 +ATOM 94 O SLV 32 1.500 3.458 5.522 1.00 0.00 +ATOM 95 H SLV 32 1.669 2.487 5.327 1.00 0.00 +ATOM 96 H1 SLV 32 2.350 3.808 5.307 1.00 0.00 +ATOM 97 O SLV 33 11.631 0.062 5.641 1.00 0.00 +ATOM 98 H SLV 33 12.051 0.431 4.842 1.00 0.00 +ATOM 99 H1 SLV 33 11.003 15.472 5.271 1.00 0.00 +ATOM 100 O SLV 34 7.472 15.584 10.369 1.00 0.00 +ATOM 101 H SLV 34 7.094 0.425 10.458 1.00 0.00 +ATOM 102 H1 SLV 34 6.652 15.032 10.310 1.00 0.00 +ATOM 103 O SLV 35 7.378 4.220 3.950 1.00 0.00 +ATOM 104 H SLV 35 7.651 3.437 4.394 1.00 0.00 +ATOM 105 H1 SLV 35 6.411 4.101 3.879 1.00 0.00 +ATOM 106 O SLV 36 11.241 13.908 11.984 1.00 0.00 +ATOM 107 H SLV 36 11.114 13.107 11.431 1.00 0.00 +ATOM 108 H1 SLV 36 10.302 14.115 12.058 1.00 0.00 +ATOM 109 O SLV 37 4.702 15.424 6.941 1.00 0.00 +ATOM 110 H SLV 37 4.429 14.514 6.679 1.00 0.00 +ATOM 111 H1 SLV 37 5.463 15.226 7.566 1.00 0.00 +ATOM 112 O SLV 38 7.648 4.981 13.728 1.00 0.00 +ATOM 113 H SLV 38 6.994 4.738 14.426 1.00 0.00 +ATOM 114 H1 SLV 38 7.998 4.095 13.415 1.00 0.00 +ATOM 115 O SLV 39 8.475 1.472 4.415 1.00 0.00 +ATOM 116 H SLV 39 8.743 0.906 5.195 1.00 0.00 +ATOM 117 H1 SLV 39 9.159 1.288 3.712 1.00 0.00 +ATOM 118 O SLV 40 1.248 10.399 3.239 1.00 0.00 +ATOM 119 H SLV 40 1.144 9.699 2.531 1.00 0.00 +ATOM 120 H1 SLV 40 1.551 11.141 2.717 1.00 0.00 +ATOM 121 O SLV 41 0.896 15.396 9.970 1.00 0.00 +ATOM 122 H SLV 41 1.428 0.155 10.006 1.00 0.00 +ATOM 123 H1 SLV 41 0.176 15.749 9.410 1.00 0.00 +ATOM 124 O SLV 42 8.028 0.244 15.024 1.00 0.00 +ATOM 125 H SLV 42 8.146 15.658 15.708 1.00 0.00 +ATOM 126 H1 SLV 42 7.114 0.603 15.099 1.00 0.00 +ATOM 127 O SLV 43 13.670 10.663 9.328 1.00 0.00 +ATOM 128 H SLV 43 13.381 9.985 8.711 1.00 0.00 +ATOM 129 H1 SLV 43 14.560 10.951 9.022 1.00 0.00 +ATOM 130 O SLV 44 12.360 15.981 0.853 1.00 0.00 +ATOM 131 H SLV 44 12.253 0.317 15.974 1.00 0.00 +ATOM 132 H1 SLV 44 12.017 15.095 0.717 1.00 0.00 +ATOM 133 O SLV 45 13.469 3.428 13.443 1.00 0.00 +ATOM 134 H SLV 45 13.801 2.613 13.895 1.00 0.00 +ATOM 135 H1 SLV 45 13.803 3.339 12.516 1.00 0.00 +ATOM 136 O SLV 46 4.391 14.644 12.894 1.00 0.00 +ATOM 137 H SLV 46 4.576 15.122 12.041 1.00 0.00 +ATOM 138 H1 SLV 46 4.971 15.195 13.420 1.00 0.00 +ATOM 139 O SLV 47 8.830 7.532 13.034 1.00 0.00 +ATOM 140 H SLV 47 8.283 6.683 12.854 1.00 0.00 +ATOM 141 H1 SLV 47 8.660 7.670 13.983 1.00 0.00 +ATOM 142 O SLV 48 8.203 2.268 12.943 1.00 0.00 +ATOM 143 H SLV 48 8.637 1.842 13.744 1.00 0.00 +ATOM 144 H1 SLV 48 8.678 1.995 12.087 1.00 0.00 +ATOM 145 O SLV 49 2.653 9.948 14.571 1.00 0.00 +ATOM 146 H SLV 49 2.614 9.411 13.720 1.00 0.00 +ATOM 147 H1 SLV 49 2.443 10.855 14.214 1.00 0.00 +ATOM 148 O SLV 50 15.397 1.508 7.681 1.00 0.00 +ATOM 149 H SLV 50 0.316 1.460 7.834 1.00 0.00 +ATOM 150 H1 SLV 50 15.302 0.985 6.843 1.00 0.00 +ATOM 151 O SLV 51 2.556 7.880 9.810 1.00 0.00 +ATOM 152 H SLV 51 2.330 7.475 8.940 1.00 0.00 +ATOM 153 H1 SLV 51 2.351 8.834 9.771 1.00 0.00 +ATOM 154 O SLV 52 10.608 11.874 10.129 1.00 0.00 +ATOM 155 H SLV 52 9.848 11.306 10.316 1.00 0.00 +ATOM 156 H1 SLV 52 11.269 11.226 9.861 1.00 0.00 +ATOM 157 O SLV 53 13.961 14.597 12.761 1.00 0.00 +ATOM 158 H SLV 53 13.873 13.610 12.925 1.00 0.00 +ATOM 159 H1 SLV 53 13.070 14.789 12.356 1.00 0.00 +ATOM 160 O SLV 54 11.206 6.566 13.897 1.00 0.00 +ATOM 161 H SLV 54 10.323 6.798 13.543 1.00 0.00 +ATOM 162 H1 SLV 54 11.635 6.031 13.240 1.00 0.00 +ATOM 163 O SLV 55 7.432 11.343 2.249 1.00 0.00 +ATOM 164 H SLV 55 6.945 12.164 2.039 1.00 0.00 +ATOM 165 H1 SLV 55 7.334 10.904 1.376 1.00 0.00 +ATOM 166 O SLV 56 2.234 14.817 2.985 1.00 0.00 +ATOM 167 H SLV 56 1.360 14.455 2.905 1.00 0.00 +ATOM 168 H1 SLV 56 2.717 14.168 3.567 1.00 0.00 +ATOM 169 O SLV 57 11.744 4.551 4.387 1.00 0.00 +ATOM 170 H SLV 57 11.307 4.545 3.490 1.00 0.00 +ATOM 171 H1 SLV 57 12.611 4.108 4.224 1.00 0.00 +ATOM 172 O SLV 58 1.181 1.993 9.996 1.00 0.00 +ATOM 173 H SLV 58 0.856 2.083 10.945 1.00 0.00 +ATOM 174 H1 SLV 58 0.845 2.898 9.611 1.00 0.00 +ATOM 175 O SLV 59 7.386 5.702 8.359 1.00 0.00 +ATOM 176 H SLV 59 8.271 5.655 7.858 1.00 0.00 +ATOM 177 H1 SLV 59 7.172 4.793 8.288 1.00 0.00 +ATOM 178 O SLV 60 5.698 11.791 12.159 1.00 0.00 +ATOM 179 H SLV 60 5.627 12.344 11.375 1.00 0.00 +ATOM 180 H1 SLV 60 4.850 11.887 12.687 1.00 0.00 +ATOM 181 O SLV 61 9.600 5.125 6.949 1.00 0.00 +ATOM 182 H SLV 61 9.613 4.285 6.476 1.00 0.00 +ATOM 183 H1 SLV 61 10.281 5.686 6.520 1.00 0.00 +ATOM 184 O SLV 62 0.907 7.448 2.056 1.00 0.00 +ATOM 185 H SLV 62 1.351 6.827 2.667 1.00 0.00 +ATOM 186 H1 SLV 62 0.757 6.804 1.320 1.00 0.00 +ATOM 187 O SLV 63 1.562 4.755 8.967 1.00 0.00 +ATOM 188 H SLV 63 0.753 5.024 9.443 1.00 0.00 +ATOM 189 H1 SLV 63 1.364 4.986 8.067 1.00 0.00 +ATOM 190 O SLV 64 7.072 8.064 2.006 1.00 0.00 +ATOM 191 H SLV 64 7.430 8.346 1.129 1.00 0.00 +ATOM 192 H1 SLV 64 7.568 8.588 2.714 1.00 0.00 +ATOM 193 O SLV 65 2.326 10.596 6.153 1.00 0.00 +ATOM 194 H SLV 65 1.556 10.406 5.575 1.00 0.00 +ATOM 195 H1 SLV 65 3.016 10.085 5.752 1.00 0.00 +ATOM 196 O SLV 66 11.039 0.126 14.381 1.00 0.00 +ATOM 197 H SLV 66 11.030 0.895 13.736 1.00 0.00 +ATOM 198 H1 SLV 66 10.126 0.266 14.698 1.00 0.00 +ATOM 199 O SLV 67 8.595 14.092 12.511 1.00 0.00 +ATOM 200 H SLV 67 8.214 14.618 11.784 1.00 0.00 +ATOM 201 H1 SLV 67 8.463 14.713 13.281 1.00 0.00 +ATOM 202 O SLV 68 0.082 2.941 12.398 1.00 0.00 +ATOM 203 H SLV 68 15.890 3.353 13.216 1.00 0.00 +ATOM 204 H1 SLV 68 15.604 2.096 12.506 1.00 0.00 +ATOM 205 O SLV 69 4.549 9.210 7.774 1.00 0.00 +ATOM 206 H SLV 69 4.116 9.792 8.413 1.00 0.00 +ATOM 207 H1 SLV 69 3.889 8.546 7.542 1.00 0.00 +ATOM 208 O SLV 70 3.057 3.257 15.461 1.00 0.00 +ATOM 209 H SLV 70 2.089 3.385 15.646 1.00 0.00 +ATOM 210 H1 SLV 70 2.911 3.093 14.519 1.00 0.00 +ATOM 211 O SLV 71 4.324 8.564 1.895 1.00 0.00 +ATOM 212 H SLV 71 5.266 8.574 2.086 1.00 0.00 +ATOM 213 H1 SLV 71 4.037 8.340 2.813 1.00 0.00 +ATOM 214 O SLV 72 13.695 14.201 4.028 1.00 0.00 +ATOM 215 H SLV 72 13.365 13.907 3.100 1.00 0.00 +ATOM 216 H1 SLV 72 13.456 13.412 4.540 1.00 0.00 +ATOM 217 O SLV 73 10.446 2.872 1.953 1.00 0.00 +ATOM 218 H SLV 73 10.715 3.050 0.987 1.00 0.00 +ATOM 219 H1 SLV 73 9.956 3.703 2.113 1.00 0.00 +ATOM 220 O SLV 74 0.796 14.811 12.616 1.00 0.00 +ATOM 221 H SLV 74 1.021 14.911 11.643 1.00 0.00 +ATOM 222 H1 SLV 74 15.885 14.750 12.611 1.00 0.00 +ATOM 223 O SLV 75 10.848 2.050 12.150 1.00 0.00 +ATOM 224 H SLV 75 10.495 2.164 11.242 1.00 0.00 +ATOM 225 H1 SLV 75 11.247 2.970 12.304 1.00 0.00 +ATOM 226 O SLV 76 12.470 0.105 9.999 1.00 0.00 +ATOM 227 H SLV 76 12.203 15.415 10.471 1.00 0.00 +ATOM 228 H1 SLV 76 11.718 0.370 9.405 1.00 0.00 +ATOM 229 O SLV 77 14.264 2.364 10.163 1.00 0.00 +ATOM 230 H SLV 77 13.549 1.593 10.088 1.00 0.00 +ATOM 231 H1 SLV 77 14.815 2.169 9.387 1.00 0.00 +ATOM 232 O SLV 78 8.294 11.606 14.802 1.00 0.00 +ATOM 233 H SLV 78 9.106 12.162 14.860 1.00 0.00 +ATOM 234 H1 SLV 78 7.975 11.982 13.938 1.00 0.00 +ATOM 235 O SLV 79 14.820 0.463 5.303 1.00 0.00 +ATOM 236 H SLV 79 14.275 15.778 4.886 1.00 0.00 +ATOM 237 H1 SLV 79 14.481 1.331 4.922 1.00 0.00 +ATOM 238 O SLV 80 5.805 5.929 6.033 1.00 0.00 +ATOM 239 H SLV 80 6.438 5.408 5.556 1.00 0.00 +ATOM 240 H1 SLV 80 5.897 5.860 6.980 1.00 0.00 +ATOM 241 O SLV 81 1.340 11.460 0.274 1.00 0.00 +ATOM 242 H SLV 81 1.599 10.653 15.843 1.00 0.00 +ATOM 243 H1 SLV 81 2.204 11.926 0.367 1.00 0.00 +ATOM 244 O SLV 82 2.975 7.994 12.742 1.00 0.00 +ATOM 245 H SLV 82 3.692 7.703 12.066 1.00 0.00 +ATOM 246 H1 SLV 82 2.223 8.430 12.235 1.00 0.00 +ATOM 247 O SLV 83 3.144 7.133 15.356 1.00 0.00 +ATOM 248 H SLV 83 3.259 7.843 15.976 1.00 0.00 +ATOM 249 H1 SLV 83 2.910 7.502 14.468 1.00 0.00 +ATOM 250 O SLV 84 9.639 2.155 9.284 1.00 0.00 +ATOM 251 H SLV 84 10.099 2.693 8.679 1.00 0.00 +ATOM 252 H1 SLV 84 9.728 1.267 8.936 1.00 0.00 +ATOM 253 O SLV 85 8.163 10.289 11.048 1.00 0.00 +ATOM 254 H SLV 85 7.392 10.839 11.278 1.00 0.00 +ATOM 255 H1 SLV 85 8.219 9.632 11.762 1.00 0.00 +ATOM 256 O SLV 86 13.792 3.302 6.079 1.00 0.00 +ATOM 257 H SLV 86 14.430 2.610 6.397 1.00 0.00 +ATOM 258 H1 SLV 86 13.008 3.237 6.664 1.00 0.00 +ATOM 259 O SLV 87 3.646 3.839 12.607 1.00 0.00 +ATOM 260 H SLV 87 3.474 4.685 12.135 1.00 0.00 +ATOM 261 H1 SLV 87 3.477 3.074 12.012 1.00 0.00 +ATOM 262 O SLV 88 2.256 10.718 9.296 1.00 0.00 +ATOM 263 H SLV 88 1.847 10.948 10.127 1.00 0.00 +ATOM 264 H1 SLV 88 1.674 11.024 8.533 1.00 0.00 +ATOM 265 O SLV 89 1.933 0.968 14.168 1.00 0.00 +ATOM 266 H SLV 89 1.579 0.107 13.789 1.00 0.00 +ATOM 267 H1 SLV 89 1.224 1.250 14.811 1.00 0.00 +ATOM 268 O SLV 90 5.687 15.081 4.008 1.00 0.00 +ATOM 269 H SLV 90 6.376 15.027 3.303 1.00 0.00 +ATOM 270 H1 SLV 90 6.049 15.774 4.593 1.00 0.00 +ATOM 271 O SLV 91 12.534 8.498 7.546 1.00 0.00 +ATOM 272 H SLV 91 11.603 8.314 7.693 1.00 0.00 +ATOM 273 H1 SLV 91 12.664 7.918 6.726 1.00 0.00 +ATOM 274 O SLV 92 2.463 5.470 3.169 1.00 0.00 +ATOM 275 H SLV 92 3.244 5.216 3.698 1.00 0.00 +ATOM 276 H1 SLV 92 2.809 5.589 2.255 1.00 0.00 +ATOM 277 O SLV 93 5.530 1.075 12.605 1.00 0.00 +ATOM 278 H SLV 93 5.168 1.386 11.731 1.00 0.00 +ATOM 279 H1 SLV 93 6.223 1.765 12.738 1.00 0.00 +ATOM 280 O SLV 94 8.075 9.063 15.354 1.00 0.00 +ATOM 281 H SLV 94 7.245 8.890 14.825 1.00 0.00 +ATOM 282 H1 SLV 94 8.283 10.057 15.298 1.00 0.00 +ATOM 283 O SLV 95 4.857 12.348 3.427 1.00 0.00 +ATOM 284 H SLV 95 5.451 13.118 3.610 1.00 0.00 +ATOM 285 H1 SLV 95 5.108 11.606 4.064 1.00 0.00 +ATOM 286 O SLV 96 5.868 7.809 14.163 1.00 0.00 +ATOM 287 H SLV 96 6.051 6.827 14.296 1.00 0.00 +ATOM 288 H1 SLV 96 5.235 8.037 14.845 1.00 0.00 +ATOM 289 O SLV 97 8.118 15.759 6.308 1.00 0.00 +ATOM 290 H SLV 97 7.413 0.209 6.683 1.00 0.00 +ATOM 291 H1 SLV 97 8.534 15.236 7.027 1.00 0.00 +ATOM 292 O SLV 98 12.807 6.960 0.181 1.00 0.00 +ATOM 293 H SLV 98 12.445 6.633 15.380 1.00 0.00 +ATOM 294 H1 SLV 98 13.763 6.982 16.020 1.00 0.00 +ATOM 295 O SLV 99 5.435 10.631 5.480 1.00 0.00 +ATOM 296 H SLV 99 6.186 10.128 5.042 1.00 0.00 +ATOM 297 H1 SLV 99 5.064 9.988 6.158 1.00 0.00 +ATOM 298 O SLV 100 2.679 12.605 13.344 1.00 0.00 +ATOM 299 H SLV 100 1.765 13.013 13.390 1.00 0.00 +ATOM 300 H1 SLV 100 3.282 13.422 13.174 1.00 0.00 +ATOM 301 C URA 101 12.111 10.219 13.148 1.00 0.00 +ATOM 302 O URA 101 12.891 11.133 13.021 1.00 0.00 +ATOM 303 N URA 101 12.039 9.287 12.136 1.00 0.00 +ATOM 304 N1 URA 101 11.007 10.290 13.975 1.00 0.00 +ATOM 305 H URA 101 11.594 8.425 12.276 1.00 0.00 +ATOM 306 H1 URA 101 12.695 9.444 11.368 1.00 0.00 +ATOM 307 H2 URA 101 10.897 11.183 14.438 1.00 0.00 +ATOM 308 H3 URA 101 10.231 9.610 13.933 1.00 0.00 +ATOM 309 C URA 102 4.714 2.152 3.139 1.00 0.00 +ATOM 310 O URA 102 4.668 2.755 4.225 1.00 0.00 +ATOM 311 N URA 102 3.583 2.149 2.324 1.00 0.00 +ATOM 312 N1 URA 102 5.920 1.912 2.485 1.00 0.00 +ATOM 313 H URA 102 2.688 1.999 2.759 1.00 0.00 +ATOM 314 H1 URA 102 3.714 1.998 1.337 1.00 0.00 +ATOM 315 H2 URA 102 6.802 1.697 2.938 1.00 0.00 +ATOM 316 H3 URA 102 5.810 1.633 1.525 1.00 0.00 +ATOM 317 C URA 103 15.381 3.756 0.735 1.00 0.00 +ATOM 318 O URA 103 15.881 3.732 15.690 1.00 0.00 +ATOM 319 N URA 103 0.006 4.378 1.784 1.00 0.00 +ATOM 320 N1 URA 103 14.020 3.718 0.944 1.00 0.00 +ATOM 321 H URA 103 15.575 4.661 2.653 1.00 0.00 +ATOM 322 H1 URA 103 0.976 4.662 1.804 1.00 0.00 +ATOM 323 H2 URA 103 13.657 4.108 1.811 1.00 0.00 +ATOM 324 H3 URA 103 13.460 3.658 0.107 1.00 0.00 +ATOM 325 C URA 104 11.177 11.936 5.196 1.00 0.00 +ATOM 326 O URA 104 10.658 12.332 4.161 1.00 0.00 +ATOM 327 N URA 104 12.149 10.937 5.228 1.00 0.00 +ATOM 328 N1 URA 104 10.826 12.301 6.402 1.00 0.00 +ATOM 329 H URA 104 12.064 10.241 5.992 1.00 0.00 +ATOM 330 H1 URA 104 12.710 10.731 4.440 1.00 0.00 +ATOM 331 H2 URA 104 9.940 12.693 6.568 1.00 0.00 +ATOM 332 H3 URA 104 11.347 11.917 7.196 1.00 0.00 +ATOM 333 C URA 105 11.408 5.380 10.454 1.00 0.00 +ATOM 334 O URA 105 11.971 4.935 11.447 1.00 0.00 +ATOM 335 N URA 105 12.040 5.278 9.255 1.00 0.00 +ATOM 336 N1 URA 105 10.484 6.449 10.634 1.00 0.00 +ATOM 337 H URA 105 11.580 5.839 8.553 1.00 0.00 +ATOM 338 H1 URA 105 13.055 5.174 9.251 1.00 0.00 +ATOM 339 H2 URA 105 10.105 6.592 11.549 1.00 0.00 +ATOM 340 H3 URA 105 10.076 6.988 9.838 1.00 0.00 +ATOM 341 C URA 106 0.595 7.593 6.928 1.00 0.00 +ATOM 342 O URA 106 1.758 7.423 7.246 1.00 0.00 +ATOM 343 N URA 106 0.208 8.102 5.674 1.00 0.00 +ATOM 344 N1 URA 106 15.749 7.970 7.936 1.00 0.00 +ATOM 345 H URA 106 15.277 8.126 5.469 1.00 0.00 +ATOM 346 H1 URA 106 0.945 8.248 4.992 1.00 0.00 +ATOM 347 H2 URA 106 15.837 7.648 8.896 1.00 0.00 +ATOM 348 H3 URA 106 14.926 8.496 7.692 1.00 0.00 +ATOM 349 C URA 107 7.637 12.569 7.322 1.00 0.00 +ATOM 350 O URA 107 7.605 13.556 8.022 1.00 0.00 +ATOM 351 N URA 107 7.490 12.669 5.953 1.00 0.00 +ATOM 352 N1 URA 107 7.355 11.361 7.942 1.00 0.00 +ATOM 353 H URA 107 7.261 13.596 5.627 1.00 0.00 +ATOM 354 H1 URA 107 7.352 11.869 5.349 1.00 0.00 +ATOM 355 H2 URA 107 7.206 10.592 7.305 1.00 0.00 +ATOM 356 H3 URA 107 7.832 11.095 8.803 1.00 0.00 +ATOM 357 C URA 108 6.177 14.436 0.608 1.00 0.00 +ATOM 358 O URA 108 7.086 14.445 1.428 1.00 0.00 +ATOM 359 N URA 108 4.864 14.741 1.028 1.00 0.00 +ATOM 360 N1 URA 108 6.320 13.443 15.700 1.00 0.00 +ATOM 361 H URA 108 4.648 14.767 2.010 1.00 0.00 +ATOM 362 H1 URA 108 4.092 14.423 0.453 1.00 0.00 +ATOM 363 H2 URA 108 5.465 12.893 15.545 1.00 0.00 +ATOM 364 H3 URA 108 7.221 13.011 15.564 1.00 0.00 +ATOM 365 C URA 109 12.769 10.877 2.000 1.00 0.00 +ATOM 366 O URA 109 13.357 11.856 2.456 1.00 0.00 +ATOM 367 N URA 109 13.260 9.553 2.218 1.00 0.00 +ATOM 368 N1 URA 109 11.505 11.025 1.546 1.00 0.00 +ATOM 369 H URA 109 12.752 8.669 2.062 1.00 0.00 +ATOM 370 H1 URA 109 14.139 9.485 2.730 1.00 0.00 +ATOM 371 H2 URA 109 11.284 11.951 1.186 1.00 0.00 +ATOM 372 H3 URA 109 11.068 10.209 1.227 1.00 0.00 +ATOM 373 C URA 110 15.542 6.440 13.995 1.00 0.00 +ATOM 374 O URA 110 15.325 6.845 15.101 1.00 0.00 +ATOM 375 N URA 110 14.876 7.005 12.883 1.00 0.00 +ATOM 376 N1 URA 110 0.716 5.926 13.690 1.00 0.00 +ATOM 377 H URA 110 14.334 7.832 13.156 1.00 0.00 +ATOM 378 H1 URA 110 15.279 6.826 11.973 1.00 0.00 +ATOM 379 H2 URA 110 1.398 5.841 14.420 1.00 0.00 +ATOM 380 H3 URA 110 1.087 5.824 12.746 1.00 0.00 +ATOM 381 C URA 111 15.776 10.572 12.372 1.00 0.00 +ATOM 382 O URA 111 0.572 9.865 11.803 1.00 0.00 +ATOM 383 N URA 111 15.478 10.131 13.682 1.00 0.00 +ATOM 384 N1 URA 111 15.739 11.914 12.085 1.00 0.00 +ATOM 385 H URA 111 15.062 10.756 14.346 1.00 0.00 +ATOM 386 H1 URA 111 15.819 9.275 14.032 1.00 0.00 +ATOM 387 H2 URA 111 0.328 12.300 11.392 1.00 0.00 +ATOM 388 H3 URA 111 15.550 12.541 12.839 1.00 0.00 +ATOM 389 C URA 112 8.696 8.662 4.537 1.00 0.00 +ATOM 390 O URA 112 7.601 9.107 4.658 1.00 0.00 +ATOM 391 N URA 112 9.533 9.192 3.592 1.00 0.00 +ATOM 392 N1 URA 112 8.868 7.311 4.654 1.00 0.00 +ATOM 393 H URA 112 9.253 10.046 3.135 1.00 0.00 +ATOM 394 H1 URA 112 10.274 8.580 3.307 1.00 0.00 +ATOM 395 H2 URA 112 9.695 6.887 4.334 1.00 0.00 +ATOM 396 H3 URA 112 8.067 6.737 4.990 1.00 0.00 +ATOM 397 C URA 113 15.535 13.182 7.825 1.00 0.00 +ATOM 398 O URA 113 15.728 12.011 7.892 1.00 0.00 +ATOM 399 N URA 113 0.525 13.861 7.298 1.00 0.00 +ATOM 400 N1 URA 113 14.256 13.510 7.437 1.00 0.00 +ATOM 401 H URA 113 1.403 13.437 7.242 1.00 0.00 +ATOM 402 H1 URA 113 0.424 14.748 6.797 1.00 0.00 +ATOM 403 H2 URA 113 14.229 14.377 6.908 1.00 0.00 +ATOM 404 H3 URA 113 13.402 13.271 7.898 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 4.50000 step= 9000 +REMARK THIS IS A SIMULATION BOX +CRYST1 16.065 16.065 16.065 90.00 90.00 90.00 P 1 1 +MODEL 19 +ATOM 1 O SLV 1 4.524 12.101 10.041 1.00 0.00 +ATOM 2 H SLV 1 3.670 11.820 9.664 1.00 0.00 +ATOM 3 H1 SLV 1 4.922 12.632 9.351 1.00 0.00 +ATOM 4 O SLV 2 10.300 13.730 14.781 1.00 0.00 +ATOM 5 H SLV 2 11.146 13.371 14.363 1.00 0.00 +ATOM 6 H1 SLV 2 10.281 14.713 14.508 1.00 0.00 +ATOM 7 O SLV 3 5.229 4.969 15.688 1.00 0.00 +ATOM 8 H SLV 3 4.382 5.384 15.349 1.00 0.00 +ATOM 9 H1 SLV 3 5.108 4.022 15.670 1.00 0.00 +ATOM 10 O SLV 4 14.963 13.038 15.089 1.00 0.00 +ATOM 11 H SLV 4 15.133 14.004 15.396 1.00 0.00 +ATOM 12 H1 SLV 4 15.022 12.470 15.862 1.00 0.00 +ATOM 13 O SLV 5 4.017 12.248 6.859 1.00 0.00 +ATOM 14 H SLV 5 4.975 11.953 6.856 1.00 0.00 +ATOM 15 H1 SLV 5 3.481 11.413 6.601 1.00 0.00 +ATOM 16 O SLV 6 15.126 4.791 9.810 1.00 0.00 +ATOM 17 H SLV 6 15.503 3.950 10.122 1.00 0.00 +ATOM 18 H1 SLV 6 14.217 4.529 9.653 1.00 0.00 +ATOM 19 O SLV 7 10.000 15.121 2.717 1.00 0.00 +ATOM 20 H SLV 7 10.262 14.489 3.395 1.00 0.00 +ATOM 21 H1 SLV 7 9.043 14.935 2.579 1.00 0.00 +ATOM 22 O SLV 8 12.968 7.779 4.536 1.00 0.00 +ATOM 23 H SLV 8 12.447 7.493 3.716 1.00 0.00 +ATOM 24 H1 SLV 8 13.500 7.000 4.720 1.00 0.00 +ATOM 25 O SLV 9 10.571 4.021 15.795 1.00 0.00 +ATOM 26 H SLV 9 11.407 3.762 15.295 1.00 0.00 +ATOM 27 H1 SLV 9 9.828 3.905 15.158 1.00 0.00 +ATOM 28 O SLV 10 1.730 0.150 5.004 1.00 0.00 +ATOM 29 H SLV 10 2.022 15.644 4.233 1.00 0.00 +ATOM 30 H1 SLV 10 0.772 15.945 5.145 1.00 0.00 +ATOM 31 O SLV 11 3.331 7.294 3.835 1.00 0.00 +ATOM 32 H SLV 11 3.971 7.472 4.615 1.00 0.00 +ATOM 33 H1 SLV 11 2.425 7.345 4.245 1.00 0.00 +ATOM 34 O SLV 12 13.140 1.420 3.023 1.00 0.00 +ATOM 35 H SLV 12 12.383 2.004 2.737 1.00 0.00 +ATOM 36 H1 SLV 12 13.023 0.659 2.437 1.00 0.00 +ATOM 37 O SLV 13 4.625 6.104 10.215 1.00 0.00 +ATOM 38 H SLV 13 5.394 6.692 10.238 1.00 0.00 +ATOM 39 H1 SLV 13 3.860 6.735 10.269 1.00 0.00 +ATOM 40 O SLV 14 11.310 6.965 2.255 1.00 0.00 +ATOM 41 H SLV 14 10.502 6.441 2.204 1.00 0.00 +ATOM 42 H1 SLV 14 11.770 7.014 1.452 1.00 0.00 +ATOM 43 O SLV 15 0.244 13.604 2.318 1.00 0.00 +ATOM 44 H SLV 15 0.559 12.788 1.805 1.00 0.00 +ATOM 45 H1 SLV 15 15.319 13.482 2.378 1.00 0.00 +ATOM 46 O SLV 16 5.289 1.362 15.071 1.00 0.00 +ATOM 47 H SLV 16 5.400 1.646 14.177 1.00 0.00 +ATOM 48 H1 SLV 16 4.487 1.972 15.270 1.00 0.00 +ATOM 49 O SLV 17 10.028 9.759 8.762 1.00 0.00 +ATOM 50 H SLV 17 9.360 9.910 9.504 1.00 0.00 +ATOM 51 H1 SLV 17 9.442 9.323 8.131 1.00 0.00 +ATOM 52 O SLV 18 5.854 5.334 2.295 1.00 0.00 +ATOM 53 H SLV 18 5.762 6.273 2.539 1.00 0.00 +ATOM 54 H1 SLV 18 5.948 5.381 1.321 1.00 0.00 +ATOM 55 O SLV 19 15.248 15.793 15.985 1.00 0.00 +ATOM 56 H SLV 19 16.054 15.818 0.529 1.00 0.00 +ATOM 57 H1 SLV 19 14.548 15.853 0.620 1.00 0.00 +ATOM 58 O SLV 20 4.920 8.972 10.752 1.00 0.00 +ATOM 59 H SLV 20 4.683 8.588 11.625 1.00 0.00 +ATOM 60 H1 SLV 20 4.939 9.948 10.867 1.00 0.00 +ATOM 61 O SLV 21 7.842 7.920 8.054 1.00 0.00 +ATOM 62 H SLV 21 7.425 7.091 7.768 1.00 0.00 +ATOM 63 H1 SLV 21 7.318 8.551 7.463 1.00 0.00 +ATOM 64 O SLV 22 9.491 14.282 9.084 1.00 0.00 +ATOM 65 H SLV 22 10.202 13.648 8.930 1.00 0.00 +ATOM 66 H1 SLV 22 9.418 14.288 10.043 1.00 0.00 +ATOM 67 O SLV 23 4.736 3.536 8.502 1.00 0.00 +ATOM 68 H SLV 23 3.739 3.741 8.503 1.00 0.00 +ATOM 69 H1 SLV 23 5.083 4.174 9.183 1.00 0.00 +ATOM 70 O SLV 24 3.735 11.385 1.352 1.00 0.00 +ATOM 71 H SLV 24 4.084 10.482 1.410 1.00 0.00 +ATOM 72 H1 SLV 24 3.945 11.794 2.235 1.00 0.00 +ATOM 73 O SLV 25 14.122 5.242 4.953 1.00 0.00 +ATOM 74 H SLV 25 15.000 5.013 4.749 1.00 0.00 +ATOM 75 H1 SLV 25 13.724 4.532 5.551 1.00 0.00 +ATOM 76 O SLV 26 6.154 2.601 6.585 1.00 0.00 +ATOM 77 H SLV 26 5.473 2.886 7.275 1.00 0.00 +ATOM 78 H1 SLV 26 5.680 2.684 5.750 1.00 0.00 +ATOM 79 O SLV 27 4.261 0.997 9.386 1.00 0.00 +ATOM 80 H SLV 27 4.408 1.825 8.837 1.00 0.00 +ATOM 81 H1 SLV 27 3.625 1.219 10.089 1.00 0.00 +ATOM 82 O SLV 28 10.251 2.447 6.968 1.00 0.00 +ATOM 83 H SLV 28 9.710 2.614 6.097 1.00 0.00 +ATOM 84 H1 SLV 28 10.616 1.559 6.721 1.00 0.00 +ATOM 85 O SLV 29 1.824 0.779 7.599 1.00 0.00 +ATOM 86 H SLV 29 2.578 0.169 7.647 1.00 0.00 +ATOM 87 H1 SLV 29 1.705 0.783 6.612 1.00 0.00 +ATOM 88 O SLV 30 14.423 1.024 13.788 1.00 0.00 +ATOM 89 H SLV 30 14.112 0.230 13.332 1.00 0.00 +ATOM 90 H1 SLV 30 14.738 0.575 14.583 1.00 0.00 +ATOM 91 O SLV 31 9.282 5.289 2.576 1.00 0.00 +ATOM 92 H SLV 31 8.683 5.873 2.013 1.00 0.00 +ATOM 93 H1 SLV 31 8.720 4.723 3.178 1.00 0.00 +ATOM 94 O SLV 32 2.171 3.313 5.274 1.00 0.00 +ATOM 95 H SLV 32 2.218 2.312 5.110 1.00 0.00 +ATOM 96 H1 SLV 32 2.634 3.701 4.531 1.00 0.00 +ATOM 97 O SLV 33 11.274 0.500 5.149 1.00 0.00 +ATOM 98 H SLV 33 11.674 0.613 4.261 1.00 0.00 +ATOM 99 H1 SLV 33 11.493 15.637 5.425 1.00 0.00 +ATOM 100 O SLV 34 7.183 15.782 9.578 1.00 0.00 +ATOM 101 H SLV 34 6.445 16.063 8.978 1.00 0.00 +ATOM 102 H1 SLV 34 7.579 14.970 9.174 1.00 0.00 +ATOM 103 O SLV 35 7.138 5.037 4.980 1.00 0.00 +ATOM 104 H SLV 35 7.066 4.066 5.175 1.00 0.00 +ATOM 105 H1 SLV 35 6.474 5.231 4.234 1.00 0.00 +ATOM 106 O SLV 36 11.437 13.864 11.728 1.00 0.00 +ATOM 107 H SLV 36 11.244 13.232 10.980 1.00 0.00 +ATOM 108 H1 SLV 36 10.533 14.178 12.080 1.00 0.00 +ATOM 109 O SLV 37 3.991 14.958 7.393 1.00 0.00 +ATOM 110 H SLV 37 3.701 14.024 7.272 1.00 0.00 +ATOM 111 H1 SLV 37 4.645 14.936 8.144 1.00 0.00 +ATOM 112 O SLV 38 6.928 5.909 13.533 1.00 0.00 +ATOM 113 H SLV 38 6.528 5.789 14.389 1.00 0.00 +ATOM 114 H1 SLV 38 7.244 5.024 13.222 1.00 0.00 +ATOM 115 O SLV 39 8.843 2.590 4.502 1.00 0.00 +ATOM 116 H SLV 39 8.699 1.668 4.813 1.00 0.00 +ATOM 117 H1 SLV 39 9.143 2.532 3.557 1.00 0.00 +ATOM 118 O SLV 40 0.404 9.956 3.217 1.00 0.00 +ATOM 119 H SLV 40 0.112 9.400 2.492 1.00 0.00 +ATOM 120 H1 SLV 40 15.897 10.736 3.395 1.00 0.00 +ATOM 121 O SLV 41 0.522 15.968 10.322 1.00 0.00 +ATOM 122 H SLV 41 1.369 0.372 10.104 1.00 0.00 +ATOM 123 H1 SLV 41 15.928 0.599 10.378 1.00 0.00 +ATOM 124 O SLV 42 7.903 1.058 15.546 1.00 0.00 +ATOM 125 H SLV 42 8.278 0.166 15.755 1.00 0.00 +ATOM 126 H1 SLV 42 6.933 0.908 15.750 1.00 0.00 +ATOM 127 O SLV 43 13.896 10.302 8.965 1.00 0.00 +ATOM 128 H SLV 43 13.623 9.618 8.294 1.00 0.00 +ATOM 129 H1 SLV 43 14.621 9.860 9.492 1.00 0.00 +ATOM 130 O SLV 44 12.155 15.432 0.936 1.00 0.00 +ATOM 131 H SLV 44 12.015 15.526 16.006 1.00 0.00 +ATOM 132 H1 SLV 44 11.266 15.571 1.314 1.00 0.00 +ATOM 133 O SLV 45 12.867 3.342 14.174 1.00 0.00 +ATOM 134 H SLV 45 13.423 2.536 14.099 1.00 0.00 +ATOM 135 H1 SLV 45 12.685 3.510 13.215 1.00 0.00 +ATOM 136 O SLV 46 4.291 14.957 14.315 1.00 0.00 +ATOM 137 H SLV 46 5.115 14.840 13.801 1.00 0.00 +ATOM 138 H1 SLV 46 4.386 15.788 14.801 1.00 0.00 +ATOM 139 O SLV 47 9.420 7.419 13.357 1.00 0.00 +ATOM 140 H SLV 47 8.718 6.860 12.944 1.00 0.00 +ATOM 141 H1 SLV 47 8.911 8.032 13.912 1.00 0.00 +ATOM 142 O SLV 48 8.278 3.318 13.845 1.00 0.00 +ATOM 143 H SLV 48 8.144 2.781 14.658 1.00 0.00 +ATOM 144 H1 SLV 48 8.890 2.664 13.446 1.00 0.00 +ATOM 145 O SLV 49 2.744 9.854 14.674 1.00 0.00 +ATOM 146 H SLV 49 3.192 9.899 15.536 1.00 0.00 +ATOM 147 H1 SLV 49 2.850 10.756 14.331 1.00 0.00 +ATOM 148 O SLV 50 14.999 1.386 7.209 1.00 0.00 +ATOM 149 H SLV 50 15.954 1.378 7.544 1.00 0.00 +ATOM 150 H1 SLV 50 15.108 0.894 6.373 1.00 0.00 +ATOM 151 O SLV 51 2.112 7.568 9.569 1.00 0.00 +ATOM 152 H SLV 51 2.092 6.902 8.833 1.00 0.00 +ATOM 153 H1 SLV 51 2.185 8.432 9.078 1.00 0.00 +ATOM 154 O SLV 52 11.413 11.984 9.449 1.00 0.00 +ATOM 155 H SLV 52 10.958 11.066 9.416 1.00 0.00 +ATOM 156 H1 SLV 52 12.433 11.871 9.528 1.00 0.00 +ATOM 157 O SLV 53 13.835 14.295 13.226 1.00 0.00 +ATOM 158 H SLV 53 14.229 13.540 13.730 1.00 0.00 +ATOM 159 H1 SLV 53 12.898 14.026 13.015 1.00 0.00 +ATOM 160 O SLV 54 11.956 6.270 13.299 1.00 0.00 +ATOM 161 H SLV 54 11.020 6.281 13.610 1.00 0.00 +ATOM 162 H1 SLV 54 11.970 5.495 12.724 1.00 0.00 +ATOM 163 O SLV 55 8.682 11.348 1.761 1.00 0.00 +ATOM 164 H SLV 55 8.556 12.332 1.706 1.00 0.00 +ATOM 165 H1 SLV 55 8.198 11.117 0.937 1.00 0.00 +ATOM 166 O SLV 56 2.704 14.342 3.225 1.00 0.00 +ATOM 167 H SLV 56 1.973 13.919 2.699 1.00 0.00 +ATOM 168 H1 SLV 56 3.395 13.591 3.274 1.00 0.00 +ATOM 169 O SLV 57 11.366 4.791 4.755 1.00 0.00 +ATOM 170 H SLV 57 11.138 3.904 4.360 1.00 0.00 +ATOM 171 H1 SLV 57 12.115 4.987 4.141 1.00 0.00 +ATOM 172 O SLV 58 2.252 2.548 10.420 1.00 0.00 +ATOM 173 H SLV 58 1.443 2.671 10.948 1.00 0.00 +ATOM 174 H1 SLV 58 2.195 3.093 9.576 1.00 0.00 +ATOM 175 O SLV 59 7.158 5.051 8.122 1.00 0.00 +ATOM 176 H SLV 59 8.121 5.225 7.882 1.00 0.00 +ATOM 177 H1 SLV 59 7.011 4.204 7.735 1.00 0.00 +ATOM 178 O SLV 60 4.953 11.177 12.495 1.00 0.00 +ATOM 179 H SLV 60 4.625 11.549 11.642 1.00 0.00 +ATOM 180 H1 SLV 60 4.155 11.378 13.027 1.00 0.00 +ATOM 181 O SLV 61 9.878 5.147 7.181 1.00 0.00 +ATOM 182 H SLV 61 10.066 4.180 7.220 1.00 0.00 +ATOM 183 H1 SLV 61 10.391 5.409 6.362 1.00 0.00 +ATOM 184 O SLV 62 15.331 7.526 1.731 1.00 0.00 +ATOM 185 H SLV 62 15.773 6.671 1.800 1.00 0.00 +ATOM 186 H1 SLV 62 14.503 7.430 1.169 1.00 0.00 +ATOM 187 O SLV 63 2.102 4.350 8.120 1.00 0.00 +ATOM 188 H SLV 63 1.208 4.712 8.108 1.00 0.00 +ATOM 189 H1 SLV 63 2.184 3.951 7.235 1.00 0.00 +ATOM 190 O SLV 64 8.057 7.836 1.256 1.00 0.00 +ATOM 191 H SLV 64 7.973 8.187 0.377 1.00 0.00 +ATOM 192 H1 SLV 64 7.751 8.594 1.781 1.00 0.00 +ATOM 193 O SLV 65 2.674 10.210 5.433 1.00 0.00 +ATOM 194 H SLV 65 1.744 10.109 5.073 1.00 0.00 +ATOM 195 H1 SLV 65 3.173 10.240 4.586 1.00 0.00 +ATOM 196 O SLV 66 10.734 0.584 14.639 1.00 0.00 +ATOM 197 H SLV 66 10.883 0.938 13.703 1.00 0.00 +ATOM 198 H1 SLV 66 10.145 1.185 15.119 1.00 0.00 +ATOM 199 O SLV 67 8.739 14.476 11.903 1.00 0.00 +ATOM 200 H SLV 67 8.357 15.308 11.561 1.00 0.00 +ATOM 201 H1 SLV 67 7.974 13.824 12.000 1.00 0.00 +ATOM 202 O SLV 68 0.349 2.665 12.396 1.00 0.00 +ATOM 203 H SLV 68 0.966 2.668 13.149 1.00 0.00 +ATOM 204 H1 SLV 68 15.660 2.063 12.752 1.00 0.00 +ATOM 205 O SLV 69 4.656 9.504 8.043 1.00 0.00 +ATOM 206 H SLV 69 4.824 9.174 8.981 1.00 0.00 +ATOM 207 H1 SLV 69 3.789 9.929 8.272 1.00 0.00 +ATOM 208 O SLV 70 3.171 2.776 16.006 1.00 0.00 +ATOM 209 H SLV 70 2.929 3.456 0.667 1.00 0.00 +ATOM 210 H1 SLV 70 2.276 2.375 15.751 1.00 0.00 +ATOM 211 O SLV 71 3.795 8.628 1.287 1.00 0.00 +ATOM 212 H SLV 71 3.762 7.885 0.615 1.00 0.00 +ATOM 213 H1 SLV 71 3.812 8.122 2.174 1.00 0.00 +ATOM 214 O SLV 72 13.066 14.228 3.660 1.00 0.00 +ATOM 215 H SLV 72 12.794 13.286 3.799 1.00 0.00 +ATOM 216 H1 SLV 72 12.823 14.287 2.773 1.00 0.00 +ATOM 217 O SLV 73 11.177 3.269 2.340 1.00 0.00 +ATOM 218 H SLV 73 10.967 3.123 1.384 1.00 0.00 +ATOM 219 H1 SLV 73 10.800 4.156 2.452 1.00 0.00 +ATOM 220 O SLV 74 0.563 14.528 12.841 1.00 0.00 +ATOM 221 H SLV 74 0.203 14.635 11.952 1.00 0.00 +ATOM 222 H1 SLV 74 16.038 13.908 13.286 1.00 0.00 +ATOM 223 O SLV 75 10.707 2.108 12.363 1.00 0.00 +ATOM 224 H SLV 75 10.481 1.702 11.481 1.00 0.00 +ATOM 225 H1 SLV 75 10.894 3.070 12.215 1.00 0.00 +ATOM 226 O SLV 76 12.432 0.093 10.128 1.00 0.00 +ATOM 227 H SLV 76 12.453 15.377 10.699 1.00 0.00 +ATOM 228 H1 SLV 76 11.428 0.195 9.916 1.00 0.00 +ATOM 229 O SLV 77 13.879 2.361 9.676 1.00 0.00 +ATOM 230 H SLV 77 13.429 1.588 10.091 1.00 0.00 +ATOM 231 H1 SLV 77 14.283 2.020 8.921 1.00 0.00 +ATOM 232 O SLV 78 8.333 11.963 13.926 1.00 0.00 +ATOM 233 H SLV 78 8.914 12.667 14.376 1.00 0.00 +ATOM 234 H1 SLV 78 8.848 11.642 13.129 1.00 0.00 +ATOM 235 O SLV 79 15.142 15.466 5.180 1.00 0.00 +ATOM 236 H SLV 79 14.307 15.063 5.394 1.00 0.00 +ATOM 237 H1 SLV 79 14.916 15.647 4.264 1.00 0.00 +ATOM 238 O SLV 80 4.888 6.839 6.202 1.00 0.00 +ATOM 239 H SLV 80 5.214 6.086 6.773 1.00 0.00 +ATOM 240 H1 SLV 80 4.524 7.529 6.814 1.00 0.00 +ATOM 241 O SLV 81 0.925 11.293 0.471 1.00 0.00 +ATOM 242 H SLV 81 0.804 10.503 16.013 1.00 0.00 +ATOM 243 H1 SLV 81 1.903 11.245 0.739 1.00 0.00 +ATOM 244 O SLV 82 2.462 7.594 12.535 1.00 0.00 +ATOM 245 H SLV 82 2.104 7.500 11.627 1.00 0.00 +ATOM 246 H1 SLV 82 1.815 8.153 13.001 1.00 0.00 +ATOM 247 O SLV 83 3.020 6.741 15.233 1.00 0.00 +ATOM 248 H SLV 83 2.837 7.602 14.791 1.00 0.00 +ATOM 249 H1 SLV 83 2.674 6.137 14.520 1.00 0.00 +ATOM 250 O SLV 84 9.793 1.029 10.071 1.00 0.00 +ATOM 251 H SLV 84 9.760 1.430 9.167 1.00 0.00 +ATOM 252 H1 SLV 84 8.913 0.597 10.155 1.00 0.00 +ATOM 253 O SLV 85 8.370 10.641 11.331 1.00 0.00 +ATOM 254 H SLV 85 7.559 11.173 11.103 1.00 0.00 +ATOM 255 H1 SLV 85 8.032 9.971 11.956 1.00 0.00 +ATOM 256 O SLV 86 13.138 3.570 6.724 1.00 0.00 +ATOM 257 H SLV 86 13.475 2.704 6.990 1.00 0.00 +ATOM 258 H1 SLV 86 12.204 3.468 6.932 1.00 0.00 +ATOM 259 O SLV 87 3.411 4.054 12.509 1.00 0.00 +ATOM 260 H SLV 87 4.022 4.662 12.072 1.00 0.00 +ATOM 261 H1 SLV 87 3.109 3.472 11.736 1.00 0.00 +ATOM 262 O SLV 88 1.961 10.169 9.068 1.00 0.00 +ATOM 263 H SLV 88 1.327 10.019 9.828 1.00 0.00 +ATOM 264 H1 SLV 88 1.314 10.582 8.369 1.00 0.00 +ATOM 265 O SLV 89 1.914 0.678 14.197 1.00 0.00 +ATOM 266 H SLV 89 1.156 0.044 13.970 1.00 0.00 +ATOM 267 H1 SLV 89 2.536 0.387 13.487 1.00 0.00 +ATOM 268 O SLV 90 5.782 14.857 5.075 1.00 0.00 +ATOM 269 H SLV 90 6.159 15.763 5.269 1.00 0.00 +ATOM 270 H1 SLV 90 5.050 14.724 5.731 1.00 0.00 +ATOM 271 O SLV 91 12.644 8.682 7.220 1.00 0.00 +ATOM 272 H SLV 91 11.698 8.794 7.460 1.00 0.00 +ATOM 273 H1 SLV 91 12.688 8.354 6.276 1.00 0.00 +ATOM 274 O SLV 92 3.173 4.879 2.065 1.00 0.00 +ATOM 275 H SLV 92 4.179 4.758 2.073 1.00 0.00 +ATOM 276 H1 SLV 92 3.075 5.763 2.555 1.00 0.00 +ATOM 277 O SLV 93 5.961 0.749 12.290 1.00 0.00 +ATOM 278 H SLV 93 5.819 0.287 11.384 1.00 0.00 +ATOM 279 H1 SLV 93 6.137 1.712 12.166 1.00 0.00 +ATOM 280 O SLV 94 7.513 9.474 14.916 1.00 0.00 +ATOM 281 H SLV 94 6.636 9.524 14.446 1.00 0.00 +ATOM 282 H1 SLV 94 7.854 10.382 14.662 1.00 0.00 +ATOM 283 O SLV 95 4.754 12.692 3.579 1.00 0.00 +ATOM 284 H SLV 95 5.138 13.538 3.923 1.00 0.00 +ATOM 285 H1 SLV 95 4.912 12.123 4.373 1.00 0.00 +ATOM 286 O SLV 96 5.208 8.149 13.272 1.00 0.00 +ATOM 287 H SLV 96 5.841 7.377 13.071 1.00 0.00 +ATOM 288 H1 SLV 96 4.313 7.792 13.370 1.00 0.00 +ATOM 289 O SLV 97 7.907 0.382 6.684 1.00 0.00 +ATOM 290 H SLV 97 7.250 1.139 6.738 1.00 0.00 +ATOM 291 H1 SLV 97 8.408 0.343 7.528 1.00 0.00 +ATOM 292 O SLV 98 12.713 7.393 16.024 1.00 0.00 +ATOM 293 H SLV 98 12.327 6.859 15.246 1.00 0.00 +ATOM 294 H1 SLV 98 13.282 8.021 15.475 1.00 0.00 +ATOM 295 O SLV 99 5.496 10.530 5.189 1.00 0.00 +ATOM 296 H SLV 99 6.368 10.087 5.094 1.00 0.00 +ATOM 297 H1 SLV 99 5.015 10.004 5.894 1.00 0.00 +ATOM 298 O SLV 100 2.700 12.616 13.648 1.00 0.00 +ATOM 299 H SLV 100 1.774 12.863 13.541 1.00 0.00 +ATOM 300 H1 SLV 100 3.064 13.474 13.956 1.00 0.00 +ATOM 301 C URA 101 11.582 10.360 13.459 1.00 0.00 +ATOM 302 O URA 101 12.170 11.423 13.554 1.00 0.00 +ATOM 303 N URA 101 11.793 9.593 12.297 1.00 0.00 +ATOM 304 N1 URA 101 11.007 9.724 14.550 1.00 0.00 +ATOM 305 H URA 101 11.406 8.637 12.306 1.00 0.00 +ATOM 306 H1 URA 101 12.512 9.851 11.621 1.00 0.00 +ATOM 307 H2 URA 101 11.029 10.169 15.448 1.00 0.00 +ATOM 308 H3 URA 101 10.702 8.783 14.416 1.00 0.00 +ATOM 309 C URA 102 4.821 1.973 2.982 1.00 0.00 +ATOM 310 O URA 102 5.135 1.870 4.159 1.00 0.00 +ATOM 311 N URA 102 3.699 1.247 2.588 1.00 0.00 +ATOM 312 N1 URA 102 5.670 2.430 2.010 1.00 0.00 +ATOM 313 H URA 102 3.147 0.803 3.318 1.00 0.00 +ATOM 314 H1 URA 102 3.350 1.249 1.633 1.00 0.00 +ATOM 315 H2 URA 102 6.192 3.214 2.329 1.00 0.00 +ATOM 316 H3 URA 102 5.590 2.164 1.024 1.00 0.00 +ATOM 317 C URA 103 15.609 3.844 1.059 1.00 0.00 +ATOM 318 O URA 103 0.376 3.129 0.521 1.00 0.00 +ATOM 319 N URA 103 15.691 4.163 2.403 1.00 0.00 +ATOM 320 N1 URA 103 14.468 4.219 0.415 1.00 0.00 +ATOM 321 H URA 103 14.777 4.364 2.840 1.00 0.00 +ATOM 322 H1 URA 103 0.418 3.729 2.832 1.00 0.00 +ATOM 323 H2 URA 103 13.757 4.760 0.895 1.00 0.00 +ATOM 324 H3 URA 103 14.357 4.018 15.497 1.00 0.00 +ATOM 325 C URA 104 11.405 12.438 5.989 1.00 0.00 +ATOM 326 O URA 104 10.729 12.719 5.036 1.00 0.00 +ATOM 327 N URA 104 12.010 11.245 6.204 1.00 0.00 +ATOM 328 N1 URA 104 11.803 13.504 6.779 1.00 0.00 +ATOM 329 H URA 104 12.351 10.946 7.103 1.00 0.00 +ATOM 330 H1 URA 104 11.988 10.651 5.358 1.00 0.00 +ATOM 331 H2 URA 104 11.280 14.406 6.653 1.00 0.00 +ATOM 332 H3 URA 104 12.275 13.303 7.609 1.00 0.00 +ATOM 333 C URA 105 11.639 5.392 10.428 1.00 0.00 +ATOM 334 O URA 105 11.311 4.577 11.259 1.00 0.00 +ATOM 335 N URA 105 12.153 4.932 9.258 1.00 0.00 +ATOM 336 N1 URA 105 10.741 6.450 10.160 1.00 0.00 +ATOM 337 H URA 105 12.246 5.606 8.489 1.00 0.00 +ATOM 338 H1 URA 105 12.411 3.967 9.145 1.00 0.00 +ATOM 339 H2 URA 105 9.903 6.511 10.742 1.00 0.00 +ATOM 340 H3 URA 105 10.628 6.791 9.237 1.00 0.00 +ATOM 341 C URA 106 0.110 7.227 6.993 1.00 0.00 +ATOM 342 O URA 106 1.251 6.807 7.070 1.00 0.00 +ATOM 343 N URA 106 15.783 7.991 5.929 1.00 0.00 +ATOM 344 N1 URA 106 15.346 7.152 8.099 1.00 0.00 +ATOM 345 H URA 106 14.866 8.419 5.838 1.00 0.00 +ATOM 346 H1 URA 106 0.428 8.447 5.389 1.00 0.00 +ATOM 347 H2 URA 106 15.666 6.747 8.983 1.00 0.00 +ATOM 348 H3 URA 106 14.382 7.358 7.935 1.00 0.00 +ATOM 349 C URA 107 7.417 12.853 7.346 1.00 0.00 +ATOM 350 O URA 107 6.496 13.219 8.046 1.00 0.00 +ATOM 351 N URA 107 8.160 13.714 6.566 1.00 0.00 +ATOM 352 N1 URA 107 7.908 11.582 7.484 1.00 0.00 +ATOM 353 H URA 107 7.858 14.681 6.484 1.00 0.00 +ATOM 354 H1 URA 107 9.161 13.547 6.581 1.00 0.00 +ATOM 355 H2 URA 107 8.626 11.227 6.852 1.00 0.00 +ATOM 356 H3 URA 107 7.625 11.071 8.300 1.00 0.00 +ATOM 357 C URA 108 7.038 14.238 0.875 1.00 0.00 +ATOM 358 O URA 108 8.197 14.613 0.732 1.00 0.00 +ATOM 359 N URA 108 6.130 14.841 1.689 1.00 0.00 +ATOM 360 N1 URA 108 6.562 13.149 0.252 1.00 0.00 +ATOM 361 H URA 108 6.459 15.729 2.031 1.00 0.00 +ATOM 362 H1 URA 108 5.171 14.519 1.819 1.00 0.00 +ATOM 363 H2 URA 108 5.819 12.608 0.633 1.00 0.00 +ATOM 364 H3 URA 108 6.762 13.067 15.331 1.00 0.00 +ATOM 365 C URA 109 13.065 11.506 1.451 1.00 0.00 +ATOM 366 O URA 109 13.887 12.364 1.694 1.00 0.00 +ATOM 367 N URA 109 13.484 10.255 1.050 1.00 0.00 +ATOM 368 N1 URA 109 11.768 11.461 1.821 1.00 0.00 +ATOM 369 H URA 109 12.772 9.580 0.983 1.00 0.00 +ATOM 370 H1 URA 109 14.474 9.985 1.064 1.00 0.00 +ATOM 371 H2 URA 109 11.132 12.161 1.417 1.00 0.00 +ATOM 372 H3 URA 109 11.321 10.557 1.901 1.00 0.00 +ATOM 373 C URA 110 15.548 6.624 13.726 1.00 0.00 +ATOM 374 O URA 110 15.904 7.697 14.240 1.00 0.00 +ATOM 375 N URA 110 15.047 6.733 12.455 1.00 0.00 +ATOM 376 N1 URA 110 0.244 5.498 14.006 1.00 0.00 +ATOM 377 H URA 110 14.876 7.643 12.068 1.00 0.00 +ATOM 378 H1 URA 110 14.784 5.943 11.859 1.00 0.00 +ATOM 379 H2 URA 110 0.738 5.427 14.908 1.00 0.00 +ATOM 380 H3 URA 110 0.300 4.886 13.217 1.00 0.00 +ATOM 381 C URA 111 15.712 10.881 11.843 1.00 0.00 +ATOM 382 O URA 111 0.072 9.984 11.195 1.00 0.00 +ATOM 383 N URA 111 15.162 10.663 13.088 1.00 0.00 +ATOM 384 N1 URA 111 15.315 12.101 11.317 1.00 0.00 +ATOM 385 H URA 111 14.641 11.371 13.624 1.00 0.00 +ATOM 386 H1 URA 111 15.336 9.749 13.518 1.00 0.00 +ATOM 387 H2 URA 111 15.445 12.284 10.331 1.00 0.00 +ATOM 388 H3 URA 111 14.722 12.648 11.913 1.00 0.00 +ATOM 389 C URA 112 9.162 8.916 4.750 1.00 0.00 +ATOM 390 O URA 112 7.921 9.133 4.776 1.00 0.00 +ATOM 391 N URA 112 9.944 9.432 3.738 1.00 0.00 +ATOM 392 N1 URA 112 9.563 7.615 5.126 1.00 0.00 +ATOM 393 H URA 112 9.489 10.126 3.138 1.00 0.00 +ATOM 394 H1 URA 112 10.676 8.890 3.261 1.00 0.00 +ATOM 395 H2 URA 112 10.425 7.198 4.744 1.00 0.00 +ATOM 396 H3 URA 112 8.914 7.053 5.613 1.00 0.00 +ATOM 397 C URA 113 0.453 12.685 7.569 1.00 0.00 +ATOM 398 O URA 113 0.421 11.488 7.255 1.00 0.00 +ATOM 399 N URA 113 1.013 13.491 6.545 1.00 0.00 +ATOM 400 N1 URA 113 15.459 13.293 8.178 1.00 0.00 +ATOM 401 H URA 113 1.999 13.214 6.202 1.00 0.00 +ATOM 402 H1 URA 113 0.526 14.244 6.177 1.00 0.00 +ATOM 403 H2 URA 113 15.371 14.324 8.088 1.00 0.00 +ATOM 404 H3 URA 113 14.675 12.647 8.271 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 4.75000 step= 9500 +REMARK THIS IS A SIMULATION BOX +CRYST1 16.065 16.065 16.065 90.00 90.00 90.00 P 1 1 +MODEL 20 +ATOM 1 O SLV 1 4.716 11.656 9.906 1.00 0.00 +ATOM 2 H SLV 1 3.864 11.274 9.626 1.00 0.00 +ATOM 3 H1 SLV 1 4.987 12.073 9.059 1.00 0.00 +ATOM 4 O SLV 2 10.694 13.397 14.885 1.00 0.00 +ATOM 5 H SLV 2 11.515 12.917 14.677 1.00 0.00 +ATOM 6 H1 SLV 2 10.921 14.258 15.267 1.00 0.00 +ATOM 7 O SLV 3 4.280 5.318 0.441 1.00 0.00 +ATOM 8 H SLV 3 3.969 5.859 15.655 1.00 0.00 +ATOM 9 H1 SLV 3 3.646 4.571 0.431 1.00 0.00 +ATOM 10 O SLV 4 15.989 12.686 14.887 1.00 0.00 +ATOM 11 H SLV 4 0.534 13.191 15.488 1.00 0.00 +ATOM 12 H1 SLV 4 15.832 11.872 15.350 1.00 0.00 +ATOM 13 O SLV 5 3.806 11.573 6.985 1.00 0.00 +ATOM 14 H SLV 5 4.747 11.713 6.691 1.00 0.00 +ATOM 15 H1 SLV 5 3.443 11.179 6.179 1.00 0.00 +ATOM 16 O SLV 6 15.740 3.848 10.161 1.00 0.00 +ATOM 17 H SLV 6 15.900 3.614 11.106 1.00 0.00 +ATOM 18 H1 SLV 6 15.125 3.076 9.981 1.00 0.00 +ATOM 19 O SLV 7 9.844 15.356 2.682 1.00 0.00 +ATOM 20 H SLV 7 10.211 14.737 3.323 1.00 0.00 +ATOM 21 H1 SLV 7 8.997 14.983 2.285 1.00 0.00 +ATOM 22 O SLV 8 13.083 8.497 5.667 1.00 0.00 +ATOM 23 H SLV 8 13.182 7.554 5.272 1.00 0.00 +ATOM 24 H1 SLV 8 13.551 9.086 5.100 1.00 0.00 +ATOM 25 O SLV 9 11.335 4.001 15.652 1.00 0.00 +ATOM 26 H SLV 9 12.034 4.275 15.045 1.00 0.00 +ATOM 27 H1 SLV 9 10.559 3.924 15.074 1.00 0.00 +ATOM 28 O SLV 10 1.887 0.462 5.567 1.00 0.00 +ATOM 29 H SLV 10 2.185 15.763 5.079 1.00 0.00 +ATOM 30 H1 SLV 10 1.049 0.580 5.064 1.00 0.00 +ATOM 31 O SLV 11 2.038 7.362 4.209 1.00 0.00 +ATOM 32 H SLV 11 2.938 7.144 4.602 1.00 0.00 +ATOM 33 H1 SLV 11 1.508 6.684 4.671 1.00 0.00 +ATOM 34 O SLV 12 12.002 1.826 3.350 1.00 0.00 +ATOM 35 H SLV 12 11.486 2.623 2.939 1.00 0.00 +ATOM 36 H1 SLV 12 11.359 1.069 3.371 1.00 0.00 +ATOM 37 O SLV 13 4.822 5.919 9.803 1.00 0.00 +ATOM 38 H SLV 13 5.512 6.467 9.353 1.00 0.00 +ATOM 39 H1 SLV 13 3.937 6.185 9.417 1.00 0.00 +ATOM 40 O SLV 14 12.198 8.513 2.121 1.00 0.00 +ATOM 41 H SLV 14 11.555 7.757 2.263 1.00 0.00 +ATOM 42 H1 SLV 14 12.600 8.310 1.205 1.00 0.00 +ATOM 43 O SLV 15 0.825 13.133 2.284 1.00 0.00 +ATOM 44 H SLV 15 1.569 12.527 1.989 1.00 0.00 +ATOM 45 H1 SLV 15 0.137 12.460 2.409 1.00 0.00 +ATOM 46 O SLV 16 5.176 1.447 14.665 1.00 0.00 +ATOM 47 H SLV 16 5.680 1.621 13.808 1.00 0.00 +ATOM 48 H1 SLV 16 4.467 2.220 14.744 1.00 0.00 +ATOM 49 O SLV 17 10.088 9.865 11.241 1.00 0.00 +ATOM 50 H SLV 17 9.209 10.380 11.362 1.00 0.00 +ATOM 51 H1 SLV 17 9.690 9.187 10.685 1.00 0.00 +ATOM 52 O SLV 18 6.337 6.604 1.629 1.00 0.00 +ATOM 53 H SLV 18 6.798 7.144 0.960 1.00 0.00 +ATOM 54 H1 SLV 18 5.491 6.344 1.210 1.00 0.00 +ATOM 55 O SLV 19 15.103 15.573 0.015 1.00 0.00 +ATOM 56 H SLV 19 15.419 14.953 0.726 1.00 0.00 +ATOM 57 H1 SLV 19 14.154 15.533 0.152 1.00 0.00 +ATOM 58 O SLV 20 6.207 9.022 10.552 1.00 0.00 +ATOM 59 H SLV 20 5.955 8.280 11.157 1.00 0.00 +ATOM 60 H1 SLV 20 5.271 9.373 10.368 1.00 0.00 +ATOM 61 O SLV 21 8.385 8.209 9.404 1.00 0.00 +ATOM 62 H SLV 21 7.651 8.622 9.942 1.00 0.00 +ATOM 63 H1 SLV 21 7.938 7.438 8.905 1.00 0.00 +ATOM 64 O SLV 22 9.423 13.911 9.090 1.00 0.00 +ATOM 65 H SLV 22 10.039 13.532 8.432 1.00 0.00 +ATOM 66 H1 SLV 22 9.401 13.311 9.860 1.00 0.00 +ATOM 67 O SLV 23 4.820 3.531 7.970 1.00 0.00 +ATOM 68 H SLV 23 3.831 3.638 7.892 1.00 0.00 +ATOM 69 H1 SLV 23 5.059 4.133 8.690 1.00 0.00 +ATOM 70 O SLV 24 2.888 11.472 1.798 1.00 0.00 +ATOM 71 H SLV 24 3.317 10.643 1.495 1.00 0.00 +ATOM 72 H1 SLV 24 3.381 11.653 2.677 1.00 0.00 +ATOM 73 O SLV 25 13.578 5.595 4.179 1.00 0.00 +ATOM 74 H SLV 25 14.268 6.066 3.635 1.00 0.00 +ATOM 75 H1 SLV 25 14.127 4.971 4.793 1.00 0.00 +ATOM 76 O SLV 26 5.515 4.176 5.328 1.00 0.00 +ATOM 77 H SLV 26 5.237 3.726 6.185 1.00 0.00 +ATOM 78 H1 SLV 26 5.304 3.532 4.675 1.00 0.00 +ATOM 79 O SLV 27 4.959 1.380 9.977 1.00 0.00 +ATOM 80 H SLV 27 4.999 1.977 9.176 1.00 0.00 +ATOM 81 H1 SLV 27 4.154 1.844 10.340 1.00 0.00 +ATOM 82 O SLV 28 10.097 1.988 7.258 1.00 0.00 +ATOM 83 H SLV 28 9.943 1.943 6.261 1.00 0.00 +ATOM 84 H1 SLV 28 10.854 1.478 7.479 1.00 0.00 +ATOM 85 O SLV 29 1.099 0.456 8.500 1.00 0.00 +ATOM 86 H SLV 29 1.708 0.146 7.804 1.00 0.00 +ATOM 87 H1 SLV 29 1.663 0.804 9.203 1.00 0.00 +ATOM 88 O SLV 30 14.616 0.871 13.674 1.00 0.00 +ATOM 89 H SLV 30 14.515 15.999 13.340 1.00 0.00 +ATOM 90 H1 SLV 30 14.545 0.740 14.668 1.00 0.00 +ATOM 91 O SLV 31 10.070 6.711 2.123 1.00 0.00 +ATOM 92 H SLV 31 9.493 7.168 1.431 1.00 0.00 +ATOM 93 H1 SLV 31 9.365 6.429 2.717 1.00 0.00 +ATOM 94 O SLV 32 1.589 3.242 5.343 1.00 0.00 +ATOM 95 H SLV 32 1.699 2.271 5.583 1.00 0.00 +ATOM 96 H1 SLV 32 2.186 3.313 4.592 1.00 0.00 +ATOM 97 O SLV 33 11.938 0.252 5.912 1.00 0.00 +ATOM 98 H SLV 33 12.074 0.956 5.265 1.00 0.00 +ATOM 99 H1 SLV 33 12.271 15.535 5.396 1.00 0.00 +ATOM 100 O SLV 34 7.031 15.746 9.664 1.00 0.00 +ATOM 101 H SLV 34 6.263 0.298 9.762 1.00 0.00 +ATOM 102 H1 SLV 34 6.877 15.104 8.971 1.00 0.00 +ATOM 103 O SLV 35 7.803 5.329 3.388 1.00 0.00 +ATOM 104 H SLV 35 7.124 5.121 4.033 1.00 0.00 +ATOM 105 H1 SLV 35 7.186 5.540 2.614 1.00 0.00 +ATOM 106 O SLV 36 11.492 13.813 11.665 1.00 0.00 +ATOM 107 H SLV 36 11.662 13.032 11.097 1.00 0.00 +ATOM 108 H1 SLV 36 10.824 13.534 12.341 1.00 0.00 +ATOM 109 O SLV 37 3.509 14.501 7.905 1.00 0.00 +ATOM 110 H SLV 37 3.695 13.586 8.109 1.00 0.00 +ATOM 111 H1 SLV 37 3.589 15.001 8.764 1.00 0.00 +ATOM 112 O SLV 38 6.156 5.421 14.044 1.00 0.00 +ATOM 113 H SLV 38 5.611 4.849 13.498 1.00 0.00 +ATOM 114 H1 SLV 38 6.691 4.683 14.492 1.00 0.00 +ATOM 115 O SLV 39 9.185 2.520 4.776 1.00 0.00 +ATOM 116 H SLV 39 9.217 3.422 4.421 1.00 0.00 +ATOM 117 H1 SLV 39 8.678 2.082 4.063 1.00 0.00 +ATOM 118 O SLV 40 15.937 10.073 3.872 1.00 0.00 +ATOM 119 H SLV 40 16.017 9.175 3.494 1.00 0.00 +ATOM 120 H1 SLV 40 15.095 10.371 3.400 1.00 0.00 +ATOM 121 O SLV 41 15.648 15.298 10.488 1.00 0.00 +ATOM 122 H SLV 41 0.147 15.565 9.680 1.00 0.00 +ATOM 123 H1 SLV 41 14.808 15.734 10.268 1.00 0.00 +ATOM 124 O SLV 42 7.593 1.479 15.866 1.00 0.00 +ATOM 125 H SLV 42 7.724 0.747 0.442 1.00 0.00 +ATOM 126 H1 SLV 42 6.703 1.322 15.421 1.00 0.00 +ATOM 127 O SLV 43 13.419 9.946 8.599 1.00 0.00 +ATOM 128 H SLV 43 12.898 9.149 8.484 1.00 0.00 +ATOM 129 H1 SLV 43 14.029 9.761 9.333 1.00 0.00 +ATOM 130 O SLV 44 12.116 15.676 0.400 1.00 0.00 +ATOM 131 H SLV 44 11.792 0.330 15.834 1.00 0.00 +ATOM 132 H1 SLV 44 11.689 15.962 1.194 1.00 0.00 +ATOM 133 O SLV 45 13.262 3.704 13.635 1.00 0.00 +ATOM 134 H SLV 45 13.294 2.730 13.642 1.00 0.00 +ATOM 135 H1 SLV 45 12.732 3.994 12.843 1.00 0.00 +ATOM 136 O SLV 46 4.435 14.886 15.118 1.00 0.00 +ATOM 137 H SLV 46 5.096 14.548 15.789 1.00 0.00 +ATOM 138 H1 SLV 46 4.664 15.838 15.012 1.00 0.00 +ATOM 139 O SLV 47 8.392 7.172 13.230 1.00 0.00 +ATOM 140 H SLV 47 7.603 6.566 13.322 1.00 0.00 +ATOM 141 H1 SLV 47 7.997 8.042 13.425 1.00 0.00 +ATOM 142 O SLV 48 8.712 3.558 14.479 1.00 0.00 +ATOM 143 H SLV 48 8.202 2.976 15.092 1.00 0.00 +ATOM 144 H1 SLV 48 8.857 2.940 13.692 1.00 0.00 +ATOM 145 O SLV 49 2.346 9.688 13.910 1.00 0.00 +ATOM 146 H SLV 49 1.651 9.683 13.243 1.00 0.00 +ATOM 147 H1 SLV 49 2.658 10.614 13.982 1.00 0.00 +ATOM 148 O SLV 50 14.707 0.364 7.164 1.00 0.00 +ATOM 149 H SLV 50 15.596 0.693 7.495 1.00 0.00 +ATOM 150 H1 SLV 50 14.728 0.438 6.185 1.00 0.00 +ATOM 151 O SLV 51 2.548 6.896 8.741 1.00 0.00 +ATOM 152 H SLV 51 2.036 6.464 8.024 1.00 0.00 +ATOM 153 H1 SLV 51 2.200 7.804 8.702 1.00 0.00 +ATOM 154 O SLV 52 11.908 11.693 9.768 1.00 0.00 +ATOM 155 H SLV 52 11.208 11.091 10.065 1.00 0.00 +ATOM 156 H1 SLV 52 12.359 11.090 9.091 1.00 0.00 +ATOM 157 O SLV 53 14.039 14.272 13.155 1.00 0.00 +ATOM 158 H SLV 53 13.984 13.455 13.637 1.00 0.00 +ATOM 159 H1 SLV 53 13.191 14.294 12.677 1.00 0.00 +ATOM 160 O SLV 54 11.271 6.815 14.296 1.00 0.00 +ATOM 161 H SLV 54 10.317 6.623 14.575 1.00 0.00 +ATOM 162 H1 SLV 54 11.344 6.527 13.353 1.00 0.00 +ATOM 163 O SLV 55 9.200 10.725 15.988 1.00 0.00 +ATOM 164 H SLV 55 8.623 10.733 15.138 1.00 0.00 +ATOM 165 H1 SLV 55 9.876 11.449 15.947 1.00 0.00 +ATOM 166 O SLV 56 2.645 14.612 3.677 1.00 0.00 +ATOM 167 H SLV 56 2.014 14.104 3.064 1.00 0.00 +ATOM 168 H1 SLV 56 3.433 14.051 3.905 1.00 0.00 +ATOM 169 O SLV 57 11.179 4.708 4.771 1.00 0.00 +ATOM 170 H SLV 57 10.867 4.378 3.848 1.00 0.00 +ATOM 171 H1 SLV 57 12.095 5.113 4.709 1.00 0.00 +ATOM 172 O SLV 58 2.583 2.861 10.904 1.00 0.00 +ATOM 173 H SLV 58 1.712 2.808 11.358 1.00 0.00 +ATOM 174 H1 SLV 58 2.295 3.484 10.151 1.00 0.00 +ATOM 175 O SLV 59 7.405 6.208 7.649 1.00 0.00 +ATOM 176 H SLV 59 8.318 5.834 7.440 1.00 0.00 +ATOM 177 H1 SLV 59 6.779 5.591 7.268 1.00 0.00 +ATOM 178 O SLV 60 5.402 12.137 12.711 1.00 0.00 +ATOM 179 H SLV 60 5.094 12.128 11.727 1.00 0.00 +ATOM 180 H1 SLV 60 4.607 12.151 13.311 1.00 0.00 +ATOM 181 O SLV 61 9.665 4.816 7.153 1.00 0.00 +ATOM 182 H SLV 61 9.325 3.936 6.960 1.00 0.00 +ATOM 183 H1 SLV 61 10.347 4.897 6.463 1.00 0.00 +ATOM 184 O SLV 62 15.423 7.151 2.184 1.00 0.00 +ATOM 185 H SLV 62 14.641 7.151 1.641 1.00 0.00 +ATOM 186 H1 SLV 62 0.079 7.143 1.486 1.00 0.00 +ATOM 187 O SLV 63 2.098 3.811 8.085 1.00 0.00 +ATOM 188 H SLV 63 1.222 3.633 8.483 1.00 0.00 +ATOM 189 H1 SLV 63 1.904 3.926 7.103 1.00 0.00 +ATOM 190 O SLV 64 8.385 8.088 0.580 1.00 0.00 +ATOM 191 H SLV 64 7.912 8.222 15.832 1.00 0.00 +ATOM 192 H1 SLV 64 8.926 8.936 0.584 1.00 0.00 +ATOM 193 O SLV 65 2.235 10.072 5.205 1.00 0.00 +ATOM 194 H SLV 65 1.320 10.335 5.051 1.00 0.00 +ATOM 195 H1 SLV 65 2.246 9.124 4.976 1.00 0.00 +ATOM 196 O SLV 66 10.712 1.199 14.866 1.00 0.00 +ATOM 197 H SLV 66 10.615 1.617 13.926 1.00 0.00 +ATOM 198 H1 SLV 66 9.755 1.107 14.998 1.00 0.00 +ATOM 199 O SLV 67 7.219 14.508 12.227 1.00 0.00 +ATOM 200 H SLV 67 7.647 14.953 11.451 1.00 0.00 +ATOM 201 H1 SLV 67 6.592 15.213 12.530 1.00 0.00 +ATOM 202 O SLV 68 0.458 2.469 12.646 1.00 0.00 +ATOM 203 H SLV 68 0.991 1.925 13.269 1.00 0.00 +ATOM 204 H1 SLV 68 15.574 2.132 12.914 1.00 0.00 +ATOM 205 O SLV 69 4.975 8.563 7.457 1.00 0.00 +ATOM 206 H SLV 69 4.124 8.231 7.842 1.00 0.00 +ATOM 207 H1 SLV 69 4.710 9.389 7.067 1.00 0.00 +ATOM 208 O SLV 70 2.444 2.745 0.082 1.00 0.00 +ATOM 209 H SLV 70 1.630 3.091 0.442 1.00 0.00 +ATOM 210 H1 SLV 70 2.160 1.921 15.803 1.00 0.00 +ATOM 211 O SLV 71 3.789 8.779 1.874 1.00 0.00 +ATOM 212 H SLV 71 4.592 8.401 2.202 1.00 0.00 +ATOM 213 H1 SLV 71 3.113 8.648 2.546 1.00 0.00 +ATOM 214 O SLV 72 12.847 14.833 3.545 1.00 0.00 +ATOM 215 H SLV 72 12.266 14.075 3.983 1.00 0.00 +ATOM 216 H1 SLV 72 12.995 14.543 2.625 1.00 0.00 +ATOM 217 O SLV 73 10.609 3.917 2.259 1.00 0.00 +ATOM 218 H SLV 73 10.877 3.776 1.308 1.00 0.00 +ATOM 219 H1 SLV 73 10.332 4.868 2.155 1.00 0.00 +ATOM 220 O SLV 74 1.168 14.425 12.587 1.00 0.00 +ATOM 221 H SLV 74 0.622 14.834 11.816 1.00 0.00 +ATOM 222 H1 SLV 74 0.481 13.876 13.046 1.00 0.00 +ATOM 223 O SLV 75 9.933 2.089 12.307 1.00 0.00 +ATOM 224 H SLV 75 9.545 1.718 11.474 1.00 0.00 +ATOM 225 H1 SLV 75 10.546 2.683 11.815 1.00 0.00 +ATOM 226 O SLV 76 11.907 16.056 10.073 1.00 0.00 +ATOM 227 H SLV 76 11.849 15.317 10.647 1.00 0.00 +ATOM 228 H1 SLV 76 10.952 0.138 9.786 1.00 0.00 +ATOM 229 O SLV 77 13.951 1.873 9.491 1.00 0.00 +ATOM 230 H SLV 77 13.084 1.524 9.906 1.00 0.00 +ATOM 231 H1 SLV 77 14.039 1.439 8.586 1.00 0.00 +ATOM 232 O SLV 78 7.900 12.527 14.094 1.00 0.00 +ATOM 233 H SLV 78 8.651 13.110 14.202 1.00 0.00 +ATOM 234 H1 SLV 78 7.389 12.923 13.336 1.00 0.00 +ATOM 235 O SLV 79 15.483 0.109 4.329 1.00 0.00 +ATOM 236 H SLV 79 15.580 15.222 4.111 1.00 0.00 +ATOM 237 H1 SLV 79 15.256 0.442 3.446 1.00 0.00 +ATOM 238 O SLV 80 4.462 6.635 5.272 1.00 0.00 +ATOM 239 H SLV 80 5.083 5.872 5.397 1.00 0.00 +ATOM 240 H1 SLV 80 5.065 7.345 5.465 1.00 0.00 +ATOM 241 O SLV 81 0.874 10.536 0.105 1.00 0.00 +ATOM 242 H SLV 81 1.173 9.847 15.571 1.00 0.00 +ATOM 243 H1 SLV 81 1.683 10.709 0.683 1.00 0.00 +ATOM 244 O SLV 82 2.663 7.522 11.678 1.00 0.00 +ATOM 245 H SLV 82 1.821 7.115 11.790 1.00 0.00 +ATOM 246 H1 SLV 82 2.912 7.271 10.747 1.00 0.00 +ATOM 247 O SLV 83 2.681 6.873 14.565 1.00 0.00 +ATOM 248 H SLV 83 2.644 7.801 14.318 1.00 0.00 +ATOM 249 H1 SLV 83 2.973 6.470 13.724 1.00 0.00 +ATOM 250 O SLV 84 9.405 0.999 9.816 1.00 0.00 +ATOM 251 H SLV 84 9.686 1.337 8.967 1.00 0.00 +ATOM 252 H1 SLV 84 8.684 0.383 9.576 1.00 0.00 +ATOM 253 O SLV 85 7.768 11.285 11.028 1.00 0.00 +ATOM 254 H SLV 85 7.167 10.561 10.664 1.00 0.00 +ATOM 255 H1 SLV 85 7.198 11.794 11.652 1.00 0.00 +ATOM 256 O SLV 86 13.441 3.389 6.500 1.00 0.00 +ATOM 257 H SLV 86 13.732 2.667 7.070 1.00 0.00 +ATOM 258 H1 SLV 86 12.469 3.286 6.396 1.00 0.00 +ATOM 259 O SLV 87 4.360 4.357 12.402 1.00 0.00 +ATOM 260 H SLV 87 4.064 5.019 11.794 1.00 0.00 +ATOM 261 H1 SLV 87 3.898 3.537 12.109 1.00 0.00 +ATOM 262 O SLV 88 2.007 9.622 8.839 1.00 0.00 +ATOM 263 H SLV 88 1.256 9.995 9.356 1.00 0.00 +ATOM 264 H1 SLV 88 2.112 10.116 7.984 1.00 0.00 +ATOM 265 O SLV 89 1.404 0.602 14.386 1.00 0.00 +ATOM 266 H SLV 89 1.747 15.755 14.179 1.00 0.00 +ATOM 267 H1 SLV 89 0.448 0.562 14.381 1.00 0.00 +ATOM 268 O SLV 90 5.080 14.272 5.587 1.00 0.00 +ATOM 269 H SLV 90 5.754 14.581 6.252 1.00 0.00 +ATOM 270 H1 SLV 90 4.296 14.367 6.181 1.00 0.00 +ATOM 271 O SLV 91 11.639 7.838 7.950 1.00 0.00 +ATOM 272 H SLV 91 10.671 7.776 7.841 1.00 0.00 +ATOM 273 H1 SLV 91 11.933 7.996 7.011 1.00 0.00 +ATOM 274 O SLV 92 2.821 4.038 3.057 1.00 0.00 +ATOM 275 H SLV 92 3.106 4.990 3.004 1.00 0.00 +ATOM 276 H1 SLV 92 1.861 4.180 2.862 1.00 0.00 +ATOM 277 O SLV 93 6.586 1.566 12.276 1.00 0.00 +ATOM 278 H SLV 93 6.210 1.326 11.378 1.00 0.00 +ATOM 279 H1 SLV 93 7.394 1.925 11.936 1.00 0.00 +ATOM 280 O SLV 94 7.213 9.901 13.890 1.00 0.00 +ATOM 281 H SLV 94 6.298 9.770 13.540 1.00 0.00 +ATOM 282 H1 SLV 94 7.327 10.877 13.950 1.00 0.00 +ATOM 283 O SLV 95 4.944 12.171 3.807 1.00 0.00 +ATOM 284 H SLV 95 5.091 12.868 4.499 1.00 0.00 +ATOM 285 H1 SLV 95 5.297 11.356 4.232 1.00 0.00 +ATOM 286 O SLV 96 5.261 7.906 12.962 1.00 0.00 +ATOM 287 H SLV 96 5.311 6.936 13.273 1.00 0.00 +ATOM 288 H1 SLV 96 4.289 8.057 12.976 1.00 0.00 +ATOM 289 O SLV 97 7.457 15.896 6.110 1.00 0.00 +ATOM 290 H SLV 97 8.415 15.916 5.969 1.00 0.00 +ATOM 291 H1 SLV 97 7.066 0.538 5.591 1.00 0.00 +ATOM 292 O SLV 98 13.668 7.959 15.483 1.00 0.00 +ATOM 293 H SLV 98 12.800 7.659 15.147 1.00 0.00 +ATOM 294 H1 SLV 98 14.281 8.131 14.779 1.00 0.00 +ATOM 295 O SLV 99 6.183 9.807 5.089 1.00 0.00 +ATOM 296 H SLV 99 7.142 9.731 5.147 1.00 0.00 +ATOM 297 H1 SLV 99 5.962 9.352 5.942 1.00 0.00 +ATOM 298 O SLV 100 3.011 12.543 13.932 1.00 0.00 +ATOM 299 H SLV 100 2.227 12.869 13.382 1.00 0.00 +ATOM 300 H1 SLV 100 3.406 13.389 14.283 1.00 0.00 +ATOM 301 C URA 101 12.669 10.557 13.484 1.00 0.00 +ATOM 302 O URA 101 13.228 11.541 13.986 1.00 0.00 +ATOM 303 N URA 101 12.846 10.301 12.147 1.00 0.00 +ATOM 304 N1 URA 101 11.475 10.090 13.973 1.00 0.00 +ATOM 305 H URA 101 12.116 9.922 11.575 1.00 0.00 +ATOM 306 H1 URA 101 13.705 10.464 11.680 1.00 0.00 +ATOM 307 H2 URA 101 10.957 10.627 14.670 1.00 0.00 +ATOM 308 H3 URA 101 10.949 9.403 13.427 1.00 0.00 +ATOM 309 C URA 102 5.935 1.661 2.659 1.00 0.00 +ATOM 310 O URA 102 6.979 1.101 2.877 1.00 0.00 +ATOM 311 N URA 102 4.741 1.013 2.553 1.00 0.00 +ATOM 312 N1 URA 102 5.943 2.806 1.896 1.00 0.00 +ATOM 313 H URA 102 4.405 0.436 3.313 1.00 0.00 +ATOM 314 H1 URA 102 4.083 1.466 1.937 1.00 0.00 +ATOM 315 H2 URA 102 6.766 3.117 1.365 1.00 0.00 +ATOM 316 H3 URA 102 5.074 3.309 1.746 1.00 0.00 +ATOM 317 C URA 103 15.317 3.534 2.216 1.00 0.00 +ATOM 318 O URA 103 0.104 3.849 1.405 1.00 0.00 +ATOM 319 N URA 103 15.550 2.860 3.364 1.00 0.00 +ATOM 320 N1 URA 103 14.017 3.397 1.776 1.00 0.00 +ATOM 321 H URA 103 14.853 2.351 3.843 1.00 0.00 +ATOM 322 H1 URA 103 0.181 3.186 4.032 1.00 0.00 +ATOM 323 H2 URA 103 13.329 3.341 2.486 1.00 0.00 +ATOM 324 H3 URA 103 13.723 3.778 0.873 1.00 0.00 +ATOM 325 C URA 104 11.560 12.827 6.091 1.00 0.00 +ATOM 326 O URA 104 11.088 13.464 5.155 1.00 0.00 +ATOM 327 N URA 104 12.499 11.850 5.851 1.00 0.00 +ATOM 328 N1 URA 104 11.677 13.535 7.336 1.00 0.00 +ATOM 329 H URA 104 13.344 11.879 6.443 1.00 0.00 +ATOM 330 H1 URA 104 12.351 11.103 5.245 1.00 0.00 +ATOM 331 H2 URA 104 11.468 14.506 7.418 1.00 0.00 +ATOM 332 H3 URA 104 11.914 13.007 8.196 1.00 0.00 +ATOM 333 C URA 105 11.493 5.581 10.719 1.00 0.00 +ATOM 334 O URA 105 11.526 4.633 11.505 1.00 0.00 +ATOM 335 N URA 105 11.923 5.260 9.398 1.00 0.00 +ATOM 336 N1 URA 105 10.546 6.539 10.810 1.00 0.00 +ATOM 337 H URA 105 11.775 5.911 8.651 1.00 0.00 +ATOM 338 H1 URA 105 12.028 4.280 9.185 1.00 0.00 +ATOM 339 H2 URA 105 9.858 6.471 11.536 1.00 0.00 +ATOM 340 H3 URA 105 10.308 7.022 9.926 1.00 0.00 +ATOM 341 C URA 106 15.660 6.818 7.032 1.00 0.00 +ATOM 342 O URA 106 0.683 6.360 6.737 1.00 0.00 +ATOM 343 N URA 106 15.572 8.216 7.066 1.00 0.00 +ATOM 344 N1 URA 106 14.789 6.124 7.834 1.00 0.00 +ATOM 345 H URA 106 14.664 8.613 7.233 1.00 0.00 +ATOM 346 H1 URA 106 0.211 8.707 6.520 1.00 0.00 +ATOM 347 H2 URA 106 15.167 5.297 8.271 1.00 0.00 +ATOM 348 H3 URA 106 14.114 6.682 8.369 1.00 0.00 +ATOM 349 C URA 107 7.233 12.426 7.391 1.00 0.00 +ATOM 350 O URA 107 6.378 13.193 7.825 1.00 0.00 +ATOM 351 N URA 107 7.919 12.597 6.168 1.00 0.00 +ATOM 352 N1 URA 107 7.448 11.263 8.030 1.00 0.00 +ATOM 353 H URA 107 7.561 13.219 5.482 1.00 0.00 +ATOM 354 H1 URA 107 8.569 11.869 5.888 1.00 0.00 +ATOM 355 H2 URA 107 7.980 10.544 7.581 1.00 0.00 +ATOM 356 H3 URA 107 7.515 11.414 9.037 1.00 0.00 +ATOM 357 C URA 108 6.840 13.985 1.060 1.00 0.00 +ATOM 358 O URA 108 7.500 14.733 0.417 1.00 0.00 +ATOM 359 N URA 108 6.732 14.226 2.390 1.00 0.00 +ATOM 360 N1 URA 108 6.312 12.838 0.527 1.00 0.00 +ATOM 361 H URA 108 7.066 15.073 2.826 1.00 0.00 +ATOM 362 H1 URA 108 6.026 13.668 2.848 1.00 0.00 +ATOM 363 H2 URA 108 6.205 12.125 1.264 1.00 0.00 +ATOM 364 H3 URA 108 6.694 12.569 15.693 1.00 0.00 +ATOM 365 C URA 109 13.641 11.463 1.990 1.00 0.00 +ATOM 366 O URA 109 13.992 12.652 2.066 1.00 0.00 +ATOM 367 N URA 109 13.288 11.123 0.703 1.00 0.00 +ATOM 368 N1 URA 109 12.550 11.174 2.948 1.00 0.00 +ATOM 369 H URA 109 12.879 10.213 0.541 1.00 0.00 +ATOM 370 H1 URA 109 13.700 11.622 15.987 1.00 0.00 +ATOM 371 H2 URA 109 12.206 11.970 3.453 1.00 0.00 +ATOM 372 H3 URA 109 12.046 10.297 2.899 1.00 0.00 +ATOM 373 C URA 110 15.655 6.807 12.555 1.00 0.00 +ATOM 374 O URA 110 15.661 7.769 13.310 1.00 0.00 +ATOM 375 N URA 110 15.316 6.883 11.180 1.00 0.00 +ATOM 376 N1 URA 110 0.182 5.596 12.840 1.00 0.00 +ATOM 377 H URA 110 15.142 7.824 10.822 1.00 0.00 +ATOM 378 H1 URA 110 15.158 6.051 10.658 1.00 0.00 +ATOM 379 H2 URA 110 0.549 5.436 13.760 1.00 0.00 +ATOM 380 H3 URA 110 15.929 4.720 12.406 1.00 0.00 +ATOM 381 C URA 111 15.782 10.952 11.064 1.00 0.00 +ATOM 382 O URA 111 15.577 10.015 10.279 1.00 0.00 +ATOM 383 N URA 111 15.978 10.599 12.404 1.00 0.00 +ATOM 384 N1 URA 111 15.080 12.111 10.728 1.00 0.00 +ATOM 385 H URA 111 0.100 11.342 13.036 1.00 0.00 +ATOM 386 H1 URA 111 15.987 9.582 12.625 1.00 0.00 +ATOM 387 H2 URA 111 14.637 12.172 9.826 1.00 0.00 +ATOM 388 H3 URA 111 14.959 12.937 11.344 1.00 0.00 +ATOM 389 C URA 112 9.555 9.049 5.217 1.00 0.00 +ATOM 390 O URA 112 8.914 9.837 5.852 1.00 0.00 +ATOM 391 N URA 112 9.809 9.327 3.856 1.00 0.00 +ATOM 392 N1 URA 112 9.511 7.749 5.574 1.00 0.00 +ATOM 393 H URA 112 9.533 10.221 3.445 1.00 0.00 +ATOM 394 H1 URA 112 10.524 8.788 3.477 1.00 0.00 +ATOM 395 H2 URA 112 9.595 7.116 4.790 1.00 0.00 +ATOM 396 H3 URA 112 8.904 7.476 6.364 1.00 0.00 +ATOM 397 C URA 113 0.067 12.780 7.165 1.00 0.00 +ATOM 398 O URA 113 0.230 11.590 7.298 1.00 0.00 +ATOM 399 N URA 113 0.634 13.465 6.157 1.00 0.00 +ATOM 400 N1 URA 113 14.961 13.380 7.665 1.00 0.00 +ATOM 401 H URA 113 1.132 13.074 5.439 1.00 0.00 +ATOM 402 H1 URA 113 0.418 14.488 6.111 1.00 0.00 +ATOM 403 H2 URA 113 14.884 14.367 7.765 1.00 0.00 +ATOM 404 H3 URA 113 14.331 12.862 8.233 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 5.00000 step= 10000 +REMARK THIS IS A SIMULATION BOX +CRYST1 16.065 16.065 16.065 90.00 90.00 90.00 P 1 1 +MODEL 21 +ATOM 1 O SLV 1 4.651 11.362 9.934 1.00 0.00 +ATOM 2 H SLV 1 3.943 10.685 9.769 1.00 0.00 +ATOM 3 H1 SLV 1 4.935 11.694 9.024 1.00 0.00 +ATOM 4 O SLV 2 11.901 13.010 15.341 1.00 0.00 +ATOM 5 H SLV 2 12.377 12.235 14.995 1.00 0.00 +ATOM 6 H1 SLV 2 12.194 12.966 0.221 1.00 0.00 +ATOM 7 O SLV 3 3.323 5.539 1.421 1.00 0.00 +ATOM 8 H SLV 3 2.733 5.997 0.751 1.00 0.00 +ATOM 9 H1 SLV 3 3.678 4.751 1.034 1.00 0.00 +ATOM 10 O SLV 4 0.849 12.721 15.882 1.00 0.00 +ATOM 11 H SLV 4 1.720 12.811 15.389 1.00 0.00 +ATOM 12 H1 SLV 4 0.638 11.829 15.743 1.00 0.00 +ATOM 13 O SLV 5 3.865 11.358 6.985 1.00 0.00 +ATOM 14 H SLV 5 4.565 11.184 6.268 1.00 0.00 +ATOM 15 H1 SLV 5 2.992 11.099 6.622 1.00 0.00 +ATOM 16 O SLV 6 15.132 3.524 10.075 1.00 0.00 +ATOM 17 H SLV 6 15.421 2.949 10.828 1.00 0.00 +ATOM 18 H1 SLV 6 14.545 2.989 9.446 1.00 0.00 +ATOM 19 O SLV 7 9.358 15.539 2.148 1.00 0.00 +ATOM 20 H SLV 7 9.467 14.864 2.848 1.00 0.00 +ATOM 21 H1 SLV 7 8.602 15.088 1.624 1.00 0.00 +ATOM 22 O SLV 8 12.958 8.556 5.695 1.00 0.00 +ATOM 23 H SLV 8 13.822 8.757 5.261 1.00 0.00 +ATOM 24 H1 SLV 8 12.467 8.374 4.919 1.00 0.00 +ATOM 25 O SLV 9 11.616 4.365 15.962 1.00 0.00 +ATOM 26 H SLV 9 12.239 3.985 15.280 1.00 0.00 +ATOM 27 H1 SLV 9 11.174 5.103 15.496 1.00 0.00 +ATOM 28 O SLV 10 2.420 0.111 5.063 1.00 0.00 +ATOM 29 H SLV 10 2.745 15.934 4.178 1.00 0.00 +ATOM 30 H1 SLV 10 1.477 0.421 4.856 1.00 0.00 +ATOM 31 O SLV 11 1.087 7.314 3.784 1.00 0.00 +ATOM 32 H SLV 11 0.981 7.326 2.801 1.00 0.00 +ATOM 33 H1 SLV 11 1.896 6.843 4.031 1.00 0.00 +ATOM 34 O SLV 12 11.158 1.984 4.057 1.00 0.00 +ATOM 35 H SLV 12 11.118 2.877 3.658 1.00 0.00 +ATOM 36 H1 SLV 12 11.229 1.504 3.241 1.00 0.00 +ATOM 37 O SLV 13 5.304 6.036 9.802 1.00 0.00 +ATOM 38 H SLV 13 5.832 6.891 9.911 1.00 0.00 +ATOM 39 H1 SLV 13 4.491 6.437 9.385 1.00 0.00 +ATOM 40 O SLV 14 12.470 8.250 2.706 1.00 0.00 +ATOM 41 H SLV 14 11.723 7.782 2.347 1.00 0.00 +ATOM 42 H1 SLV 14 13.216 7.682 2.405 1.00 0.00 +ATOM 43 O SLV 15 0.888 14.471 2.162 1.00 0.00 +ATOM 44 H SLV 15 1.144 13.576 1.750 1.00 0.00 +ATOM 45 H1 SLV 15 16.043 14.668 1.806 1.00 0.00 +ATOM 46 O SLV 16 4.646 1.285 14.340 1.00 0.00 +ATOM 47 H SLV 16 5.077 1.651 13.625 1.00 0.00 +ATOM 48 H1 SLV 16 4.072 1.940 14.818 1.00 0.00 +ATOM 49 O SLV 17 9.861 10.107 11.303 1.00 0.00 +ATOM 50 H SLV 17 9.171 10.706 11.765 1.00 0.00 +ATOM 51 H1 SLV 17 9.401 9.403 10.757 1.00 0.00 +ATOM 52 O SLV 18 6.083 6.633 0.476 1.00 0.00 +ATOM 53 H SLV 18 6.994 7.094 0.416 1.00 0.00 +ATOM 54 H1 SLV 18 5.794 6.602 15.614 1.00 0.00 +ATOM 55 O SLV 19 14.905 14.969 0.423 1.00 0.00 +ATOM 56 H SLV 19 14.623 14.144 16.037 1.00 0.00 +ATOM 57 H1 SLV 19 14.110 15.506 0.357 1.00 0.00 +ATOM 58 O SLV 20 6.063 8.478 10.477 1.00 0.00 +ATOM 59 H SLV 20 6.395 8.813 11.319 1.00 0.00 +ATOM 60 H1 SLV 20 5.440 9.245 10.283 1.00 0.00 +ATOM 61 O SLV 21 9.030 7.916 9.561 1.00 0.00 +ATOM 62 H SLV 21 8.095 7.796 9.727 1.00 0.00 +ATOM 63 H1 SLV 21 9.017 7.943 8.585 1.00 0.00 +ATOM 64 O SLV 22 9.797 14.651 10.314 1.00 0.00 +ATOM 65 H SLV 22 10.109 13.695 10.255 1.00 0.00 +ATOM 66 H1 SLV 22 9.069 14.684 9.637 1.00 0.00 +ATOM 67 O SLV 23 4.841 4.406 7.333 1.00 0.00 +ATOM 68 H SLV 23 3.880 4.210 7.344 1.00 0.00 +ATOM 69 H1 SLV 23 4.886 5.050 8.062 1.00 0.00 +ATOM 70 O SLV 24 2.847 10.372 1.329 1.00 0.00 +ATOM 71 H SLV 24 3.397 9.748 1.838 1.00 0.00 +ATOM 72 H1 SLV 24 3.062 11.183 1.832 1.00 0.00 +ATOM 73 O SLV 25 14.220 6.339 4.371 1.00 0.00 +ATOM 74 H SLV 25 14.360 6.573 3.472 1.00 0.00 +ATOM 75 H1 SLV 25 15.074 6.637 4.758 1.00 0.00 +ATOM 76 O SLV 26 5.896 4.488 4.687 1.00 0.00 +ATOM 77 H SLV 26 6.040 4.782 5.616 1.00 0.00 +ATOM 78 H1 SLV 26 5.715 3.576 4.791 1.00 0.00 +ATOM 79 O SLV 27 5.535 2.300 9.436 1.00 0.00 +ATOM 80 H SLV 27 5.284 2.703 8.557 1.00 0.00 +ATOM 81 H1 SLV 27 4.942 2.645 10.173 1.00 0.00 +ATOM 82 O SLV 28 9.351 0.405 7.441 1.00 0.00 +ATOM 83 H SLV 28 9.136 1.415 7.451 1.00 0.00 +ATOM 84 H1 SLV 28 10.290 0.463 7.038 1.00 0.00 +ATOM 85 O SLV 29 1.757 15.935 7.754 1.00 0.00 +ATOM 86 H SLV 29 2.265 16.006 6.895 1.00 0.00 +ATOM 87 H1 SLV 29 2.154 15.096 8.132 1.00 0.00 +ATOM 88 O SLV 30 13.957 0.774 13.850 1.00 0.00 +ATOM 89 H SLV 30 14.266 15.949 13.584 1.00 0.00 +ATOM 90 H1 SLV 30 13.670 0.560 14.753 1.00 0.00 +ATOM 91 O SLV 31 9.686 7.435 2.250 1.00 0.00 +ATOM 92 H SLV 31 9.339 7.800 1.369 1.00 0.00 +ATOM 93 H1 SLV 31 8.871 7.101 2.767 1.00 0.00 +ATOM 94 O SLV 32 2.092 2.763 6.082 1.00 0.00 +ATOM 95 H SLV 32 2.494 1.839 5.994 1.00 0.00 +ATOM 96 H1 SLV 32 2.294 3.323 5.310 1.00 0.00 +ATOM 97 O SLV 33 11.811 0.364 5.999 1.00 0.00 +ATOM 98 H SLV 33 11.536 0.799 5.163 1.00 0.00 +ATOM 99 H1 SLV 33 12.517 0.978 6.306 1.00 0.00 +ATOM 100 O SLV 34 6.411 15.233 10.368 1.00 0.00 +ATOM 101 H SLV 34 5.552 15.710 10.097 1.00 0.00 +ATOM 102 H1 SLV 34 6.415 14.419 9.777 1.00 0.00 +ATOM 103 O SLV 35 7.245 6.204 3.072 1.00 0.00 +ATOM 104 H SLV 35 6.852 5.508 3.659 1.00 0.00 +ATOM 105 H1 SLV 35 6.734 6.127 2.181 1.00 0.00 +ATOM 106 O SLV 36 11.625 13.747 12.665 1.00 0.00 +ATOM 107 H SLV 36 11.019 13.240 12.049 1.00 0.00 +ATOM 108 H1 SLV 36 11.502 13.506 13.646 1.00 0.00 +ATOM 109 O SLV 37 3.109 13.635 8.528 1.00 0.00 +ATOM 110 H SLV 37 3.240 12.884 7.915 1.00 0.00 +ATOM 111 H1 SLV 37 3.529 13.334 9.385 1.00 0.00 +ATOM 112 O SLV 38 7.517 5.788 13.974 1.00 0.00 +ATOM 113 H SLV 38 6.686 5.499 13.540 1.00 0.00 +ATOM 114 H1 SLV 38 8.035 4.945 14.272 1.00 0.00 +ATOM 115 O SLV 39 8.225 1.858 4.473 1.00 0.00 +ATOM 116 H SLV 39 9.113 2.104 4.197 1.00 0.00 +ATOM 117 H1 SLV 39 7.723 1.840 3.624 1.00 0.00 +ATOM 118 O SLV 40 14.896 9.668 4.411 1.00 0.00 +ATOM 119 H SLV 40 15.135 9.534 3.502 1.00 0.00 +ATOM 120 H1 SLV 40 14.750 10.662 4.515 1.00 0.00 +ATOM 121 O SLV 41 15.570 15.338 10.076 1.00 0.00 +ATOM 122 H SLV 41 15.877 15.922 9.341 1.00 0.00 +ATOM 123 H1 SLV 41 14.611 15.304 10.047 1.00 0.00 +ATOM 124 O SLV 42 7.730 1.068 15.394 1.00 0.00 +ATOM 125 H SLV 42 7.620 1.053 0.301 1.00 0.00 +ATOM 126 H1 SLV 42 7.660 0.135 15.148 1.00 0.00 +ATOM 127 O SLV 43 12.984 10.409 9.805 1.00 0.00 +ATOM 128 H SLV 43 12.688 9.483 9.588 1.00 0.00 +ATOM 129 H1 SLV 43 13.961 10.328 9.946 1.00 0.00 +ATOM 130 O SLV 44 12.265 0.037 16.007 1.00 0.00 +ATOM 131 H SLV 44 11.532 16.052 15.295 1.00 0.00 +ATOM 132 H1 SLV 44 11.798 0.127 0.780 1.00 0.00 +ATOM 133 O SLV 45 13.489 3.410 14.037 1.00 0.00 +ATOM 134 H SLV 45 13.663 2.423 13.927 1.00 0.00 +ATOM 135 H1 SLV 45 12.908 3.608 13.230 1.00 0.00 +ATOM 136 O SLV 46 4.374 14.796 15.217 1.00 0.00 +ATOM 137 H SLV 46 5.200 14.598 15.717 1.00 0.00 +ATOM 138 H1 SLV 46 4.490 15.706 14.922 1.00 0.00 +ATOM 139 O SLV 47 9.763 8.128 13.096 1.00 0.00 +ATOM 140 H SLV 47 8.857 7.920 12.736 1.00 0.00 +ATOM 141 H1 SLV 47 9.948 8.946 12.643 1.00 0.00 +ATOM 142 O SLV 48 8.819 3.606 14.721 1.00 0.00 +ATOM 143 H SLV 48 8.491 2.783 15.072 1.00 0.00 +ATOM 144 H1 SLV 48 9.116 3.412 13.788 1.00 0.00 +ATOM 145 O SLV 49 3.209 9.765 14.475 1.00 0.00 +ATOM 146 H SLV 49 3.993 9.874 13.878 1.00 0.00 +ATOM 147 H1 SLV 49 3.599 9.876 15.383 1.00 0.00 +ATOM 148 O SLV 50 15.446 1.087 7.653 1.00 0.00 +ATOM 149 H SLV 50 0.362 0.908 7.747 1.00 0.00 +ATOM 150 H1 SLV 50 15.464 1.736 6.979 1.00 0.00 +ATOM 151 O SLV 51 3.208 7.261 7.817 1.00 0.00 +ATOM 152 H SLV 51 2.379 6.895 7.413 1.00 0.00 +ATOM 153 H1 SLV 51 3.058 8.235 7.893 1.00 0.00 +ATOM 154 O SLV 52 10.839 12.256 9.835 1.00 0.00 +ATOM 155 H SLV 52 10.500 11.555 10.385 1.00 0.00 +ATOM 156 H1 SLV 52 11.758 11.870 9.687 1.00 0.00 +ATOM 157 O SLV 53 14.217 13.960 13.624 1.00 0.00 +ATOM 158 H SLV 53 14.175 13.024 13.386 1.00 0.00 +ATOM 159 H1 SLV 53 13.233 14.202 13.505 1.00 0.00 +ATOM 160 O SLV 54 11.989 6.646 14.137 1.00 0.00 +ATOM 161 H SLV 54 11.097 6.980 13.890 1.00 0.00 +ATOM 162 H1 SLV 54 11.975 5.876 13.522 1.00 0.00 +ATOM 163 O SLV 55 8.728 11.129 0.017 1.00 0.00 +ATOM 164 H SLV 55 8.099 11.710 15.567 1.00 0.00 +ATOM 165 H1 SLV 55 9.498 11.549 15.694 1.00 0.00 +ATOM 166 O SLV 56 3.347 15.370 2.447 1.00 0.00 +ATOM 167 H SLV 56 2.547 14.953 2.102 1.00 0.00 +ATOM 168 H1 SLV 56 3.888 15.134 1.695 1.00 0.00 +ATOM 169 O SLV 57 11.932 5.272 5.194 1.00 0.00 +ATOM 170 H SLV 57 11.850 4.686 4.379 1.00 0.00 +ATOM 171 H1 SLV 57 12.596 5.900 4.851 1.00 0.00 +ATOM 172 O SLV 58 3.343 3.184 11.126 1.00 0.00 +ATOM 173 H SLV 58 2.730 2.467 11.177 1.00 0.00 +ATOM 174 H1 SLV 58 2.940 3.982 10.677 1.00 0.00 +ATOM 175 O SLV 59 7.353 6.053 7.472 1.00 0.00 +ATOM 176 H SLV 59 8.237 5.581 7.274 1.00 0.00 +ATOM 177 H1 SLV 59 6.988 5.394 8.090 1.00 0.00 +ATOM 178 O SLV 60 4.815 11.110 12.789 1.00 0.00 +ATOM 179 H SLV 60 4.805 11.410 11.831 1.00 0.00 +ATOM 180 H1 SLV 60 4.263 11.798 13.155 1.00 0.00 +ATOM 181 O SLV 61 10.039 5.848 7.342 1.00 0.00 +ATOM 182 H SLV 61 10.755 6.279 7.843 1.00 0.00 +ATOM 183 H1 SLV 61 10.491 5.664 6.463 1.00 0.00 +ATOM 184 O SLV 62 15.075 6.521 1.833 1.00 0.00 +ATOM 185 H SLV 62 14.800 6.916 0.971 1.00 0.00 +ATOM 186 H1 SLV 62 15.266 5.590 1.555 1.00 0.00 +ATOM 187 O SLV 63 1.610 4.507 9.547 1.00 0.00 +ATOM 188 H SLV 63 0.862 4.008 9.890 1.00 0.00 +ATOM 189 H1 SLV 63 1.277 4.788 8.683 1.00 0.00 +ATOM 190 O SLV 64 8.373 8.023 15.900 1.00 0.00 +ATOM 191 H SLV 64 8.531 7.655 15.011 1.00 0.00 +ATOM 192 H1 SLV 64 8.586 9.004 15.838 1.00 0.00 +ATOM 193 O SLV 65 1.784 9.471 6.160 1.00 0.00 +ATOM 194 H SLV 65 0.891 9.802 5.915 1.00 0.00 +ATOM 195 H1 SLV 65 1.891 8.739 5.489 1.00 0.00 +ATOM 196 O SLV 66 10.405 15.953 13.790 1.00 0.00 +ATOM 197 H SLV 66 10.944 15.171 13.346 1.00 0.00 +ATOM 198 H1 SLV 66 9.786 0.297 13.121 1.00 0.00 +ATOM 199 O SLV 67 7.017 15.458 13.196 1.00 0.00 +ATOM 200 H SLV 67 6.845 15.603 12.230 1.00 0.00 +ATOM 201 H1 SLV 67 6.475 0.077 13.631 1.00 0.00 +ATOM 202 O SLV 68 0.237 2.154 12.403 1.00 0.00 +ATOM 203 H SLV 68 0.676 2.284 13.240 1.00 0.00 +ATOM 204 H1 SLV 68 15.478 1.695 12.614 1.00 0.00 +ATOM 205 O SLV 69 5.574 7.802 6.214 1.00 0.00 +ATOM 206 H SLV 69 5.052 7.415 6.950 1.00 0.00 +ATOM 207 H1 SLV 69 6.469 7.513 6.405 1.00 0.00 +ATOM 208 O SLV 70 2.561 2.773 0.220 1.00 0.00 +ATOM 209 H SLV 70 1.787 3.350 0.035 1.00 0.00 +ATOM 210 H1 SLV 70 2.115 1.840 0.350 1.00 0.00 +ATOM 211 O SLV 71 4.432 8.229 2.522 1.00 0.00 +ATOM 212 H SLV 71 5.018 7.649 1.946 1.00 0.00 +ATOM 213 H1 SLV 71 3.935 7.563 3.080 1.00 0.00 +ATOM 214 O SLV 72 12.871 14.778 3.234 1.00 0.00 +ATOM 215 H SLV 72 12.367 14.292 3.970 1.00 0.00 +ATOM 216 H1 SLV 72 13.059 14.106 2.609 1.00 0.00 +ATOM 217 O SLV 73 11.060 4.472 2.711 1.00 0.00 +ATOM 218 H SLV 73 11.161 4.328 1.744 1.00 0.00 +ATOM 219 H1 SLV 73 10.303 5.088 2.767 1.00 0.00 +ATOM 220 O SLV 74 0.657 14.811 12.460 1.00 0.00 +ATOM 221 H SLV 74 0.248 15.376 11.768 1.00 0.00 +ATOM 222 H1 SLV 74 15.915 14.539 12.909 1.00 0.00 +ATOM 223 O SLV 75 9.331 3.053 11.959 1.00 0.00 +ATOM 224 H SLV 75 9.111 2.447 11.125 1.00 0.00 +ATOM 225 H1 SLV 75 10.283 3.326 11.870 1.00 0.00 +ATOM 226 O SLV 76 12.505 15.689 10.030 1.00 0.00 +ATOM 227 H SLV 76 12.510 15.896 10.970 1.00 0.00 +ATOM 228 H1 SLV 76 11.668 15.097 9.956 1.00 0.00 +ATOM 229 O SLV 77 13.010 1.912 8.826 1.00 0.00 +ATOM 230 H SLV 77 12.530 1.141 9.324 1.00 0.00 +ATOM 231 H1 SLV 77 13.660 1.383 8.292 1.00 0.00 +ATOM 232 O SLV 78 8.775 13.900 14.576 1.00 0.00 +ATOM 233 H SLV 78 9.459 14.551 14.760 1.00 0.00 +ATOM 234 H1 SLV 78 8.014 14.482 14.308 1.00 0.00 +ATOM 235 O SLV 79 15.278 0.434 3.849 1.00 0.00 +ATOM 236 H SLV 79 14.366 0.068 3.931 1.00 0.00 +ATOM 237 H1 SLV 79 15.804 15.894 3.296 1.00 0.00 +ATOM 238 O SLV 80 3.414 6.610 4.882 1.00 0.00 +ATOM 239 H SLV 80 3.950 5.754 4.845 1.00 0.00 +ATOM 240 H1 SLV 80 3.846 6.996 5.694 1.00 0.00 +ATOM 241 O SLV 81 0.599 9.556 15.429 1.00 0.00 +ATOM 242 H SLV 81 1.487 9.751 15.055 1.00 0.00 +ATOM 243 H1 SLV 81 0.774 9.294 0.289 1.00 0.00 +ATOM 244 O SLV 82 2.727 7.443 11.033 1.00 0.00 +ATOM 245 H SLV 82 2.348 7.541 10.191 1.00 0.00 +ATOM 246 H1 SLV 82 1.893 7.352 11.563 1.00 0.00 +ATOM 247 O SLV 83 2.068 7.116 14.456 1.00 0.00 +ATOM 248 H SLV 83 2.712 7.733 14.077 1.00 0.00 +ATOM 249 H1 SLV 83 1.170 7.517 14.309 1.00 0.00 +ATOM 250 O SLV 84 8.654 1.302 10.112 1.00 0.00 +ATOM 251 H SLV 84 8.092 1.208 9.314 1.00 0.00 +ATOM 252 H1 SLV 84 8.878 0.349 10.334 1.00 0.00 +ATOM 253 O SLV 85 8.305 12.429 12.193 1.00 0.00 +ATOM 254 H SLV 85 8.498 13.016 12.941 1.00 0.00 +ATOM 255 H1 SLV 85 7.480 12.800 11.901 1.00 0.00 +ATOM 256 O SLV 86 13.419 2.921 6.168 1.00 0.00 +ATOM 257 H SLV 86 13.037 2.798 7.043 1.00 0.00 +ATOM 258 H1 SLV 86 12.749 3.456 5.657 1.00 0.00 +ATOM 259 O SLV 87 5.295 4.953 12.315 1.00 0.00 +ATOM 260 H SLV 87 5.391 5.305 11.388 1.00 0.00 +ATOM 261 H1 SLV 87 4.577 4.233 12.160 1.00 0.00 +ATOM 262 O SLV 88 2.330 9.643 9.007 1.00 0.00 +ATOM 263 H SLV 88 1.406 9.692 9.425 1.00 0.00 +ATOM 264 H1 SLV 88 2.039 9.820 8.038 1.00 0.00 +ATOM 265 O SLV 89 1.584 0.238 15.313 1.00 0.00 +ATOM 266 H SLV 89 2.263 15.696 14.814 1.00 0.00 +ATOM 267 H1 SLV 89 0.852 15.649 15.506 1.00 0.00 +ATOM 268 O SLV 90 4.530 13.828 5.243 1.00 0.00 +ATOM 269 H SLV 90 5.203 13.371 5.782 1.00 0.00 +ATOM 270 H1 SLV 90 4.578 14.764 5.511 1.00 0.00 +ATOM 271 O SLV 91 11.858 8.163 8.115 1.00 0.00 +ATOM 272 H SLV 91 11.233 8.920 8.249 1.00 0.00 +ATOM 273 H1 SLV 91 12.224 8.204 7.171 1.00 0.00 +ATOM 274 O SLV 92 2.527 3.788 3.427 1.00 0.00 +ATOM 275 H SLV 92 3.052 4.413 2.859 1.00 0.00 +ATOM 276 H1 SLV 92 1.670 3.698 2.894 1.00 0.00 +ATOM 277 O SLV 93 6.217 1.910 11.991 1.00 0.00 +ATOM 278 H SLV 93 6.527 2.011 11.017 1.00 0.00 +ATOM 279 H1 SLV 93 6.457 2.774 12.383 1.00 0.00 +ATOM 280 O SLV 94 6.969 9.349 13.180 1.00 0.00 +ATOM 281 H SLV 94 6.200 8.729 12.991 1.00 0.00 +ATOM 282 H1 SLV 94 6.433 10.161 13.309 1.00 0.00 +ATOM 283 O SLV 95 3.868 12.173 3.183 1.00 0.00 +ATOM 284 H SLV 95 3.977 12.846 3.913 1.00 0.00 +ATOM 285 H1 SLV 95 4.188 11.399 3.671 1.00 0.00 +ATOM 286 O SLV 96 4.713 7.533 12.749 1.00 0.00 +ATOM 287 H SLV 96 4.800 6.565 12.933 1.00 0.00 +ATOM 288 H1 SLV 96 4.035 7.569 12.031 1.00 0.00 +ATOM 289 O SLV 97 7.886 15.230 5.653 1.00 0.00 +ATOM 290 H SLV 97 8.366 15.593 6.483 1.00 0.00 +ATOM 291 H1 SLV 97 7.994 0.028 5.170 1.00 0.00 +ATOM 292 O SLV 98 14.687 7.690 15.445 1.00 0.00 +ATOM 293 H SLV 98 13.966 8.104 14.837 1.00 0.00 +ATOM 294 H1 SLV 98 15.420 8.329 15.258 1.00 0.00 +ATOM 295 O SLV 99 5.782 10.176 4.877 1.00 0.00 +ATOM 296 H SLV 99 6.245 9.798 4.124 1.00 0.00 +ATOM 297 H1 SLV 99 5.364 9.389 5.399 1.00 0.00 +ATOM 298 O SLV 100 2.949 12.966 13.657 1.00 0.00 +ATOM 299 H SLV 100 2.192 13.461 13.275 1.00 0.00 +ATOM 300 H1 SLV 100 3.393 13.515 14.345 1.00 0.00 +ATOM 301 C URA 101 12.914 10.157 13.504 1.00 0.00 +ATOM 302 O URA 101 13.633 11.047 13.898 1.00 0.00 +ATOM 303 N URA 101 13.394 8.934 13.032 1.00 0.00 +ATOM 304 N1 URA 101 11.565 10.147 13.924 1.00 0.00 +ATOM 305 H URA 101 12.727 8.177 12.876 1.00 0.00 +ATOM 306 H1 URA 101 14.428 8.840 12.967 1.00 0.00 +ATOM 307 H2 URA 101 11.163 10.941 14.372 1.00 0.00 +ATOM 308 H3 URA 101 11.071 9.258 13.927 1.00 0.00 +ATOM 309 C URA 102 5.925 2.155 1.718 1.00 0.00 +ATOM 310 O URA 102 7.050 1.657 1.912 1.00 0.00 +ATOM 311 N URA 102 4.883 1.820 2.541 1.00 0.00 +ATOM 312 N1 URA 102 5.947 3.522 1.354 1.00 0.00 +ATOM 313 H URA 102 5.002 0.972 3.081 1.00 0.00 +ATOM 314 H1 URA 102 3.945 2.157 2.339 1.00 0.00 +ATOM 315 H2 URA 102 6.788 3.868 0.946 1.00 0.00 +ATOM 316 H3 URA 102 5.105 4.062 1.412 1.00 0.00 +ATOM 317 C URA 103 15.324 3.573 2.361 1.00 0.00 +ATOM 318 O URA 103 0.256 3.968 1.729 1.00 0.00 +ATOM 319 N URA 103 15.330 3.603 3.804 1.00 0.00 +ATOM 320 N1 URA 103 14.132 3.160 1.790 1.00 0.00 +ATOM 321 H URA 103 15.131 4.527 4.200 1.00 0.00 +ATOM 322 H1 URA 103 15.829 2.835 4.261 1.00 0.00 +ATOM 323 H2 URA 103 13.381 2.798 2.403 1.00 0.00 +ATOM 324 H3 URA 103 14.110 3.039 0.794 1.00 0.00 +ATOM 325 C URA 104 11.233 12.547 5.744 1.00 0.00 +ATOM 326 O URA 104 11.743 12.685 4.641 1.00 0.00 +ATOM 327 N URA 104 11.561 11.431 6.522 1.00 0.00 +ATOM 328 N1 URA 104 10.686 13.535 6.476 1.00 0.00 +ATOM 329 H URA 104 11.165 11.345 7.415 1.00 0.00 +ATOM 330 H1 URA 104 12.141 10.639 6.132 1.00 0.00 +ATOM 331 H2 URA 104 10.891 14.429 6.078 1.00 0.00 +ATOM 332 H3 URA 104 10.264 13.367 7.382 1.00 0.00 +ATOM 333 C URA 105 11.695 5.074 10.902 1.00 0.00 +ATOM 334 O URA 105 11.848 4.425 11.935 1.00 0.00 +ATOM 335 N URA 105 12.773 5.514 10.121 1.00 0.00 +ATOM 336 N1 URA 105 10.601 5.947 10.866 1.00 0.00 +ATOM 337 H URA 105 12.518 5.988 9.267 1.00 0.00 +ATOM 338 H1 URA 105 13.612 4.902 10.078 1.00 0.00 +ATOM 339 H2 URA 105 10.129 6.191 11.751 1.00 0.00 +ATOM 340 H3 URA 105 10.565 6.625 10.126 1.00 0.00 +ATOM 341 C URA 106 15.465 6.380 7.472 1.00 0.00 +ATOM 342 O URA 106 0.571 6.066 7.268 1.00 0.00 +ATOM 343 N URA 106 15.142 7.706 7.335 1.00 0.00 +ATOM 344 N1 URA 106 14.387 5.510 7.292 1.00 0.00 +ATOM 345 H URA 106 14.205 8.007 7.146 1.00 0.00 +ATOM 346 H1 URA 106 15.889 8.376 7.152 1.00 0.00 +ATOM 347 H2 URA 106 14.650 4.599 6.916 1.00 0.00 +ATOM 348 H3 URA 106 13.549 5.847 6.866 1.00 0.00 +ATOM 349 C URA 107 7.189 11.988 7.996 1.00 0.00 +ATOM 350 O URA 107 6.933 12.917 8.732 1.00 0.00 +ATOM 351 N URA 107 7.695 12.284 6.681 1.00 0.00 +ATOM 352 N1 URA 107 7.895 11.014 8.680 1.00 0.00 +ATOM 353 H URA 107 7.462 13.196 6.231 1.00 0.00 +ATOM 354 H1 URA 107 7.909 11.509 6.073 1.00 0.00 +ATOM 355 H2 URA 107 8.473 10.378 8.111 1.00 0.00 +ATOM 356 H3 URA 107 8.107 11.144 9.651 1.00 0.00 +ATOM 357 C URA 108 6.570 13.596 1.900 1.00 0.00 +ATOM 358 O URA 108 6.897 14.583 1.221 1.00 0.00 +ATOM 359 N URA 108 6.969 13.533 3.247 1.00 0.00 +ATOM 360 N1 URA 108 6.126 12.391 1.310 1.00 0.00 +ATOM 361 H URA 108 7.320 14.389 3.673 1.00 0.00 +ATOM 362 H1 URA 108 6.687 12.749 3.805 1.00 0.00 +ATOM 363 H2 URA 108 5.939 11.520 1.791 1.00 0.00 +ATOM 364 H3 URA 108 6.049 12.369 0.292 1.00 0.00 +ATOM 365 C URA 109 13.441 11.507 1.576 1.00 0.00 +ATOM 366 O URA 109 13.723 12.572 1.116 1.00 0.00 +ATOM 367 N URA 109 14.119 10.382 1.145 1.00 0.00 +ATOM 368 N1 URA 109 12.245 11.260 2.081 1.00 0.00 +ATOM 369 H URA 109 13.812 9.458 1.467 1.00 0.00 +ATOM 370 H1 URA 109 14.611 10.432 0.260 1.00 0.00 +ATOM 371 H2 URA 109 11.957 11.794 2.913 1.00 0.00 +ATOM 372 H3 URA 109 11.844 10.356 1.983 1.00 0.00 +ATOM 373 C URA 110 15.654 6.886 11.896 1.00 0.00 +ATOM 374 O URA 110 0.135 7.726 12.575 1.00 0.00 +ATOM 375 N URA 110 15.668 6.986 10.539 1.00 0.00 +ATOM 376 N1 URA 110 15.229 5.699 12.502 1.00 0.00 +ATOM 377 H URA 110 15.902 7.839 10.065 1.00 0.00 +ATOM 378 H1 URA 110 15.781 6.090 10.052 1.00 0.00 +ATOM 379 H2 URA 110 15.318 5.680 13.518 1.00 0.00 +ATOM 380 H3 URA 110 14.898 4.960 11.897 1.00 0.00 +ATOM 381 C URA 111 15.900 11.041 10.945 1.00 0.00 +ATOM 382 O URA 111 15.624 9.982 10.410 1.00 0.00 +ATOM 383 N URA 111 0.824 11.166 11.893 1.00 0.00 +ATOM 384 N1 URA 111 15.528 12.258 10.343 1.00 0.00 +ATOM 385 H URA 111 0.845 12.086 12.395 1.00 0.00 +ATOM 386 H1 URA 111 1.022 10.440 12.499 1.00 0.00 +ATOM 387 H2 URA 111 14.752 12.199 9.670 1.00 0.00 +ATOM 388 H3 URA 111 16.011 13.102 10.531 1.00 0.00 +ATOM 389 C URA 112 8.968 9.231 5.462 1.00 0.00 +ATOM 390 O URA 112 9.284 9.225 6.647 1.00 0.00 +ATOM 391 N URA 112 9.493 10.139 4.610 1.00 0.00 +ATOM 392 N1 URA 112 8.242 8.213 4.846 1.00 0.00 +ATOM 393 H URA 112 10.243 10.682 4.971 1.00 0.00 +ATOM 394 H1 URA 112 9.453 10.088 3.563 1.00 0.00 +ATOM 395 H2 URA 112 8.125 8.130 3.859 1.00 0.00 +ATOM 396 H3 URA 112 8.064 7.418 5.425 1.00 0.00 +ATOM 397 C URA 113 15.968 13.122 6.227 1.00 0.00 +ATOM 398 O URA 113 0.032 12.106 6.891 1.00 0.00 +ATOM 399 N URA 113 0.487 13.276 4.993 1.00 0.00 +ATOM 400 N1 URA 113 14.919 14.021 6.615 1.00 0.00 +ATOM 401 H URA 113 1.498 12.994 5.083 1.00 0.00 +ATOM 402 H1 URA 113 0.158 14.066 4.490 1.00 0.00 +ATOM 403 H2 URA 113 14.867 14.973 6.244 1.00 0.00 +ATOM 404 H3 URA 113 14.361 13.769 7.435 1.00 0.00 +TER +ENDMDL diff --git a/examples/larutan/UreaAir/SistemLarutan/leap.log b/examples/larutan/UreaAir/SistemLarutan/leap.log new file mode 100644 index 0000000..b1a90da --- /dev/null +++ b/examples/larutan/UreaAir/SistemLarutan/leap.log @@ -0,0 +1,297 @@ +log started: Thu Apr 28 23:05:06 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> loadamberparams /home/adit/miniconda3/dat/leap/parm/frcmod.ions1lm_iod +Loading parameters: /home/adit/miniconda3/dat/leap/parm/frcmod.ions1lm_iod +Reading force field modification type file (frcmod) +Reading title: +Li/Merz ion parameters of monovalent ions for TIP3P, SPC/E and TIP4P/EW water models (12-6 IOD set) +(UNKNOWN ATOM TYPE: Li+) +(UNKNOWN ATOM TYPE: Na+) +(UNKNOWN ATOM TYPE: K+) +(UNKNOWN ATOM TYPE: Rb+) +(UNKNOWN ATOM TYPE: Cs+) +(UNKNOWN ATOM TYPE: Tl+) +(UNKNOWN ATOM TYPE: Cu+) +(UNKNOWN ATOM TYPE: Ag+) +(UNKNOWN ATOM TYPE: NH4+) +(UNKNOWN ATOM TYPE: HE+) +(UNKNOWN ATOM TYPE: HZ+) +(UNKNOWN ATOM TYPE: H3O+) +(UNKNOWN ATOM TYPE: F-) +(UNKNOWN ATOM TYPE: Cl-) +(UNKNOWN ATOM TYPE: Br-) +(UNKNOWN ATOM TYPE: I-) +> loadoff ../urea/URA.lib +Loading library: ../urea/URA.lib +Loading: URA +> loadamberparams ../urea/urea.frcmod +Loading parameters: ../urea/urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> loadoff ../water/water.lib +Loading library: ../water/water.lib +Loading: SLV +> loadamberparams ../water/water.frcmod +Loading parameters: ../water/water.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> SYSTEM = loadpdb system_init.pdb +Loading PDB file: ./system_init.pdb + (starting new molecule for chain B) +Matching PDB residue names to LEaP variables. +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with URA +Starting new chain with URA +Starting new chain with URA +Starting new chain with URA +Starting new chain with URA +Starting new chain with URA +Starting new chain with URA +Starting new chain with URA +Starting new chain with URA +Starting new chain with URA +Starting new chain with URA +Starting new chain with URA + total atoms in file: 404 +> list +SLV SYSTEM URA gaff +> saveamberparm SYSTEM system.prmtop system.inpcrd +Checking Unit. + +/home/adit/miniconda3/bin/teLeap: Warning! +The unperturbed charge of the unit (-0.013100) is not integral. + +/home/adit/miniconda3/bin/teLeap: Warning! +The unperturbed charge of the unit (-0.013100) is not zero. + +/home/adit/miniconda3/bin/teLeap: Note. +Ignoring the error and warning from Unit Checking. + +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 39 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 100 + URA 13 + ) + (no restraints) +> savepdb SYSTEM system.pdb +Writing pdb file: system.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 2; Notes = 1. diff --git a/examples/larutan/UreaAir/SistemLarutan/md.mdp b/examples/larutan/UreaAir/SistemLarutan/md.mdp new file mode 100644 index 0000000..6cde934 --- /dev/null +++ b/examples/larutan/UreaAir/SistemLarutan/md.mdp @@ -0,0 +1,5 @@ +; to test +; gmx grompp -f md.mdp -c em.gro -p system_GMX.top -o md.tpr +; gmx mdrun -ntmpi 1 -v -deffnm md +integrator = md +nsteps = 10000 diff --git a/examples/larutan/UreaAir/SistemLarutan/mdout.mdp b/examples/larutan/UreaAir/SistemLarutan/mdout.mdp new file mode 100644 index 0000000..73ef251 --- /dev/null +++ b/examples/larutan/UreaAir/SistemLarutan/mdout.mdp @@ -0,0 +1,312 @@ +; +; File 'mdout.mdp' was generated +; By user: unknown (1000) +; On host: compute +; At date: Thu Apr 28 23:06:12 2022 +; +; Created by: +; :-) GROMACS - gmx grompp, 2021.3 (-: +; +; Executable: /usr/local/gromacs/bin/gmx +; Data prefix: /usr/local/gromacs +; Working dir: /home/adit/MySoftware/CMMDE/test/larutan/SistemLarutan +; Command line: +; gmx -quiet grompp -c npt.gro -f nvep.mdp -maxwarn 2 -o nvep.tpr -p system_GMX.top + +; VARIOUS PREPROCESSING OPTIONS +; Preprocessor information: use cpp syntax. +; e.g.: -I/home/joe/doe -I/home/mary/roe +include = +; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) +define = + +; RUN CONTROL PARAMETERS +integrator = md +; Start time and timestep in ps +tinit = 0 +dt = 0.0005 +nsteps = 10000 +; For exact run continuation or redoing part of a run +init-step = 0 +; Part index is updated automatically on checkpointing (keeps files separate) +simulation-part = 1 +; Multiple time-stepping +mts = no +; mode for center of mass motion removal +comm-mode = Linear +; number of steps for center of mass motion removal +nstcomm = 100 +; group(s) for center of mass motion removal +comm-grps = + +; LANGEVIN DYNAMICS OPTIONS +; Friction coefficient (amu/ps) and random seed +bd-fric = 0 +ld-seed = -1 + +; ENERGY MINIMIZATION OPTIONS +; Force tolerance and initial step-size +emtol = 10 +emstep = 0.01 +; Max number of iterations in relax-shells +niter = 20 +; Step size (ps^2) for minimization of flexible constraints +fcstep = 0 +; Frequency of steepest descents steps when doing CG +nstcgsteep = 1000 +nbfgscorr = 10 + +; TEST PARTICLE INSERTION OPTIONS +rtpi = 0.05 + +; OUTPUT CONTROL OPTIONS +; Output frequency for coords (x), velocities (v) and forces (f) +nstxout = 500 +nstvout = 500 +nstfout = 0 +; Output frequency for energies to log file and energy file +nstlog = 500 +nstcalcenergy = 100 +nstenergy = 500 +; Output frequency and precision for .xtc file +nstxout-compressed = 0 +compressed-x-precision = 1000 +; This selects the subset of atoms for the compressed +; trajectory file. You can select multiple groups. By +; default, all atoms will be written. +compressed-x-grps = +; Selection of energy groups +energygrps = + +; NEIGHBORSEARCHING PARAMETERS +; cut-off scheme (Verlet: particle based cut-offs) +cutoff-scheme = Verlet +; nblist update frequency +nstlist = 10 +; Periodic boundary conditions: xyz, no, xy +pbc = xyz +periodic-molecules = no +; Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom, +; a value of -1 means: use rlist +verlet-buffer-tolerance = 0.005 +; nblist cut-off +rlist = 1 +; long-range cut-off for switched potentials + +; OPTIONS FOR ELECTROSTATICS AND VDW +; Method for doing electrostatics +coulombtype = PME +coulomb-modifier = Potential-shift-Verlet +rcoulomb-switch = 0 +rcoulomb = 0.7113990804113833 +; Relative dielectric constant for the medium and the reaction field +epsilon-r = 1 +epsilon-rf = 0 +; Method for doing Van der Waals +vdw-type = Cut-off +vdw-modifier = Potential-shift-Verlet +; cut-off lengths +rvdw-switch = 0 +rvdw = 0.7113990804113833 +; Apply long range dispersion corrections for Energy and Pressure +DispCorr = EnerPres +; Extension of the potential lookup tables beyond the cut-off +table-extension = 1 +; Separate tables between energy group pairs +energygrp-table = +; Spacing for the PME/PPPM FFT grid +fourierspacing = 0.16 +; FFT grid size, when a value is 0 fourierspacing will be used +fourier-nx = 0 +fourier-ny = 0 +fourier-nz = 0 +; EWALD/PME/PPPM parameters +pme_order = 4 +ewald-rtol = 1e-05 +ewald-rtol-lj = 0.001 +lj-pme-comb-rule = Geometric +ewald-geometry = 3d +epsilon-surface = 0 +implicit-solvent = no + +; OPTIONS FOR WEAK COUPLING ALGORITHMS +; Temperature coupling +tcoupl = no +nsttcouple = -1 +nh-chain-length = 10 +print-nose-hoover-chain-variables = no +; Groups to couple separately +tc-grps = +; Time constant (ps) and reference temperature (K) +tau-t = +ref-t = +; pressure coupling +pcoupl = no +pcoupltype = Isotropic +nstpcouple = -1 +; Time constant (ps), compressibility (1/bar) and reference P (bar) +tau-p = 1 +compressibility = +ref-p = +; Scaling of reference coordinates, No, All or COM +refcoord-scaling = No + +; OPTIONS FOR QMMM calculations +QMMM = no +; Groups treated with MiMiC +QMMM-grps = + +; SIMULATED ANNEALING +; Type of annealing for each temperature group (no/single/periodic) +annealing = +; Number of time points to use for specifying annealing in each group +annealing-npoints = +; List of times at the annealing points for each group +annealing-time = +; Temp. at each annealing point, for each group. +annealing-temp = + +; GENERATE VELOCITIES FOR STARTUP RUN +gen_vel = no +gen-temp = 300 +gen-seed = -1 + +; OPTIONS FOR BONDS +constraints = none +; Type of constraint algorithm +constraint-algorithm = Lincs +; Do not constrain the start configuration +continuation = yes +; Use successive overrelaxation to reduce the number of shake iterations +Shake-SOR = no +; Relative tolerance of shake +shake-tol = 0.0001 +; Highest order in the expansion of the constraint coupling matrix +lincs-order = 4 +; Number of iterations in the final step of LINCS. 1 is fine for +; normal simulations, but use 2 to conserve energy in NVE runs. +; For energy minimization with constraints it should be 4 to 8. +lincs-iter = 1 +; Lincs will write a warning to the stderr if in one step a bond +; rotates over more degrees than +lincs-warnangle = 30 +; Convert harmonic bonds to morse potentials +morse = no + +; ENERGY GROUP EXCLUSIONS +; Pairs of energy groups for which all non-bonded interactions are excluded +energygrp-excl = + +; WALLS +; Number of walls, type, atom types, densities and box-z scale factor for Ewald +nwall = 0 +wall-type = 9-3 +wall-r-linpot = -1 +wall-atomtype = +wall-density = +wall-ewald-zfac = 3 + +; COM PULLING +pull = no + +; AWH biasing +awh = no + +; ENFORCED ROTATION +; Enforced rotation: No or Yes +rotation = no + +; Group to display and/or manipulate in interactive MD session +IMD-group = + +; NMR refinement stuff +; Distance restraints type: No, Simple or Ensemble +disre = No +; Force weighting of pairs in one distance restraint: Conservative or Equal +disre-weighting = Conservative +; Use sqrt of the time averaged times the instantaneous violation +disre-mixed = no +disre-fc = 1000 +disre-tau = 0 +; Output frequency for pair distances to energy file +nstdisreout = 100 +; Orientation restraints: No or Yes +orire = no +; Orientation restraints force constant and tau for time averaging +orire-fc = 0 +orire-tau = 0 +orire-fitgrp = +; Output frequency for trace(SD) and S to energy file +nstorireout = 100 + +; Free energy variables +free-energy = no +couple-moltype = +couple-lambda0 = vdw-q +couple-lambda1 = vdw-q +couple-intramol = no +init-lambda = -1 +init-lambda-state = -1 +delta-lambda = 0 +nstdhdl = 50 +fep-lambdas = +mass-lambdas = +coul-lambdas = +vdw-lambdas = +bonded-lambdas = +restraint-lambdas = +temperature-lambdas = +calc-lambda-neighbors = 1 +init-lambda-weights = +dhdl-print-energy = no +sc-alpha = 0 +sc-power = 1 +sc-r-power = 6 +sc-sigma = 0.3 +sc-coul = no +separate-dhdl-file = yes +dhdl-derivatives = yes +dh_hist_size = 0 +dh_hist_spacing = 0.1 + +; Non-equilibrium MD stuff +acc-grps = +accelerate = +freezegrps = +freezedim = +cos-acceleration = 0 +deform = + +; simulated tempering variables +simulated-tempering = no +simulated-tempering-scaling = geometric +sim-temp-low = 300 +sim-temp-high = 300 + +; Ion/water position swapping for computational electrophysiology setups +; Swap positions along direction: no, X, Y, Z +swapcoords = no +adress = no + +; User defined thingies +user1-grps = +user2-grps = +userint1 = 0 +userint2 = 0 +userint3 = 0 +userint4 = 0 +userreal1 = 0 +userreal2 = 0 +userreal3 = 0 +userreal4 = 0 +; Electric fields +; Format for electric-field-x, etc. is: four real variables: +; amplitude (V/nm), frequency omega (1/ps), time for the pulse peak (ps), +; and sigma (ps) width of the pulse. Omega = 0 means static field, +; sigma = 0 means no pulse, leaving the field to be a cosine function. +electric-field-x = 0 0 0 0 +electric-field-y = 0 0 0 0 +electric-field-z = 0 0 0 0 + +; Density guided simulation +density-guided-simulation-active = false diff --git a/examples/larutan/UreaAir/SistemLarutan/mini.edr b/examples/larutan/UreaAir/SistemLarutan/mini.edr new file mode 100644 index 0000000..72e1a3a Binary files /dev/null and b/examples/larutan/UreaAir/SistemLarutan/mini.edr differ diff --git a/examples/larutan/UreaAir/SistemLarutan/mini.gro b/examples/larutan/UreaAir/SistemLarutan/mini.gro new file mode 100644 index 0000000..442bba2 --- /dev/null +++ b/examples/larutan/UreaAir/SistemLarutan/mini.gro @@ -0,0 +1,407 @@ +system + 404 + 1SLV O 1 0.682 0.076 0.216 + 1SLV H 2 0.707 0.147 0.279 + 1SLV H1 3 0.583 0.083 0.210 + 2SLV O 4 0.361 0.189 0.582 + 2SLV H 5 0.384 0.273 0.535 + 2SLV H1 6 0.432 0.180 0.650 + 3SLV O 7 0.020 0.744 1.097 + 3SLV H 8 0.038 0.749 0.999 + 3SLV H1 9 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110URA H3 380 0.694 0.278 1.265 + 111URA C 381 1.024 0.365 0.838 + 111URA O 382 0.948 0.270 0.839 + 111URA N 383 1.155 0.348 0.879 + 111URA N1 384 1.002 0.470 0.751 + 111URA H 385 1.187 0.258 0.910 + 111URA H1 386 1.224 0.419 0.855 + 111URA H2 387 0.910 0.482 0.710 + 111URA H3 388 1.081 0.522 0.713 + 112URA C 389 0.185 0.559 0.510 + 112URA O 390 0.224 0.461 0.572 + 112URA N 391 0.062 0.553 0.446 + 112URA N1 392 0.223 0.685 0.553 + 112URA H 393 0.034 0.468 0.400 + 112URA H1 394 1.622 0.632 0.452 + 112URA H2 395 0.311 0.694 0.602 + 112URA H3 396 0.184 0.767 0.508 + 113URA C 397 0.447 1.024 0.469 + 113URA O 398 0.359 0.942 0.448 + 113URA N 399 0.414 1.145 0.529 + 113URA N1 400 0.553 1.031 0.380 + 113URA H 401 0.333 1.150 0.589 + 113URA H1 402 0.465 1.229 0.504 + 113URA H2 403 0.579 0.948 0.329 + 113URA H3 404 0.615 1.112 0.381 + 1.62280 1.62280 1.62280 diff --git a/examples/larutan/UreaAir/SistemLarutan/mini.log b/examples/larutan/UreaAir/SistemLarutan/mini.log new file mode 100644 index 0000000..6c298c7 --- /dev/null +++ b/examples/larutan/UreaAir/SistemLarutan/mini.log @@ -0,0 +1,13354 @@ + :-) GROMACS - gmx mdrun, 2021.3 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021.3 +Executable: /usr/local/gromacs/bin/gmx +Data prefix: /usr/local/gromacs +Working dir: /home/adit/MySoftware/CMMDE/test/larutan/SistemLarutan +Process ID: 58096 +Command line: + gmx -quiet mdrun -deffnm mini -ntmpi 1 + +GROMACS version: 2021.3 +Verified release checksum is c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb +Precision: mixed +Memory model: 64 bit +MPI library: thread_mpi +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: AVX2_256 +FFT library: fftw-3.3.8-sse2-avx-avx2-avx2_128 +RDTSCP usage: enabled +TNG support: enabled +Hwloc support: disabled +Tracing support: disabled +C compiler: /usr/bin/cc GNU 9.3.0 +C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /usr/bin/c++ GNU 9.3.0 +C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 4 cores, 8 logical cores +Hardware detected: + CPU info: + Vendor: Intel + Brand: 11th Gen Intel(R) Core(TM) i7-1165G7 @ 2.80GHz + Family: 6 Model: 140 Stepping: 1 + Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic + Number of AVX-512 FMA units: 1 (AVX2 is faster w/o 2 AVX-512 FMA units) + Hardware topology: Basic + Sockets, cores, and logical processors: + Socket 0: [ 0 4] [ 1 5] [ 2 6] [ 3 7] + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ +https://doi.org/10.5281/zenodo.5053201 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = steep + tinit = 0 + dt = 0.001 + nsteps = 50000 + init-step = 0 + simulation-part = 1 + mts = false + comm-mode = Linear + nstcomm = 100 + bd-fric = 0 + ld-seed = 2143280071 + emtol = 100 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 0 + nstvout = 0 + nstfout = 0 + nstlog = 1000 + nstcalcenergy = 100 + nstenergy = 1000 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 5 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = 0.005 + rlist = 0.746969 + coulombtype = PME + coulomb-modifier = Potential-shift + rcoulomb-switch = 0 + rcoulomb = 0.711399 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Potential-shift + rvdw-switch = 0 + rvdw = 0.711399 + DispCorr = No + table-extension = 1 + fourierspacing = 0.12 + fourier-nx = 14 + fourier-ny = 14 + fourier-nz = 14 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 0.001 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = No + nsttcouple = -1 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = No + pcoupltype = Isotropic + nstpcouple = -1 + tau-p = 1 + compressibility (3x3): + compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p (3x3): + ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + refcoord-scaling = No + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = false + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: + x: + E0 = 0 + omega = 0 + t0 = 0 + sigma = 0 + y: + E0 = 0 + omega = 0 + t0 = 0 + sigma = 0 + z: + E0 = 0 + omega = 0 + t0 = 0 + sigma = 0 + density-guided-simulation: + active = false + group = protein + similarity-measure = inner-product + atom-spreading-weight = unity + force-constant = 1e+09 + gaussian-transform-spreading-width = 0.2 + gaussian-transform-spreading-range-in-multiples-of-width = 4 + reference-density-filename = reference.mrc + nst = 1 + normalize-densities = true + adaptive-force-scaling = false + adaptive-force-scaling-time-constant = 4 + shift-vector = + transformation-matrix = +grpopts: + nrdf: 1209 + ref-t: 0 + tau-t: 0 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Using 1 MPI thread +Using 1 OpenMP thread + + +NOTE: Thread affinity was not set. +System total charge: -0.000 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.227763 nm for Ewald +Potential shift: LJ r^-12: -5.952e+01 r^-6: -7.715e+00, Ewald -1.406e-05 +Initialized non-bonded Ewald tables, spacing: 7.87e-04 size: 905 + +Generated table with 873 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 873 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 873 data points for 1-4 LJ12. +Tabscale = 500 points/nm + + +Using SIMD 4x8 nonbonded short-range kernels + +Using a 4x8 pair-list setup: + updated every 5 steps, buffer 0.036 nm, rlist 0.747 nm + +Using Lorentz-Berthelot Lennard-Jones combination rule +Removing pbc first time + +Note that activating steepest-descent energy minimization via the integrator .mdp option and the command gmx mdrun may be available in a different form in a future version of GROMACS, e.g. gmx minimize and an .mdp option. +Initiating Steepest Descents +Started Steepest Descents on rank 0 Thu Apr 28 23:05:06 2022 + + +Steepest Descents: + Tolerance (Fmax) = 1.00000e+02 + Number of steps = 50000 + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.27511e+02 1.20132e+02 5.71891e-04 6.10646e-04 -6.94878e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66112e+03 4.75852e+10 1.99879e+02 8.75465e+02 4.75852e+10 + Pressure (bar) + 7.39584e+11 + + Step Time + 1 1.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.45908e+02 1.25623e+02 5.77079e-04 6.17230e-04 -6.94879e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66112e+03 6.11978e+08 -4.42809e+02 8.74625e+02 6.11976e+08 + Pressure (bar) + 9.51207e+09 + + Step Time + 2 2.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.46345e+02 1.48021e+02 5.68228e-03 7.31842e-03 -6.95025e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66140e+03 6.89003e+07 -9.94609e+02 8.73495e+02 6.88969e+07 + Pressure (bar) + 1.07110e+09 + + Step Time + 3 3.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.79711e+02 1.81700e+02 5.76356e-01 4.99901e-01 -6.95629e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66407e+03 1.00414e+07 -1.18887e+03 8.74343e+02 1.00380e+07 + Pressure (bar) + 1.56197e+08 + + Step Time + 4 4.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.13298e+02 2.44432e+02 8.19077e-01 5.41949e-01 -6.95034e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66418e+03 2.30089e+06 -1.99918e+03 8.74690e+02 2.29716e+06 + Pressure (bar) + 3.58451e+07 + + Step Time + 5 5.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.89662e+02 2.65159e+02 5.08729e+00 4.66507e+00 -6.94281e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66581e+03 5.59789e+05 -1.75833e+03 8.76769e+02 5.56499e+05 + Pressure (bar) + 8.76191e+06 + + Step Time + 6 6.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.28999e+03 4.16752e+02 1.01545e+01 7.11188e+00 -6.88803e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66853e+03 1.26748e+05 -1.69945e+03 8.77478e+02 1.24975e+05 + Pressure (bar) + 2.00917e+06 + + Step Time + 7 7.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.75666e+03 6.60583e+02 2.24175e+01 1.54032e+01 -6.79847e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.67079e+03 2.72578e+04 -6.38419e+02 8.86890e+02 2.82838e+04 + Pressure (bar) + 4.45386e+05 + + Step Time + 8 8.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.36223e+03 1.17917e+03 3.15208e+01 2.30159e+01 -6.64435e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.67514e+03 9.72499e+03 -4.25057e+02 9.20024e+02 1.51341e+04 + Pressure (bar) + 1.45723e+05 + + Step Time + 9 9.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.35360e+03 1.05482e+03 3.01348e+01 2.30995e+01 -6.78497e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.67458e+03 6.47738e+03 -6.55706e+02 9.18313e+02 9.52028e+03 + Pressure (bar) + 1.00038e+05 + + Step Time + 10 10.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.48340e+03 8.31981e+02 2.78888e+01 2.56119e+01 -6.95291e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.67260e+03 8.39737e+03 -1.06444e+03 9.08976e+02 7.93124e+03 + Pressure (bar) + 1.34496e+05 + + Step Time + 11 11.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.72811e+03 1.09065e+03 3.03131e+01 2.69800e+01 -6.94306e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.67331e+03 3.79708e+03 -3.88717e+02 9.28297e+02 6.53245e+03 + Pressure (bar) + 4.89801e+04 + + Step Time + 12 12.00000 + + Step Time + 13 13.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.65027e+03 8.19871e+02 3.03736e+01 2.72763e+01 -6.93832e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.67362e+03 3.33957e+03 -3.63271e+02 9.00070e+02 2.72360e+03 + Pressure (bar) + 5.78738e+04 + + Step Time + 14 14.00000 + + Step Time + 15 15.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.11187e+02 6.24876e+02 3.19434e+01 2.84510e+01 -6.93375e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.67343e+03 3.57261e+03 -3.35915e+02 8.69593e+02 1.72239e+03 + Pressure (bar) + 6.81373e+04 + + Step Time + 16 16.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.14124e+03 6.96482e+02 3.14891e+01 2.82570e+01 -6.93403e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.67348e+03 2.57966e+03 -2.19908e+02 8.70447e+02 1.44725e+03 + Pressure (bar) + 4.81234e+04 + + Step Time + 17 17.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.33234e+02 4.95082e+02 3.03686e+01 2.78910e+01 -6.93413e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.67311e+03 3.42356e+03 -2.60056e+02 8.48227e+02 1.21826e+03 + Pressure (bar) + 6.83033e+04 + + Step Time + 18 18.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.68955e+02 6.17489e+02 3.07161e+01 2.81044e+01 -6.93211e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.67265e+03 2.10284e+03 -1.58799e+02 8.55095e+02 7.64812e+02 + Pressure (bar) + 4.15237e+04 + + Step Time + 19 19.00000 + + Step Time + 20 20.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.86070e+02 4.72931e+02 3.03323e+01 2.80997e+01 -6.92951e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.67185e+03 2.07449e+03 -2.11710e+02 8.35890e+02 -1.62679e+02 + Pressure (bar) + 4.65873e+04 + + Step Time + 21 21.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.30891e+02 3.84084e+02 3.22285e+01 3.05944e+01 -6.90841e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66677e+03 1.39096e+03 -3.07393e+02 7.94693e+02 -1.01761e+03 + Pressure (bar) + 3.33617e+04 + + Step Time + 22 22.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.11603e+02 3.03693e+02 3.13824e+01 3.05242e+01 -6.90763e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66557e+03 1.32298e+03 -3.40275e+02 7.85404e+02 -1.32716e+03 + Pressure (bar) + 3.58872e+04 + + Step Time + 23 23.00000 + + Step Time + 24 24.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.33350e+02 3.05285e+02 3.22727e+01 3.14107e+01 -6.90186e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66435e+03 1.07957e+03 -3.49313e+02 7.75287e+02 -1.66340e+03 + Pressure (bar) + 3.03751e+04 + + Step Time + 25 25.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.24476e+02 2.17625e+02 3.32563e+01 3.40362e+01 -6.88669e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65917e+03 1.04594e+03 -4.34221e+02 7.23238e+02 -1.72171e+03 + Pressure (bar) + 3.11890e+04 + + Step Time + 26 26.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.54684e+01 2.09934e+02 3.46745e+01 3.52233e+01 -6.88336e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65865e+03 7.19538e+02 -4.47908e+02 7.23380e+02 -2.29523e+03 + Pressure (bar) + 2.35795e+04 + + Step Time + 27 27.00000 + + Step Time + 28 28.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.66383e+02 1.78983e+02 3.65940e+01 3.76122e+01 -6.88093e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65700e+03 6.40231e+02 -4.98242e+02 6.92215e+02 -2.41011e+03 + Pressure (bar) + 2.38509e+04 + + Step Time + 29 29.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.34038e+02 1.70714e+02 3.78735e+01 3.89107e+01 -6.87643e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65596e+03 5.39187e+02 -5.25581e+02 6.85685e+02 -2.58201e+03 + Pressure (bar) + 1.93716e+04 + + Step Time + 30 30.00000 + + Step Time + 31 31.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.97874e+01 1.65783e+02 3.90027e+01 4.01499e+01 -6.88290e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65668e+03 4.98240e+02 -5.47036e+02 6.72232e+02 -2.69540e+03 + Pressure (bar) + 2.01784e+04 + + Step Time + 32 32.00000 + + Step Time + 33 33.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.17172e+02 1.53189e+02 3.94298e+01 4.08180e+01 -6.87371e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65485e+03 4.59765e+02 -5.67829e+02 6.62350e+02 -2.75683e+03 + Pressure (bar) + 1.84020e+04 + + Step Time + 34 34.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.29743e+02 1.67248e+02 4.11213e+01 4.21974e+01 -6.88773e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65694e+03 4.22279e+02 -5.82947e+02 6.55561e+02 -2.78863e+03 + Pressure (bar) + 1.82109e+04 + + Step Time + 35 35.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.55396e+02 1.51129e+02 4.09035e+01 4.25630e+01 -6.87281e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65434e+03 4.04625e+02 -6.02524e+02 6.45599e+02 -2.82352e+03 + Pressure (bar) + 1.70334e+04 + + Step Time + 36 36.00000 + + Step Time + 37 37.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.34473e+01 1.39187e+02 4.18427e+01 4.31540e+01 -6.88351e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65590e+03 3.84102e+02 -6.08986e+02 6.42547e+02 -2.96749e+03 + Pressure (bar) + 1.73234e+04 + + Step Time + 38 38.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.64845e+02 1.43073e+02 4.39715e+01 4.57867e+01 -6.87628e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65436e+03 3.02001e+02 -6.72642e+02 6.13576e+02 -3.02063e+03 + Pressure (bar) + 1.44164e+04 + + Step Time + 39 39.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.57477e+01 1.32098e+02 4.51615e+01 4.63935e+01 -6.89212e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65645e+03 2.79216e+02 -6.79063e+02 6.10407e+02 -3.15338e+03 + Pressure (bar) + 1.49023e+04 + + Step Time + 40 40.00000 + + Step Time + 41 41.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.35467e+01 1.23469e+02 4.51223e+01 4.66328e+01 -6.88567e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65550e+03 2.68823e+02 -6.92367e+02 6.03414e+02 -3.20374e+03 + Pressure (bar) + 1.44488e+04 + + Step Time + 42 42.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.01146e+02 1.33254e+02 4.63999e+01 4.75150e+01 -6.89757e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65701e+03 2.39445e+02 -7.09816e+02 5.96301e+02 -3.20967e+03 + Pressure (bar) + 1.40432e+04 + + Step Time + 43 43.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.18633e+01 1.22554e+02 4.62085e+01 4.76903e+01 -6.88807e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65564e+03 2.32016e+02 -7.24197e+02 5.88845e+02 -3.26754e+03 + Pressure (bar) + 1.34972e+04 + + Step Time + 44 44.00000 + + Step Time + 45 45.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.97738e+01 1.18582e+02 4.68191e+01 4.80505e+01 -6.89571e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65665e+03 2.17755e+02 -7.31661e+02 5.85903e+02 -3.32832e+03 + Pressure (bar) + 1.35359e+04 + + Step Time + 46 46.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.81299e+01 1.21856e+02 4.73643e+01 4.87379e+01 -6.89167e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65594e+03 1.92529e+02 -7.61179e+02 5.72384e+02 -3.34301e+03 + Pressure (bar) + 1.24561e+04 + + Step Time + 47 47.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.41031e+01 1.18055e+02 4.81028e+01 4.91736e+01 -6.90165e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65727e+03 1.76614e+02 -7.69136e+02 5.69487e+02 -3.40777e+03 + Pressure (bar) + 1.25667e+04 + + Step Time + 48 48.00000 + + Step Time + 49 49.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.00341e+01 1.12091e+02 4.81175e+01 4.92957e+01 -6.89782e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65670e+03 1.70179e+02 -7.79811e+02 5.64143e+02 -3.44954e+03 + Pressure (bar) + 1.22643e+04 + + Step Time + 50 50.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.13210e+01 1.18863e+02 4.90589e+01 4.99925e+01 -6.90625e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65776e+03 1.45651e+02 -8.00397e+02 5.55993e+02 -3.46418e+03 + Pressure (bar) + 1.17939e+04 + + Step Time + 51 51.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.88183e+01 1.10629e+02 4.90047e+01 5.00702e+01 -6.90050e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65692e+03 1.40912e+02 -8.11787e+02 5.50091e+02 -3.51608e+03 + Pressure (bar) + 1.14795e+04 + + Step Time + 52 52.00000 + + Step Time + 53 53.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.80809e+01 1.09434e+02 4.94289e+01 5.03609e+01 -6.90574e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65761e+03 1.29861e+02 -8.20207e+02 5.46871e+02 -3.55068e+03 + Pressure (bar) + 1.14172e+04 + + Step Time + 54 54.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.79903e+01 1.09967e+02 4.97446e+01 5.06835e+01 -6.90305e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65716e+03 1.16981e+02 -8.40007e+02 5.37904e+02 -3.57080e+03 + Pressure (bar) + 1.08228e+04 + + Step Time + 55 55.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.90957e+01 1.09654e+02 5.02533e+01 5.10380e+01 -6.91006e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65808e+03 1.04661e+02 -8.49041e+02 5.34673e+02 -3.60466e+03 + Pressure (bar) + 1.07899e+04 + + Step Time + 56 56.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.75100e+01 1.11600e+02 5.04265e+01 5.12408e+01 -6.90503e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65733e+03 9.69640e+01 -8.65803e+02 5.26850e+02 -3.60545e+03 + Pressure (bar) + 1.02157e+04 + + Step Time + 57 57.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.59475e+01 1.13521e+02 5.10401e+01 5.16806e+01 -6.91456e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65860e+03 8.32798e+01 -8.74955e+02 5.23971e+02 -3.63103e+03 + Pressure (bar) + 1.02133e+04 + + Step Time + 58 58.00000 + + Step Time + 59 59.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.37985e+01 1.02672e+02 5.10047e+01 5.16729e+01 -6.91047e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65802e+03 8.10663e+01 -8.82732e+02 5.19959e+02 -3.69749e+03 + Pressure (bar) + 1.00935e+04 + + Step Time + 60 60.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.20094e+02 1.17453e+02 5.23466e+01 5.27206e+01 -6.92138e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65939e+03 4.70594e+01 -9.24839e+02 5.03915e+02 -3.69756e+03 + Pressure (bar) + 9.08851e+03 + + Step Time + 61 61.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.07693e+01 1.00286e+02 5.22916e+01 5.26707e+01 -6.91478e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65845e+03 4.61798e+01 -9.33202e+02 4.99259e+02 -3.79711e+03 + Pressure (bar) + 9.04825e+03 + + Step Time + 62 62.00000 + + Step Time + 63 63.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.03424e+01 1.03060e+02 5.27054e+01 5.29887e+01 -6.92113e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65930e+03 3.54725e+01 -9.44636e+02 4.94760e+02 -3.81152e+03 + Pressure (bar) + 8.97353e+03 + + Step Time + 64 64.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.03361e+01 1.00415e+02 5.28509e+01 5.30773e+01 -6.91644e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65861e+03 3.17977e+01 -9.56388e+02 4.89697e+02 -3.83374e+03 + Pressure (bar) + 8.62978e+03 + + Step Time + 65 65.00000 + + Step Time + 66 66.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.23418e+01 9.75973e+01 5.30417e+01 5.32276e+01 -6.92080e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65920e+03 2.61407e+01 -9.61815e+02 4.87630e+02 -3.86796e+03 + Pressure (bar) + 8.68483e+03 + + Step Time + 67 67.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.77387e+01 9.97410e+01 5.36809e+01 5.36593e+01 -6.91952e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65895e+03 1.10820e+01 -9.91830e+02 4.75938e+02 -3.89586e+03 + Pressure (bar) + 7.95413e+03 + + Step Time + 68 68.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.01584e+01 9.75519e+01 5.39158e+01 5.38597e+01 -6.92603e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65983e+03 4.31611e+00 -9.98023e+02 4.73448e+02 -3.93153e+03 + Pressure (bar) + 8.08268e+03 + + Step Time + 69 69.00000 + + Step Time + 70 70.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.40961e+01 9.47730e+01 5.40465e+01 5.39244e+01 -6.92346e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65946e+03 1.44701e+00 -1.00637e+03 4.70115e+02 -3.95434e+03 + Pressure (bar) + 7.89121e+03 + + Step Time + 71 71.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.86693e+01 9.82857e+01 5.44764e+01 5.42508e+01 -6.92959e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66027e+03 -9.30857e+00 -1.02255e+03 4.63961e+02 -3.96942e+03 + Pressure (bar) + 7.70101e+03 + + Step Time + 72 72.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.80967e+01 9.40737e+01 5.46051e+01 5.42986e+01 -6.92518e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65964e+03 -1.15204e+01 -1.03148e+03 4.60562e+02 -3.99793e+03 + Pressure (bar) + 7.46655e+03 + + Step Time + 73 73.00000 + + Step Time + 74 74.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.36316e+01 9.38361e+01 5.47840e+01 5.44399e+01 -6.92931e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66020e+03 -1.65565e+01 -1.03838e+03 4.57847e+02 -4.01752e+03 + Pressure (bar) + 7.46931e+03 + + Step Time + 75 75.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.11555e+01 9.35505e+01 5.50648e+01 5.45972e+01 -6.92668e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65981e+03 -2.20459e+01 -1.05290e+03 4.52614e+02 -4.03469e+03 + Pressure (bar) + 7.11578e+03 + + Step Time + 76 76.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.97108e+01 9.43895e+01 5.52711e+01 5.47665e+01 -6.93269e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66062e+03 -2.78985e+01 -1.06067e+03 4.49490e+02 -4.05249e+03 + Pressure (bar) + 7.15282e+03 + + Step Time + 77 77.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.80913e+01 9.38346e+01 5.54964e+01 5.48712e+01 -6.92756e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65989e+03 -3.13050e+01 -1.07302e+03 4.45309e+02 -4.06354e+03 + Pressure (bar) + 6.77360e+03 + + Step Time + 78 78.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.30403e+01 9.66941e+01 5.57188e+01 5.50658e+01 -6.93636e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66110e+03 -3.78220e+01 -1.08087e+03 4.42004e+02 -4.07420e+03 + Pressure (bar) + 6.87019e+03 + + Step Time + 79 79.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.29227e+01 9.56750e+01 5.59363e+01 5.51466e+01 -6.92773e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65988e+03 -3.98861e+01 -1.09305e+03 4.38280e+02 -4.08178e+03 + Pressure (bar) + 6.39182e+03 + + Step Time + 80 80.00000 + + Step Time + 81 81.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.16447e+01 9.06684e+01 5.60073e+01 5.52205e+01 -6.93416e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66077e+03 -4.35337e+01 -1.09643e+03 4.36509e+02 -4.12762e+03 + Pressure (bar) + 6.62029e+03 + + Step Time + 82 82.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.92824e+01 9.52316e+01 5.68833e+01 5.57183e+01 -6.93032e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66018e+03 -5.96801e+01 -1.14041e+03 4.22373e+02 -4.15771e+03 + Pressure (bar) + 5.58128e+03 + + Step Time + 83 83.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.58954e+01 9.03429e+01 5.69375e+01 5.57870e+01 -6.93960e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66146e+03 -6.34874e+01 -1.14321e+03 4.20126e+02 -4.20601e+03 + Pressure (bar) + 5.97800e+03 + + Step Time + 84 84.00000 + + Step Time + 85 85.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.98224e+01 8.93700e+01 5.71283e+01 5.58700e+01 -6.93471e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66078e+03 -6.63458e+01 -1.15383e+03 4.16967e+02 -4.21873e+03 + Pressure (bar) + 5.69698e+03 + + Step Time + 86 86.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.83464e+01 9.04413e+01 5.72414e+01 5.59554e+01 -6.94170e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66174e+03 -7.04206e+01 -1.16020e+03 4.14066e+02 -4.23325e+03 + Pressure (bar) + 5.81796e+03 + + Step Time + 87 87.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.88976e+01 9.03161e+01 5.74587e+01 5.60489e+01 -6.93417e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66069e+03 -7.31497e+01 -1.17245e+03 4.10982e+02 -4.23951e+03 + Pressure (bar) + 5.37220e+03 + + Step Time + 88 88.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.39625e+01 9.13666e+01 5.75441e+01 5.61217e+01 -6.94422e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66208e+03 -7.72314e+01 -1.17750e+03 4.08112e+02 -4.25664e+03 + Pressure (bar) + 5.62218e+03 + + Step Time + 89 89.00000 + + Step Time + 90 90.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.31745e+01 8.75518e+01 5.76461e+01 5.61577e+01 -6.93851e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66128e+03 -7.84164e+01 -1.18408e+03 4.06656e+02 -4.27952e+03 + Pressure (bar) + 5.38659e+03 + + Step Time + 91 91.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.64499e+01 9.14104e+01 5.79183e+01 5.63079e+01 -6.94641e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66237e+03 -8.58221e+01 -1.20084e+03 4.00373e+02 -4.29352e+03 + Pressure (bar) + 5.33552e+03 + + Step Time + 92 92.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.84227e+01 8.75568e+01 5.80531e+01 5.63635e+01 -6.93777e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66116e+03 -8.71305e+01 -1.20915e+03 3.98816e+02 -4.31517e+03 + Pressure (bar) + 4.98522e+03 + + Step Time + 93 93.00000 + + Step Time + 94 94.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.31986e+01 8.75009e+01 5.81071e+01 5.63905e+01 -6.94328e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66192e+03 -8.95954e+01 -1.21333e+03 3.96714e+02 -4.32988e+03 + Pressure (bar) + 5.12150e+03 + + Step Time + 95 95.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.40752e+01 8.79520e+01 5.83640e+01 5.65124e+01 -6.93704e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66105e+03 -9.40763e+01 -1.22966e+03 3.92547e+02 -4.34227e+03 + Pressure (bar) + 4.65918e+03 + + Step Time + 96 96.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.47065e+01 8.75248e+01 5.83991e+01 5.65241e+01 -6.94504e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66216e+03 -9.65957e+01 -1.23307e+03 3.90304e+02 -4.36132e+03 + Pressure (bar) + 4.90361e+03 + + Step Time + 97 97.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.34448e+01 8.91257e+01 5.86510e+01 5.66469e+01 -6.93563e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66085e+03 -1.00388e+02 -1.24900e+03 3.86829e+02 -4.36247e+03 + Pressure (bar) + 4.32705e+03 + + Step Time + 98 98.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.82275e+01 8.81378e+01 5.86645e+01 5.66387e+01 -6.94727e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66247e+03 -1.03067e+02 -1.25152e+03 3.84298e+02 -4.38804e+03 + Pressure (bar) + 4.72200e+03 + + Step Time + 99 99.00000 + + Step Time + 100 100.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.60404e+01 8.60781e+01 5.87775e+01 5.66936e+01 -6.94028e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66149e+03 -1.04593e+02 -1.25925e+03 3.82961e+02 -4.40172e+03 + Pressure (bar) + 4.40454e+03 + + Step Time + 101 101.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.11774e+01 8.86311e+01 5.88668e+01 5.67151e+01 -6.94882e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66268e+03 -1.08243e+02 -1.26672e+03 3.79440e+02 -4.40976e+03 + Pressure (bar) + 4.56759e+03 + + Step Time + 102 102.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.18322e+01 8.65637e+01 5.90047e+01 5.67896e+01 -6.93853e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66124e+03 -1.09844e+02 -1.27602e+03 3.78175e+02 -4.42168e+03 + Pressure (bar) + 4.11409e+03 + + Step Time + 103 103.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.71957e+01 8.98994e+01 5.90534e+01 5.67812e+01 -6.95097e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66297e+03 -1.13072e+02 -1.28086e+03 3.74851e+02 -4.42607e+03 + Pressure (bar) + 4.44269e+03 + + Step Time + 104 104.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.33073e+01 8.82022e+01 5.92209e+01 5.68848e+01 -6.93589e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66087e+03 -1.14600e+02 -1.29181e+03 3.73895e+02 -4.43271e+03 + Pressure (bar) + 3.79312e+03 + + Step Time + 105 105.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.94532e+01 9.25974e+01 5.92376e+01 5.68441e+01 -6.95407e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66340e+03 -1.17754e+02 -1.29445e+03 3.70336e+02 -4.43409e+03 + Pressure (bar) + 4.33760e+03 + + Step Time + 106 106.00000 + + Step Time + 107 107.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.35944e+01 8.51093e+01 5.93180e+01 5.68980e+01 -6.94302e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66187e+03 -1.18461e+02 -1.30081e+03 3.70060e+02 -4.47310e+03 + Pressure (bar) + 3.98083e+03 + + Step Time + 108 108.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.34589e+01 9.30502e+01 5.96835e+01 5.69614e+01 -6.95598e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66367e+03 -1.29385e+02 -1.33216e+03 3.59154e+02 -4.48986e+03 + Pressure (bar) + 3.86771e+03 + + Step Time + 109 109.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.02557e+01 8.52106e+01 5.97891e+01 5.70582e+01 -6.93935e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66136e+03 -1.30251e+02 -1.34024e+03 3.59177e+02 -4.52730e+03 + Pressure (bar) + 3.34150e+03 + + Step Time + 110 110.00000 + + Step Time + 111 111.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.78449e+01 8.63354e+01 5.98065e+01 5.70110e+01 -6.94920e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66274e+03 -1.32280e+02 -1.34325e+03 3.56603e+02 -4.53761e+03 + Pressure (bar) + 3.66757e+03 + + Step Time + 112 112.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.69547e+01 8.60072e+01 5.99347e+01 5.71003e+01 -6.93689e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66102e+03 -1.34352e+02 -1.35402e+03 3.55469e+02 -4.54087e+03 + Pressure (bar) + 3.10739e+03 + + Step Time + 113 113.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.26377e+01 8.74553e+01 5.99340e+01 5.70233e+01 -6.95126e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66303e+03 -1.36394e+02 -1.35590e+03 3.52571e+02 -4.55265e+03 + Pressure (bar) + 3.58387e+03 + + Step Time + 114 114.00000 + + Step Time + 115 115.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.49201e+01 8.42289e+01 5.99991e+01 5.70782e+01 -6.94232e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66179e+03 -1.37372e+02 -1.36190e+03 3.52255e+02 -4.56952e+03 + Pressure (bar) + 3.24182e+03 + + Step Time + 116 116.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.62154e+01 8.81273e+01 6.01009e+01 5.70333e+01 -6.95235e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66319e+03 -1.41873e+02 -1.37369e+03 3.47271e+02 -4.57695e+03 + Pressure (bar) + 3.40334e+03 + + Step Time + 117 117.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.91624e+01 8.43862e+01 6.01833e+01 5.71159e+01 -6.93932e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66138e+03 -1.43002e+02 -1.38135e+03 3.47145e+02 -4.59468e+03 + Pressure (bar) + 2.90952e+03 + + Step Time + 118 118.00000 + + Step Time + 119 119.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.51715e+01 8.47692e+01 6.01934e+01 5.70673e+01 -6.94686e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66243e+03 -1.44452e+02 -1.38380e+03 3.45166e+02 -4.60526e+03 + Pressure (bar) + 3.15356e+03 + + Step Time + 120 120.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.39249e+01 8.48791e+01 6.03079e+01 5.71344e+01 -6.93702e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66106e+03 -1.47134e+02 -1.39575e+03 3.43392e+02 -4.61125e+03 + Pressure (bar) + 2.66210e+03 + + Step Time + 121 121.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.70645e+01 8.52034e+01 6.03066e+01 5.70602e+01 -6.94806e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66260e+03 -1.48605e+02 -1.39732e+03 3.41073e+02 -4.62477e+03 + Pressure (bar) + 3.04484e+03 + + Step Time + 122 122.00000 + + Step Time + 123 123.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.58845e+01 8.37187e+01 6.03620e+01 5.71035e+01 -6.94101e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66163e+03 -1.49813e+02 -1.40343e+03 3.40483e+02 -4.63426e+03 + Pressure (bar) + 2.74561e+03 + + Step Time + 124 124.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.87748e+01 8.55425e+01 6.04030e+01 5.70486e+01 -6.94876e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66271e+03 -1.52275e+02 -1.40953e+03 3.37456e+02 -4.64224e+03 + Pressure (bar) + 2.93467e+03 + + Step Time + 125 125.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.90566e+01 8.38643e+01 6.04708e+01 5.71129e+01 -6.93857e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66129e+03 -1.53634e+02 -1.41707e+03 3.36994e+02 -4.65144e+03 + Pressure (bar) + 2.51070e+03 + + Step Time + 126 126.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.22610e+01 8.63600e+01 6.04892e+01 5.70318e+01 -6.95012e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66291e+03 -1.55632e+02 -1.42061e+03 3.34060e+02 -4.65590e+03 + Pressure (bar) + 2.85759e+03 + + Step Time + 127 127.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.55567e+01 8.46494e+01 6.05725e+01 5.71291e+01 -6.93541e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66086e+03 -1.57062e+02 -1.42972e+03 3.33933e+02 -4.66274e+03 + Pressure (bar) + 2.25230e+03 + + Step Time + 128 128.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.94959e+01 8.80751e+01 6.05748e+01 5.70116e+01 -6.95242e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66323e+03 -1.58877e+02 -1.43123e+03 3.30668e+02 -4.66446e+03 + Pressure (bar) + 2.80533e+03 + + Step Time + 129 129.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.87707e+01 8.67915e+01 6.06795e+01 5.71609e+01 -6.93118e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66028e+03 -1.60309e+02 -1.44220e+03 3.31145e+02 -4.66518e+03 + Pressure (bar) + 1.93789e+03 + + Step Time + 130 130.00000 + + Step Time + 131 131.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.47336e+01 8.34987e+01 6.06565e+01 5.70616e+01 -6.94360e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66202e+03 -1.61209e+02 -1.44173e+03 3.29100e+02 -4.69685e+03 + Pressure (bar) + 2.44691e+03 + + Step Time + 132 132.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.92710e+01 9.01864e+01 6.10015e+01 5.71504e+01 -6.92499e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65947e+03 -1.72193e+02 -1.48770e+03 3.19894e+02 -4.70878e+03 + Pressure (bar) + 1.08686e+03 + + Step Time + 133 133.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.65472e+01 8.35952e+01 6.09620e+01 5.69934e+01 -6.94364e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66207e+03 -1.73045e+02 -1.48497e+03 3.17103e+02 -4.76182e+03 + Pressure (bar) + 1.95821e+03 + + Step Time + 134 134.00000 + + Step Time + 135 135.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.91624e+01 8.42241e+01 6.10413e+01 5.70535e+01 -6.93146e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66038e+03 -1.75610e+02 -1.49674e+03 3.15443e+02 -4.76274e+03 + Pressure (bar) + 1.49334e+03 + + Step Time + 136 136.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.81999e+01 8.39786e+01 6.10295e+01 5.69397e+01 -6.94510e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66229e+03 -1.76637e+02 -1.49704e+03 3.13138e+02 -4.77962e+03 + Pressure (bar) + 1.96854e+03 + + Step Time + 137 137.00000 + + Step Time + 138 138.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.81707e+01 8.25803e+01 6.10662e+01 5.69888e+01 -6.93637e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66108e+03 -1.77738e+02 -1.50347e+03 3.12848e+02 -4.78757e+03 + Pressure (bar) + 1.59590e+03 + + Step Time + 139 139.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.05872e+01 8.45618e+01 6.10800e+01 5.68984e+01 -6.94606e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66243e+03 -1.79358e+02 -1.50700e+03 3.10248e+02 -4.79237e+03 + Pressure (bar) + 1.88467e+03 + + Step Time + 140 140.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.24420e+01 8.29728e+01 6.11262e+01 5.69765e+01 -6.93345e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66069e+03 -1.80542e+02 -1.51473e+03 3.10202e+02 -4.79917e+03 + Pressure (bar) + 1.37277e+03 + + Step Time + 141 141.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.52799e+01 8.57138e+01 6.11311e+01 5.68553e+01 -6.94783e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66269e+03 -1.81950e+02 -1.51631e+03 3.07345e+02 -4.80157e+03 + Pressure (bar) + 1.84556e+03 + + Step Time + 142 142.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.11714e+01 8.42126e+01 6.11907e+01 5.69791e+01 -6.92962e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66017e+03 -1.83171e+02 -1.52573e+03 3.07793e+02 -4.80465e+03 + Pressure (bar) + 1.11080e+03 + + Step Time + 143 143.00000 + + Step Time + 144 144.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.57304e+01 8.24791e+01 6.11781e+01 5.68855e+01 -6.94018e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66164e+03 -1.83844e+02 -1.52544e+03 3.06032e+02 -4.82556e+03 + Pressure (bar) + 1.52933e+03 + + Step Time + 145 145.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.52199e+01 8.62825e+01 6.13704e+01 5.69046e+01 -6.92407e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65945e+03 -1.91659e+02 -1.56125e+03 2.99135e+02 -4.84037e+03 + Pressure (bar) + 4.74838e+02 + + Step Time + 146 146.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.70465e+01 8.25035e+01 6.13476e+01 5.67633e+01 -6.94001e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66167e+03 -1.92322e+02 -1.55922e+03 2.96749e+02 -4.87574e+03 + Pressure (bar) + 1.17863e+03 + + Step Time + 147 147.00000 + + Step Time + 148 148.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.56005e+01 8.25964e+01 6.13988e+01 5.68087e+01 -6.92947e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66022e+03 -1.94336e+02 -1.56958e+03 2.95397e+02 -4.87926e+03 + Pressure (bar) + 7.55674e+02 + + Step Time + 149 149.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.82552e+01 8.27845e+01 6.13937e+01 5.67036e+01 -6.94116e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66185e+03 -1.95152e+02 -1.56995e+03 2.93375e+02 -4.89139e+03 + Pressure (bar) + 1.16730e+03 + + Step Time + 150 150.00000 + + Step Time + 151 151.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.82319e+01 8.16010e+01 6.14179e+01 5.67443e+01 -6.93361e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66081e+03 -1.96034e+02 -1.57556e+03 2.93101e+02 -4.89824e+03 + Pressure (bar) + 8.50196e+02 + + Step Time + 152 152.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.98843e+01 8.31675e+01 6.14307e+01 5.66572e+01 -6.94192e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66198e+03 -1.97379e+02 -1.57900e+03 2.90777e+02 -4.90338e+03 + Pressure (bar) + 1.09998e+03 + + Step Time + 153 153.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.13199e+01 8.17827e+01 6.14622e+01 5.67235e+01 -6.93100e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66047e+03 -1.98347e+02 -1.58585e+03 2.90699e+02 -4.90961e+03 + Pressure (bar) + 6.57334e+02 + + Step Time + 154 154.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.31148e+01 8.39703e+01 6.14691e+01 5.66097e+01 -6.94341e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66220e+03 -1.99495e+02 -1.58746e+03 2.88189e+02 -4.91275e+03 + Pressure (bar) + 1.06814e+03 + + Step Time + 155 155.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.76416e+01 8.25510e+01 6.15109e+01 5.67162e+01 -6.92760e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66001e+03 -2.00503e+02 -1.59584e+03 2.88513e+02 -4.91635e+03 + Pressure (bar) + 4.31572e+02 + + Step Time + 156 156.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.99849e+01 8.56475e+01 6.15129e+01 5.65606e+01 -6.94595e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66257e+03 -2.01561e+02 -1.59562e+03 2.85537e+02 -4.91745e+03 + Pressure (bar) + 1.06293e+03 + + Step Time + 157 157.00000 + + Step Time + 158 158.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.70915e+01 8.12391e+01 6.15300e+01 5.66342e+01 -6.93446e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66098e+03 -2.02086e+02 -1.60074e+03 2.85977e+02 -4.93827e+03 + Pressure (bar) + 6.61608e+02 + + Step Time + 159 159.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.54285e+01 8.66349e+01 6.16229e+01 5.64556e+01 -6.94659e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66271e+03 -2.06923e+02 -1.61926e+03 2.79072e+02 -4.94663e+03 + Pressure (bar) + 8.24927e+02 + + Step Time + 160 160.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.14724e+01 8.11687e+01 6.16487e+01 5.65736e+01 -6.92945e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66034e+03 -2.07538e+02 -1.62613e+03 2.79860e+02 -4.97021e+03 + Pressure (bar) + 2.38955e+02 + + Step Time + 161 161.00000 + + Step Time + 162 162.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.99454e+01 8.22804e+01 6.16524e+01 5.64772e+01 -6.93948e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66174e+03 -2.08402e+02 -1.62725e+03 2.77844e+02 -4.97614e+03 + Pressure (bar) + 5.94172e+02 + + Step Time + 163 163.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.61818e+01 8.16489e+01 6.16914e+01 5.65595e+01 -6.92663e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65997e+03 -2.09454e+02 -1.63537e+03 2.77741e+02 -4.97790e+03 + Pressure (bar) + 5.95527e+01 + + Step Time + 164 164.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.35600e+01 8.32029e+01 6.16910e+01 5.64272e+01 -6.94144e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66204e+03 -2.10296e+02 -1.63530e+03 2.75321e+02 -4.98438e+03 + Pressure (bar) + 5.83429e+02 + + Step Time + 165 165.00000 + + Step Time + 166 166.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.80749e+01 8.06448e+01 6.17092e+01 5.64874e+01 -6.93212e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66075e+03 -2.10817e+02 -1.64007e+03 2.75520e+02 -4.99614e+03 + Pressure (bar) + 2.36542e+02 + + Step Time + 167 167.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.68391e+01 8.38674e+01 6.17485e+01 5.63626e+01 -6.94247e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66221e+03 -2.13090e+02 -1.64800e+03 2.71727e+02 -4.99970e+03 + Pressure (bar) + 4.90953e+02 + + Step Time + 168 168.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.12979e+01 8.06564e+01 6.17761e+01 5.64577e+01 -6.92875e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66031e+03 -2.13695e+02 -1.65434e+03 2.72189e+02 -5.01290e+03 + Pressure (bar) + -1.71703e+01 + + Step Time + 169 169.00000 + + Step Time + 170 170.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.85649e+01 8.12138e+01 6.17785e+01 5.63792e+01 -6.93672e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66143e+03 -2.14375e+02 -1.65539e+03 2.70589e+02 -5.01961e+03 + Pressure (bar) + 2.61345e+02 + + Step Time + 171 171.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.50408e+01 8.09790e+01 6.18215e+01 5.64395e+01 -6.92632e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66000e+03 -2.15578e+02 -1.66389e+03 2.69986e+02 -5.02212e+03 + Pressure (bar) + -1.95421e+02 + + Step Time + 172 172.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.03500e+01 8.16639e+01 6.18192e+01 5.63301e+01 -6.93814e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66166e+03 -2.16266e+02 -1.66399e+03 2.68027e+02 -5.03066e+03 + Pressure (bar) + 2.30251e+02 + + Step Time + 173 173.00000 + + Step Time + 174 174.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.88051e+01 8.02083e+01 6.18404e+01 5.63766e+01 -6.93075e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66063e+03 -2.16818e+02 -1.66858e+03 2.67966e+02 -5.03776e+03 + Pressure (bar) + -6.07291e+01 + + Step Time + 175 175.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.22259e+01 8.20577e+01 6.18626e+01 5.62818e+01 -6.93911e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66182e+03 -2.18215e+02 -1.67315e+03 2.65403e+02 -5.04229e+03 + Pressure (bar) + 1.76549e+02 + + Step Time + 176 176.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.07300e+01 8.01650e+01 6.18911e+01 5.63529e+01 -6.92867e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66037e+03 -2.18814e+02 -1.67883e+03 2.65531e+02 -5.05027e+03 + Pressure (bar) + -2.28906e+02 + + Step Time + 177 177.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.56991e+01 8.28767e+01 6.19043e+01 5.62357e+01 -6.94078e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66207e+03 -2.19928e+02 -1.68109e+03 2.63002e+02 -5.05031e+03 + Pressure (bar) + 1.55094e+02 + + Step Time + 178 178.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.46533e+01 8.04721e+01 6.19434e+01 5.63436e+01 -6.92600e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66003e+03 -2.20553e+02 -1.68813e+03 2.63457e+02 -5.05877e+03 + Pressure (bar) + -4.15481e+02 + + Step Time + 179 179.00000 + + Step Time + 180 180.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.84322e+01 8.03748e+01 6.19385e+01 5.62605e+01 -6.93466e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66124e+03 -2.21057e+02 -1.68825e+03 2.62021e+02 -5.06846e+03 + Pressure (bar) + -9.51029e+01 + + Step Time + 181 181.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.83169e+01 8.08013e+01 6.20056e+01 5.63161e+01 -6.92405e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65979e+03 -2.22736e+02 -1.69967e+03 2.60688e+02 -5.07100e+03 + Pressure (bar) + -6.00834e+02 + + Step Time + 182 182.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.99950e+01 8.07571e+01 6.19952e+01 5.62015e+01 -6.93635e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66151e+03 -2.23297e+02 -1.69908e+03 2.58859e+02 -5.08302e+03 + Pressure (bar) + -1.38634e+02 + + Step Time + 183 183.00000 + + Step Time + 184 184.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.02003e+01 7.96564e+01 6.20244e+01 5.62496e+01 -6.92891e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66049e+03 -2.23896e+02 -1.70414e+03 2.58674e+02 -5.08865e+03 + Pressure (bar) + -4.40619e+02 + + Step Time + 185 185.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.16316e+01 8.11284e+01 6.20355e+01 5.61606e+01 -6.93752e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66170e+03 -2.24831e+02 -1.70659e+03 2.56670e+02 -5.09244e+03 + Pressure (bar) + -1.68495e+02 + + Step Time + 186 186.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.24889e+01 7.97195e+01 6.20737e+01 5.62351e+01 -6.92700e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66025e+03 -2.25449e+02 -1.71265e+03 2.56707e+02 -5.09805e+03 + Pressure (bar) + -5.90013e+02 + + Step Time + 187 187.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.48077e+01 8.19010e+01 6.20776e+01 5.61181e+01 -6.93934e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66198e+03 -2.26307e+02 -1.71375e+03 2.54495e+02 -5.09958e+03 + Pressure (bar) + -1.78965e+02 + + Step Time + 188 188.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.69905e+01 8.01651e+01 6.21289e+01 5.62319e+01 -6.92442e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65991e+03 -2.26924e+02 -1.72108e+03 2.54882e+02 -5.10445e+03 + Pressure (bar) + -7.69085e+02 + + Step Time + 189 189.00000 + + Step Time + 190 190.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.87422e+01 7.96403e+01 6.21180e+01 5.61466e+01 -6.93323e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66115e+03 -2.27345e+02 -1.72080e+03 2.53555e+02 -5.11603e+03 + Pressure (bar) + -4.33931e+02 + + Step Time + 191 191.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.10759e+01 8.05015e+01 6.22262e+01 5.61920e+01 -6.92257e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65971e+03 -2.29741e+02 -1.73679e+03 2.51069e+02 -5.12210e+03 + Pressure (bar) + -1.00138e+03 + + Step Time + 192 192.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.00388e+01 7.98691e+01 6.22064e+01 5.60737e+01 -6.93498e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66145e+03 -2.30220e+02 -1.73574e+03 2.49362e+02 -5.13679e+03 + Pressure (bar) + -5.16702e+02 + + Step Time + 193 193.00000 + + Step Time + 194 194.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.17524e+01 7.90719e+01 6.22466e+01 5.61231e+01 -6.92756e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66043e+03 -2.30874e+02 -1.74131e+03 2.49021e+02 -5.14132e+03 + Pressure (bar) + -8.24954e+02 + + Step Time + 195 195.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.14273e+01 8.01932e+01 6.22484e+01 5.60351e+01 -6.93630e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66166e+03 -2.31569e+02 -1.74264e+03 2.47334e+02 -5.14557e+03 + Pressure (bar) + -5.32107e+02 + + Step Time + 196 196.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.44071e+01 7.92278e+01 6.22997e+01 5.61133e+01 -6.92576e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66020e+03 -2.32200e+02 -1.74909e+03 2.47263e+02 -5.14911e+03 + Pressure (bar) + -9.65984e+02 + + Step Time + 197 197.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.43260e+01 8.09152e+01 6.22927e+01 5.59943e+01 -6.93826e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66196e+03 -2.32893e+02 -1.74939e+03 2.45290e+02 -5.15236e+03 + Pressure (bar) + -5.35122e+02 + + Step Time + 198 198.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.94739e+01 7.98080e+01 6.23605e+01 5.61143e+01 -6.92328e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65988e+03 -2.33490e+02 -1.75699e+03 2.45595e+02 -5.15393e+03 + Pressure (bar) + -1.14077e+03 + + Step Time + 199 199.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.03099e+01 8.23744e+01 6.23409e+01 5.59509e+01 -6.94112e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66239e+03 -2.34188e+02 -1.75585e+03 2.43210e+02 -5.15518e+03 + Pressure (bar) + -5.14935e+02 + + Step Time + 200 200.00000 + + Step Time + 201 201.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.97224e+01 7.86207e+01 6.23747e+01 5.60318e+01 -6.93046e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66091e+03 -2.34480e+02 -1.76043e+03 2.43586e+02 -5.17241e+03 + Pressure (bar) + -8.91808e+02 + + Step Time + 202 202.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.49699e+01 8.31062e+01 6.24788e+01 5.58708e+01 -6.94250e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66266e+03 -2.37671e+02 -1.77578e+03 2.38006e+02 -5.17862e+03 + Pressure (bar) + -6.96992e+02 + + Step Time + 203 203.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.23437e+01 7.83287e+01 6.25318e+01 5.59886e+01 -6.92772e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66061e+03 -2.37984e+02 -1.78158e+03 2.38583e+02 -5.19932e+03 + Pressure (bar) + -1.20370e+03 + + Step Time + 204 204.00000 + + Step Time + 205 205.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.25636e+01 7.95338e+01 6.25295e+01 5.58975e+01 -6.93651e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66185e+03 -2.38650e+02 -1.78279e+03 2.36936e+02 -5.20276e+03 + Pressure (bar) + -8.98491e+02 + + Step Time + 206 206.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.48256e+01 7.84449e+01 6.25895e+01 5.59795e+01 -6.92606e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66041e+03 -2.39161e+02 -1.78885e+03 2.36924e+02 -5.20658e+03 + Pressure (bar) + -1.32401e+03 + + Step Time + 207 207.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.56815e+01 8.03055e+01 6.25749e+01 5.58569e+01 -6.93857e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66217e+03 -2.39813e+02 -1.78909e+03 2.35051e+02 -5.20854e+03 + Pressure (bar) + -8.95251e+02 + + Step Time + 208 208.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.98236e+01 7.90235e+01 6.26560e+01 5.59817e+01 -6.92369e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66010e+03 -2.40299e+02 -1.79638e+03 2.35374e+02 -5.21084e+03 + Pressure (bar) + -1.49254e+03 + + Step Time + 209 209.00000 + + Step Time + 210 210.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.01171e+01 7.81717e+01 6.26297e+01 5.58907e+01 -6.93260e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66136e+03 -2.40636e+02 -1.79571e+03 2.34222e+02 -5.22361e+03 + Pressure (bar) + -1.14609e+03 + + Step Time + 211 211.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.45325e+01 7.94195e+01 6.28118e+01 5.59298e+01 -6.92229e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65999e+03 -2.43335e+02 -1.81584e+03 2.30768e+02 -5.23262e+03 + Pressure (bar) + -1.76649e+03 + + Step Time + 212 212.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.14073e+01 7.83080e+01 6.27674e+01 5.58020e+01 -6.93477e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66175e+03 -2.43722e+02 -1.81425e+03 2.29290e+02 -5.24908e+03 + Pressure (bar) + -1.26018e+03 + + Step Time + 213 213.00000 + + Step Time + 214 214.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.40393e+01 7.77110e+01 6.28281e+01 5.58557e+01 -6.92745e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66074e+03 -2.44282e+02 -1.81985e+03 2.28887e+02 -5.25248e+03 + Pressure (bar) + -1.56228e+03 + + Step Time + 215 215.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.27037e+01 7.86206e+01 6.28128e+01 5.57625e+01 -6.93631e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66199e+03 -2.44794e+02 -1.82043e+03 2.27502e+02 -5.25675e+03 + Pressure (bar) + -1.25718e+03 + + Step Time + 216 216.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.70776e+01 7.79764e+01 6.28901e+01 5.58482e+01 -6.92584e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66055e+03 -2.45302e+02 -1.82686e+03 2.27384e+02 -5.25846e+03 + Pressure (bar) + -1.69483e+03 + + Step Time + 217 217.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.56395e+01 7.93655e+01 6.28588e+01 5.57204e+01 -6.93846e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66233e+03 -2.45834e+02 -1.82646e+03 2.25729e+02 -5.26224e+03 + Pressure (bar) + -1.24890e+03 + + Step Time + 218 218.00000 + + Step Time + 219 219.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.12112e+01 7.73394e+01 6.29020e+01 5.57805e+01 -6.93098e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66129e+03 -2.46069e+02 -1.83020e+03 2.25822e+02 -5.27144e+03 + Pressure (bar) + -1.52893e+03 + + Step Time + 220 220.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.83435e+01 7.98198e+01 6.29563e+01 5.56582e+01 -6.93989e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66259e+03 -2.47807e+02 -1.83910e+03 2.22484e+02 -5.27718e+03 + Pressure (bar) + -1.33858e+03 + + Step Time + 221 221.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.29414e+01 7.71522e+01 6.30190e+01 5.57463e+01 -6.92937e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66113e+03 -2.48059e+02 -1.84389e+03 2.22699e+02 -5.28845e+03 + Pressure (bar) + -1.72394e+03 + + Step Time + 222 222.00000 + + Step Time + 223 223.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.22589e+01 7.78346e+01 6.30112e+01 5.56741e+01 -6.93570e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66203e+03 -2.48541e+02 -1.84513e+03 2.21528e+02 -5.29233e+03 + Pressure (bar) + -1.51008e+03 + + Step Time + 224 224.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.45903e+01 7.71870e+01 6.30771e+01 5.57317e+01 -6.92827e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66101e+03 -2.48988e+02 -1.85047e+03 2.21235e+02 -5.29558e+03 + Pressure (bar) + -1.82521e+03 + + Step Time + 225 225.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.38535e+01 7.82328e+01 6.30555e+01 5.56342e+01 -6.93727e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66228e+03 -2.49477e+02 -1.85101e+03 2.19899e+02 -5.29903e+03 + Pressure (bar) + -1.51551e+03 + + Step Time + 226 226.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.77158e+01 7.74736e+01 6.31413e+01 5.57240e+01 -6.92666e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66081e+03 -2.49889e+02 -1.85718e+03 2.19836e+02 -5.30092e+03 + Pressure (bar) + -1.95458e+03 + + Step Time + 227 227.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.71887e+01 7.90683e+01 6.30997e+01 5.55905e+01 -6.93950e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66263e+03 -2.50392e+02 -1.85666e+03 2.18262e+02 -5.30341e+03 + Pressure (bar) + -1.50271e+03 + + Step Time + 228 228.00000 + + Step Time + 229 229.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.17896e+01 7.68386e+01 6.31483e+01 5.56528e+01 -6.93191e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66157e+03 -2.50584e+02 -1.86033e+03 2.18362e+02 -5.31362e+03 + Pressure (bar) + -1.78298e+03 + + Step Time + 230 230.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.02448e+01 7.95488e+01 6.32190e+01 5.55124e+01 -6.94101e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66292e+03 -2.52536e+02 -1.87167e+03 2.14560e+02 -5.32098e+03 + Pressure (bar) + -1.61952e+03 + + Step Time + 231 231.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.36033e+01 7.66198e+01 6.32903e+01 5.56030e+01 -6.93037e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66144e+03 -2.52738e+02 -1.87635e+03 2.14760e+02 -5.33358e+03 + Pressure (bar) + -2.00041e+03 + + Step Time + 232 232.00000 + + Step Time + 233 233.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.33069e+01 7.73900e+01 6.32773e+01 5.55263e+01 -6.93680e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66236e+03 -2.53198e+02 -1.87759e+03 2.13621e+02 -5.33695e+03 + Pressure (bar) + -1.78085e+03 + + Step Time + 234 234.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.52663e+01 7.66662e+01 6.33484e+01 5.55862e+01 -6.92929e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66132e+03 -2.53553e+02 -1.88263e+03 2.13393e+02 -5.34017e+03 + Pressure (bar) + -2.09463e+03 + + Step Time + 235 235.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.51432e+01 7.78545e+01 6.33185e+01 5.54838e+01 -6.93843e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66262e+03 -2.54011e+02 -1.88311e+03 2.12126e+02 -5.34275e+03 + Pressure (bar) + -1.78159e+03 + + Step Time + 236 236.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.85207e+01 7.69918e+01 6.34135e+01 5.55769e+01 -6.92768e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66112e+03 -2.54341e+02 -1.88908e+03 2.12092e+02 -5.34488e+03 + Pressure (bar) + -2.22196e+03 + + Step Time + 237 237.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.89377e+01 7.87964e+01 6.33595e+01 5.54376e+01 -6.94071e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66297e+03 -2.54808e+02 -1.88841e+03 2.10619e+02 -5.34598e+03 + Pressure (bar) + -1.76479e+03 + + Step Time + 238 238.00000 + + Step Time + 239 239.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.24585e+01 7.63458e+01 6.34141e+01 5.55016e+01 -6.93302e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66190e+03 -2.54962e+02 -1.89203e+03 2.10714e+02 -5.35738e+03 + Pressure (bar) + -2.04456e+03 + + Step Time + 240 240.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.24250e+01 7.93131e+01 6.35077e+01 5.53327e+01 -6.94229e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66330e+03 -2.57182e+02 -1.90693e+03 2.06264e+02 -5.36751e+03 + Pressure (bar) + -1.92305e+03 + + Step Time + 241 241.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.44385e+01 7.61040e+01 6.35886e+01 5.54253e+01 -6.93157e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66180e+03 -2.57337e+02 -1.91150e+03 2.06426e+02 -5.38158e+03 + Pressure (bar) + -2.29484e+03 + + Step Time + 242 242.00000 + + Step Time + 243 243.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.44882e+01 7.69517e+01 6.35688e+01 5.53438e+01 -6.93808e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66273e+03 -2.57762e+02 -1.91264e+03 2.05339e+02 -5.38438e+03 + Pressure (bar) + -2.06604e+03 + + Step Time + 244 244.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.61178e+01 7.61631e+01 6.36460e+01 5.54054e+01 -6.93050e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66168e+03 -2.58039e+02 -1.91748e+03 2.05150e+02 -5.38765e+03 + Pressure (bar) + -2.37938e+03 + + Step Time + 245 245.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.66013e+01 7.74919e+01 6.36059e+01 5.52980e+01 -6.93975e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66300e+03 -2.58457e+02 -1.91785e+03 2.03974e+02 -5.38928e+03 + Pressure (bar) + -2.06281e+03 + + Step Time + 246 246.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.95503e+01 7.65414e+01 6.37116e+01 5.53941e+01 -6.92889e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66148e+03 -2.58712e+02 -1.92368e+03 2.03947e+02 -5.39166e+03 + Pressure (bar) + -2.50396e+03 + + Step Time + 247 247.00000 + + Step Time + 248 248.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.30135e+01 7.60520e+01 6.36686e+01 5.53163e+01 -6.93548e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66242e+03 -2.58930e+02 -1.92324e+03 2.03253e+02 -5.40022e+03 + Pressure (bar) + -2.24947e+03 + + Step Time + 249 249.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.31061e+01 7.68820e+01 6.38412e+01 5.53255e+01 -6.92807e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66145e+03 -2.60325e+02 -1.93822e+03 2.00829e+02 -5.40693e+03 + Pressure (bar) + -2.69340e+03 + + Step Time + 250 250.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.39463e+01 7.62022e+01 6.37739e+01 5.52165e+01 -6.93739e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66277e+03 -2.60576e+02 -1.93706e+03 1.99960e+02 -5.41825e+03 + Pressure (bar) + -2.31896e+03 + + Step Time + 251 251.00000 + + Step Time + 252 252.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.59350e+01 7.57731e+01 6.38431e+01 5.52540e+01 -6.93196e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66202e+03 -2.60880e+02 -1.94163e+03 1.99547e+02 -5.42111e+03 + Pressure (bar) + -2.54907e+03 + + Step Time + 253 253.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.48830e+01 7.64458e+01 6.38098e+01 5.51709e+01 -6.93864e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66298e+03 -2.61200e+02 -1.94221e+03 1.98665e+02 -5.42435e+03 + Pressure (bar) + -2.31736e+03 + + Step Time + 254 254.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.81573e+01 7.59688e+01 6.39004e+01 5.52345e+01 -6.93083e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66189e+03 -2.61470e+02 -1.94746e+03 1.98397e+02 -5.42610e+03 + Pressure (bar) + -2.64791e+03 + + Step Time + 255 255.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.69658e+01 7.69923e+01 6.38440e+01 5.51224e+01 -6.94035e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66325e+03 -2.61805e+02 -1.94723e+03 1.97385e+02 -5.42892e+03 + Pressure (bar) + -2.30939e+03 + + Step Time + 256 256.00000 + + Step Time + 257 257.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.39960e+01 7.55582e+01 6.38980e+01 5.51685e+01 -6.93475e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66247e+03 -2.61925e+02 -1.95030e+03 1.97323e+02 -5.43569e+03 + Pressure (bar) + -2.52298e+03 + + Step Time + 258 258.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.90621e+01 7.73705e+01 6.39265e+01 5.50397e+01 -6.94164e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66350e+03 -2.62999e+02 -1.95837e+03 1.94862e+02 -5.44155e+03 + Pressure (bar) + -2.37992e+03 + + Step Time + 259 259.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.53805e+01 7.54515e+01 6.40040e+01 5.51083e+01 -6.93370e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66239e+03 -2.63120e+02 -1.96231e+03 1.94837e+02 -5.44997e+03 + Pressure (bar) + -2.67520e+03 + + Step Time + 260 260.00000 + + Step Time + 261 261.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.48028e+01 7.59639e+01 6.39824e+01 5.50417e+01 -6.93854e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66309e+03 -2.63410e+02 -1.96344e+03 1.94065e+02 -5.45302e+03 + Pressure (bar) + -2.50998e+03 + + Step Time + 262 262.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.66458e+01 7.54938e+01 6.40552e+01 5.50829e+01 -6.93291e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66230e+03 -2.63643e+02 -1.96784e+03 1.93726e+02 -5.45571e+03 + Pressure (bar) + -2.75142e+03 + + Step Time + 263 263.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.59854e+01 7.62783e+01 6.40150e+01 5.49952e+01 -6.93981e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66329e+03 -2.63939e+02 -1.96836e+03 1.92883e+02 -5.45838e+03 + Pressure (bar) + -2.51226e+03 + + Step Time + 264 264.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.90245e+01 7.57227e+01 6.41125e+01 5.50633e+01 -6.93172e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66217e+03 -2.64145e+02 -1.97348e+03 1.92653e+02 -5.46015e+03 + Pressure (bar) + -2.85009e+03 + + Step Time + 265 265.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.84523e+01 7.69158e+01 6.40460e+01 5.49456e+01 -6.94157e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66357e+03 -2.64453e+02 -1.97310e+03 1.91702e+02 -5.46201e+03 + Pressure (bar) + -2.50016e+03 + + Step Time + 266 266.00000 + + Step Time + 267 267.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.46235e+01 7.52861e+01 6.41045e+01 5.49941e+01 -6.93577e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66276e+03 -2.64544e+02 -1.97616e+03 1.91645e+02 -5.46975e+03 + Pressure (bar) + -2.71768e+03 + + Step Time + 268 268.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.09452e+01 7.73499e+01 6.41441e+01 5.48417e+01 -6.94293e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66384e+03 -2.65705e+02 -1.98655e+03 1.88795e+02 -5.47697e+03 + Pressure (bar) + -2.59202e+03 + + Step Time + 269 269.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.61418e+01 7.51697e+01 6.42292e+01 5.49138e+01 -6.93471e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66269e+03 -2.65790e+02 -1.99048e+03 1.88760e+02 -5.48668e+03 + Pressure (bar) + -2.88932e+03 + + Step Time + 270 270.00000 + + Step Time + 271 271.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.58311e+01 7.57607e+01 6.42021e+01 5.48425e+01 -6.93972e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66341e+03 -2.66055e+02 -1.99159e+03 1.88010e+02 -5.48935e+03 + Pressure (bar) + -2.71533e+03 + + Step Time + 272 272.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.74601e+01 7.52275e+01 6.42795e+01 5.48873e+01 -6.93388e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66260e+03 -2.66225e+02 -1.99582e+03 1.87719e+02 -5.49201e+03 + Pressure (bar) + -2.96133e+03 + + Step Time + 273 273.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.72448e+01 7.61400e+01 6.42311e+01 5.47947e+01 -6.94102e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66363e+03 -2.66491e+02 -1.99627e+03 1.86925e+02 -5.49399e+03 + Pressure (bar) + -2.71365e+03 + + Step Time + 274 274.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.00276e+01 7.55003e+01 6.43369e+01 5.48676e+01 -6.93264e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66245e+03 -2.66638e+02 -2.00130e+03 1.86720e+02 -5.49587e+03 + Pressure (bar) + -3.05960e+03 + + Step Time + 275 275.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.01610e+01 7.68837e+01 6.42585e+01 5.47438e+01 -6.94285e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66391e+03 -2.66915e+02 -2.00076e+03 1.85842e+02 -5.49664e+03 + Pressure (bar) + -2.69700e+03 + + Step Time + 276 276.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.50029e+01 7.62132e+01 6.44070e+01 5.48583e+01 -6.93081e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66222e+03 -2.67029e+02 -2.00693e+03 1.85764e+02 -5.49687e+03 + Pressure (bar) + -3.18818e+03 + + Step Time + 277 277.00000 + + Step Time + 278 278.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.52068e+01 7.51351e+01 6.43321e+01 5.47656e+01 -6.93811e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66326e+03 -2.67186e+02 -2.00594e+03 1.85232e+02 -5.50866e+03 + Pressure (bar) + -2.89180e+03 + + Step Time + 279 279.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.03022e+01 7.69198e+01 6.45515e+01 5.47610e+01 -6.92982e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66217e+03 -2.68190e+02 -2.02316e+03 1.82639e+02 -5.51128e+03 + Pressure (bar) + -3.39766e+03 + + Step Time + 280 280.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.63969e+01 7.53844e+01 6.44381e+01 5.46305e+01 -6.94020e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66365e+03 -2.68373e+02 -2.02124e+03 1.81983e+02 -5.52737e+03 + Pressure (bar) + -2.95926e+03 + + Step Time + 281 281.00000 + + Step Time + 282 282.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.96093e+01 7.51300e+01 6.45289e+01 5.46755e+01 -6.93412e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66280e+03 -2.68532e+02 -2.02597e+03 1.81579e+02 -5.52871e+03 + Pressure (bar) + -3.21166e+03 + + Step Time + 283 283.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.76483e+01 7.57391e+01 6.44636e+01 5.45787e+01 -6.94158e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66387e+03 -2.68731e+02 -2.02579e+03 1.80935e+02 -5.53197e+03 + Pressure (bar) + -2.94206e+03 + + Step Time + 284 284.00000 + + Step Time + 285 285.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.62500e+01 7.48073e+01 6.45191e+01 5.46140e+01 -6.93719e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66325e+03 -2.68795e+02 -2.02854e+03 1.80786e+02 -5.53655e+03 + Pressure (bar) + -3.11413e+03 + + Step Time + 286 286.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.90567e+01 7.60549e+01 6.45097e+01 5.45094e+01 -6.94261e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66406e+03 -2.69242e+02 -2.03320e+03 1.79410e+02 -5.53990e+03 + Pressure (bar) + -2.97277e+03 + + Step Time + 287 287.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.73947e+01 7.47964e+01 6.45887e+01 5.45638e+01 -6.93632e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66317e+03 -2.69298e+02 -2.03673e+03 1.79265e+02 -5.54553e+03 + Pressure (bar) + -3.21467e+03 + + Step Time + 288 288.00000 + + Step Time + 289 289.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.64451e+01 7.51153e+01 6.45600e+01 5.45061e+01 -6.94015e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66373e+03 -2.69452e+02 -2.03756e+03 1.78762e+02 -5.54829e+03 + Pressure (bar) + -3.08217e+03 + + Step Time + 290 290.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.84791e+01 7.48562e+01 6.46328e+01 5.45338e+01 -6.93569e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66311e+03 -2.69588e+02 -2.04178e+03 1.78341e+02 -5.55057e+03 + Pressure (bar) + -3.27929e+03 + + Step Time + 291 291.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.72022e+01 7.53375e+01 6.45855e+01 5.44574e+01 -6.94117e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66390e+03 -2.69753e+02 -2.04216e+03 1.77789e+02 -5.55338e+03 + Pressure (bar) + -3.08464e+03 + + Step Time + 292 292.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.04082e+01 7.50499e+01 6.46823e+01 5.45089e+01 -6.93473e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66300e+03 -2.69858e+02 -2.04687e+03 1.77448e+02 -5.55457e+03 + Pressure (bar) + -3.35916e+03 + + Step Time + 293 293.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.88195e+01 7.57865e+01 6.46081e+01 5.44066e+01 -6.94257e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66412e+03 -2.70038e+02 -2.04656e+03 1.76835e+02 -5.55721e+03 + Pressure (bar) + -3.07441e+03 + + Step Time + 294 294.00000 + + Step Time + 295 295.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.67958e+01 7.46960e+01 6.46676e+01 5.44452e+01 -6.93794e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66347e+03 -2.70076e+02 -2.04930e+03 1.76698e+02 -5.56248e+03 + Pressure (bar) + -3.25277e+03 + + Step Time + 296 296.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.05154e+01 7.61510e+01 6.46595e+01 5.43262e+01 -6.94364e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66432e+03 -2.70509e+02 -2.05505e+03 1.75157e+02 -5.56601e+03 + Pressure (bar) + -3.11285e+03 + + Step Time + 297 297.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.80242e+01 7.46784e+01 6.47450e+01 5.43853e+01 -6.93702e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66339e+03 -2.70535e+02 -2.05860e+03 1.75018e+02 -5.57260e+03 + Pressure (bar) + -3.36313e+03 + + Step Time + 298 298.00000 + + Step Time + 299 299.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.72645e+01 7.50660e+01 6.47117e+01 5.43233e+01 -6.94105e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66397e+03 -2.70671e+02 -2.05945e+03 1.74521e+02 -5.57515e+03 + Pressure (bar) + -3.22276e+03 + + Step Time + 300 300.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.91679e+01 7.47492e+01 6.47878e+01 5.43562e+01 -6.93633e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66331e+03 -2.70752e+02 -2.06345e+03 1.74163e+02 -5.57723e+03 + Pressure (bar) + -3.42632e+03 + + Step Time + 301 301.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.81933e+01 7.53373e+01 6.47334e+01 5.42749e+01 -6.94210e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66414e+03 -2.70896e+02 -2.06378e+03 1.73632e+02 -5.57959e+03 + Pressure (bar) + -3.22102e+03 + + Step Time + 302 302.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.12573e+01 7.49741e+01 6.48370e+01 5.43327e+01 -6.93530e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66319e+03 -2.70952e+02 -2.06840e+03 1.73330e+02 -5.58075e+03 + Pressure (bar) + -3.50650e+03 + + Step Time + 303 303.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.01547e+01 7.58704e+01 6.47525e+01 5.42238e+01 -6.94357e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66438e+03 -2.71110e+02 -2.06795e+03 1.72753e+02 -5.58262e+03 + Pressure (bar) + -3.20655e+03 + + Step Time + 304 304.00000 + + Step Time + 305 305.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.73784e+01 7.45949e+01 6.48164e+01 5.42659e+01 -6.93867e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66368e+03 -2.71125e+02 -2.07070e+03 1.72623e+02 -5.58877e+03 + Pressure (bar) + -3.39166e+03 + + Step Time + 306 306.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.22049e+01 7.63031e+01 6.48108e+01 5.41268e+01 -6.94469e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66459e+03 -2.71526e+02 -2.07804e+03 1.70845e+02 -5.59281e+03 + Pressure (bar) + -3.25594e+03 + + Step Time + 307 307.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.87157e+01 7.45794e+01 6.49036e+01 5.41909e+01 -6.93769e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66360e+03 -2.71523e+02 -2.08164e+03 1.70707e+02 -5.60060e+03 + Pressure (bar) + -3.51476e+03 + + Step Time + 308 308.00000 + + Step Time + 309 309.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.81884e+01 7.50487e+01 6.48647e+01 5.41242e+01 -6.94195e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66422e+03 -2.71634e+02 -2.08249e+03 1.70218e+02 -5.60284e+03 + Pressure (bar) + -3.36488e+03 + + Step Time + 310 310.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.99232e+01 7.46636e+01 6.49452e+01 5.41624e+01 -6.93695e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66351e+03 -2.71668e+02 -2.08636e+03 1.69905e+02 -5.60488e+03 + Pressure (bar) + -3.57619e+03 + + Step Time + 311 311.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.93244e+01 7.53780e+01 6.48826e+01 5.40756e+01 -6.94304e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66439e+03 -2.71788e+02 -2.08661e+03 1.69401e+02 -5.60667e+03 + Pressure (bar) + -3.35948e+03 + + Step Time + 312 312.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.21946e+01 7.49249e+01 6.49942e+01 5.41401e+01 -6.93584e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66338e+03 -2.71796e+02 -2.09120e+03 1.69127e+02 -5.60793e+03 + Pressure (bar) + -3.65766e+03 + + Step Time + 313 313.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.16947e+01 7.60097e+01 6.48979e+01 5.40243e+01 -6.94458e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66463e+03 -2.71930e+02 -2.09057e+03 1.68592e+02 -5.60886e+03 + Pressure (bar) + -3.34053e+03 + + Step Time + 314 314.00000 + + Step Time + 315 315.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.80184e+01 7.45182e+01 6.49671e+01 5.40702e+01 -6.93940e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66390e+03 -2.71923e+02 -2.09337e+03 1.68465e+02 -5.61609e+03 + Pressure (bar) + -3.53294e+03 + + Step Time + 316 316.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.41820e+01 7.65279e+01 6.49668e+01 5.39025e+01 -6.94576e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66486e+03 -2.72247e+02 -2.10319e+03 1.66331e+02 -5.62133e+03 + Pressure (bar) + -3.40933e+03 + + Step Time + 317 317.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.95160e+01 7.45106e+01 6.50680e+01 5.39721e+01 -6.93836e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66381e+03 -2.72214e+02 -2.10682e+03 1.66185e+02 -5.63054e+03 + Pressure (bar) + -3.67552e+03 + + Step Time + 318 318.00000 + + Step Time + 319 319.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.92501e+01 7.50708e+01 6.50223e+01 5.39003e+01 -6.94286e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66446e+03 -2.72293e+02 -2.10765e+03 1.65712e+02 -5.63240e+03 + Pressure (bar) + -3.51369e+03 + + Step Time + 320 320.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.07886e+01 7.46087e+01 6.51084e+01 5.39440e+01 -6.93756e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66372e+03 -2.72283e+02 -2.11143e+03 1.65432e+02 -5.63449e+03 + Pressure (bar) + -3.73355e+03 + + Step Time + 321 321.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.06333e+01 7.54687e+01 6.50361e+01 5.38513e+01 -6.94401e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66465e+03 -2.72372e+02 -2.11159e+03 1.64963e+02 -5.63560e+03 + Pressure (bar) + -3.50416e+03 + + Step Time + 322 322.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.32719e+01 7.49138e+01 6.51572e+01 5.39230e+01 -6.93638e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66357e+03 -2.72336e+02 -2.11618e+03 1.64706e+02 -5.63705e+03 + Pressure (bar) + -3.81647e+03 + + Step Time + 323 323.00000 + + Step Time + 324 324.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.84937e+01 7.45713e+01 6.50945e+01 5.38568e+01 -6.94100e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66423e+03 -2.72392e+02 -2.11576e+03 1.64451e+02 -5.64286e+03 + Pressure (bar) + -3.63292e+03 + + Step Time + 325 325.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.60329e+01 7.52709e+01 6.52408e+01 5.38335e+01 -6.93563e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66351e+03 -2.72434e+02 -2.12789e+03 1.62797e+02 -5.64759e+03 + Pressure (bar) + -3.93993e+03 + + Step Time + 326 326.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.91551e+01 7.47711e+01 6.51471e+01 5.37410e+01 -6.94226e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66446e+03 -2.72501e+02 -2.12688e+03 1.62497e+02 -5.65547e+03 + Pressure (bar) + -3.66778e+03 + + Step Time + 327 327.00000 + + Step Time + 328 328.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.09259e+01 7.45431e+01 6.52181e+01 5.37654e+01 -6.93835e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66391e+03 -2.72474e+02 -2.13056e+03 1.62129e+02 -5.65730e+03 + Pressure (bar) + -3.83278e+03 + + Step Time + 329 329.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.97680e+01 7.49782e+01 6.51601e+01 5.36925e+01 -6.94312e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66460e+03 -2.72522e+02 -2.13086e+03 1.61771e+02 -5.65955e+03 + Pressure (bar) + -3.66000e+03 + + Step Time + 330 330.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.26115e+01 7.47329e+01 6.52577e+01 5.37394e+01 -6.93747e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66380e+03 -2.72473e+02 -2.13508e+03 1.61440e+02 -5.66052e+03 + Pressure (bar) + -3.89909e+03 + + Step Time + 331 331.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.11467e+01 7.53908e+01 6.51700e+01 5.36420e+01 -6.94433e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66479e+03 -2.72534e+02 -2.13472e+03 1.61064e+02 -5.66258e+03 + Pressure (bar) + -3.64570e+03 + + Step Time + 332 332.00000 + + Step Time + 333 333.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.94936e+01 7.44611e+01 6.52320e+01 5.36776e+01 -6.94026e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66421e+03 -2.72497e+02 -2.13720e+03 1.60905e+02 -5.66708e+03 + Pressure (bar) + -3.80227e+03 + + Step Time + 334 334.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.26242e+01 7.57530e+01 6.52014e+01 5.35586e+01 -6.94522e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66495e+03 -2.72510e+02 -2.14252e+03 1.59750e+02 -5.67004e+03 + Pressure (bar) + -3.67149e+03 + + Step Time + 335 335.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.06058e+01 7.44916e+01 6.52910e+01 5.36138e+01 -6.93937e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66412e+03 -2.72449e+02 -2.14575e+03 1.59568e+02 -5.67569e+03 + Pressure (bar) + -3.89263e+03 + + Step Time + 336 336.00000 + + Step Time + 337 337.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.98974e+01 7.48449e+01 6.52483e+01 5.35539e+01 -6.94291e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66463e+03 -2.72466e+02 -2.14648e+03 1.59230e+02 -5.67775e+03 + Pressure (bar) + -3.76603e+03 + + Step Time + 338 338.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.16190e+01 7.45749e+01 6.53236e+01 5.35842e+01 -6.93872e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66404e+03 -2.72406e+02 -2.15008e+03 1.58908e+02 -5.67945e+03 + Pressure (bar) + -3.94419e+03 + + Step Time + 339 339.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.06946e+01 7.51047e+01 6.52579e+01 5.35062e+01 -6.94381e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66478e+03 -2.72432e+02 -2.15030e+03 1.58566e+02 -5.68133e+03 + Pressure (bar) + -3.75935e+03 + + Step Time + 340 340.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.34530e+01 7.47878e+01 6.53628e+01 5.35601e+01 -6.93777e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66392e+03 -2.72348e+02 -2.15449e+03 1.58263e+02 -5.68227e+03 + Pressure (bar) + -4.01146e+03 + + Step Time + 341 341.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.23717e+01 7.55901e+01 6.52641e+01 5.34559e+01 -6.94508e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66498e+03 -2.72389e+02 -2.15398e+03 1.57913e+02 -5.68369e+03 + Pressure (bar) + -3.74147e+03 + + Step Time + 342 342.00000 + + Step Time + 343 343.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.00736e+01 7.44928e+01 6.53309e+01 5.34955e+01 -6.94073e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66436e+03 -2.72335e+02 -2.15649e+03 1.57759e+02 -5.68897e+03 + Pressure (bar) + -3.90597e+03 + + Step Time + 344 344.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.41662e+01 7.60223e+01 6.52975e+01 5.33563e+01 -6.94601e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66514e+03 -2.72225e+02 -2.16327e+03 1.56416e+02 -5.69233e+03 + Pressure (bar) + -3.77497e+03 + + Step Time + 345 345.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.12968e+01 7.45330e+01 6.53948e+01 5.34169e+01 -6.93976e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66425e+03 -2.72140e+02 -2.16657e+03 1.56232e+02 -5.69903e+03 + Pressure (bar) + -4.00647e+03 + + Step Time + 346 346.00000 + + Step Time + 347 347.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.07706e+01 7.49612e+01 6.53457e+01 5.33521e+01 -6.94354e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66480e+03 -2.72129e+02 -2.16730e+03 1.55901e+02 -5.70084e+03 + Pressure (bar) + -3.86957e+03 + + Step Time + 348 348.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.23722e+01 7.46280e+01 6.54257e+01 5.33880e+01 -6.93905e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66417e+03 -2.72037e+02 -2.17080e+03 1.55611e+02 -5.70251e+03 + Pressure (bar) + -4.05692e+03 + + Step Time + 349 349.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.17473e+01 7.52729e+01 6.53511e+01 5.33041e+01 -6.94448e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66495e+03 -2.72038e+02 -2.17094e+03 1.55290e+02 -5.70391e+03 + Pressure (bar) + -3.85920e+03 + + Step Time + 350 350.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.43781e+01 7.48728e+01 6.54644e+01 5.33651e+01 -6.93802e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66403e+03 -2.71920e+02 -2.17514e+03 1.55004e+02 -5.70494e+03 + Pressure (bar) + -4.12533e+03 + + Step Time + 351 351.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.37820e+01 7.58467e+01 6.53532e+01 5.32534e+01 -6.94583e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66516e+03 -2.71939e+02 -2.17445e+03 1.54688e+02 -5.70556e+03 + Pressure (bar) + -3.83686e+03 + + Step Time + 352 352.00000 + + Step Time + 353 353.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.07078e+01 7.45540e+01 6.54253e+01 5.32972e+01 -6.94118e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66449e+03 -2.71868e+02 -2.17701e+03 1.54535e+02 -5.71180e+03 + Pressure (bar) + -4.00979e+03 + + Step Time + 354 354.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.59682e+01 7.63714e+01 6.53883e+01 5.31278e+01 -6.94679e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66533e+03 -2.71549e+02 -2.18605e+03 1.52911e+02 -5.71611e+03 + Pressure (bar) + -3.88548e+03 + + Step Time + 355 355.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.20872e+01 7.46161e+01 6.54943e+01 5.31945e+01 -6.94010e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66438e+03 -2.71439e+02 -2.18942e+03 1.52720e+02 -5.72407e+03 + Pressure (bar) + -4.12677e+03 + + Step Time + 356 356.00000 + + Step Time + 357 357.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.17685e+01 7.51285e+01 6.54376e+01 5.31242e+01 -6.94414e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66496e+03 -2.71395e+02 -2.19010e+03 1.52403e+02 -5.72554e+03 + Pressure (bar) + -3.97759e+03 + + Step Time + 358 358.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.32284e+01 7.47243e+01 6.55235e+01 5.31658e+01 -6.93934e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66428e+03 -2.71272e+02 -2.19356e+03 1.52135e+02 -5.72727e+03 + Pressure (bar) + -4.17497e+03 + + Step Time + 359 359.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.29608e+01 7.55023e+01 6.54384e+01 5.30753e+01 -6.94514e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66512e+03 -2.71246e+02 -2.19360e+03 1.51841e+02 -5.72809e+03 + Pressure (bar) + -3.96378e+03 + + Step Time + 360 360.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.54327e+01 7.50083e+01 6.55614e+01 5.31440e+01 -6.93822e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66413e+03 -2.71093e+02 -2.19783e+03 1.51566e+02 -5.72928e+03 + Pressure (bar) + -4.24534e+03 + + Step Time + 361 361.00000 + + Step Time + 362 362.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.11761e+01 7.47354e+01 6.54914e+01 5.30798e+01 -6.94239e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66473e+03 -2.71096e+02 -2.19737e+03 1.51416e+02 -5.73424e+03 + Pressure (bar) + -4.07763e+03 + + Step Time + 363 363.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.78862e+01 7.53757e+01 6.56131e+01 5.30559e+01 -6.93742e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66404e+03 -2.70606e+02 -2.20810e+03 1.50122e+02 -5.73763e+03 + Pressure (bar) + -4.34238e+03 + + Step Time + 364 364.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.17466e+01 7.49765e+01 6.55100e+01 5.29663e+01 -6.94342e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66491e+03 -2.70614e+02 -2.20708e+03 1.49956e+02 -5.74440e+03 + Pressure (bar) + -4.09441e+03 + + Step Time + 365 365.00000 + + Step Time + 366 366.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.33943e+01 7.47812e+01 6.55781e+01 5.29894e+01 -6.93984e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66440e+03 -2.70459e+02 -2.21045e+03 1.49635e+02 -5.74587e+03 + Pressure (bar) + -4.24344e+03 + + Step Time + 367 367.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.22807e+01 7.51856e+01 6.55104e+01 5.29184e+01 -6.94416e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66503e+03 -2.70415e+02 -2.21064e+03 1.49408e+02 -5.74772e+03 + Pressure (bar) + -4.08273e+03 + + Step Time + 368 368.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.49017e+01 7.49659e+01 6.56067e+01 5.29632e+01 -6.93899e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66429e+03 -2.70241e+02 -2.21451e+03 1.49098e+02 -5.74845e+03 + Pressure (bar) + -4.29889e+03 + + Step Time + 369 369.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.34704e+01 7.55727e+01 6.55072e+01 5.28684e+01 -6.94521e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66519e+03 -2.70210e+02 -2.21407e+03 1.48875e+02 -5.75012e+03 + Pressure (bar) + -4.06490e+03 + + Step Time + 370 370.00000 + + Step Time + 371 371.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.21224e+01 7.47571e+01 6.55701e+01 5.29028e+01 -6.94149e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66466e+03 -2.70112e+02 -2.21637e+03 1.48712e+02 -5.75401e+03 + Pressure (bar) + -4.20753e+03 + + Step Time + 372 372.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.47668e+01 7.59381e+01 6.55153e+01 5.27848e+01 -6.94594e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66531e+03 -2.69776e+02 -2.22110e+03 1.47861e+02 -5.75627e+03 + Pressure (bar) + -4.07864e+03 + + Step Time + 373 373.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.31425e+01 7.48274e+01 6.56069e+01 5.28381e+01 -6.94059e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66454e+03 -2.69643e+02 -2.22411e+03 1.47662e+02 -5.76116e+03 + Pressure (bar) + -4.28121e+03 + + Step Time + 374 374.00000 + + Step Time + 375 375.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.24460e+01 7.51591e+01 6.55555e+01 5.27794e+01 -6.94381e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66501e+03 -2.69567e+02 -2.22471e+03 1.47436e+02 -5.76286e+03 + Pressure (bar) + -4.16284e+03 + + Step Time + 376 376.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.40596e+01 7.49212e+01 6.56282e+01 5.28083e+01 -6.93995e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66446e+03 -2.69393e+02 -2.22800e+03 1.47147e+02 -5.76423e+03 + Pressure (bar) + -4.32409e+03 + + Step Time + 377 377.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.31355e+01 7.54128e+01 6.55524e+01 5.27318e+01 -6.94458e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66513e+03 -2.69329e+02 -2.22811e+03 1.46932e+02 -5.76575e+03 + Pressure (bar) + -4.15183e+03 + + Step Time + 378 378.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.57060e+01 7.51265e+01 6.56563e+01 5.27836e+01 -6.93903e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66434e+03 -2.69132e+02 -2.23198e+03 1.46639e+02 -5.76647e+03 + Pressure (bar) + -4.38055e+03 + + Step Time + 379 379.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.45892e+01 7.58647e+01 6.55455e+01 5.26817e+01 -6.94570e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66530e+03 -2.69086e+02 -2.23138e+03 1.46439e+02 -5.76760e+03 + Pressure (bar) + -4.12972e+03 + + Step Time + 380 380.00000 + + Step Time + 381 381.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.26784e+01 7.48969e+01 6.56133e+01 5.27201e+01 -6.94171e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66473e+03 -2.68975e+02 -2.23372e+03 1.46277e+02 -5.77218e+03 + Pressure (bar) + -4.28042e+03 + + Step Time + 382 382.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.61684e+01 7.63007e+01 6.55502e+01 5.25814e+01 -6.94646e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66543e+03 -2.68455e+02 -2.23975e+03 1.45283e+02 -5.77470e+03 + Pressure (bar) + -4.14837e+03 + + Step Time + 383 383.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.38036e+01 7.49827e+01 6.56496e+01 5.26404e+01 -6.94071e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66460e+03 -2.68304e+02 -2.24284e+03 1.45080e+02 -5.78053e+03 + Pressure (bar) + -4.36184e+03 + + Step Time + 384 384.00000 + + Step Time + 385 385.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.32560e+01 7.53834e+01 6.55916e+01 5.25768e+01 -6.94416e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66510e+03 -2.68201e+02 -2.24342e+03 1.44859e+02 -5.78200e+03 + Pressure (bar) + -4.23373e+03 + + Step Time + 386 386.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.47812e+01 7.50863e+01 6.56695e+01 5.26114e+01 -6.94001e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66451e+03 -2.68009e+02 -2.24665e+03 1.44592e+02 -5.78337e+03 + Pressure (bar) + -4.40432e+03 + + Step Time + 387 387.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.41041e+01 7.56828e+01 6.55846e+01 5.25292e+01 -6.94498e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66523e+03 -2.67923e+02 -2.24668e+03 1.44394e+02 -5.78448e+03 + Pressure (bar) + -4.21967e+03 + + Step Time + 388 388.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.65869e+01 7.53195e+01 6.56972e+01 5.25881e+01 -6.93902e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66437e+03 -2.67703e+02 -2.25056e+03 1.44113e+02 -5.78527e+03 + Pressure (bar) + -4.46311e+03 + + Step Time + 389 389.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.58757e+01 7.62146e+01 6.55739e+01 5.24788e+01 -6.94618e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66541e+03 -2.67640e+02 -2.24980e+03 1.43941e+02 -5.78571e+03 + Pressure (bar) + -4.19449e+03 + + Step Time + 390 390.00000 + + Step Time + 391 391.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.32819e+01 7.50680e+01 6.56473e+01 5.25214e+01 -6.94189e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66479e+03 -2.67516e+02 -2.25220e+03 1.43777e+02 -5.79115e+03 + Pressure (bar) + -4.35376e+03 + + Step Time + 392 392.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.78078e+01 7.67456e+01 6.55733e+01 5.23536e+01 -6.94695e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66554e+03 -2.66704e+02 -2.26020e+03 1.42569e+02 -5.79434e+03 + Pressure (bar) + -4.22277e+03 + + Step Time + 393 393.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.45522e+01 7.51839e+01 6.56814e+01 5.24188e+01 -6.94077e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66465e+03 -2.66534e+02 -2.26337e+03 1.42357e+02 -5.80130e+03 + Pressure (bar) + -4.44732e+03 + + Step Time + 394 394.00000 + + Step Time + 395 395.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.41807e+01 7.56635e+01 6.56155e+01 5.23499e+01 -6.94447e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66519e+03 -2.66400e+02 -2.26391e+03 1.42147e+02 -5.80249e+03 + Pressure (bar) + -4.30739e+03 + + Step Time + 396 396.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.55960e+01 7.52997e+01 6.56996e+01 5.23902e+01 -6.94001e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66455e+03 -2.66189e+02 -2.26712e+03 1.41895e+02 -5.80392e+03 + Pressure (bar) + -4.48859e+03 + + Step Time + 397 397.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.52204e+01 7.60181e+01 6.56042e+01 5.23016e+01 -6.94535e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66532e+03 -2.66080e+02 -2.26705e+03 1.41719e+02 -5.80453e+03 + Pressure (bar) + -4.29001e+03 + + Step Time + 398 398.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.75872e+01 7.55668e+01 6.57266e+01 5.23682e+01 -6.93894e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66440e+03 -2.65836e+02 -2.27098e+03 1.41443e+02 -5.80546e+03 + Pressure (bar) + -4.54932e+03 + + Step Time + 399 399.00000 + + Step Time + 400 400.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.37153e+01 7.53473e+01 6.56511e+01 5.23055e+01 -6.94278e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66495e+03 -2.65800e+02 -2.27050e+03 1.41362e+02 -5.80981e+03 + Pressure (bar) + -4.39283e+03 + + Step Time + 401 401.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.98035e+01 7.59406e+01 6.57482e+01 5.22793e+01 -6.93808e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66429e+03 -2.64908e+02 -2.28028e+03 1.40304e+02 -5.81234e+03 + Pressure (bar) + -4.62687e+03 + + Step Time + 402 402.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.42186e+01 7.56188e+01 6.56386e+01 5.21920e+01 -6.94363e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66509e+03 -2.64876e+02 -2.27927e+03 1.40227e+02 -5.81828e+03 + Pressure (bar) + -4.39640e+03 + + Step Time + 403 403.00000 + + Step Time + 404 404.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.57734e+01 7.54451e+01 6.57024e+01 5.22140e+01 -6.94028e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66461e+03 -2.64624e+02 -2.28237e+03 1.39945e+02 -5.81947e+03 + Pressure (bar) + -4.53313e+03 + + Step Time + 405 405.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.46875e+01 7.58283e+01 6.56270e+01 5.21444e+01 -6.94426e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66519e+03 -2.64513e+02 -2.28246e+03 1.39805e+02 -5.82101e+03 + Pressure (bar) + -4.38226e+03 + + Step Time + 406 406.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.71431e+01 7.56255e+01 6.57201e+01 5.21876e+01 -6.93946e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66449e+03 -2.64245e+02 -2.28605e+03 1.39516e+02 -5.82153e+03 + Pressure (bar) + -4.58049e+03 + + Step Time + 407 407.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.57307e+01 7.61961e+01 6.56117e+01 5.20948e+01 -6.94520e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66533e+03 -2.64150e+02 -2.28554e+03 1.39398e+02 -5.82293e+03 + Pressure (bar) + -4.36107e+03 + + Step Time + 408 408.00000 + + Step Time + 409 409.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.46186e+01 7.54643e+01 6.56741e+01 5.21283e+01 -6.94174e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66483e+03 -2.64005e+02 -2.28768e+03 1.39236e+02 -5.82633e+03 + Pressure (bar) + -4.49274e+03 + + Step Time + 410 410.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.68821e+01 7.65615e+01 6.55976e+01 5.20119e+01 -6.94580e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66542e+03 -2.63418e+02 -2.29184e+03 1.38613e+02 -5.82796e+03 + Pressure (bar) + -4.36564e+03 + + Step Time + 411 411.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.55619e+01 7.55618e+01 6.56890e+01 5.20636e+01 -6.94082e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66470e+03 -2.63230e+02 -2.29466e+03 1.38409e+02 -5.83225e+03 + Pressure (bar) + -4.55356e+03 + + Step Time + 412 412.00000 + + Step Time + 413 413.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.48713e+01 7.58771e+01 6.56307e+01 5.20061e+01 -6.94379e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66513e+03 -2.63087e+02 -2.29514e+03 1.38260e+02 -5.83366e+03 + Pressure (bar) + -4.44177e+03 + + Step Time + 414 414.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.64037e+01 7.56623e+01 6.56996e+01 5.20339e+01 -6.94019e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66461e+03 -2.62830e+02 -2.29818e+03 1.37999e+02 -5.83477e+03 + Pressure (bar) + -4.58993e+03 + + Step Time + 415 415.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.54772e+01 7.61246e+01 6.56162e+01 5.19591e+01 -6.94447e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66523e+03 -2.62702e+02 -2.29820e+03 1.37871e+02 -5.83603e+03 + Pressure (bar) + -4.42785e+03 + + Step Time + 416 416.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.79043e+01 7.58599e+01 6.57173e+01 5.20091e+01 -6.93929e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66449e+03 -2.62421e+02 -2.30179e+03 1.37594e+02 -5.83655e+03 + Pressure (bar) + -4.63917e+03 + + Step Time + 417 417.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.67589e+01 7.65509e+01 6.55978e+01 5.19096e+01 -6.94547e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66538e+03 -2.62314e+02 -2.30114e+03 1.37496e+02 -5.83746e+03 + Pressure (bar) + -4.40378e+03 + + Step Time + 418 418.00000 + + Step Time + 419 419.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.51425e+01 7.56786e+01 6.56652e+01 5.19470e+01 -6.94175e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66484e+03 -2.62161e+02 -2.30332e+03 1.37332e+02 -5.84150e+03 + Pressure (bar) + -4.54374e+03 + + Step Time + 420 420.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.81667e+01 7.69851e+01 6.55766e+01 5.18107e+01 -6.94608e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66548e+03 -2.61355e+02 -2.30862e+03 1.36599e+02 -5.84326e+03 + Pressure (bar) + -4.41111e+03 + + Step Time + 421 421.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.61840e+01 7.57943e+01 6.56759e+01 5.18681e+01 -6.94072e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66470e+03 -2.61153e+02 -2.31152e+03 1.36389e+02 -5.84840e+03 + Pressure (bar) + -4.61002e+03 + + Step Time + 422 422.00000 + + Step Time + 423 423.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.56213e+01 7.61733e+01 6.56109e+01 5.18060e+01 -6.94391e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66516e+03 -2.60986e+02 -2.31198e+03 1.36245e+02 -5.84962e+03 + Pressure (bar) + -4.48925e+03 + + Step Time + 424 424.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.70852e+01 7.59028e+01 6.56856e+01 5.18393e+01 -6.94004e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66460e+03 -2.60722e+02 -2.31498e+03 1.35999e+02 -5.85073e+03 + Pressure (bar) + -4.64671e+03 + + Step Time + 425 425.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.63708e+01 7.64611e+01 6.55932e+01 5.17590e+01 -6.94464e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66527e+03 -2.60576e+02 -2.31492e+03 1.35886e+02 -5.85164e+03 + Pressure (bar) + -4.47222e+03 + + Step Time + 426 426.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.87358e+01 7.61252e+01 6.57030e+01 5.18160e+01 -6.93907e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66447e+03 -2.60282e+02 -2.31853e+03 1.35614e+02 -5.85223e+03 + Pressure (bar) + -4.69767e+03 + + Step Time + 427 427.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.79424e+01 7.69587e+01 6.55714e+01 5.17094e+01 -6.94572e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66543e+03 -2.60164e+02 -2.31772e+03 1.35540e+02 -5.85254e+03 + Pressure (bar) + -4.44515e+03 + + Step Time + 428 428.00000 + + Step Time + 429 429.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.57093e+01 7.59217e+01 6.56444e+01 5.17508e+01 -6.94171e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66485e+03 -2.60002e+02 -2.31996e+03 1.35372e+02 -5.85735e+03 + Pressure (bar) + -4.59330e+03 + + Step Time + 430 430.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.96654e+01 7.74841e+01 6.55396e+01 5.15868e+01 -6.94631e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66552e+03 -2.58864e+02 -2.32697e+03 1.34478e+02 -5.85954e+03 + Pressure (bar) + -4.45868e+03 + + Step Time + 431 431.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.68844e+01 7.60703e+01 6.56476e+01 5.16503e+01 -6.94054e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66468e+03 -2.58649e+02 -2.32995e+03 1.34258e+02 -5.86572e+03 + Pressure (bar) + -4.66869e+03 + + Step Time + 432 432.00000 + + Step Time + 433 433.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.64741e+01 7.65208e+01 6.55749e+01 5.15831e+01 -6.94397e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66518e+03 -2.58455e+02 -2.33038e+03 1.34124e+02 -5.86668e+03 + Pressure (bar) + -4.53702e+03 + + Step Time + 434 434.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.78536e+01 7.61891e+01 6.56559e+01 5.16218e+01 -6.93980e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66458e+03 -2.58183e+02 -2.33336e+03 1.33887e+02 -5.86786e+03 + Pressure (bar) + -4.70466e+03 + + Step Time + 435 435.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.73974e+01 7.68573e+01 6.55534e+01 5.15356e+01 -6.94475e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66530e+03 -2.58019e+02 -2.33320e+03 1.33793e+02 -5.86832e+03 + Pressure (bar) + -4.51721e+03 + + Step Time + 436 436.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.96824e+01 7.64414e+01 6.56730e+01 5.15999e+01 -6.93876e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66443e+03 -2.57710e+02 -2.33688e+03 1.33521e+02 -5.86903e+03 + Pressure (bar) + -4.75830e+03 + + Step Time + 437 437.00000 + + Step Time + 438 438.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.61012e+01 7.62574e+01 6.55942e+01 5.15391e+01 -6.94233e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66494e+03 -2.57650e+02 -2.33636e+03 1.33488e+02 -5.87292e+03 + Pressure (bar) + -4.61139e+03 + + Step Time + 439 439.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.17244e+01 7.68173e+01 6.56687e+01 5.15098e+01 -6.93786e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66430e+03 -2.56462e+02 -2.34546e+03 1.32595e+02 -5.87484e+03 + Pressure (bar) + -4.82153e+03 + + Step Time + 440 440.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.65549e+01 7.65457e+01 6.55553e+01 5.14253e+01 -6.94302e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66505e+03 -2.56404e+02 -2.34445e+03 1.32579e+02 -5.88018e+03 + Pressure (bar) + -4.60610e+03 + + Step Time + 441 441.00000 + + Step Time + 442 442.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.80368e+01 7.63900e+01 6.56144e+01 5.14461e+01 -6.93988e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66459e+03 -2.56084e+02 -2.34733e+03 1.32327e+02 -5.88113e+03 + Pressure (bar) + -4.73213e+03 + + Step Time + 443 443.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.69733e+01 7.67516e+01 6.55339e+01 5.13785e+01 -6.94357e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66513e+03 -2.55931e+02 -2.34734e+03 1.32249e+02 -5.88246e+03 + Pressure (bar) + -4.58993e+03 + + Step Time + 444 444.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.93030e+01 7.65654e+01 6.56228e+01 5.14198e+01 -6.93908e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66448e+03 -2.55597e+02 -2.35068e+03 1.31981e+02 -5.88280e+03 + Pressure (bar) + -4.77357e+03 + + Step Time + 445 445.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.79058e+01 7.71009e+01 6.55089e+01 5.13299e+01 -6.94441e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66525e+03 -2.55463e+02 -2.35011e+03 1.31935e+02 -5.88399e+03 + Pressure (bar) + -4.56732e+03 + + Step Time + 446 446.00000 + + Step Time + 447 447.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.69664e+01 7.64339e+01 6.55698e+01 5.13621e+01 -6.94117e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66478e+03 -2.55286e+02 -2.35211e+03 1.31777e+02 -5.88701e+03 + Pressure (bar) + -4.68973e+03 + + Step Time + 448 448.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.89417e+01 7.74579e+01 6.54771e+01 5.12494e+01 -6.94490e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66532e+03 -2.54547e+02 -2.35573e+03 1.31327e+02 -5.88809e+03 + Pressure (bar) + -4.56407e+03 + + Step Time + 449 449.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.78460e+01 7.65460e+01 6.55667e+01 5.12993e+01 -6.94025e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66464e+03 -2.54322e+02 -2.35837e+03 1.31122e+02 -5.89190e+03 + Pressure (bar) + -4.73924e+03 + + Step Time + 450 450.00000 + + Step Time + 451 451.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.71597e+01 7.68435e+01 6.55036e+01 5.12434e+01 -6.94299e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66504e+03 -2.54139e+02 -2.35875e+03 1.31029e+02 -5.89309e+03 + Pressure (bar) + -4.63333e+03 + + Step Time + 452 452.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.86305e+01 7.66497e+01 6.55682e+01 5.12697e+01 -6.93962e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66455e+03 -2.53825e+02 -2.36158e+03 1.30791e+02 -5.89398e+03 + Pressure (bar) + -4.77008e+03 + + Step Time + 453 453.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.77011e+01 7.70826e+01 6.54798e+01 5.11973e+01 -6.94359e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66513e+03 -2.53658e+02 -2.36152e+03 1.30726e+02 -5.89506e+03 + Pressure (bar) + -4.61725e+03 + + Step Time + 454 454.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.00211e+01 7.68411e+01 6.55765e+01 5.12449e+01 -6.93875e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66442e+03 -2.53321e+02 -2.36486e+03 1.30462e+02 -5.89540e+03 + Pressure (bar) + -4.81322e+03 + + Step Time + 455 455.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.88547e+01 7.74852e+01 6.54520e+01 5.11487e+01 -6.94448e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66526e+03 -2.53178e+02 -2.36416e+03 1.30436e+02 -5.89617e+03 + Pressure (bar) + -4.59173e+03 + + Step Time + 456 456.00000 + + Step Time + 457 457.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.74543e+01 7.66885e+01 6.55178e+01 5.11846e+01 -6.94101e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66475e+03 -2.52996e+02 -2.36620e+03 1.30273e+02 -5.89977e+03 + Pressure (bar) + -4.72177e+03 + + Step Time + 458 458.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.01259e+01 7.79071e+01 6.54106e+01 5.10535e+01 -6.94497e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66532e+03 -2.52035e+02 -2.37078e+03 1.29744e+02 -5.90084e+03 + Pressure (bar) + -4.59041e+03 + + Step Time + 459 459.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.84264e+01 7.68194e+01 6.55079e+01 5.11087e+01 -6.93997e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66460e+03 -2.51802e+02 -2.37350e+03 1.29530e+02 -5.90545e+03 + Pressure (bar) + -4.77644e+03 + + Step Time + 460 460.00000 + + Step Time + 461 461.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.78496e+01 7.71738e+01 6.54383e+01 5.10485e+01 -6.94292e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66503e+03 -2.51598e+02 -2.37386e+03 1.29444e+02 -5.90647e+03 + Pressure (bar) + -4.66239e+03 + + Step Time + 462 462.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.92709e+01 7.69299e+01 6.55088e+01 5.10801e+01 -6.93929e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66450e+03 -2.51286e+02 -2.37664e+03 1.29215e+02 -5.90736e+03 + Pressure (bar) + -4.80791e+03 + + Step Time + 463 463.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.85235e+01 7.74483e+01 6.54120e+01 5.10026e+01 -6.94356e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66512e+03 -2.51106e+02 -2.37651e+03 1.29164e+02 -5.90813e+03 + Pressure (bar) + -4.64376e+03 + + Step Time + 464 464.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.08090e+01 7.71440e+01 6.55174e+01 5.10568e+01 -6.93836e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66436e+03 -2.50764e+02 -2.37989e+03 1.28900e+02 -5.90852e+03 + Pressure (bar) + -4.85331e+03 + + Step Time + 465 465.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.99459e+01 7.79160e+01 6.53815e+01 5.09540e+01 -6.94453e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66526e+03 -2.50615e+02 -2.37904e+03 1.28896e+02 -5.90876e+03 + Pressure (bar) + -4.61556e+03 + + Step Time + 466 466.00000 + + Step Time + 467 467.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.79799e+01 7.69666e+01 6.54527e+01 5.09937e+01 -6.94079e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66471e+03 -2.50428e+02 -2.38114e+03 1.28728e+02 -5.91309e+03 + Pressure (bar) + -4.75386e+03 + + Step Time + 468 468.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.15028e+01 7.84210e+01 6.53269e+01 5.08383e+01 -6.94499e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66532e+03 -2.49148e+02 -2.38709e+03 1.28087e+02 -5.91433e+03 + Pressure (bar) + -4.61781e+03 + + Step Time + 469 469.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.90717e+01 7.71277e+01 6.54323e+01 5.08990e+01 -6.93961e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66453e+03 -2.48906e+02 -2.38990e+03 1.27861e+02 -5.91989e+03 + Pressure (bar) + -4.81434e+03 + + Step Time + 470 470.00000 + + Step Time + 471 471.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.86281e+01 7.75465e+01 6.53556e+01 5.08344e+01 -6.94278e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66500e+03 -2.48681e+02 -2.39022e+03 1.27784e+02 -5.92069e+03 + Pressure (bar) + -4.69086e+03 + + Step Time + 472 472.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.99863e+01 7.72478e+01 6.54324e+01 5.08711e+01 -6.93889e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66443e+03 -2.48369e+02 -2.39301e+03 1.27559e+02 -5.92164e+03 + Pressure (bar) + -4.84635e+03 + + Step Time + 473 473.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.94646e+01 7.78645e+01 6.53263e+01 5.07882e+01 -6.94348e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66509e+03 -2.48176e+02 -2.39277e+03 1.27525e+02 -5.92202e+03 + Pressure (bar) + -4.66980e+03 + + Step Time + 474 474.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.16987e+01 7.74901e+01 6.54412e+01 5.08492e+01 -6.93788e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66428e+03 -2.47828e+02 -2.39621e+03 1.27258e+02 -5.92252e+03 + Pressure (bar) + -4.89356e+03 + + Step Time + 475 475.00000 + + Step Time + 476 476.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.83212e+01 7.73202e+01 6.53612e+01 5.07910e+01 -6.94119e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66476e+03 -2.47755e+02 -2.39569e+03 1.27260e+02 -5.92609e+03 + Pressure (bar) + -4.75593e+03 + + Step Time + 477 477.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.36276e+01 7.78700e+01 6.54132e+01 5.07556e+01 -6.93695e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66414e+03 -2.46335e+02 -2.40440e+03 1.26473e+02 -5.92766e+03 + Pressure (bar) + -4.94711e+03 + + Step Time + 478 478.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.87416e+01 7.76149e+01 6.52989e+01 5.06750e+01 -6.94173e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66483e+03 -2.46266e+02 -2.40341e+03 1.26500e+02 -5.93261e+03 + Pressure (bar) + -4.74576e+03 + + Step Time + 479 479.00000 + + Step Time + 480 480.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.01769e+01 7.74814e+01 6.53529e+01 5.06940e+01 -6.93880e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66440e+03 -2.45903e+02 -2.40610e+03 1.26269e+02 -5.93336e+03 + Pressure (bar) + -4.86201e+03 + + Step Time + 481 481.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.91197e+01 7.78131e+01 6.52701e+01 5.06295e+01 -6.94221e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66490e+03 -2.45730e+02 -2.40604e+03 1.26238e+02 -5.93454e+03 + Pressure (bar) + -4.72861e+03 + + Step Time + 482 482.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.13706e+01 7.76540e+01 6.53534e+01 5.06681e+01 -6.93802e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66428e+03 -2.45356e+02 -2.40915e+03 1.25984e+02 -5.93470e+03 + Pressure (bar) + -4.89820e+03 + + Step Time + 483 483.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.99703e+01 7.81439e+01 6.52377e+01 5.05824e+01 -6.94295e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66500e+03 -2.45202e+02 -2.40857e+03 1.25993e+02 -5.93579e+03 + Pressure (bar) + -4.70538e+03 + + Step Time + 484 484.00000 + + Step Time + 485 485.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.91608e+01 7.75337e+01 6.52958e+01 5.06127e+01 -6.93994e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66456e+03 -2.45005e+02 -2.41043e+03 1.25838e+02 -5.93850e+03 + Pressure (bar) + -4.81872e+03 + + Step Time + 486 486.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.09123e+01 7.84830e+01 6.51936e+01 5.05070e+01 -6.94335e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66505e+03 -2.44219e+02 -2.41347e+03 1.25526e+02 -5.93907e+03 + Pressure (bar) + -4.69752e+03 + + Step Time + 487 487.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.99874e+01 7.76499e+01 6.52797e+01 5.05542e+01 -6.93903e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66442e+03 -2.43972e+02 -2.41594e+03 1.25322e+02 -5.94248e+03 + Pressure (bar) + -4.86011e+03 + + Step Time + 488 488.00000 + + Step Time + 489 489.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.92947e+01 7.79220e+01 6.52146e+01 5.05011e+01 -6.94156e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66479e+03 -2.43773e+02 -2.41623e+03 1.25272e+02 -5.94353e+03 + Pressure (bar) + -4.76090e+03 + + Step Time + 490 490.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.07344e+01 7.77558e+01 6.52742e+01 5.05253e+01 -6.93841e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66433e+03 -2.43423e+02 -2.41887e+03 1.25050e+02 -5.94422e+03 + Pressure (bar) + -4.88736e+03 + + Step Time + 491 491.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.97871e+01 7.81493e+01 6.51843e+01 5.04565e+01 -6.94207e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66486e+03 -2.43240e+02 -2.41876e+03 1.25032e+02 -5.94519e+03 + Pressure (bar) + -4.74434e+03 + + Step Time + 492 492.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.20517e+01 7.79436e+01 6.52754e+01 5.05012e+01 -6.93757e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66420e+03 -2.42869e+02 -2.42188e+03 1.24778e+02 -5.94534e+03 + Pressure (bar) + -4.92541e+03 + + Step Time + 493 493.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.08446e+01 7.85281e+01 6.51501e+01 5.04098e+01 -6.94287e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66497e+03 -2.42711e+02 -2.42117e+03 1.24805e+02 -5.94606e+03 + Pressure (bar) + -4.71890e+03 + + Step Time + 494 494.00000 + + Step Time + 495 495.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.96097e+01 7.77983e+01 6.52130e+01 5.04436e+01 -6.93965e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66450e+03 -2.42514e+02 -2.42307e+03 1.24644e+02 -5.94932e+03 + Pressure (bar) + -4.83923e+03 + + Step Time + 496 496.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.20004e+01 7.89255e+01 6.50970e+01 5.03228e+01 -6.94327e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66502e+03 -2.41535e+02 -2.42685e+03 1.24283e+02 -5.94972e+03 + Pressure (bar) + -4.71264e+03 + + Step Time + 497 497.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.05210e+01 7.79317e+01 6.51900e+01 5.03746e+01 -6.93863e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66435e+03 -2.41284e+02 -2.42939e+03 1.24067e+02 -5.95387e+03 + Pressure (bar) + -4.88528e+03 + + Step Time + 498 498.00000 + + Step Time + 499 499.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.99208e+01 7.82533e+01 6.51191e+01 5.03179e+01 -6.94134e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66474e+03 -2.41068e+02 -2.42966e+03 1.24024e+02 -5.95478e+03 + Pressure (bar) + -4.77853e+03 + + Step Time + 500 500.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.13296e+01 7.80442e+01 6.51842e+01 5.03468e+01 -6.93797e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66425e+03 -2.40728e+02 -2.43227e+03 1.23807e+02 -5.95547e+03 + Pressure (bar) + -4.91321e+03 + + Step Time + 501 501.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.05368e+01 7.85125e+01 6.50867e+01 5.02735e+01 -6.94190e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66482e+03 -2.40536e+02 -2.43208e+03 1.23802e+02 -5.95616e+03 + Pressure (bar) + -4.75977e+03 + + Step Time + 502 502.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.27939e+01 7.82545e+01 6.51860e+01 5.03240e+01 -6.93708e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66411e+03 -2.40167e+02 -2.43523e+03 1.23546e+02 -5.95635e+03 + Pressure (bar) + -4.95319e+03 + + Step Time + 503 503.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.18458e+01 7.89507e+01 6.50506e+01 5.02269e+01 -6.94276e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66494e+03 -2.40006e+02 -2.43439e+03 1.23594e+02 -5.95661e+03 + Pressure (bar) + -4.73200e+03 + + Step Time + 504 504.00000 + + Step Time + 505 505.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.00863e+01 7.80802e+01 6.51182e+01 5.02640e+01 -6.93930e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66443e+03 -2.39806e+02 -2.43635e+03 1.23425e+02 -5.96055e+03 + Pressure (bar) + -4.85982e+03 + + Step Time + 506 506.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.32586e+01 7.94207e+01 6.49835e+01 5.01228e+01 -6.94313e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66498e+03 -2.38567e+02 -2.44113e+03 1.22995e+02 -5.96084e+03 + Pressure (bar) + -4.72742e+03 + + Step Time + 507 507.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.11019e+01 7.82391e+01 6.50839e+01 5.01796e+01 -6.93815e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66425e+03 -2.38311e+02 -2.44376e+03 1.22767e+02 -5.96589e+03 + Pressure (bar) + -4.90992e+03 + + Step Time + 508 508.00000 + + Step Time + 509 509.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.06181e+01 7.86171e+01 6.50066e+01 5.01189e+01 -6.94106e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66468e+03 -2.38079e+02 -2.44400e+03 1.22733e+02 -5.96660e+03 + Pressure (bar) + -4.79522e+03 + + Step Time + 510 510.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.19846e+01 7.83618e+01 6.50778e+01 5.01526e+01 -6.93745e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66415e+03 -2.37746e+02 -2.44660e+03 1.22517e+02 -5.96734e+03 + Pressure (bar) + -4.93870e+03 + + Step Time + 511 511.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.13850e+01 7.89143e+01 6.49723e+01 5.00746e+01 -6.94167e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66476e+03 -2.37545e+02 -2.44632e+03 1.22528e+02 -5.96770e+03 + Pressure (bar) + -4.77476e+03 + + Step Time + 512 512.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.36223e+01 7.85997e+01 6.50801e+01 5.01312e+01 -6.93649e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66400e+03 -2.37176e+02 -2.44953e+03 1.22265e+02 -5.96795e+03 + Pressure (bar) + -4.98144e+03 + + Step Time + 513 513.00000 + + Step Time + 514 514.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.03613e+01 7.84185e+01 6.50014e+01 5.00764e+01 -6.93954e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66445e+03 -2.37099e+02 -2.44903e+03 1.22292e+02 -5.97136e+03 + Pressure (bar) + -4.85385e+03 + + Step Time + 515 515.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.55199e+01 7.89983e+01 6.50275e+01 5.00273e+01 -6.93553e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66385e+03 -2.35417e+02 -2.45793e+03 1.21542e+02 -5.97301e+03 + Pressure (bar) + -5.02916e+03 + + Step Time + 516 516.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.07738e+01 7.87194e+01 6.49163e+01 4.99517e+01 -6.93991e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66448e+03 -2.35345e+02 -2.45698e+03 1.21601e+02 -5.97778e+03 + Pressure (bar) + -4.84223e+03 + + Step Time + 517 517.00000 + + Step Time + 518 518.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.22045e+01 7.86203e+01 6.49638e+01 4.99678e+01 -6.93720e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66408e+03 -2.34953e+02 -2.45952e+03 1.21384e+02 -5.97835e+03 + Pressure (bar) + -4.94823e+03 + + Step Time + 519 519.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.11139e+01 7.89063e+01 6.48823e+01 4.99076e+01 -6.94032e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66454e+03 -2.34778e+02 -2.45942e+03 1.21389e+02 -5.97948e+03 + Pressure (bar) + -4.82452e+03 + + Step Time + 520 520.00000 + + Step Time + 521 521.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.10521e+01 7.86104e+01 6.49179e+01 4.99236e+01 -6.93839e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66426e+03 -2.34581e+02 -2.46088e+03 1.21263e+02 -5.98089e+03 + Pressure (bar) + -4.89846e+03 + + Step Time + 522 522.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.15402e+01 7.91048e+01 6.48403e+01 4.98488e+01 -6.94050e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66456e+03 -2.33951e+02 -2.46312e+03 1.21076e+02 -5.98216e+03 + Pressure (bar) + -4.81831e+03 + + Step Time + 523 523.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.15742e+01 7.86999e+01 6.48939e+01 4.98751e+01 -6.93773e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66415e+03 -2.33710e+02 -2.46501e+03 1.20911e+02 -5.98386e+03 + Pressure (bar) + -4.92434e+03 + + Step Time + 524 524.00000 + + Step Time + 525 525.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.10126e+01 7.88551e+01 6.48471e+01 4.98373e+01 -6.93932e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66438e+03 -2.33519e+02 -2.46541e+03 1.20878e+02 -5.98482e+03 + Pressure (bar) + -4.86091e+03 + + Step Time + 526 526.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.20332e+01 7.87787e+01 6.48783e+01 4.98433e+01 -6.93728e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66408e+03 -2.33131e+02 -2.46775e+03 1.20680e+02 -5.98568e+03 + Pressure (bar) + -4.94236e+03 + + Step Time + 527 527.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.12257e+01 7.89960e+01 6.48148e+01 4.97949e+01 -6.93958e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66442e+03 -2.32944e+02 -2.46792e+03 1.20667e+02 -5.98672e+03 + Pressure (bar) + -4.85068e+03 + + Step Time + 528 528.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.27799e+01 7.88931e+01 6.48672e+01 4.98149e+01 -6.93668e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66399e+03 -2.32558e+02 -2.47048e+03 1.20451e+02 -5.98716e+03 + Pressure (bar) + -4.96678e+03 + + Step Time + 529 529.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.16590e+01 7.92056e+01 6.47799e+01 4.97514e+01 -6.94002e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66447e+03 -2.32382e+02 -2.47030e+03 1.20470e+02 -5.98823e+03 + Pressure (bar) + -4.83419e+03 + + Step Time + 530 530.00000 + + Step Time + 531 531.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.14694e+01 7.88622e+01 6.48186e+01 4.97697e+01 -6.93796e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66417e+03 -2.32186e+02 -2.47177e+03 1.20340e+02 -5.98981e+03 + Pressure (bar) + -4.91281e+03 + + Step Time + 532 532.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.21631e+01 7.94230e+01 6.47345e+01 4.96899e+01 -6.94021e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66449e+03 -2.31500e+02 -2.47416e+03 1.20151e+02 -5.99093e+03 + Pressure (bar) + -4.82738e+03 + + Step Time + 533 533.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.20381e+01 7.89559e+01 6.47925e+01 4.97192e+01 -6.93725e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66406e+03 -2.31258e+02 -2.47609e+03 1.19981e+02 -5.99286e+03 + Pressure (bar) + -4.94016e+03 + + Step Time + 534 534.00000 + + Step Time + 535 535.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.14618e+01 7.91260e+01 6.47423e+01 4.96794e+01 -6.93895e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66430e+03 -2.31061e+02 -2.47646e+03 1.19953e+02 -5.99380e+03 + Pressure (bar) + -4.87215e+03 + + Step Time + 536 536.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.25368e+01 7.90376e+01 6.47771e+01 4.96887e+01 -6.93677e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66398e+03 -2.30685e+02 -2.47875e+03 1.19760e+02 -5.99456e+03 + Pressure (bar) + -4.95855e+03 + + Step Time + 537 537.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.17147e+01 7.92772e+01 6.47091e+01 4.96378e+01 -6.93924e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66434e+03 -2.30495e+02 -2.47886e+03 1.19757e+02 -5.99554e+03 + Pressure (bar) + -4.86055e+03 + + Step Time + 538 538.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.33693e+01 7.91633e+01 6.47666e+01 4.96616e+01 -6.93615e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66389e+03 -2.30114e+02 -2.48144e+03 1.19539e+02 -5.99587e+03 + Pressure (bar) + -4.98416e+03 + + Step Time + 539 539.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.22422e+01 7.95101e+01 6.46733e+01 4.95949e+01 -6.93972e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66441e+03 -2.29940e+02 -2.48116e+03 1.19572e+02 -5.99685e+03 + Pressure (bar) + -4.84255e+03 + + Step Time + 540 540.00000 + + Step Time + 541 541.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.18858e+01 7.91112e+01 6.47151e+01 4.96153e+01 -6.93751e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66408e+03 -2.29743e+02 -2.48267e+03 1.19438e+02 -5.99867e+03 + Pressure (bar) + -4.92599e+03 + + Step Time + 542 542.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.28425e+01 7.97533e+01 6.46236e+01 4.95296e+01 -6.93992e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66442e+03 -2.28991e+02 -2.48523e+03 1.19246e+02 -5.99960e+03 + Pressure (bar) + -4.83540e+03 + + Step Time + 543 543.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.25071e+01 7.92126e+01 6.46861e+01 4.95620e+01 -6.93675e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66396e+03 -2.28748e+02 -2.48722e+03 1.19067e+02 -6.00183e+03 + Pressure (bar) + -4.95505e+03 + + Step Time + 544 544.00000 + + Step Time + 545 545.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.19256e+01 7.94007e+01 6.46323e+01 4.95201e+01 -6.93857e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66422e+03 -2.28545e+02 -2.48756e+03 1.19047e+02 -6.00275e+03 + Pressure (bar) + -4.88225e+03 + + Step Time + 546 546.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.30522e+01 7.92997e+01 6.46710e+01 4.95327e+01 -6.93625e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66388e+03 -2.28181e+02 -2.48982e+03 1.18856e+02 -6.00340e+03 + Pressure (bar) + -4.97421e+03 + + Step Time + 547 547.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.22304e+01 7.95660e+01 6.45984e+01 4.94791e+01 -6.93889e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66426e+03 -2.27989e+02 -2.48987e+03 1.18864e+02 -6.00433e+03 + Pressure (bar) + -4.86955e+03 + + Step Time + 548 548.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.39830e+01 7.94399e+01 6.46611e+01 4.95069e+01 -6.93558e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66378e+03 -2.27613e+02 -2.49247e+03 1.18643e+02 -6.00456e+03 + Pressure (bar) + -5.00132e+03 + + Step Time + 549 549.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.28732e+01 7.98276e+01 6.45617e+01 4.94367e+01 -6.93940e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66433e+03 -2.27439e+02 -2.49209e+03 1.18693e+02 -6.00541e+03 + Pressure (bar) + -4.85034e+03 + + Step Time + 550 550.00000 + + Step Time + 551 551.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.23042e+01 7.93630e+01 6.46067e+01 4.94594e+01 -6.93705e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66399e+03 -2.27244e+02 -2.49363e+03 1.18553e+02 -6.00752e+03 + Pressure (bar) + -4.93876e+03 + + Step Time + 552 552.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.35881e+01 8.01020e+01 6.45069e+01 4.93669e+01 -6.93961e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66435e+03 -2.26414e+02 -2.49643e+03 1.18354e+02 -6.00822e+03 + Pressure (bar) + -4.84265e+03 + + Step Time + 553 553.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.29837e+01 7.94746e+01 6.45739e+01 4.94025e+01 -6.93623e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66386e+03 -2.26170e+02 -2.49846e+03 1.18167e+02 -6.01083e+03 + Pressure (bar) + -4.96932e+03 + + Step Time + 554 554.00000 + + Step Time + 555 555.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.24088e+01 7.96839e+01 6.45166e+01 4.93585e+01 -6.93817e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66414e+03 -2.25961e+02 -2.49878e+03 1.18154e+02 -6.01170e+03 + Pressure (bar) + -4.89168e+03 + + Step Time + 556 556.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.35834e+01 7.95685e+01 6.45592e+01 4.93744e+01 -6.93570e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66377e+03 -2.25607e+02 -2.50102e+03 1.17964e+02 -6.01228e+03 + Pressure (bar) + -4.98939e+03 + + Step Time + 557 557.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.27781e+01 7.98659e+01 6.44819e+01 4.93181e+01 -6.93852e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66418e+03 -2.25413e+02 -2.50101e+03 1.17983e+02 -6.01312e+03 + Pressure (bar) + -4.87745e+03 + + Step Time + 558 558.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.46282e+01 7.97258e+01 6.45499e+01 4.93500e+01 -6.93500e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66366e+03 -2.25042e+02 -2.50363e+03 1.17758e+02 -6.01326e+03 + Pressure (bar) + -5.01776e+03 + + Step Time + 559 559.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.35633e+01 8.01612e+01 6.44443e+01 4.92761e+01 -6.93908e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66426e+03 -2.24870e+02 -2.50315e+03 1.17825e+02 -6.01395e+03 + Pressure (bar) + -4.85632e+03 + + Step Time + 560 560.00000 + + Step Time + 561 561.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.27266e+01 7.96193e+01 6.44924e+01 4.93011e+01 -6.93657e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66389e+03 -2.24674e+02 -2.50473e+03 1.17677e+02 -6.01641e+03 + Pressure (bar) + -4.94994e+03 + + Step Time + 562 562.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.44191e+01 8.04730e+01 6.43837e+01 4.92011e+01 -6.93929e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66428e+03 -2.23755e+02 -2.50780e+03 1.17473e+02 -6.01682e+03 + Pressure (bar) + -4.84875e+03 + + Step Time + 563 563.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.34738e+01 7.97435e+01 6.44553e+01 4.92399e+01 -6.93568e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66375e+03 -2.23510e+02 -2.50990e+03 1.17274e+02 -6.01990e+03 + Pressure (bar) + -4.98276e+03 + + Step Time + 564 564.00000 + + Step Time + 565 565.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.29161e+01 7.99768e+01 6.43943e+01 4.91936e+01 -6.93776e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66405e+03 -2.23296e+02 -2.51018e+03 1.17270e+02 -6.02071e+03 + Pressure (bar) + -4.89977e+03 + + Step Time + 566 566.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.41351e+01 7.98457e+01 6.44408e+01 4.92127e+01 -6.93513e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66366e+03 -2.22950e+02 -2.51241e+03 1.17078e+02 -6.02124e+03 + Pressure (bar) + -5.00364e+03 + + Step Time + 567 567.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.33669e+01 8.01795e+01 6.43587e+01 4.91535e+01 -6.93814e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66410e+03 -2.22754e+02 -2.51234e+03 1.17110e+02 -6.02196e+03 + Pressure (bar) + -4.88446e+03 + + Step Time + 568 568.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.53123e+01 8.00242e+01 6.44323e+01 4.91895e+01 -6.93439e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66355e+03 -2.22387e+02 -2.51499e+03 1.16879e+02 -6.02202e+03 + Pressure (bar) + -5.03408e+03 + + Step Time + 569 569.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.43271e+01 8.05161e+01 6.43202e+01 4.91119e+01 -6.93874e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66418e+03 -2.22218e+02 -2.51441e+03 1.16964e+02 -6.02250e+03 + Pressure (bar) + -4.86237e+03 + + Step Time + 570 570.00000 + + Step Time + 571 571.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.31563e+01 7.98825e+01 6.43715e+01 4.91392e+01 -6.93606e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66379e+03 -2.22022e+02 -2.51603e+03 1.16809e+02 -6.02542e+03 + Pressure (bar) + -4.96108e+03 + + Step Time + 572 572.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.53487e+01 8.08703e+01 6.42529e+01 4.90308e+01 -6.93894e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66420e+03 -2.21000e+02 -2.51941e+03 1.16596e+02 -6.02545e+03 + Pressure (bar) + -4.85482e+03 + + Step Time + 573 573.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.39797e+01 8.00208e+01 6.43291e+01 4.90729e+01 -6.93510e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66363e+03 -2.20754e+02 -2.52158e+03 1.16385e+02 -6.02912e+03 + Pressure (bar) + -4.99659e+03 + + Step Time + 574 574.00000 + + Step Time + 575 575.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.34540e+01 8.02819e+01 6.42643e+01 4.90244e+01 -6.93731e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66396e+03 -2.20535e+02 -2.52182e+03 1.16389e+02 -6.02984e+03 + Pressure (bar) + -4.90803e+03 + + Step Time + 576 576.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.47140e+01 8.01331e+01 6.43149e+01 4.90467e+01 -6.93451e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66354e+03 -2.20196e+02 -2.52406e+03 1.16195e+02 -6.03033e+03 + Pressure (bar) + -5.01872e+03 + + Step Time + 577 577.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.40053e+01 8.05088e+01 6.42280e+01 4.89847e+01 -6.93772e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66401e+03 -2.20001e+02 -2.52392e+03 1.16242e+02 -6.03090e+03 + Pressure (bar) + -4.89169e+03 + + Step Time + 578 578.00000 + + Step Time + 579 579.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.34523e+01 8.01037e+01 6.42646e+01 4.90030e+01 -6.93573e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66371e+03 -2.19821e+02 -2.52526e+03 1.16116e+02 -6.03279e+03 + Pressure (bar) + -4.96635e+03 + + Step Time + 580 580.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.46370e+01 8.07697e+01 6.41576e+01 4.89002e+01 -6.93775e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66400e+03 -2.18697e+02 -2.52929e+03 1.15853e+02 -6.03460e+03 + Pressure (bar) + -4.88866e+03 + + Step Time + 581 581.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.40811e+01 8.02326e+01 6.42123e+01 4.89290e+01 -6.93489e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66358e+03 -2.18470e+02 -2.53107e+03 1.15683e+02 -6.03692e+03 + Pressure (bar) + -4.99520e+03 + + Step Time + 582 582.00000 + + Step Time + 583 583.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.36641e+01 8.04247e+01 6.41609e+01 4.88890e+01 -6.93651e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66381e+03 -2.18244e+02 -2.53151e+03 1.15669e+02 -6.03769e+03 + Pressure (bar) + -4.92919e+03 + + Step Time + 584 584.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.45699e+01 8.03134e+01 6.41941e+01 4.89009e+01 -6.93441e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66350e+03 -2.17918e+02 -2.53348e+03 1.15501e+02 -6.03835e+03 + Pressure (bar) + -5.01157e+03 + + Step Time + 585 585.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.39777e+01 8.05831e+01 6.41264e+01 4.88510e+01 -6.93677e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66384e+03 -2.17710e+02 -2.53362e+03 1.15521e+02 -6.03905e+03 + Pressure (bar) + -4.91755e+03 + + Step Time + 586 586.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.54198e+01 8.04453e+01 6.41807e+01 4.88760e+01 -6.93379e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66340e+03 -2.17365e+02 -2.53593e+03 1.15318e+02 -6.03939e+03 + Pressure (bar) + -5.03580e+03 + + Step Time + 587 587.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.46252e+01 8.08333e+01 6.40895e+01 4.88117e+01 -6.93722e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66390e+03 -2.17179e+02 -2.53566e+03 1.15383e+02 -6.03994e+03 + Pressure (bar) + -4.89988e+03 + + Step Time + 588 588.00000 + + Step Time + 589 589.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.39275e+01 8.03805e+01 6.41284e+01 4.88317e+01 -6.93509e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66359e+03 -2.16996e+02 -2.53706e+03 1.15249e+02 -6.04206e+03 + Pressure (bar) + -4.97894e+03 + + Step Time + 590 590.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.53376e+01 8.11081e+01 6.40219e+01 4.87329e+01 -6.93728e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66390e+03 -2.15964e+02 -2.54061e+03 1.15036e+02 -6.04317e+03 + Pressure (bar) + -4.89523e+03 + + Step Time + 591 591.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.45938e+01 8.05076e+01 6.40798e+01 4.87641e+01 -6.93424e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66345e+03 -2.15734e+02 -2.54246e+03 1.14855e+02 -6.04577e+03 + Pressure (bar) + -5.00824e+03 + + Step Time + 592 592.00000 + + Step Time + 593 593.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.41390e+01 8.07069e+01 6.40262e+01 4.87231e+01 -6.93597e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66370e+03 -2.15514e+02 -2.54282e+03 1.14853e+02 -6.04652e+03 + Pressure (bar) + -4.93807e+03 + + Step Time + 594 594.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.51453e+01 8.05972e+01 6.40620e+01 4.87370e+01 -6.93374e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66337e+03 -2.15186e+02 -2.54483e+03 1.14681e+02 -6.04710e+03 + Pressure (bar) + -5.02571e+03 + + Step Time + 595 595.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.45060e+01 8.08784e+01 6.39911e+01 4.86854e+01 -6.93626e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66374e+03 -2.14985e+02 -2.54489e+03 1.14713e+02 -6.04777e+03 + Pressure (bar) + -4.92539e+03 + + Step Time + 596 596.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.61204e+01 8.07492e+01 6.40491e+01 4.87132e+01 -6.93309e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66327e+03 -2.14636e+02 -2.54726e+03 1.14503e+02 -6.04796e+03 + Pressure (bar) + -5.05133e+03 + + Step Time + 597 597.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.52747e+01 8.11570e+01 6.39536e+01 4.86463e+01 -6.93674e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66380e+03 -2.14458e+02 -2.54688e+03 1.14585e+02 -6.04846e+03 + Pressure (bar) + -4.90653e+03 + + Step Time + 598 598.00000 + + Step Time + 599 599.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.43784e+01 8.06454e+01 6.39946e+01 4.86680e+01 -6.93448e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66347e+03 -2.14274e+02 -2.54832e+03 1.14444e+02 -6.05087e+03 + Pressure (bar) + -4.98999e+03 + + Step Time + 600 600.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.60915e+01 8.14540e+01 6.38857e+01 4.85694e+01 -6.93684e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66380e+03 -2.13272e+02 -2.55165e+03 1.14260e+02 -6.05139e+03 + Pressure (bar) + -4.90037e+03 + + Step Time + 601 601.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.50972e+01 8.07765e+01 6.39470e+01 4.86032e+01 -6.93360e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66332e+03 -2.13041e+02 -2.55356e+03 1.14069e+02 -6.05437e+03 + Pressure (bar) + -5.01973e+03 + + Step Time + 602 602.00000 + + Step Time + 603 603.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.46181e+01 8.09866e+01 6.38911e+01 4.85610e+01 -6.93545e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66359e+03 -2.12826e+02 -2.55387e+03 1.14077e+02 -6.05509e+03 + Pressure (bar) + -4.94499e+03 + + Step Time + 604 604.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.57213e+01 8.08774e+01 6.39295e+01 4.85770e+01 -6.93308e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66324e+03 -2.12498e+02 -2.55591e+03 1.13900e+02 -6.05558e+03 + Pressure (bar) + -5.03797e+03 + + Step Time + 605 605.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.50517e+01 8.11747e+01 6.38555e+01 4.85236e+01 -6.93576e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66363e+03 -2.12302e+02 -2.55589e+03 1.13946e+02 -6.05621e+03 + Pressure (bar) + -4.93118e+03 + + Step Time + 606 606.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.68383e+01 8.10534e+01 6.39175e+01 4.85544e+01 -6.93240e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66313e+03 -2.11952e+02 -2.55832e+03 1.13726e+02 -6.05625e+03 + Pressure (bar) + -5.06493e+03 + + Step Time + 607 607.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.59697e+01 8.14878e+01 6.38175e+01 4.84848e+01 -6.93628e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66370e+03 -2.11781e+02 -2.55783e+03 1.13827e+02 -6.05666e+03 + Pressure (bar) + -4.91127e+03 + + Step Time + 608 608.00000 + + Step Time + 609 609.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.48155e+01 8.09049e+01 6.38607e+01 4.85083e+01 -6.93388e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66335e+03 -2.11596e+02 -2.55931e+03 1.13677e+02 -6.05942e+03 + Pressure (bar) + -4.99937e+03 + + Step Time + 610 610.00000 + + Step Time + 611 611.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.49529e+01 8.11782e+01 6.38026e+01 4.84571e+01 -6.93514e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66352e+03 -2.11100e+02 -2.56092e+03 1.13594e+02 -6.06049e+03 + Pressure (bar) + -4.94817e+03 + + Step Time + 612 612.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.51806e+01 8.09770e+01 6.38304e+01 4.84692e+01 -6.93339e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66327e+03 -2.10873e+02 -2.56237e+03 1.13464e+02 -6.06152e+03 + Pressure (bar) + -5.01511e+03 + + Step Time + 613 613.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.53066e+01 8.13329e+01 6.37667e+01 4.84187e+01 -6.93531e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66354e+03 -2.10537e+02 -2.56312e+03 1.13450e+02 -6.06187e+03 + Pressure (bar) + -4.93912e+03 + + Step Time + 614 614.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.57741e+01 8.10699e+01 6.38101e+01 4.84400e+01 -6.93282e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66317e+03 -2.10273e+02 -2.56495e+03 1.13281e+02 -6.06295e+03 + Pressure (bar) + -5.03538e+03 + + Step Time + 615 615.00000 + + Step Time + 616 616.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.48470e+01 8.11135e+01 6.37683e+01 4.84094e+01 -6.93423e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66338e+03 -2.10142e+02 -2.56504e+03 1.13299e+02 -6.06406e+03 + Pressure (bar) + -4.97706e+03 + + Step Time + 617 617.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.63907e+01 8.11952e+01 6.37791e+01 4.84003e+01 -6.93233e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66309e+03 -2.09535e+02 -2.56806e+03 1.13066e+02 -6.06479e+03 + Pressure (bar) + -5.05218e+03 + + Step Time + 618 618.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.50324e+01 8.12472e+01 6.37223e+01 4.83598e+01 -6.93437e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66339e+03 -2.09400e+02 -2.56797e+03 1.13108e+02 -6.06623e+03 + Pressure (bar) + -4.96784e+03 + + Step Time + 619 619.00000 + + Step Time + 620 620.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.53997e+01 8.11444e+01 6.37385e+01 4.83641e+01 -6.93306e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66320e+03 -2.09155e+02 -2.56936e+03 1.12990e+02 -6.06701e+03 + Pressure (bar) + -5.01806e+03 + + Step Time + 621 621.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.52225e+01 8.13536e+01 6.36898e+01 4.83250e+01 -6.93447e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66340e+03 -2.08878e+02 -2.57003e+03 1.12974e+02 -6.06768e+03 + Pressure (bar) + -4.96149e+03 + + Step Time + 622 622.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.58341e+01 8.12190e+01 6.37174e+01 4.83359e+01 -6.93261e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66312e+03 -2.08602e+02 -2.57170e+03 1.12827e+02 -6.06843e+03 + Pressure (bar) + -5.03365e+03 + + Step Time + 623 623.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.55597e+01 8.15049e+01 6.36559e+01 4.82895e+01 -6.93468e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66343e+03 -2.08364e+02 -2.57202e+03 1.12850e+02 -6.06888e+03 + Pressure (bar) + -4.95125e+03 + + Step Time + 624 624.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.65894e+01 8.13384e+01 6.37006e+01 4.83111e+01 -6.93203e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66303e+03 -2.08060e+02 -2.57404e+03 1.12664e+02 -6.06946e+03 + Pressure (bar) + -5.05470e+03 + + Step Time + 625 625.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.62284e+01 8.17449e+01 6.36202e+01 4.82531e+01 -6.93505e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66347e+03 -2.07853e+02 -2.57394e+03 1.12735e+02 -6.06962e+03 + Pressure (bar) + -4.93586e+03 + + Step Time + 626 626.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.79865e+01 8.15604e+01 6.36906e+01 4.82909e+01 -6.93128e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66292e+03 -2.07519e+02 -2.57644e+03 1.12496e+02 -6.06978e+03 + Pressure (bar) + -5.08523e+03 + + Step Time + 627 627.00000 + + Step Time + 628 628.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.52778e+01 8.13510e+01 6.36317e+01 4.82504e+01 -6.93346e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66324e+03 -2.07437e+02 -2.57610e+03 1.12556e+02 -6.07264e+03 + Pressure (bar) + -4.99170e+03 + + Step Time + 629 629.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.96649e+01 8.19336e+01 6.36148e+01 4.81999e+01 -6.93042e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66277e+03 -2.05875e+02 -2.58324e+03 1.12044e+02 -6.07336e+03 + Pressure (bar) + -5.11750e+03 + + Step Time + 630 630.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.56257e+01 8.15896e+01 6.35344e+01 4.81454e+01 -6.93352e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66323e+03 -2.05795e+02 -2.58259e+03 1.12143e+02 -6.07751e+03 + Pressure (bar) + -4.98166e+03 + + Step Time + 631 631.00000 + + Step Time + 632 632.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.68515e+01 8.15748e+01 6.35583e+01 4.81520e+01 -6.93156e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66293e+03 -2.05421e+02 -2.58466e+03 1.11966e+02 -6.07784e+03 + Pressure (bar) + -5.05719e+03 + + Step Time + 633 633.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.59117e+01 8.17351e+01 6.34983e+01 4.81082e+01 -6.93374e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66325e+03 -2.05253e+02 -2.58466e+03 1.12017e+02 -6.07882e+03 + Pressure (bar) + -4.96865e+03 + + Step Time + 634 634.00000 + + Step Time + 635 635.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.58651e+01 8.15332e+01 6.35181e+01 4.81170e+01 -6.93236e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66304e+03 -2.05068e+02 -2.58582e+03 1.11908e+02 -6.07992e+03 + Pressure (bar) + -5.02091e+03 + + Step Time + 636 636.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.62434e+01 8.18831e+01 6.34558e+01 4.80631e+01 -6.93380e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66325e+03 -2.04555e+02 -2.58741e+03 1.11847e+02 -6.08066e+03 + Pressure (bar) + -4.96330e+03 + + Step Time + 637 637.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.63146e+01 8.16188e+01 6.34867e+01 4.80785e+01 -6.93182e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66296e+03 -2.04332e+02 -2.58891e+03 1.11702e+02 -6.08193e+03 + Pressure (bar) + -5.03833e+03 + + Step Time + 638 638.00000 + + Step Time + 639 639.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.58017e+01 8.16994e+01 6.34515e+01 4.80511e+01 -6.93292e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66312e+03 -2.04165e+02 -2.58923e+03 1.11708e+02 -6.08273e+03 + Pressure (bar) + -4.99294e+03 + + Step Time + 640 640.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.67353e+01 8.17034e+01 6.34617e+01 4.80483e+01 -6.93144e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66289e+03 -2.03763e+02 -2.59129e+03 1.11544e+02 -6.08338e+03 + Pressure (bar) + -5.05066e+03 + + Step Time + 641 641.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.59724e+01 8.18081e+01 6.34154e+01 4.80135e+01 -6.93303e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66312e+03 -2.03597e+02 -2.59144e+03 1.11574e+02 -6.08432e+03 + Pressure (bar) + -4.98536e+03 + + Step Time + 642 642.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.74138e+01 8.18237e+01 6.34407e+01 4.80215e+01 -6.93095e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66281e+03 -2.03213e+02 -2.59361e+03 1.11389e+02 -6.08448e+03 + Pressure (bar) + -5.06784e+03 + + Step Time + 643 643.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.63150e+01 8.19667e+01 6.33790e+01 4.79765e+01 -6.93327e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66315e+03 -2.03052e+02 -2.59352e+03 1.11453e+02 -6.08557e+03 + Pressure (bar) + -4.97392e+03 + + Step Time + 644 644.00000 + + Step Time + 645 645.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.62418e+01 8.17487e+01 6.33997e+01 4.79861e+01 -6.93180e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66294e+03 -2.02865e+02 -2.59472e+03 1.11338e+02 -6.08674e+03 + Pressure (bar) + -5.02896e+03 + + Step Time + 646 646.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.66863e+01 8.21198e+01 6.33380e+01 4.79335e+01 -6.93334e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66316e+03 -2.02387e+02 -2.59612e+03 1.11297e+02 -6.08722e+03 + Pressure (bar) + -4.96779e+03 + + Step Time + 647 647.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.67369e+01 8.18368e+01 6.33702e+01 4.79503e+01 -6.93125e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66285e+03 -2.02161e+02 -2.59767e+03 1.11143e+02 -6.08857e+03 + Pressure (bar) + -5.04696e+03 + + Step Time + 648 648.00000 + + Step Time + 649 649.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.61431e+01 8.19088e+01 6.33343e+01 4.79224e+01 -6.93242e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66302e+03 -2.02001e+02 -2.59793e+03 1.11158e+02 -6.08942e+03 + Pressure (bar) + -4.99886e+03 + + Step Time + 650 650.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.72132e+01 8.19302e+01 6.33450e+01 4.79202e+01 -6.93085e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66278e+03 -2.01587e+02 -2.60007e+03 1.10987e+02 -6.08997e+03 + Pressure (bar) + -5.06059e+03 + + Step Time + 651 651.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.63337e+01 8.20226e+01 6.32975e+01 4.78846e+01 -6.93254e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66303e+03 -2.01427e+02 -2.60016e+03 1.11027e+02 -6.09098e+03 + Pressure (bar) + -4.99090e+03 + + Step Time + 652 652.00000 + + Step Time + 653 653.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.64733e+01 8.19048e+01 6.33095e+01 4.78885e+01 -6.93144e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66286e+03 -2.01233e+02 -2.60127e+03 1.10928e+02 -6.09179e+03 + Pressure (bar) + -5.03258e+03 + + Step Time + 654 654.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.65407e+01 8.21267e+01 6.32621e+01 4.78477e+01 -6.93257e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66302e+03 -2.00849e+02 -2.60242e+03 1.10892e+02 -6.09256e+03 + Pressure (bar) + -4.98681e+03 + + Step Time + 655 655.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.68379e+01 8.19750e+01 6.32822e+01 4.78564e+01 -6.93101e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66279e+03 -2.00620e+02 -2.60382e+03 1.10762e+02 -6.09345e+03 + Pressure (bar) + -5.04621e+03 + + Step Time + 656 656.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.68793e+01 8.22670e+01 6.32287e+01 4.78135e+01 -6.93272e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66304e+03 -2.00331e+02 -2.60442e+03 1.10778e+02 -6.09375e+03 + Pressure (bar) + -4.97852e+03 + + Step Time + 657 657.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.74587e+01 8.20778e+01 6.32615e+01 4.78303e+01 -6.93049e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66271e+03 -2.00069e+02 -2.60616e+03 1.10609e+02 -6.09463e+03 + Pressure (bar) + -5.06450e+03 + + Step Time + 658 658.00000 + + Step Time + 659 659.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.64410e+01 8.20701e+01 6.32261e+01 4.78036e+01 -6.93174e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66289e+03 -1.99951e+02 -2.60622e+03 1.10639e+02 -6.09582e+03 + Pressure (bar) + -5.01202e+03 + + Step Time + 660 660.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.81471e+01 8.22282e+01 6.32209e+01 4.77842e+01 -6.93000e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66263e+03 -1.99218e+02 -2.60966e+03 1.10388e+02 -6.09667e+03 + Pressure (bar) + -5.08047e+03 + + Step Time + 661 661.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.66256e+01 8.21994e+01 6.31735e+01 4.77492e+01 -6.93180e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66289e+03 -1.99096e+02 -2.60957e+03 1.10443e+02 -6.09829e+03 + Pressure (bar) + -5.00470e+03 + + Step Time + 662 662.00000 + + Step Time + 663 663.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.70826e+01 8.21433e+01 6.31825e+01 4.77498e+01 -6.93063e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66271e+03 -1.98828e+02 -2.61099e+03 1.10324e+02 -6.09898e+03 + Pressure (bar) + -5.04952e+03 + + Step Time + 664 664.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.67951e+01 8.22930e+01 6.31423e+01 4.77173e+01 -6.93187e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66289e+03 -1.98602e+02 -2.61148e+03 1.10334e+02 -6.09963e+03 + Pressure (bar) + -4.99877e+03 + + Step Time + 665 665.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.75461e+01 8.22273e+01 6.31606e+01 4.77239e+01 -6.93021e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66265e+03 -1.98313e+02 -2.61314e+03 1.10186e+02 -6.10019e+03 + Pressure (bar) + -5.06329e+03 + + Step Time + 666 666.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.71083e+01 8.24293e+01 6.31099e+01 4.76845e+01 -6.93203e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66291e+03 -1.98106e+02 -2.61337e+03 1.10230e+02 -6.10076e+03 + Pressure (bar) + -4.98996e+03 + + Step Time + 667 667.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.83556e+01 8.23650e+01 6.31422e+01 4.77006e+01 -6.92969e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66256e+03 -1.97798e+02 -2.61533e+03 1.10044e+02 -6.10101e+03 + Pressure (bar) + -5.08307e+03 + + Step Time + 668 668.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.77441e+01 8.26487e+01 6.30764e+01 4.76510e+01 -6.93234e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66295e+03 -1.97611e+02 -2.61521e+03 1.10135e+02 -6.10145e+03 + Pressure (bar) + -4.97702e+03 + + Step Time + 669 669.00000 + + Step Time + 670 670.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.69730e+01 8.22628e+01 6.30994e+01 4.76641e+01 -6.93068e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66270e+03 -1.97449e+02 -2.61639e+03 1.10009e+02 -6.10347e+03 + Pressure (bar) + -5.03783e+03 + + Step Time + 671 671.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.83829e+01 8.28794e+01 6.30105e+01 4.75825e+01 -6.93231e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66293e+03 -1.96499e+02 -2.61957e+03 1.09887e+02 -6.10419e+03 + Pressure (bar) + -4.97303e+03 + + Step Time + 672 672.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.75982e+01 8.23907e+01 6.30454e+01 4.76035e+01 -6.92994e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66258e+03 -1.96296e+02 -2.62113e+03 1.09714e+02 -6.10659e+03 + Pressure (bar) + -5.06028e+03 + + Step Time + 673 673.00000 + + Step Time + 674 674.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.71884e+01 8.25229e+01 6.30054e+01 4.75714e+01 -6.93127e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66277e+03 -1.96093e+02 -2.62149e+03 1.09736e+02 -6.10727e+03 + Pressure (bar) + -5.00548e+03 + + Step Time + 675 675.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.81364e+01 8.24880e+01 6.30235e+01 4.75781e+01 -6.92951e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66251e+03 -1.95785e+02 -2.62326e+03 1.09579e+02 -6.10768e+03 + Pressure (bar) + -5.07443e+03 + + Step Time + 676 676.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.75311e+01 8.26675e+01 6.29725e+01 4.75385e+01 -6.93145e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66280e+03 -1.95595e+02 -2.62338e+03 1.09637e+02 -6.10835e+03 + Pressure (bar) + -4.99573e+03 + + Step Time + 677 677.00000 + + Step Time + 678 678.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.72759e+01 8.24498e+01 6.29870e+01 4.75459e+01 -6.93021e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66261e+03 -1.95436e+02 -2.62440e+03 1.09535e+02 -6.10959e+03 + Pressure (bar) + -5.04187e+03 + + Step Time + 679 679.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.78987e+01 8.28221e+01 6.29192e+01 4.74836e+01 -6.93140e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66278e+03 -1.94703e+02 -2.62687e+03 1.09440e+02 -6.11072e+03 + Pressure (bar) + -4.99302e+03 + + Step Time + 680 680.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.77289e+01 8.25486e+01 6.29419e+01 4.74963e+01 -6.92964e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66251e+03 -1.94505e+02 -2.62822e+03 1.09302e+02 -6.11215e+03 + Pressure (bar) + -5.05918e+03 + + Step Time + 681 681.00000 + + Step Time + 682 682.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.73510e+01 8.26311e+01 6.29107e+01 4.74706e+01 -6.93060e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66265e+03 -1.94318e+02 -2.62863e+03 1.09311e+02 -6.11286e+03 + Pressure (bar) + -5.01875e+03 + + Step Time + 683 683.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.81147e+01 8.26259e+01 6.29175e+01 4.74694e+01 -6.92928e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66245e+03 -1.93987e+02 -2.63036e+03 1.09171e+02 -6.11343e+03 + Pressure (bar) + -5.06996e+03 + + Step Time + 684 684.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.75375e+01 8.27318e+01 6.28781e+01 4.74379e+01 -6.93069e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66266e+03 -1.93806e+02 -2.63060e+03 1.09206e+02 -6.11421e+03 + Pressure (bar) + -5.01207e+03 + + Step Time + 685 685.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.87555e+01 8.27422e+01 6.28959e+01 4.74446e+01 -6.92884e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66238e+03 -1.93473e+02 -2.63250e+03 1.09039e+02 -6.11441e+03 + Pressure (bar) + -5.08525e+03 + + Step Time + 686 686.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.79087e+01 8.28833e+01 6.28449e+01 4.74047e+01 -6.93089e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66269e+03 -1.93299e+02 -2.63251e+03 1.09109e+02 -6.11527e+03 + Pressure (bar) + -5.00182e+03 + + Step Time + 687 687.00000 + + Step Time + 688 688.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.76840e+01 8.26647e+01 6.28594e+01 4.74125e+01 -6.92958e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66249e+03 -1.93133e+02 -2.63359e+03 1.09001e+02 -6.11652e+03 + Pressure (bar) + -5.05056e+03 + + Step Time + 689 689.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.82940e+01 8.30339e+01 6.28005e+01 4.73596e+01 -6.93091e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66268e+03 -1.92569e+02 -2.63534e+03 1.08956e+02 -6.11707e+03 + Pressure (bar) + -4.99745e+03 + + Step Time + 690 690.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.81632e+01 8.27585e+01 6.28234e+01 4.73731e+01 -6.92905e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66240e+03 -1.92366e+02 -2.63675e+03 1.08810e+02 -6.11852e+03 + Pressure (bar) + -5.06733e+03 + + Step Time + 691 691.00000 + + Step Time + 692 692.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.76747e+01 8.28238e+01 6.27927e+01 4.73478e+01 -6.93008e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66255e+03 -1.92196e+02 -2.63707e+03 1.08829e+02 -6.11928e+03 + Pressure (bar) + -5.02454e+03 + + Step Time + 693 693.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.86147e+01 8.28480e+01 6.27982e+01 4.73457e+01 -6.92867e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66234e+03 -1.91835e+02 -2.63893e+03 1.08679e+02 -6.11975e+03 + Pressure (bar) + -5.07916e+03 + + Step Time + 694 694.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.78747e+01 8.29286e+01 6.27590e+01 4.73141e+01 -6.93017e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66256e+03 -1.91666e+02 -2.63909e+03 1.08723e+02 -6.12065e+03 + Pressure (bar) + -5.01752e+03 + + Step Time + 695 695.00000 + + Step Time + 696 696.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.79311e+01 8.28166e+01 6.27664e+01 4.73168e+01 -6.92920e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66241e+03 -1.91492e+02 -2.64010e+03 1.08632e+02 -6.12147e+03 + Pressure (bar) + -5.05423e+03 + + Step Time + 697 697.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.80894e+01 8.30286e+01 6.27226e+01 4.72773e+01 -6.93017e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66255e+03 -1.91069e+02 -2.64141e+03 1.08600e+02 -6.12224e+03 + Pressure (bar) + -5.01381e+03 + + Step Time + 698 698.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.82857e+01 8.28898e+01 6.27357e+01 4.72838e+01 -6.92878e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66234e+03 -1.90860e+02 -2.64269e+03 1.08478e+02 -6.12315e+03 + Pressure (bar) + -5.06660e+03 + + Step Time + 699 699.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.84325e+01 8.31609e+01 6.26905e+01 4.72450e+01 -6.93028e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66256e+03 -1.90559e+02 -2.64335e+03 1.08502e+02 -6.12337e+03 + Pressure (bar) + -5.00689e+03 + + Step Time + 700 700.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.88869e+01 8.29948e+01 6.27127e+01 4.72580e+01 -6.92830e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66227e+03 -1.90319e+02 -2.64495e+03 1.08342e+02 -6.12427e+03 + Pressure (bar) + -5.08306e+03 + + Step Time + 701 701.00000 + + Step Time + 702 702.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.79443e+01 8.29720e+01 6.26837e+01 4.72346e+01 -6.92941e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66243e+03 -1.90197e+02 -2.64505e+03 1.08375e+02 -6.12539e+03 + Pressure (bar) + -5.03636e+03 + + Step Time + 703 703.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.95535e+01 8.31407e+01 6.26737e+01 4.72168e+01 -6.92786e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66219e+03 -1.89542e+02 -2.64811e+03 1.08159e+02 -6.12603e+03 + Pressure (bar) + -5.09743e+03 + + Step Time + 704 704.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.81251e+01 8.30869e+01 6.26355e+01 4.71863e+01 -6.92945e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66242e+03 -1.89414e+02 -2.64807e+03 1.08219e+02 -6.12758e+03 + Pressure (bar) + -5.02993e+03 + + Step Time + 705 705.00000 + + Step Time + 706 706.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.85328e+01 8.30451e+01 6.26393e+01 4.71855e+01 -6.92840e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66227e+03 -1.89165e+02 -2.64938e+03 1.08109e+02 -6.12823e+03 + Pressure (bar) + -5.06972e+03 + + Step Time + 707 707.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.82946e+01 8.31730e+01 6.26057e+01 4.71565e+01 -6.92949e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66243e+03 -1.88937e+02 -2.64990e+03 1.08126e+02 -6.12883e+03 + Pressure (bar) + -5.02491e+03 + + Step Time + 708 708.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.89859e+01 8.31313e+01 6.26161e+01 4.71605e+01 -6.92802e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66220e+03 -1.88665e+02 -2.65145e+03 1.07988e+02 -6.12936e+03 + Pressure (bar) + -5.08238e+03 + + Step Time + 709 709.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.86048e+01 8.32990e+01 6.25751e+01 4.71260e+01 -6.92963e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66244e+03 -1.88457e+02 -2.65170e+03 1.08039e+02 -6.12989e+03 + Pressure (bar) + -5.01738e+03 + + Step Time + 710 710.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.97808e+01 8.32726e+01 6.25958e+01 4.71379e+01 -6.92754e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66213e+03 -1.88167e+02 -2.65353e+03 1.07863e+02 -6.13010e+03 + Pressure (bar) + -5.09982e+03 + + Step Time + 711 711.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.92304e+01 8.35037e+01 6.25440e+01 4.70950e+01 -6.92988e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66247e+03 -1.87975e+02 -2.65347e+03 1.07960e+02 -6.13052e+03 + Pressure (bar) + -5.00606e+03 + + Step Time + 712 712.00000 + + Step Time + 713 713.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.84417e+01 8.31520e+01 6.25587e+01 4.71049e+01 -6.92841e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66225e+03 -1.87825e+02 -2.65457e+03 1.07839e+02 -6.13248e+03 + Pressure (bar) + -5.05970e+03 + + Step Time + 714 714.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.98316e+01 8.37143e+01 6.24819e+01 4.70323e+01 -6.92984e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66245e+03 -1.86925e+02 -2.65753e+03 1.07754e+02 -6.13303e+03 + Pressure (bar) + -5.00308e+03 + + Step Time + 715 715.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.90496e+01 8.32800e+01 6.25048e+01 4.70488e+01 -6.92773e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66214e+03 -1.86737e+02 -2.65899e+03 1.07588e+02 -6.13532e+03 + Pressure (bar) + -5.08014e+03 + + Step Time + 716 716.00000 + + Step Time + 717 717.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.86493e+01 8.33800e+01 6.24725e+01 4.70207e+01 -6.92890e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66231e+03 -1.86539e+02 -2.65934e+03 1.07618e+02 -6.13598e+03 + Pressure (bar) + -5.03171e+03 + + Step Time + 718 718.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.95847e+01 8.33812e+01 6.24817e+01 4.70242e+01 -6.92734e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66207e+03 -1.86240e+02 -2.66103e+03 1.07470e+02 -6.13633e+03 + Pressure (bar) + -5.09301e+03 + + Step Time + 719 719.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.89768e+01 8.35111e+01 6.24415e+01 4.69899e+01 -6.92905e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66233e+03 -1.86052e+02 -2.66116e+03 1.07533e+02 -6.13702e+03 + Pressure (bar) + -5.02331e+03 + + Step Time + 720 720.00000 + + Step Time + 721 721.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.87387e+01 8.33250e+01 6.24497e+01 4.69950e+01 -6.92795e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66216e+03 -1.85900e+02 -2.66213e+03 1.07436e+02 -6.13818e+03 + Pressure (bar) + -5.06413e+03 + + Step Time + 722 722.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.93140e+01 8.36471e+01 6.23942e+01 4.69426e+01 -6.92902e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66231e+03 -1.85258e+02 -2.66423e+03 1.07380e+02 -6.13905e+03 + Pressure (bar) + -5.02046e+03 + + Step Time + 723 723.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.91727e+01 8.34199e+01 6.24077e+01 4.69518e+01 -6.92744e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66208e+03 -1.85069e+02 -2.66550e+03 1.07249e+02 -6.14037e+03 + Pressure (bar) + -5.07925e+03 + + Step Time + 724 724.00000 + + Step Time + 725 725.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.87869e+01 8.34752e+01 6.23826e+01 4.69296e+01 -6.92830e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66220e+03 -1.84892e+02 -2.66589e+03 1.07265e+02 -6.14107e+03 + Pressure (bar) + -5.04344e+03 + + Step Time + 726 726.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.95635e+01 8.35022e+01 6.23820e+01 4.69254e+01 -6.92711e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66202e+03 -1.84556e+02 -2.66758e+03 1.07132e+02 -6.14158e+03 + Pressure (bar) + -5.08951e+03 + + Step Time + 727 727.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.89626e+01 8.35663e+01 6.23509e+01 4.68981e+01 -6.92836e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66221e+03 -1.84381e+02 -2.66782e+03 1.07173e+02 -6.14238e+03 + Pressure (bar) + -5.03756e+03 + + Step Time + 728 728.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.02073e+01 8.36247e+01 6.23585e+01 4.69010e+01 -6.92670e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66196e+03 -1.84049e+02 -2.66967e+03 1.07014e+02 -6.14250e+03 + Pressure (bar) + -5.10370e+03 + + Step Time + 729 729.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.93079e+01 8.37025e+01 6.23192e+01 4.68667e+01 -6.92852e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66222e+03 -1.83877e+02 -2.66969e+03 1.07090e+02 -6.14344e+03 + Pressure (bar) + -5.02892e+03 + + Step Time + 730 730.00000 + + Step Time + 731 731.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.91376e+01 8.35254e+01 6.23267e+01 4.68717e+01 -6.92736e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66205e+03 -1.83714e+02 -2.67073e+03 1.06987e+02 -6.14457e+03 + Pressure (bar) + -5.07224e+03 + + Step Time + 732 732.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.96595e+01 8.38353e+01 6.22803e+01 4.68279e+01 -6.92854e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66222e+03 -1.83232e+02 -2.67215e+03 1.06973e+02 -6.14496e+03 + Pressure (bar) + -5.02438e+03 + + Step Time + 733 733.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.96087e+01 8.36191e+01 6.22932e+01 4.68376e+01 -6.92688e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66197e+03 -1.83036e+02 -2.67349e+03 1.06834e+02 -6.14623e+03 + Pressure (bar) + -5.08710e+03 + + Step Time + 734 734.00000 + + Step Time + 735 735.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.90857e+01 8.36501e+01 6.22691e+01 4.68159e+01 -6.92780e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66210e+03 -1.82876e+02 -2.67378e+03 1.06859e+02 -6.14701e+03 + Pressure (bar) + -5.04859e+03 + + Step Time + 736 736.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.00731e+01 8.37160e+01 6.22658e+01 4.68098e+01 -6.92654e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66191e+03 -1.82492e+02 -2.67569e+03 1.06714e+02 -6.14744e+03 + Pressure (bar) + -5.09805e+03 + + Step Time + 737 737.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.92673e+01 8.37441e+01 6.22356e+01 4.67828e+01 -6.92786e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66211e+03 -1.82331e+02 -2.67584e+03 1.06764e+02 -6.14841e+03 + Pressure (bar) + -5.04246e+03 + + Step Time + 738 738.00000 + + Step Time + 739 739.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.93806e+01 8.36665e+01 6.22374e+01 4.67832e+01 -6.92699e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66198e+03 -1.82152e+02 -2.67684e+03 1.06677e+02 -6.14915e+03 + Pressure (bar) + -5.07546e+03 + + Step Time + 740 740.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.94557e+01 8.38300e+01 6.22037e+01 4.67514e+01 -6.92787e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66210e+03 -1.81804e+02 -2.67785e+03 1.06670e+02 -6.14977e+03 + Pressure (bar) + -5.03910e+03 + + Step Time + 741 741.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.97323e+01 8.37398e+01 6.22091e+01 4.67548e+01 -6.92662e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66192e+03 -1.81593e+02 -2.67910e+03 1.06555e+02 -6.15054e+03 + Pressure (bar) + -5.08654e+03 + + Step Time + 742 742.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.97641e+01 8.39465e+01 6.21742e+01 4.67222e+01 -6.92796e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66211e+03 -1.81321e+02 -2.67965e+03 1.06590e+02 -6.15082e+03 + Pressure (bar) + -5.03294e+03 + + Step Time + 743 743.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.03386e+01 8.38511e+01 6.21857e+01 4.67309e+01 -6.92620e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66185e+03 -1.81084e+02 -2.68119e+03 1.06438e+02 -6.15150e+03 + Pressure (bar) + -5.10151e+03 + + Step Time + 744 744.00000 + + Step Time + 745 745.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.93476e+01 8.37893e+01 6.21635e+01 4.67109e+01 -6.92717e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66199e+03 -1.80968e+02 -2.68128e+03 1.06476e+02 -6.15268e+03 + Pressure (bar) + -5.05937e+03 + + Step Time + 746 746.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.10767e+01 8.40238e+01 6.21348e+01 4.66807e+01 -6.92573e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66177e+03 -1.80129e+02 -2.68499e+03 1.06242e+02 -6.15365e+03 + Pressure (bar) + -5.11594e+03 + + Step Time + 747 747.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.95275e+01 8.39030e+01 6.21065e+01 4.66549e+01 -6.92713e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66197e+03 -1.80007e+02 -2.68495e+03 1.06304e+02 -6.15536e+03 + Pressure (bar) + -5.05480e+03 + + Step Time + 748 748.00000 + + Step Time + 749 749.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.00390e+01 8.39090e+01 6.21022e+01 4.66499e+01 -6.92619e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66183e+03 -1.79721e+02 -2.68637e+03 1.06195e+02 -6.15596e+03 + Pressure (bar) + -5.09056e+03 + + Step Time + 750 750.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.96706e+01 8.39782e+01 6.20774e+01 4.66263e+01 -6.92716e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66197e+03 -1.79525e+02 -2.68677e+03 1.06223e+02 -6.15661e+03 + Pressure (bar) + -5.05013e+03 + + Step Time + 751 751.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.05151e+01 8.40044e+01 6.20779e+01 4.66258e+01 -6.92584e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66177e+03 -1.79229e+02 -2.68837e+03 1.06089e+02 -6.15698e+03 + Pressure (bar) + -5.10188e+03 + + Step Time + 752 752.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.99357e+01 8.40866e+01 6.20480e+01 4.65972e+01 -6.92727e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66198e+03 -1.79040e+02 -2.68857e+03 1.06147e+02 -6.15770e+03 + Pressure (bar) + -5.04336e+03 + + Step Time + 753 753.00000 + + Step Time + 754 754.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.97973e+01 8.39517e+01 6.20504e+01 4.65995e+01 -6.92634e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66184e+03 -1.78891e+02 -2.68947e+03 1.06059e+02 -6.15867e+03 + Pressure (bar) + -5.07758e+03 + + Step Time + 755 755.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.02059e+01 8.41970e+01 6.20067e+01 4.65565e+01 -6.92723e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66197e+03 -1.78333e+02 -2.69126e+03 1.06025e+02 -6.15950e+03 + Pressure (bar) + -5.04090e+03 + + Step Time + 756 756.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.01830e+01 8.40387e+01 6.20118e+01 4.65618e+01 -6.92591e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66177e+03 -1.78150e+02 -2.69243e+03 1.05906e+02 -6.16058e+03 + Pressure (bar) + -5.09039e+03 + + Step Time + 757 757.00000 + + Step Time + 758 758.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.98153e+01 8.40695e+01 6.19926e+01 4.65431e+01 -6.92662e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66187e+03 -1.77981e+02 -2.69281e+03 1.05923e+02 -6.16125e+03 + Pressure (bar) + -5.06024e+03 + + Step Time + 759 759.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.05434e+01 8.41193e+01 6.19843e+01 4.65349e+01 -6.92561e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66172e+03 -1.77623e+02 -2.69454e+03 1.05798e+02 -6.16183e+03 + Pressure (bar) + -5.09925e+03 + + Step Time + 760 760.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.99583e+01 8.41468e+01 6.19613e+01 4.65123e+01 -6.92664e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66187e+03 -1.77454e+02 -2.69479e+03 1.05837e+02 -6.16263e+03 + Pressure (bar) + -5.05566e+03 + + Step Time + 761 761.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.11212e+01 8.42349e+01 6.19589e+01 4.65102e+01 -6.92525e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66166e+03 -1.77108e+02 -2.69662e+03 1.05690e+02 -6.16279e+03 + Pressure (bar) + -5.11127e+03 + + Step Time + 762 762.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.02275e+01 8.42583e+01 6.19306e+01 4.64820e+01 -6.92676e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66188e+03 -1.76938e+02 -2.69670e+03 1.05759e+02 -6.16379e+03 + Pressure (bar) + -5.04856e+03 + + Step Time + 763 763.00000 + + Step Time + 764 764.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.01947e+01 8.41421e+01 6.19317e+01 4.64840e+01 -6.92578e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66173e+03 -1.76773e+02 -2.69769e+03 1.05666e+02 -6.16470e+03 + Pressure (bar) + -5.08506e+03 + + Step Time + 765 765.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.05007e+01 8.43637e+01 6.18974e+01 4.64492e+01 -6.92677e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66188e+03 -1.76368e+02 -2.69884e+03 1.05667e+02 -6.16514e+03 + Pressure (bar) + -5.04480e+03 + + Step Time + 766 766.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.06182e+01 8.42290e+01 6.19014e+01 4.64545e+01 -6.92538e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66167e+03 -1.76172e+02 -2.70010e+03 1.05541e+02 -6.16612e+03 + Pressure (bar) + -5.09760e+03 + + Step Time + 767 767.00000 + + Step Time + 768 768.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.01000e+01 8.42313e+01 6.18836e+01 4.64367e+01 -6.92614e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66178e+03 -1.76025e+02 -2.70038e+03 1.05566e+02 -6.16689e+03 + Pressure (bar) + -5.06532e+03 + + Step Time + 769 769.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.10616e+01 8.43290e+01 6.18701e+01 4.64244e+01 -6.92505e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66161e+03 -1.75578e+02 -2.70246e+03 1.05424e+02 -6.16747e+03 + Pressure (bar) + -5.10741e+03 + + Step Time + 770 770.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.02477e+01 8.43133e+01 6.18485e+01 4.64023e+01 -6.92616e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66178e+03 -1.75425e+02 -2.70262e+03 1.05471e+02 -6.16847e+03 + Pressure (bar) + -5.06071e+03 + + Step Time + 771 771.00000 + + Step Time + 772 772.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.04487e+01 8.42788e+01 6.18447e+01 4.63996e+01 -6.92542e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66166e+03 -1.75227e+02 -2.70364e+03 1.05389e+02 -6.16910e+03 + Pressure (bar) + -5.08854e+03 + + Step Time + 773 773.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.03887e+01 8.43814e+01 6.18208e+01 4.63751e+01 -6.92616e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66177e+03 -1.74948e+02 -2.70441e+03 1.05395e+02 -6.16970e+03 + Pressure (bar) + -5.05755e+03 + + Step Time + 774 774.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.07737e+01 8.43492e+01 6.18186e+01 4.63746e+01 -6.92511e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66161e+03 -1.74722e+02 -2.70565e+03 1.05288e+02 -6.17031e+03 + Pressure (bar) + -5.09773e+03 + + Step Time + 775 775.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.06212e+01 8.44742e+01 6.17937e+01 4.63484e+01 -6.92621e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66177e+03 -1.74482e+02 -2.70614e+03 1.05325e+02 -6.17076e+03 + Pressure (bar) + -5.05264e+03 + + Step Time + 776 776.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.13289e+01 8.44569e+01 6.17949e+01 4.63520e+01 -6.92474e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66155e+03 -1.74236e+02 -2.70762e+03 1.05187e+02 -6.17121e+03 + Pressure (bar) + -5.11053e+03 + + Step Time + 777 777.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.10600e+01 8.46183e+01 6.17669e+01 4.63213e+01 -6.92637e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66179e+03 -1.74014e+02 -2.70783e+03 1.05263e+02 -6.17153e+03 + Pressure (bar) + -5.04485e+03 + + Step Time + 778 778.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.23398e+01 8.46449e+01 6.17740e+01 4.63319e+01 -6.92427e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66148e+03 -1.73753e+02 -2.70961e+03 1.05082e+02 -6.17159e+03 + Pressure (bar) + -5.12834e+03 + + Step Time + 779 779.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.19546e+01 8.48670e+01 6.17411e+01 4.62943e+01 -6.92664e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66183e+03 -1.73545e+02 -2.70948e+03 1.05212e+02 -6.17171e+03 + Pressure (bar) + -5.03413e+03 + + Step Time + 780 780.00000 + + Step Time + 781 781.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.06113e+01 8.44258e+01 6.17446e+01 4.63023e+01 -6.92516e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66160e+03 -1.73412e+02 -2.71056e+03 1.05082e+02 -6.17433e+03 + Pressure (bar) + -5.08656e+03 + + Step Time + 782 782.00000 + + Step Time + 783 783.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.08556e+01 8.46038e+01 6.17095e+01 4.62661e+01 -6.92588e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66171e+03 -1.72918e+02 -2.71212e+03 1.05057e+02 -6.17518e+03 + Pressure (bar) + -5.05578e+03 + + Step Time + 784 784.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.09417e+01 8.45041e+01 6.17085e+01 4.62681e+01 -6.92479e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66154e+03 -1.72736e+02 -2.71322e+03 1.04953e+02 -6.17605e+03 + Pressure (bar) + -5.09694e+03 + + Step Time + 785 785.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.11692e+01 8.47152e+01 6.16806e+01 4.62376e+01 -6.92595e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66171e+03 -1.72415e+02 -2.71397e+03 1.04985e+02 -6.17623e+03 + Pressure (bar) + -5.05028e+03 + + Step Time + 786 786.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.14847e+01 8.46101e+01 6.16823e+01 4.62435e+01 -6.92439e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66148e+03 -1.72206e+02 -2.71535e+03 1.04846e+02 -6.17709e+03 + Pressure (bar) + -5.11030e+03 + + Step Time + 787 787.00000 + + Step Time + 788 788.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.06856e+01 8.45613e+01 6.16663e+01 4.62259e+01 -6.92526e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66160e+03 -1.72074e+02 -2.71551e+03 1.04883e+02 -6.17809e+03 + Pressure (bar) + -5.07326e+03 + + Step Time + 789 789.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.21032e+01 8.47505e+01 6.16434e+01 4.62068e+01 -6.92402e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66141e+03 -1.71475e+02 -2.71822e+03 1.04712e+02 -6.17861e+03 + Pressure (bar) + -5.12179e+03 + + Step Time + 790 790.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.08528e+01 8.46544e+01 6.16240e+01 4.61846e+01 -6.92526e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66160e+03 -1.71335e+02 -2.71826e+03 1.04773e+02 -6.18003e+03 + Pressure (bar) + -5.06790e+03 + + Step Time + 791 791.00000 + + Step Time + 792 792.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.12082e+01 8.46476e+01 6.16171e+01 4.61806e+01 -6.92443e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66147e+03 -1.71100e+02 -2.71945e+03 1.04680e+02 -6.18061e+03 + Pressure (bar) + -5.09948e+03 + + Step Time + 793 793.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.10047e+01 8.47251e+01 6.15975e+01 4.61586e+01 -6.92528e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66160e+03 -1.70872e+02 -2.71996e+03 1.04706e+02 -6.18117e+03 + Pressure (bar) + -5.06401e+03 + + Step Time + 794 794.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.16299e+01 8.47351e+01 6.15923e+01 4.61576e+01 -6.92411e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66142e+03 -1.70618e+02 -2.72137e+03 1.04587e+02 -6.18162e+03 + Pressure (bar) + -5.10940e+03 + + Step Time + 795 795.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.12764e+01 8.48271e+01 6.15709e+01 4.61322e+01 -6.92537e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66160e+03 -1.70403e+02 -2.72166e+03 1.04643e+02 -6.18215e+03 + Pressure (bar) + -5.05815e+03 + + Step Time + 796 796.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.23638e+01 8.48774e+01 6.15691e+01 4.61362e+01 -6.92372e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66136e+03 -1.70137e+02 -2.72329e+03 1.04492e+02 -6.18227e+03 + Pressure (bar) + -5.12355e+03 + + Step Time + 797 797.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.18174e+01 8.49933e+01 6.15450e+01 4.61055e+01 -6.92555e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66163e+03 -1.69931e+02 -2.72334e+03 1.04589e+02 -6.18277e+03 + Pressure (bar) + -5.04969e+03 + + Step Time + 798 798.00000 + + Step Time + 799 799.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.11546e+01 8.47348e+01 6.15439e+01 4.61098e+01 -6.92439e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66145e+03 -1.69797e+02 -2.72430e+03 1.04484e+02 -6.18445e+03 + Pressure (bar) + -5.09160e+03 + + Step Time + 800 800.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.23175e+01 8.51600e+01 6.14954e+01 4.60570e+01 -6.92553e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66161e+03 -1.69040e+02 -2.72664e+03 1.04461e+02 -6.18473e+03 + Pressure (bar) + -5.04631e+03 + + Step Time + 801 801.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.17047e+01 8.48571e+01 6.14956e+01 4.60652e+01 -6.92386e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66136e+03 -1.68875e+02 -2.72791e+03 1.04316e+02 -6.18663e+03 + Pressure (bar) + -5.10741e+03 + + Step Time + 802 802.00000 + + Step Time + 803 803.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.12979e+01 8.48950e+01 6.14784e+01 4.60446e+01 -6.92479e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66150e+03 -1.68682e+02 -2.72825e+03 1.04352e+02 -6.18729e+03 + Pressure (bar) + -5.06856e+03 + + Step Time + 804 804.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.22119e+01 8.49620e+01 6.14704e+01 4.60421e+01 -6.92354e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66131e+03 -1.68386e+02 -2.72984e+03 1.04225e+02 -6.18755e+03 + Pressure (bar) + -5.11778e+03 + + Step Time + 805 805.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.15706e+01 8.49989e+01 6.14512e+01 4.60174e+01 -6.92489e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66151e+03 -1.68194e+02 -2.73001e+03 1.04290e+02 -6.18831e+03 + Pressure (bar) + -5.06191e+03 + + Step Time + 806 806.00000 + + Step Time + 807 807.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.14322e+01 8.48832e+01 6.14475e+01 4.60183e+01 -6.92401e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66138e+03 -1.68049e+02 -2.73090e+03 1.04207e+02 -6.18926e+03 + Pressure (bar) + -5.09461e+03 + + Step Time + 808 808.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.18408e+01 8.51023e+01 6.14152e+01 4.59824e+01 -6.92487e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66150e+03 -1.67546e+02 -2.73240e+03 1.04199e+02 -6.18983e+03 + Pressure (bar) + -5.05888e+03 + + Step Time + 809 809.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.18255e+01 8.49722e+01 6.14118e+01 4.59856e+01 -6.92362e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66131e+03 -1.67370e+02 -2.73355e+03 1.04085e+02 -6.19087e+03 + Pressure (bar) + -5.10595e+03 + + Step Time + 810 810.00000 + + Step Time + 811 811.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.14218e+01 8.49788e+01 6.13985e+01 4.59695e+01 -6.92430e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66141e+03 -1.67205e+02 -2.73388e+03 1.04108e+02 -6.19154e+03 + Pressure (bar) + -5.07726e+03 + + Step Time + 812 812.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.22151e+01 8.50617e+01 6.13832e+01 4.59595e+01 -6.92334e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66126e+03 -1.66829e+02 -2.73564e+03 1.03991e+02 -6.19205e+03 + Pressure (bar) + -5.11421e+03 + + Step Time + 813 813.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.15664e+01 8.50524e+01 6.13684e+01 4.59400e+01 -6.92433e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66141e+03 -1.66660e+02 -2.73587e+03 1.04036e+02 -6.19290e+03 + Pressure (bar) + -5.07257e+03 + + Step Time + 814 814.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.28364e+01 8.51905e+01 6.13567e+01 4.59355e+01 -6.92300e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66121e+03 -1.66307e+02 -2.73769e+03 1.03897e+02 -6.19291e+03 + Pressure (bar) + -5.12561e+03 + + Step Time + 815 815.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.18396e+01 8.51583e+01 6.13399e+01 4.59114e+01 -6.92444e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66142e+03 -1.66133e+02 -2.73775e+03 1.03972e+02 -6.19401e+03 + Pressure (bar) + -5.06531e+03 + + Step Time + 816 816.00000 + + Step Time + 817 817.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.18300e+01 8.50668e+01 6.13345e+01 4.59118e+01 -6.92351e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66128e+03 -1.65970e+02 -2.73873e+03 1.03883e+02 -6.19487e+03 + Pressure (bar) + -5.10032e+03 + + Step Time + 818 818.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.21139e+01 8.52578e+01 6.13108e+01 4.58826e+01 -6.92447e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66142e+03 -1.65595e+02 -2.73970e+03 1.03903e+02 -6.19517e+03 + Pressure (bar) + -5.06142e+03 + + Step Time + 819 819.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.22747e+01 8.51600e+01 6.13055e+01 4.58857e+01 -6.92314e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66122e+03 -1.65405e+02 -2.74094e+03 1.03783e+02 -6.19607e+03 + Pressure (bar) + -5.11176e+03 + + Step Time + 820 820.00000 + + Step Time + 821 821.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.16980e+01 8.51326e+01 6.12940e+01 4.58703e+01 -6.92387e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66133e+03 -1.65260e+02 -2.74117e+03 1.03813e+02 -6.19687e+03 + Pressure (bar) + -5.08089e+03 + + Step Time + 822 822.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.27621e+01 8.52732e+01 6.12718e+01 4.58550e+01 -6.92283e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66117e+03 -1.64769e+02 -2.74338e+03 1.03677e+02 -6.19740e+03 + Pressure (bar) + -5.12129e+03 + + Step Time + 823 823.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.18456e+01 8.52117e+01 6.12589e+01 4.58361e+01 -6.92388e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66132e+03 -1.64615e+02 -2.74351e+03 1.03729e+02 -6.19849e+03 + Pressure (bar) + -5.07640e+03 + + Step Time + 824 824.00000 + + Step Time + 825 825.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.20914e+01 8.52012e+01 6.12497e+01 4.58319e+01 -6.92317e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66121e+03 -1.64407e+02 -2.74456e+03 1.03651e+02 -6.19908e+03 + Pressure (bar) + -5.10298e+03 + + Step Time + 826 826.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.19822e+01 8.52744e+01 6.12338e+01 4.58115e+01 -6.92389e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66132e+03 -1.64151e+02 -2.74519e+03 1.03669e+02 -6.19961e+03 + Pressure (bar) + -5.07283e+03 + + Step Time + 827 827.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.24374e+01 8.52776e+01 6.12243e+01 4.58091e+01 -6.92289e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66117e+03 -1.63919e+02 -2.74645e+03 1.03568e+02 -6.20014e+03 + Pressure (bar) + -5.11132e+03 + + Step Time + 828 828.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.22124e+01 8.53618e+01 6.12091e+01 4.57868e+01 -6.92396e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66132e+03 -1.63687e+02 -2.74685e+03 1.03614e+02 -6.20060e+03 + Pressure (bar) + -5.06777e+03 + + Step Time + 829 829.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.30323e+01 8.53973e+01 6.12003e+01 4.57880e+01 -6.92255e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66111e+03 -1.63440e+02 -2.74832e+03 1.03482e+02 -6.20089e+03 + Pressure (bar) + -5.12344e+03 + + Step Time + 830 830.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.26546e+01 8.54999e+01 6.11852e+01 4.57620e+01 -6.92411e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66134e+03 -1.63217e+02 -2.74848e+03 1.03566e+02 -6.20130e+03 + Pressure (bar) + -5.06070e+03 + + Step Time + 831 831.00000 + + Step Time + 832 832.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.21083e+01 8.52930e+01 6.11794e+01 4.57642e+01 -6.92311e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66119e+03 -1.63092e+02 -2.74936e+03 1.03475e+02 -6.20274e+03 + Pressure (bar) + -5.09671e+03 + + Step Time + 833 833.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.30608e+01 8.56448e+01 6.11329e+01 4.57113e+01 -6.92404e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66132e+03 -1.62232e+02 -2.75207e+03 1.03437e+02 -6.20356e+03 + Pressure (bar) + -5.05862e+03 + + Step Time + 834 834.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.26017e+01 8.54136e+01 6.11260e+01 4.57161e+01 -6.92261e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66110e+03 -1.62076e+02 -2.75323e+03 1.03312e+02 -6.20516e+03 + Pressure (bar) + -5.11070e+03 + + Step Time + 835 835.00000 + + Step Time + 836 836.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.22695e+01 8.54422e+01 6.11138e+01 4.56982e+01 -6.92340e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66122e+03 -1.61876e+02 -2.75362e+03 1.03342e+02 -6.20577e+03 + Pressure (bar) + -5.07779e+03 + + Step Time + 837 837.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.30272e+01 8.55062e+01 6.11007e+01 4.56937e+01 -6.92233e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66106e+03 -1.61588e+02 -2.75510e+03 1.03231e+02 -6.20611e+03 + Pressure (bar) + -5.11944e+03 + + Step Time + 838 838.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.24883e+01 8.55291e+01 6.10885e+01 4.56728e+01 -6.92348e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66123e+03 -1.61389e+02 -2.75534e+03 1.03287e+02 -6.20681e+03 + Pressure (bar) + -5.07169e+03 + + Step Time + 839 839.00000 + + Step Time + 840 840.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.24105e+01 8.54464e+01 6.10813e+01 4.56721e+01 -6.92272e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66111e+03 -1.61247e+02 -2.75617e+03 1.03214e+02 -6.20762e+03 + Pressure (bar) + -5.09962e+03 + + Step Time + 841 841.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.27083e+01 8.56172e+01 6.10548e+01 4.56401e+01 -6.92346e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66122e+03 -1.60750e+02 -2.75764e+03 1.03208e+02 -6.20830e+03 + Pressure (bar) + -5.06901e+03 + + Step Time + 842 842.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.27549e+01 8.55294e+01 6.10462e+01 4.56408e+01 -6.92238e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66105e+03 -1.60578e+02 -2.75871e+03 1.03109e+02 -6.20918e+03 + Pressure (bar) + -5.10910e+03 + + Step Time + 843 843.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.30581e+01 8.57309e+01 6.10292e+01 4.56142e+01 -6.92354e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66122e+03 -1.60247e+02 -2.75940e+03 1.03153e+02 -6.20921e+03 + Pressure (bar) + -5.06336e+03 + + Step Time + 844 844.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.33395e+01 8.56471e+01 6.10198e+01 4.56182e+01 -6.92201e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66099e+03 -1.60051e+02 -2.76075e+03 1.03020e+02 -6.21007e+03 + Pressure (bar) + -5.12185e+03 + + Step Time + 845 845.00000 + + Step Time + 846 846.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.24796e+01 8.55682e+01 6.10111e+01 4.56029e+01 -6.92286e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66112e+03 -1.59912e+02 -2.76089e+03 1.03062e+02 -6.21112e+03 + Pressure (bar) + -5.08524e+03 + + Step Time + 847 847.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.40055e+01 8.57997e+01 6.09819e+01 4.55845e+01 -6.92166e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66093e+03 -1.59325e+02 -2.76349e+03 1.02909e+02 -6.21139e+03 + Pressure (bar) + -5.13283e+03 + + Step Time + 848 848.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.26559e+01 8.56579e+01 6.09729e+01 4.55653e+01 -6.92289e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66112e+03 -1.59174e+02 -2.76351e+03 1.02976e+02 -6.21289e+03 + Pressure (bar) + -5.07990e+03 + + Step Time + 849 849.00000 + + Step Time + 850 850.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.30167e+01 8.56662e+01 6.09607e+01 4.55609e+01 -6.92208e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66099e+03 -1.58946e+02 -2.76466e+03 1.02890e+02 -6.21343e+03 + Pressure (bar) + -5.11066e+03 + + Step Time + 851 851.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.28217e+01 8.57274e+01 6.09489e+01 4.55415e+01 -6.92293e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66112e+03 -1.58710e+02 -2.76514e+03 1.02924e+02 -6.21393e+03 + Pressure (bar) + -5.07571e+03 + + Step Time + 852 852.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.34671e+01 8.57625e+01 6.09358e+01 4.55395e+01 -6.92178e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66094e+03 -1.58466e+02 -2.76650e+03 1.02814e+02 -6.21431e+03 + Pressure (bar) + -5.12027e+03 + + Step Time + 853 853.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.31223e+01 8.58305e+01 6.09256e+01 4.55175e+01 -6.92303e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66113e+03 -1.58240e+02 -2.76677e+03 1.02878e+02 -6.21478e+03 + Pressure (bar) + -5.06934e+03 + + Step Time + 854 854.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.42626e+01 8.59210e+01 6.09121e+01 4.55198e+01 -6.92141e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66088e+03 -1.57988e+02 -2.76836e+03 1.02733e+02 -6.21480e+03 + Pressure (bar) + -5.13403e+03 + + Step Time + 855 855.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.37279e+01 8.60031e+01 6.09037e+01 4.54936e+01 -6.92323e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66115e+03 -1.57764e+02 -2.76837e+03 1.02839e+02 -6.21524e+03 + Pressure (bar) + -5.06038e+03 + + Step Time + 856 856.00000 + + Step Time + 857 857.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.29372e+01 8.57391e+01 6.08939e+01 4.54963e+01 -6.92208e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66098e+03 -1.57640e+02 -2.76930e+03 1.02737e+02 -6.21704e+03 + Pressure (bar) + -5.10153e+03 + + Step Time + 858 858.00000 + + Step Time + 859 859.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.30154e+01 8.58383e+01 6.08748e+01 4.54719e+01 -6.92266e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66106e+03 -1.57255e+02 -2.77042e+03 1.02735e+02 -6.21772e+03 + Pressure (bar) + -5.07671e+03 + + Step Time + 860 860.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.32117e+01 8.58083e+01 6.08635e+01 4.54697e+01 -6.92180e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66093e+03 -1.57068e+02 -2.77145e+03 1.02653e+02 -6.21836e+03 + Pressure (bar) + -5.10875e+03 + + Step Time + 861 861.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.32294e+01 8.59190e+01 6.08505e+01 4.54477e+01 -6.92270e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66106e+03 -1.56776e+02 -2.77209e+03 1.02685e+02 -6.21872e+03 + Pressure (bar) + -5.07203e+03 + + Step Time + 862 862.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.36604e+01 8.59042e+01 6.08376e+01 4.54476e+01 -6.92149e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66088e+03 -1.56567e+02 -2.77335e+03 1.02574e+02 -6.21929e+03 + Pressure (bar) + -5.11870e+03 + + Step Time + 863 863.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.36156e+01 8.60398e+01 6.08279e+01 4.54241e+01 -6.92283e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66108e+03 -1.56307e+02 -2.77369e+03 1.02642e+02 -6.21944e+03 + Pressure (bar) + -5.06523e+03 + + Step Time + 864 864.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.44759e+01 8.60652e+01 6.08137e+01 4.54281e+01 -6.92110e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66082e+03 -1.56084e+02 -2.77522e+03 1.02495e+02 -6.21976e+03 + Pressure (bar) + -5.13316e+03 + + Step Time + 865 865.00000 + + Step Time + 866 866.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.30439e+01 8.58747e+01 6.08079e+01 4.54130e+01 -6.92208e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66096e+03 -1.55962e+02 -2.77523e+03 1.02547e+02 -6.22139e+03 + Pressure (bar) + -5.09018e+03 + + Step Time + 867 867.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.56446e+01 8.63506e+01 6.07382e+01 4.53611e+01 -6.92057e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66072e+03 -1.54643e+02 -2.78051e+03 1.02303e+02 -6.22240e+03 + Pressure (bar) + -5.14999e+03 + + Step Time + 868 868.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.32849e+01 8.60070e+01 6.07336e+01 4.53420e+01 -6.92196e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66093e+03 -1.54509e+02 -2.78036e+03 1.02381e+02 -6.22497e+03 + Pressure (bar) + -5.08646e+03 + + Step Time + 869 869.00000 + + Step Time + 870 870.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.41144e+01 8.61148e+01 6.07115e+01 4.53312e+01 -6.92103e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66079e+03 -1.54138e+02 -2.78205e+03 1.02274e+02 -6.22535e+03 + Pressure (bar) + -5.12074e+03 + + Step Time + 871 871.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.34289e+01 8.60775e+01 6.07061e+01 4.53146e+01 -6.92201e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66093e+03 -1.53959e+02 -2.78225e+03 1.02325e+02 -6.22621e+03 + Pressure (bar) + -5.07988e+03 + + Step Time + 872 872.00000 + + Step Time + 873 873.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.35453e+01 8.60539e+01 6.06943e+01 4.53110e+01 -6.92136e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66083e+03 -1.53788e+02 -2.78313e+03 1.02258e+02 -6.22681e+03 + Pressure (bar) + -5.10399e+03 + + Step Time + 874 874.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.35811e+01 8.61434e+01 6.06810e+01 4.52900e+01 -6.92201e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66093e+03 -1.53459e+02 -2.78399e+03 1.02272e+02 -6.22733e+03 + Pressure (bar) + -5.07685e+03 + + Step Time + 875 875.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.38566e+01 8.61292e+01 6.06666e+01 4.52873e+01 -6.92109e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66079e+03 -1.53262e+02 -2.78508e+03 1.02184e+02 -6.22793e+03 + Pressure (bar) + -5.11168e+03 + + Step Time + 876 876.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.38269e+01 8.62306e+01 6.06582e+01 4.52667e+01 -6.92208e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66093e+03 -1.52987e+02 -2.78559e+03 1.02228e+02 -6.22823e+03 + Pressure (bar) + -5.07181e+03 + + Step Time + 877 877.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.43906e+01 8.62419e+01 6.06414e+01 4.52664e+01 -6.92077e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66074e+03 -1.52772e+02 -2.78692e+03 1.02110e+02 -6.22870e+03 + Pressure (bar) + -5.12222e+03 + + Step Time + 878 878.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.42863e+01 8.63668e+01 6.06371e+01 4.52437e+01 -6.92222e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66095e+03 -1.52517e+02 -2.78716e+03 1.02191e+02 -6.22883e+03 + Pressure (bar) + -5.06434e+03 + + Step Time + 879 879.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.53758e+01 8.64374e+01 6.06175e+01 4.52478e+01 -6.92036e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66067e+03 -1.52293e+02 -2.78876e+03 1.02034e+02 -6.22893e+03 + Pressure (bar) + -5.13789e+03 + + Step Time + 880 880.00000 + + Step Time + 881 881.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.35867e+01 8.61750e+01 6.06149e+01 4.52327e+01 -6.92142e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66083e+03 -1.52170e+02 -2.78872e+03 1.02093e+02 -6.23094e+03 + Pressure (bar) + -5.09065e+03 + + Step Time + 882 882.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.63577e+01 8.67019e+01 6.05331e+01 4.51724e+01 -6.91990e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66058e+03 -1.50670e+02 -2.79457e+03 1.01839e+02 -6.23214e+03 + Pressure (bar) + -5.15056e+03 + + Step Time + 883 883.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.39165e+01 8.63418e+01 6.05337e+01 4.51533e+01 -6.92140e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66081e+03 -1.50521e+02 -2.79440e+03 1.01928e+02 -6.23477e+03 + Pressure (bar) + -5.08267e+03 + + Step Time + 884 884.00000 + + Step Time + 885 885.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.46070e+01 8.64168e+01 6.05135e+01 4.51471e+01 -6.92043e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66066e+03 -1.50244e+02 -2.79577e+03 1.01827e+02 -6.23509e+03 + Pressure (bar) + -5.11859e+03 + + Step Time + 886 886.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.41220e+01 8.64220e+01 6.05108e+01 4.51296e+01 -6.92147e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66081e+03 -1.50033e+02 -2.79602e+03 1.01885e+02 -6.23572e+03 + Pressure (bar) + -5.07558e+03 + + Step Time + 887 887.00000 + + Step Time + 888 888.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.40277e+01 8.63537e+01 6.04984e+01 4.51275e+01 -6.92079e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66071e+03 -1.49897e+02 -2.79680e+03 1.01818e+02 -6.23650e+03 + Pressure (bar) + -5.10041e+03 + + Step Time + 889 889.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.43352e+01 8.65077e+01 6.04788e+01 4.50984e+01 -6.92146e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66081e+03 -1.49375e+02 -2.79828e+03 1.01819e+02 -6.23714e+03 + Pressure (bar) + -5.07237e+03 + + Step Time + 890 890.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.43585e+01 8.64400e+01 6.04626e+01 4.50970e+01 -6.92048e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66066e+03 -1.49211e+02 -2.79929e+03 1.01728e+02 -6.23799e+03 + Pressure (bar) + -5.10869e+03 + + Step Time + 891 891.00000 + + Step Time + 892 892.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.40377e+01 8.64307e+01 6.04582e+01 4.50851e+01 -6.92101e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66074e+03 -1.49039e+02 -2.79963e+03 1.01750e+02 -6.23856e+03 + Pressure (bar) + -5.08625e+03 + + Step Time + 893 893.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.46863e+01 8.65233e+01 6.04339e+01 4.50724e+01 -6.92025e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66062e+03 -1.48659e+02 -2.80127e+03 1.01658e+02 -6.23909e+03 + Pressure (bar) + -5.11508e+03 + + Step Time + 894 894.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.41574e+01 8.64920e+01 6.04313e+01 4.50584e+01 -6.92102e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66073e+03 -1.48480e+02 -2.80152e+03 1.01697e+02 -6.23982e+03 + Pressure (bar) + -5.08240e+03 + + Step Time + 895 895.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.51935e+01 8.66381e+01 6.04062e+01 4.50493e+01 -6.91997e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66057e+03 -1.48126e+02 -2.80321e+03 1.01588e+02 -6.23995e+03 + Pressure (bar) + -5.12347e+03 + + Step Time + 896 896.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.43640e+01 8.65746e+01 6.04065e+01 4.50326e+01 -6.92109e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66074e+03 -1.47936e+02 -2.80333e+03 1.01652e+02 -6.24090e+03 + Pressure (bar) + -5.07630e+03 + + Step Time + 897 897.00000 + + Step Time + 898 898.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.44184e+01 8.65349e+01 6.03918e+01 4.50297e+01 -6.92036e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66063e+03 -1.47776e+02 -2.80422e+03 1.01581e+02 -6.24158e+03 + Pressure (bar) + -5.10356e+03 + + Step Time + 899 899.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.45695e+01 8.66515e+01 6.03820e+01 4.50080e+01 -6.92112e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66074e+03 -1.47414e+02 -2.80509e+03 1.01605e+02 -6.24194e+03 + Pressure (bar) + -5.07254e+03 + + Step Time + 900 900.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.47891e+01 8.66212e+01 6.03633e+01 4.50060e+01 -6.92007e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66058e+03 -1.47230e+02 -2.80619e+03 1.01509e+02 -6.24263e+03 + Pressure (bar) + -5.11210e+03 + + Step Time + 901 901.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.49203e+01 8.67602e+01 6.03607e+01 4.49852e+01 -6.92122e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66075e+03 -1.46932e+02 -2.80667e+03 1.01568e+02 -6.24268e+03 + Pressure (bar) + -5.06655e+03 + + Step Time + 902 902.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.54535e+01 8.67587e+01 6.03376e+01 4.49859e+01 -6.91973e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66052e+03 -1.46732e+02 -2.80803e+03 1.01439e+02 -6.24323e+03 + Pressure (bar) + -5.12445e+03 + + Step Time + 903 903.00000 + + Step Time + 904 904.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.43712e+01 8.66156e+01 6.03378e+01 4.49734e+01 -6.92057e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66065e+03 -1.46596e+02 -2.80811e+03 1.01485e+02 -6.24449e+03 + Pressure (bar) + -5.08763e+03 + + Step Time + 905 905.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.62864e+01 8.69597e+01 6.02869e+01 4.49422e+01 -6.91934e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66045e+03 -1.45742e+02 -2.81154e+03 1.01322e+02 -6.24486e+03 + Pressure (bar) + -5.13564e+03 + + Step Time + 906 906.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.45576e+01 8.67138e+01 6.02903e+01 4.49266e+01 -6.92055e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66063e+03 -1.45590e+02 -2.81149e+03 1.01393e+02 -6.24675e+03 + Pressure (bar) + -5.08201e+03 + + Step Time + 907 907.00000 + + Step Time + 908 908.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.51073e+01 8.67786e+01 6.02687e+01 4.49185e+01 -6.91975e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66051e+03 -1.45308e+02 -2.81280e+03 1.01308e+02 -6.24716e+03 + Pressure (bar) + -5.11225e+03 + + Step Time + 909 909.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.47091e+01 8.67783e+01 6.02676e+01 4.49034e+01 -6.92060e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66064e+03 -1.45097e+02 -2.81311e+03 1.01352e+02 -6.24775e+03 + Pressure (bar) + -5.07710e+03 + + Step Time + 910 910.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.56312e+01 8.68936e+01 6.02430e+01 4.48978e+01 -6.91947e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66046e+03 -1.44816e+02 -2.81457e+03 1.01244e+02 -6.24786e+03 + Pressure (bar) + -5.12129e+03 + + Step Time + 911 911.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.49977e+01 8.68755e+01 6.02463e+01 4.48802e+01 -6.92071e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66065e+03 -1.44600e+02 -2.81472e+03 1.01316e+02 -6.24857e+03 + Pressure (bar) + -5.07016e+03 + + Step Time + 912 912.00000 + + Step Time + 913 913.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.48167e+01 8.67839e+01 6.02305e+01 4.48784e+01 -6.91991e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66053e+03 -1.44466e+02 -2.81554e+03 1.01243e+02 -6.24950e+03 + Pressure (bar) + -5.09923e+03 + + Step Time + 914 914.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.52772e+01 8.69736e+01 6.02160e+01 4.48499e+01 -6.92072e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66064e+03 -1.43946e+02 -2.81689e+03 1.01259e+02 -6.24982e+03 + Pressure (bar) + -5.06595e+03 + + Step Time + 915 915.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.52091e+01 8.68796e+01 6.01951e+01 4.48491e+01 -6.91958e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66047e+03 -1.43787e+02 -2.81794e+03 1.01159e+02 -6.25083e+03 + Pressure (bar) + -5.10850e+03 + + Step Time + 916 916.00000 + + Step Time + 917 917.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.48083e+01 8.68586e+01 6.01934e+01 4.48369e+01 -6.92021e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66056e+03 -1.43609e+02 -2.81824e+03 1.01189e+02 -6.25145e+03 + Pressure (bar) + -5.08172e+03 + + Step Time + 918 918.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.56022e+01 8.69741e+01 6.01669e+01 4.48255e+01 -6.91933e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66043e+03 -1.43244e+02 -2.81986e+03 1.01094e+02 -6.25179e+03 + Pressure (bar) + -5.11548e+03 + + Step Time + 919 919.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.49573e+01 8.69260e+01 6.01683e+01 4.48112e+01 -6.92025e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66056e+03 -1.43056e+02 -2.82006e+03 1.01144e+02 -6.25259e+03 + Pressure (bar) + -5.07636e+03 + + Step Time + 920 920.00000 + + Step Time + 921 921.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.50630e+01 8.69101e+01 6.01531e+01 4.48070e+01 -6.91964e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66047e+03 -1.42889e+02 -2.82089e+03 1.01084e+02 -6.25316e+03 + Pressure (bar) + -5.09907e+03 + + Step Time + 922 922.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.51038e+01 8.69873e+01 6.01448e+01 4.47878e+01 -6.92026e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66056e+03 -1.42549e+02 -2.82173e+03 1.01100e+02 -6.25363e+03 + Pressure (bar) + -5.07280e+03 + + Step Time + 923 923.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.53598e+01 8.69837e+01 6.01255e+01 4.47840e+01 -6.91939e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66043e+03 -1.42357e+02 -2.82277e+03 1.01020e+02 -6.25420e+03 + Pressure (bar) + -5.10546e+03 + + Step Time + 924 924.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.53388e+01 8.70688e+01 6.01239e+01 4.47658e+01 -6.92032e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66057e+03 -1.42070e+02 -2.82327e+03 1.01065e+02 -6.25447e+03 + Pressure (bar) + -5.06747e+03 + + Step Time + 925 925.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.58663e+01 8.70933e+01 6.00997e+01 4.47637e+01 -6.91909e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66038e+03 -1.41863e+02 -2.82453e+03 1.00958e+02 -6.25491e+03 + Pressure (bar) + -5.11486e+03 + + Step Time + 926 926.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.57773e+01 8.71965e+01 6.01050e+01 4.47442e+01 -6.92046e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66058e+03 -1.41594e+02 -2.82477e+03 1.01036e+02 -6.25501e+03 + Pressure (bar) + -5.05992e+03 + + Step Time + 927 927.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.67983e+01 8.72827e+01 6.00748e+01 4.47454e+01 -6.91870e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66032e+03 -1.41381e+02 -2.82629e+03 1.00892e+02 -6.25512e+03 + Pressure (bar) + -5.12940e+03 + + Step Time + 928 928.00000 + + Step Time + 929 929.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.51120e+01 8.70234e+01 6.00790e+01 4.47325e+01 -6.91971e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66047e+03 -1.41250e+02 -2.82626e+03 1.00948e+02 -6.25700e+03 + Pressure (bar) + -5.08434e+03 + + Step Time + 930 930.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.78643e+01 8.75625e+01 5.99929e+01 4.46736e+01 -6.91823e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66023e+03 -1.39750e+02 -2.83185e+03 1.00726e+02 -6.25793e+03 + Pressure (bar) + -5.14156e+03 + + Step Time + 931 931.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.54076e+01 8.71753e+01 6.00027e+01 4.46576e+01 -6.91967e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66044e+03 -1.39594e+02 -2.83167e+03 1.00810e+02 -6.26057e+03 + Pressure (bar) + -5.07602e+03 + + Step Time + 932 932.00000 + + Step Time + 933 933.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.61601e+01 8.72770e+01 5.99762e+01 4.46490e+01 -6.91874e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66030e+03 -1.39291e+02 -2.83308e+03 1.00716e+02 -6.26081e+03 + Pressure (bar) + -5.11048e+03 + + Step Time + 934 934.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.55891e+01 8.72481e+01 5.99807e+01 4.46343e+01 -6.91974e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66045e+03 -1.39081e+02 -2.83329e+03 1.00772e+02 -6.26152e+03 + Pressure (bar) + -5.06867e+03 + + Step Time + 935 935.00000 + + Step Time + 936 936.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.55714e+01 8.72053e+01 5.99643e+01 4.46309e+01 -6.91909e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66035e+03 -1.38938e+02 -2.83406e+03 1.00711e+02 -6.26219e+03 + Pressure (bar) + -5.09274e+03 + + Step Time + 937 937.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.57810e+01 8.73242e+01 5.99541e+01 4.46077e+01 -6.91975e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66045e+03 -1.38494e+02 -2.83518e+03 1.00725e+02 -6.26265e+03 + Pressure (bar) + -5.06475e+03 + + Step Time + 938 938.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.58885e+01 8.72873e+01 5.99326e+01 4.46049e+01 -6.91881e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66030e+03 -1.38326e+02 -2.83617e+03 1.00642e+02 -6.26337e+03 + Pressure (bar) + -5.09995e+03 + + Step Time + 939 939.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.60901e+01 8.74227e+01 5.99332e+01 4.45853e+01 -6.91983e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66045e+03 -1.37993e+02 -2.83676e+03 1.00692e+02 -6.26340e+03 + Pressure (bar) + -5.05876e+03 + + Step Time + 940 940.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.64344e+01 8.74057e+01 5.99053e+01 4.45839e+01 -6.91849e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66025e+03 -1.37808e+02 -2.83799e+03 1.00578e+02 -6.26406e+03 + Pressure (bar) + -5.11013e+03 + + Step Time + 941 941.00000 + + Step Time + 942 942.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.56032e+01 8.73004e+01 5.99087e+01 4.45729e+01 -6.91924e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66036e+03 -1.37660e+02 -2.83811e+03 1.00619e+02 -6.26505e+03 + Pressure (bar) + -5.07726e+03 + + Step Time + 943 943.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.70820e+01 8.75635e+01 5.98637e+01 4.45490e+01 -6.91816e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66020e+03 -1.36990e+02 -2.84077e+03 1.00491e+02 -6.26533e+03 + Pressure (bar) + -5.11876e+03 + + Step Time + 944 944.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.57660e+01 8.73838e+01 5.98714e+01 4.45354e+01 -6.91926e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66036e+03 -1.36825e+02 -2.84078e+03 1.00553e+02 -6.26678e+03 + Pressure (bar) + -5.07091e+03 + + Step Time + 945 945.00000 + + Step Time + 946 946.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.61569e+01 8.74256e+01 5.98494e+01 4.45281e+01 -6.91854e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66025e+03 -1.36582e+02 -2.84191e+03 1.00482e+02 -6.26721e+03 + Pressure (bar) + -5.09811e+03 + + Step Time + 947 947.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.59079e+01 8.74436e+01 5.98505e+01 4.45138e+01 -6.91930e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66036e+03 -1.36347e+02 -2.84229e+03 1.00519e+02 -6.26768e+03 + Pressure (bar) + -5.06602e+03 + + Step Time + 948 948.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.65825e+01 8.75226e+01 5.98239e+01 4.45078e+01 -6.91827e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66020e+03 -1.36096e+02 -2.84358e+03 1.00426e+02 -6.26793e+03 + Pressure (bar) + -5.10568e+03 + + Step Time + 949 949.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.61681e+01 8.75319e+01 5.98309e+01 4.44920e+01 -6.91940e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66037e+03 -1.35860e+02 -2.84380e+03 1.00489e+02 -6.26844e+03 + Pressure (bar) + -5.05945e+03 + + Step Time + 950 950.00000 + + Step Time + 951 951.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.59609e+01 8.74453e+01 5.98132e+01 4.44896e+01 -6.91867e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66026e+03 -1.35738e+02 -2.84453e+03 1.00425e+02 -6.26932e+03 + Pressure (bar) + -5.08578e+03 + + Step Time + 952 952.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.64213e+01 8.76281e+01 5.97952e+01 4.44569e+01 -6.91938e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66036e+03 -1.35075e+02 -2.84630e+03 1.00427e+02 -6.26993e+03 + Pressure (bar) + -5.05518e+03 + + Step Time + 953 953.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.63124e+01 8.75400e+01 5.97716e+01 4.44550e+01 -6.91833e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66020e+03 -1.34927e+02 -2.84727e+03 1.00339e+02 -6.27090e+03 + Pressure (bar) + -5.09363e+03 + + Step Time + 954 954.00000 + + Step Time + 955 955.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.60197e+01 8.75326e+01 5.97715e+01 4.44433e+01 -6.91890e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66029e+03 -1.34731e+02 -2.84761e+03 1.00363e+02 -6.27142e+03 + Pressure (bar) + -5.06924e+03 + + Step Time + 956 956.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.66349e+01 8.76203e+01 5.97449e+01 4.44329e+01 -6.91811e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66016e+03 -1.34409e+02 -2.84901e+03 1.00283e+02 -6.27179e+03 + Pressure (bar) + -5.09945e+03 + + Step Time + 957 957.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.61557e+01 8.75939e+01 5.97488e+01 4.44198e+01 -6.91894e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66029e+03 -1.34206e+02 -2.84926e+03 1.00327e+02 -6.27242e+03 + Pressure (bar) + -5.06414e+03 + + Step Time + 958 958.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.71557e+01 8.77369e+01 5.97184e+01 4.44120e+01 -6.91783e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66012e+03 -1.33900e+02 -2.85075e+03 1.00226e+02 -6.27244e+03 + Pressure (bar) + -5.10782e+03 + + Step Time + 959 959.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.64090e+01 8.76830e+01 5.97281e+01 4.43966e+01 -6.91905e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66030e+03 -1.33684e+02 -2.85085e+03 1.00295e+02 -6.27324e+03 + Pressure (bar) + -5.05676e+03 + + Step Time + 960 960.00000 + + Step Time + 961 961.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.63336e+01 8.76207e+01 5.97086e+01 4.43937e+01 -6.91826e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66018e+03 -1.33544e+02 -2.85167e+03 1.00227e+02 -6.27402e+03 + Pressure (bar) + -5.08564e+03 + + Step Time + 962 962.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.66603e+01 8.77712e+01 5.97024e+01 4.43701e+01 -6.91909e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66030e+03 -1.33092e+02 -2.85269e+03 1.00252e+02 -6.27425e+03 + Pressure (bar) + -5.05177e+03 + + Step Time + 963 963.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.67132e+01 8.77119e+01 5.96765e+01 4.43679e+01 -6.91796e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66013e+03 -1.32930e+02 -2.85374e+03 1.00161e+02 -6.27509e+03 + Pressure (bar) + -5.09383e+03 + + Step Time + 964 964.00000 + + Step Time + 965 965.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.62694e+01 8.76758e+01 5.96785e+01 4.43571e+01 -6.91858e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66022e+03 -1.32758e+02 -2.85398e+03 1.00190e+02 -6.27571e+03 + Pressure (bar) + -5.06709e+03 + + Step Time + 966 966.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.71108e+01 8.78100e+01 5.96462e+01 4.43427e+01 -6.91771e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66008e+03 -1.32339e+02 -2.85571e+03 1.00100e+02 -6.27604e+03 + Pressure (bar) + -5.09990e+03 + + Step Time + 967 967.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.64046e+01 8.77407e+01 5.96523e+01 4.43301e+01 -6.91862e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66022e+03 -1.32153e+02 -2.85586e+03 1.00147e+02 -6.27687e+03 + Pressure (bar) + -5.06140e+03 + + Step Time + 968 968.00000 + + Step Time + 969 969.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.65684e+01 8.77421e+01 5.96341e+01 4.43246e+01 -6.91801e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66013e+03 -1.31972e+02 -2.85671e+03 1.00092e+02 -6.27737e+03 + Pressure (bar) + -5.08353e+03 + + Step Time + 970 970.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.65328e+01 8.77959e+01 5.96309e+01 4.43084e+01 -6.91863e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66022e+03 -1.31666e+02 -2.85737e+03 1.00112e+02 -6.27779e+03 + Pressure (bar) + -5.05737e+03 + + Step Time + 971 971.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.68588e+01 8.78138e+01 5.96076e+01 4.43032e+01 -6.91778e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66009e+03 -1.31462e+02 -2.85841e+03 1.00038e+02 -6.27826e+03 + Pressure (bar) + -5.08945e+03 + + Step Time + 972 972.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.67432e+01 8.78709e+01 5.96113e+01 4.42871e+01 -6.91870e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66022e+03 -1.31187e+02 -2.85882e+03 1.00082e+02 -6.27856e+03 + Pressure (bar) + -5.05155e+03 + + Step Time + 973 973.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.73538e+01 8.79218e+01 5.95818e+01 4.42833e+01 -6.91748e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66004e+03 -1.30973e+02 -2.86007e+03 9.99834e+01 -6.27887e+03 + Pressure (bar) + -5.09838e+03 + + Step Time + 974 974.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.71369e+01 8.79873e+01 5.95936e+01 4.42659e+01 -6.91885e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66024e+03 -1.30705e+02 -2.86025e+03 1.00057e+02 -6.27907e+03 + Pressure (bar) + -5.04322e+03 + + Step Time + 975 975.00000 + + Step Time + 976 976.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.66134e+01 8.78263e+01 5.95730e+01 4.42644e+01 -6.91798e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66011e+03 -1.30600e+02 -2.86099e+03 9.99873e+01 -6.28036e+03 + Pressure (bar) + -5.07403e+03 + + Step Time + 977 977.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.75033e+01 8.81275e+01 5.95363e+01 4.42103e+01 -6.91876e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66022e+03 -1.29443e+02 -2.86419e+03 9.99601e+01 -6.28143e+03 + Pressure (bar) + -5.03829e+03 + + Step Time + 978 978.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.70766e+01 8.79595e+01 5.95084e+01 4.42095e+01 -6.91750e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66003e+03 -1.29312e+02 -2.86519e+03 9.98629e+01 -6.28283e+03 + Pressure (bar) + -5.08356e+03 + + Step Time + 979 979.00000 + + Step Time + 980 980.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.68207e+01 8.79698e+01 5.95098e+01 4.41963e+01 -6.91820e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66013e+03 -1.29083e+02 -2.86556e+03 9.98919e+01 -6.28330e+03 + Pressure (bar) + -5.05373e+03 + + Step Time + 981 981.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.74304e+01 8.80430e+01 5.94830e+01 4.41891e+01 -6.91726e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65999e+03 -1.28820e+02 -2.86681e+03 9.98117e+01 -6.28358e+03 + Pressure (bar) + -5.08941e+03 + + Step Time + 982 982.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.70135e+01 8.80434e+01 5.94899e+01 4.41744e+01 -6.91828e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66014e+03 -1.28589e+02 -2.86703e+03 9.98621e+01 -6.28409e+03 + Pressure (bar) + -5.04693e+03 + + Step Time + 983 983.00000 + + Step Time + 984 984.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.69298e+01 8.79868e+01 5.94725e+01 4.41713e+01 -6.91762e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66004e+03 -1.28461e+02 -2.86774e+03 9.98079e+01 -6.28479e+03 + Pressure (bar) + -5.07114e+03 + + Step Time + 985 985.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.72111e+01 8.81240e+01 5.94582e+01 4.41428e+01 -6.91828e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66013e+03 -1.27876e+02 -2.86922e+03 9.98103e+01 -6.28540e+03 + Pressure (bar) + -5.04257e+03 + + Step Time + 986 986.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.72299e+01 8.80690e+01 5.94349e+01 4.41400e+01 -6.91731e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65998e+03 -1.27722e+02 -2.87014e+03 9.97356e+01 -6.28616e+03 + Pressure (bar) + -5.07786e+03 + + Step Time + 987 987.00000 + + Step Time + 988 988.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.69563e+01 8.80612e+01 5.94352e+01 4.41293e+01 -6.91784e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66006e+03 -1.27534e+02 -2.87047e+03 9.97555e+01 -6.28664e+03 + Pressure (bar) + -5.05547e+03 + + Step Time + 989 989.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.75120e+01 8.81426e+01 5.94075e+01 4.41170e+01 -6.91709e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65995e+03 -1.27181e+02 -2.87189e+03 9.96839e+01 -6.28707e+03 + Pressure (bar) + -5.08219e+03 + + Step Time + 990 990.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.70648e+01 8.81168e+01 5.94114e+01 4.41049e+01 -6.91786e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66006e+03 -1.26985e+02 -2.87213e+03 9.97183e+01 -6.28767e+03 + Pressure (bar) + -5.04984e+03 + + Step Time + 991 991.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.79502e+01 8.82437e+01 5.93802e+01 4.40951e+01 -6.91683e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65990e+03 -1.26655e+02 -2.87362e+03 9.96306e+01 -6.28779e+03 + Pressure (bar) + -5.08925e+03 + + Step Time + 992 992.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.72528e+01 8.81911e+01 5.93898e+01 4.40810e+01 -6.91795e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66007e+03 -1.26445e+02 -2.87373e+03 9.96860e+01 -6.28855e+03 + Pressure (bar) + -5.04242e+03 + + Step Time + 993 993.00000 + + Step Time + 994 994.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.72868e+01 8.81560e+01 5.93704e+01 4.40772e+01 -6.91722e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65996e+03 -1.26296e+02 -2.87452e+03 9.96280e+01 -6.28917e+03 + Pressure (bar) + -5.06882e+03 + + Step Time + 995 995.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.74427e+01 8.82635e+01 5.93659e+01 4.40562e+01 -6.91798e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66006e+03 -1.25889e+02 -2.87539e+03 9.96492e+01 -6.28949e+03 + Pressure (bar) + -5.03722e+03 + + Step Time + 996 996.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.76123e+01 8.82356e+01 5.93404e+01 4.40528e+01 -6.91694e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65991e+03 -1.25719e+02 -2.87640e+03 9.95702e+01 -6.29013e+03 + Pressure (bar) + -5.07573e+03 + + Step Time + 997 997.00000 + + Step Time + 998 998.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.72070e+01 8.82024e+01 5.93426e+01 4.40429e+01 -6.91751e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65999e+03 -1.25555e+02 -2.87662e+03 9.95941e+01 -6.29070e+03 + Pressure (bar) + -5.05126e+03 + + Step Time + 999 999.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.79689e+01 8.83283e+01 5.93073e+01 4.40248e+01 -6.91669e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65987e+03 -1.25064e+02 -2.87849e+03 9.95094e+01 -6.29120e+03 + Pressure (bar) + -5.08046e+03 + + Step Time + 1000 1000.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.73192e+01 8.82639e+01 5.93133e+01 4.40132e+01 -6.91752e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65999e+03 -1.24886e+02 -2.87863e+03 9.95484e+01 -6.29196e+03 + Pressure (bar) + -5.04503e+03 + + Step Time + 1001 1001.00000 + + Step Time + 1002 1002.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.75273e+01 8.82790e+01 5.92943e+01 4.40062e+01 -6.91696e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65990e+03 -1.24681e+02 -2.87951e+03 9.94986e+01 -6.29241e+03 + Pressure (bar) + -5.06528e+03 + + Step Time + 1003 1003.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.74174e+01 8.83119e+01 5.92924e+01 4.39918e+01 -6.91753e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65998e+03 -1.24410e+02 -2.88005e+03 9.95159e+01 -6.29284e+03 + Pressure (bar) + -5.04082e+03 + + Step Time + 1004 1004.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.77836e+01 8.83439e+01 5.92686e+01 4.39851e+01 -6.91673e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65986e+03 -1.24185e+02 -2.88110e+03 9.94505e+01 -6.29324e+03 + Pressure (bar) + -5.07014e+03 + + Step Time + 1005 1005.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.75716e+01 8.83740e+01 5.92724e+01 4.39703e+01 -6.91758e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65999e+03 -1.23931e+02 -2.88146e+03 9.94865e+01 -6.29362e+03 + Pressure (bar) + -5.03484e+03 + + Step Time + 1006 1006.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.82067e+01 8.84384e+01 5.92428e+01 4.39648e+01 -6.91646e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65982e+03 -1.23698e+02 -2.88269e+03 9.94004e+01 -6.29387e+03 + Pressure (bar) + -5.07805e+03 + + Step Time + 1007 1007.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.78545e+01 8.84670e+01 5.92540e+01 4.39487e+01 -6.91770e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.66000e+03 -1.23444e+02 -2.88286e+03 9.94613e+01 -6.29423e+03 + Pressure (bar) + -5.02700e+03 + + Step Time + 1008 1008.00000 + + Step Time + 1009 1009.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.75798e+01 8.83621e+01 5.92339e+01 4.39464e+01 -6.91690e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65988e+03 -1.23330e+02 -2.88358e+03 9.94014e+01 -6.29518e+03 + Pressure (bar) + -5.05565e+03 + + Step Time + 1010 1010.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.81361e+01 8.85759e+01 5.92118e+01 4.39067e+01 -6.91767e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65999e+03 -1.22503e+02 -2.88567e+03 9.93958e+01 -6.29585e+03 + Pressure (bar) + -5.02137e+03 + + Step Time + 1011 1011.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.79458e+01 8.84643e+01 5.91845e+01 4.39048e+01 -6.91652e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65982e+03 -1.22366e+02 -2.88663e+03 9.93132e+01 -6.29691e+03 + Pressure (bar) + -5.06315e+03 + + Step Time + 1012 1012.00000 + + Step Time + 1013 1013.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.76810e+01 8.84671e+01 5.91860e+01 4.38926e+01 -6.91715e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65991e+03 -1.22151e+02 -2.88696e+03 9.93367e+01 -6.29738e+03 + Pressure (bar) + -5.03597e+03 + + Step Time + 1014 1014.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.82551e+01 8.85393e+01 5.91584e+01 4.38835e+01 -6.91628e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65978e+03 -1.21864e+02 -2.88822e+03 9.92649e+01 -6.29768e+03 + Pressure (bar) + -5.06853e+03 + + Step Time + 1015 1015.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.78275e+01 8.85301e+01 5.91650e+01 4.38699e+01 -6.91722e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65991e+03 -1.21643e+02 -2.88844e+03 9.93062e+01 -6.29821e+03 + Pressure (bar) + -5.02961e+03 + + Step Time + 1016 1016.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.87653e+01 8.86513e+01 5.91320e+01 4.38630e+01 -6.91599e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65973e+03 -1.21367e+02 -2.88983e+03 9.92154e+01 -6.29821e+03 + Pressure (bar) + -5.07701e+03 + + Step Time + 1017 1017.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.81074e+01 8.86246e+01 5.91459e+01 4.38473e+01 -6.91735e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65993e+03 -1.21133e+02 -2.88987e+03 9.92808e+01 -6.29884e+03 + Pressure (bar) + -5.02079e+03 + + Step Time + 1018 1018.00000 + + Step Time + 1019 1019.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.79455e+01 8.85386e+01 5.91240e+01 4.38447e+01 -6.91648e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65980e+03 -1.21006e+02 -2.89066e+03 9.92180e+01 -6.29971e+03 + Pressure (bar) + -5.05233e+03 + + Step Time + 1020 1020.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.83866e+01 8.87224e+01 5.91171e+01 4.38174e+01 -6.91739e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65992e+03 -1.20462e+02 -2.89183e+03 9.92382e+01 -6.29985e+03 + Pressure (bar) + -5.01406e+03 + + Step Time + 1021 1021.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.83222e+01 8.86308e+01 5.90877e+01 4.38153e+01 -6.91614e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65974e+03 -1.20314e+02 -2.89286e+03 9.91519e+01 -6.30082e+03 + Pressure (bar) + -5.06031e+03 + + Step Time + 1022 1022.00000 + + Step Time + 1023 1023.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.79276e+01 8.86102e+01 5.90913e+01 4.38039e+01 -6.91683e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65984e+03 -1.20123e+02 -2.89309e+03 9.91793e+01 -6.30136e+03 + Pressure (bar) + -5.03065e+03 + + Step Time + 1024 1024.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.86913e+01 8.87189e+01 5.90596e+01 4.37924e+01 -6.91588e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65970e+03 -1.19777e+02 -2.89455e+03 9.91012e+01 -6.30158e+03 + Pressure (bar) + -5.06651e+03 + + Step Time + 1025 1025.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.80737e+01 8.86756e+01 5.90685e+01 4.37792e+01 -6.91690e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65985e+03 -1.19572e+02 -2.89467e+03 9.91466e+01 -6.30226e+03 + Pressure (bar) + -5.02383e+03 + + Step Time + 1026 1026.00000 + + Step Time + 1027 1027.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.81616e+01 8.86558e+01 5.90494e+01 4.37747e+01 -6.91624e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65974e+03 -1.19416e+02 -2.89544e+03 9.90963e+01 -6.30278e+03 + Pressure (bar) + -5.04805e+03 + + Step Time + 1028 1028.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.82215e+01 8.87377e+01 5.90451e+01 4.37551e+01 -6.91692e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65984e+03 -1.19035e+02 -2.89623e+03 9.91122e+01 -6.30315e+03 + Pressure (bar) + -5.01842e+03 + + Step Time + 1029 1029.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.84416e+01 8.87261e+01 5.90201e+01 4.37508e+01 -6.91597e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65970e+03 -1.18858e+02 -2.89719e+03 9.90442e+01 -6.30369e+03 + Pressure (bar) + -5.05375e+03 + + Step Time + 1030 1030.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.84608e+01 8.88201e+01 5.90254e+01 4.37330e+01 -6.91701e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65985e+03 -1.18542e+02 -2.89763e+03 9.90849e+01 -6.30381e+03 + Pressure (bar) + -5.01110e+03 + + Step Time + 1031 1031.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.89192e+01 8.88294e+01 5.89929e+01 4.37300e+01 -6.91565e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65965e+03 -1.18352e+02 -2.89881e+03 9.89929e+01 -6.30427e+03 + Pressure (bar) + -5.06293e+03 + + Step Time + 1032 1032.00000 + + Step Time + 1033 1033.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.81498e+01 8.87342e+01 5.89993e+01 4.37200e+01 -6.91641e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65976e+03 -1.18205e+02 -2.89888e+03 9.90256e+01 -6.30514e+03 + Pressure (bar) + -5.02969e+03 + + Step Time + 1034 1034.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.95166e+01 8.89823e+01 5.89433e+01 4.36875e+01 -6.91529e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65959e+03 -1.17370e+02 -2.90183e+03 9.89096e+01 -6.30566e+03 + Pressure (bar) + -5.06931e+03 + + Step Time + 1035 1035.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.82972e+01 8.88198e+01 5.89550e+01 4.36753e+01 -6.91640e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65975e+03 -1.17204e+02 -2.90179e+03 9.89599e+01 -6.30695e+03 + Pressure (bar) + -5.02118e+03 + + Step Time + 1036 1036.00000 + + Step Time + 1037 1037.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.87205e+01 8.88706e+01 5.89292e+01 4.36656e+01 -6.91566e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65964e+03 -1.16928e+02 -2.90293e+03 9.88986e+01 -6.30733e+03 + Pressure (bar) + -5.04801e+03 + + Step Time + 1038 1038.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.84065e+01 8.88734e+01 5.89336e+01 4.36527e+01 -6.91644e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65975e+03 -1.16705e+02 -2.90321e+03 9.89292e+01 -6.30778e+03 + Pressure (bar) + -5.01531e+03 + + Step Time + 1039 1039.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.90974e+01 8.89574e+01 5.89027e+01 4.36445e+01 -6.91540e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65959e+03 -1.16433e+02 -2.90448e+03 9.88522e+01 -6.30797e+03 + Pressure (bar) + -5.05437e+03 + + Step Time + 1040 1040.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.86025e+01 8.89484e+01 5.89135e+01 4.36299e+01 -6.91654e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65976e+03 -1.16201e+02 -2.90461e+03 9.89024e+01 -6.30849e+03 + Pressure (bar) + -5.00732e+03 + + Step Time + 1041 1041.00000 + + Step Time + 1042 1042.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.85391e+01 8.88922e+01 5.88936e+01 4.36264e+01 -6.91580e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65965e+03 -1.16072e+02 -2.90533e+03 9.88502e+01 -6.30916e+03 + Pressure (bar) + -5.03381e+03 + + Step Time + 1043 1043.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.88060e+01 8.90291e+01 5.88835e+01 4.35993e+01 -6.91654e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65975e+03 -1.15523e+02 -2.90656e+03 9.88588e+01 -6.30957e+03 + Pressure (bar) + -5.00111e+03 + + Step Time + 1044 1044.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.88404e+01 8.89714e+01 5.88567e+01 4.35960e+01 -6.91548e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65960e+03 -1.15371e+02 -2.90748e+03 9.87868e+01 -6.31032e+03 + Pressure (bar) + -5.03990e+03 + + Step Time + 1045 1045.00000 + + Step Time + 1046 1046.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.85388e+01 8.89611e+01 5.88588e+01 4.35853e+01 -6.91606e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65968e+03 -1.15182e+02 -2.90775e+03 9.88069e+01 -6.31078e+03 + Pressure (bar) + -5.01501e+03 + + Step Time + 1047 1047.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.91285e+01 8.90448e+01 5.88283e+01 4.35723e+01 -6.91525e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65955e+03 -1.14828e+02 -2.90914e+03 9.87392e+01 -6.31113e+03 + Pressure (bar) + -5.04462e+03 + + Step Time + 1048 1048.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.86485e+01 8.90176e+01 5.88349e+01 4.35601e+01 -6.91610e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65968e+03 -1.14629e+02 -2.90932e+03 9.87734e+01 -6.31171e+03 + Pressure (bar) + -5.00876e+03 + + Step Time + 1049 1049.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.95783e+01 8.91465e+01 5.88002e+01 4.35500e+01 -6.91497e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65951e+03 -1.14305e+02 -2.91077e+03 9.86902e+01 -6.31173e+03 + Pressure (bar) + -5.05196e+03 + + Step Time + 1050 1050.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.88457e+01 8.90952e+01 5.88134e+01 4.35356e+01 -6.91620e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65969e+03 -1.14089e+02 -2.91081e+03 9.87451e+01 -6.31247e+03 + Pressure (bar) + -5.00031e+03 + + Step Time + 1051 1051.00000 + + Step Time + 1052 1052.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.88696e+01 8.90529e+01 5.87915e+01 4.35316e+01 -6.91541e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65957e+03 -1.13945e+02 -2.91159e+03 9.86900e+01 -6.31308e+03 + Pressure (bar) + -5.02932e+03 + + Step Time + 1053 1053.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.90470e+01 8.91716e+01 5.87888e+01 4.35097e+01 -6.91624e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65969e+03 -1.13522e+02 -2.91240e+03 9.87107e+01 -6.31330e+03 + Pressure (bar) + -4.99371e+03 + + Step Time + 1054 1054.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.91993e+01 8.91324e+01 5.87599e+01 4.35061e+01 -6.91510e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65952e+03 -1.13359e+02 -2.91339e+03 9.86356e+01 -6.31395e+03 + Pressure (bar) + -5.03606e+03 + + Step Time + 1055 1055.00000 + + Step Time + 1056 1056.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.87840e+01 8.91017e+01 5.87637e+01 4.34959e+01 -6.91573e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65961e+03 -1.13189e+02 -2.91358e+03 9.86587e+01 -6.31450e+03 + Pressure (bar) + -5.00896e+03 + + Step Time + 1057 1057.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.95468e+01 8.92205e+01 5.87273e+01 4.34788e+01 -6.91484e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65948e+03 -1.12740e+02 -2.91527e+03 9.85821e+01 -6.31484e+03 + Pressure (bar) + -5.04107e+03 + + Step Time + 1058 1058.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.88957e+01 8.91629e+01 5.87359e+01 4.34668e+01 -6.91576e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65961e+03 -1.12554e+02 -2.91536e+03 9.86197e+01 -6.31556e+03 + Pressure (bar) + -5.00182e+03 + + Step Time + 1059 1059.00000 + + Step Time + 1060 1060.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.90830e+01 8.91688e+01 5.87158e+01 4.34604e+01 -6.91514e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65952e+03 -1.12366e+02 -2.91618e+03 9.85735e+01 -6.31597e+03 + Pressure (bar) + -5.02410e+03 + + Step Time + 1061 1061.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.90024e+01 8.92135e+01 5.87145e+01 4.34447e+01 -6.91578e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65961e+03 -1.12070e+02 -2.91672e+03 9.85902e+01 -6.31635e+03 + Pressure (bar) + -4.99695e+03 + + Step Time + 1062 1062.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.93368e+01 8.92325e+01 5.86888e+01 4.34382e+01 -6.91490e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65948e+03 -1.11864e+02 -2.91770e+03 9.85287e+01 -6.31673e+03 + Pressure (bar) + -5.02919e+03 + + Step Time + 1063 1063.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.91705e+01 8.92800e+01 5.86945e+01 4.34226e+01 -6.91585e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65961e+03 -1.11591e+02 -2.91804e+03 9.85633e+01 -6.31702e+03 + Pressure (bar) + -4.98982e+03 + + Step Time + 1064 1064.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.97581e+01 8.93252e+01 5.86618e+01 4.34173e+01 -6.91460e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65943e+03 -1.11377e+02 -2.91921e+03 9.84822e+01 -6.31728e+03 + Pressure (bar) + -5.03686e+03 + + Step Time + 1065 1065.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.94835e+01 8.93805e+01 5.86764e+01 4.34005e+01 -6.91599e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65963e+03 -1.11107e+02 -2.91932e+03 9.85409e+01 -6.31749e+03 + Pressure (bar) + -4.98046e+03 + + Step Time + 1066 1066.00000 + + Step Time + 1067 1067.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.91258e+01 8.92522e+01 5.86540e+01 4.33982e+01 -6.91510e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65950e+03 -1.11003e+02 -2.92003e+03 9.84837e+01 -6.31853e+03 + Pressure (bar) + -5.01213e+03 + + Step Time + 1068 1068.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.98025e+01 8.95099e+01 5.86206e+01 4.33453e+01 -6.91592e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65961e+03 -1.09901e+02 -2.92273e+03 9.84606e+01 -6.31942e+03 + Pressure (bar) + -4.97296e+03 + + Step Time + 1069 1069.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.95229e+01 8.93697e+01 5.85901e+01 4.33433e+01 -6.91463e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65942e+03 -1.09774e+02 -2.92368e+03 9.83815e+01 -6.32057e+03 + Pressure (bar) + -5.01916e+03 + + Step Time + 1070 1070.00000 + + Step Time + 1071 1071.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.92861e+01 8.93849e+01 5.85925e+01 4.33300e+01 -6.91534e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65952e+03 -1.09542e+02 -2.92399e+03 9.84039e+01 -6.32097e+03 + Pressure (bar) + -4.98872e+03 + + Step Time + 1072 1072.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.98225e+01 8.94412e+01 5.85635e+01 4.33217e+01 -6.91438e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65937e+03 -1.09286e+02 -2.92515e+03 9.83374e+01 -6.32123e+03 + Pressure (bar) + -5.02429e+03 + + Step Time + 1073 1073.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.94460e+01 8.94518e+01 5.85721e+01 4.33071e+01 -6.91543e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65953e+03 -1.09050e+02 -2.92532e+03 9.83772e+01 -6.32166e+03 + Pressure (bar) + -4.98080e+03 + + Step Time + 1074 1074.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.03265e+01 8.95496e+01 5.85364e+01 4.33008e+01 -6.91406e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65932e+03 -1.08801e+02 -2.92664e+03 9.82915e+01 -6.32167e+03 + Pressure (bar) + -5.03300e+03 + + Step Time + 1075 1075.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.97593e+01 8.95548e+01 5.85536e+01 4.32842e+01 -6.91559e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65955e+03 -1.08554e+02 -2.92662e+03 9.83551e+01 -6.32213e+03 + Pressure (bar) + -4.97070e+03 + + Step Time + 1076 1076.00000 + + Step Time + 1077 1077.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.95017e+01 8.94411e+01 5.85296e+01 4.32817e+01 -6.91462e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65940e+03 -1.08439e+02 -2.92739e+03 9.82948e+01 -6.32310e+03 + Pressure (bar) + -5.00575e+03 + + Step Time + 1078 1078.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.00728e+01 8.96664e+01 5.85187e+01 4.32479e+01 -6.91562e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65954e+03 -1.07775e+02 -2.92877e+03 9.83079e+01 -6.32319e+03 + Pressure (bar) + -4.96280e+03 + + Step Time + 1079 1079.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.98808e+01 8.95361e+01 5.84862e+01 4.32460e+01 -6.91422e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65933e+03 -1.07640e+02 -2.92978e+03 9.82247e+01 -6.32429e+03 + Pressure (bar) + -5.01396e+03 + + Step Time + 1080 1080.00000 + + Step Time + 1081 1081.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.95356e+01 8.95337e+01 5.84906e+01 4.32334e+01 -6.91500e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65945e+03 -1.07430e+02 -2.93000e+03 9.82507e+01 -6.32475e+03 + Pressure (bar) + -4.98086e+03 + + Step Time + 1082 1082.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.02319e+01 8.96180e+01 5.84586e+01 4.32236e+01 -6.91395e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65929e+03 -1.07139e+02 -2.93128e+03 9.81800e+01 -6.32491e+03 + Pressure (bar) + -5.02007e+03 + + Step Time + 1083 1083.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.96985e+01 8.96032e+01 5.84692e+01 4.32093e+01 -6.91510e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65946e+03 -1.06918e+02 -2.93137e+03 9.82229e+01 -6.32545e+03 + Pressure (bar) + -4.97243e+03 + + Step Time + 1084 1084.00000 + + Step Time + 1085 1085.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.97105e+01 8.95610e+01 5.84490e+01 4.32053e+01 -6.91436e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65935e+03 -1.06783e+02 -2.93208e+03 9.81764e+01 -6.32602e+03 + Pressure (bar) + -4.99939e+03 + + Step Time + 1086 1086.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.98712e+01 8.96757e+01 5.84412e+01 4.31804e+01 -6.91511e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65945e+03 -1.06303e+02 -2.93305e+03 9.81852e+01 -6.32637e+03 + Pressure (bar) + -4.96633e+03 + + Step Time + 1087 1087.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.99869e+01 8.96327e+01 5.84143e+01 4.31765e+01 -6.91405e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65929e+03 -1.06146e+02 -2.93397e+03 9.81209e+01 -6.32699e+03 + Pressure (bar) + -5.00552e+03 + + Step Time + 1088 1088.00000 + + Step Time + 1089 1089.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.96783e+01 8.96217e+01 5.84164e+01 4.31660e+01 -6.91463e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65938e+03 -1.05969e+02 -2.93419e+03 9.81380e+01 -6.32743e+03 + Pressure (bar) + -4.98052e+03 + + Step Time + 1090 1090.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.02595e+01 8.97040e+01 5.83840e+01 4.31508e+01 -6.91380e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65925e+03 -1.05582e+02 -2.93562e+03 9.80734e+01 -6.32780e+03 + Pressure (bar) + -5.00961e+03 + + Step Time + 1091 1091.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.97746e+01 8.96771e+01 5.83904e+01 4.31387e+01 -6.91466e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65938e+03 -1.05392e+02 -2.93576e+03 9.81032e+01 -6.32835e+03 + Pressure (bar) + -4.97360e+03 + + Step Time + 1092 1092.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.06743e+01 8.97988e+01 5.83546e+01 4.31269e+01 -6.91351e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65921e+03 -1.05050e+02 -2.93721e+03 9.80264e+01 -6.32840e+03 + Pressure (bar) + -5.01646e+03 + + Step Time + 1093 1093.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.99401e+01 8.97497e+01 5.83675e+01 4.31127e+01 -6.91476e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65939e+03 -1.04842e+02 -2.93721e+03 9.80736e+01 -6.32911e+03 + Pressure (bar) + -4.96458e+03 + + Step Time + 1094 1094.00000 + + Step Time + 1095 1095.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.00230e+01 8.97179e+01 5.83456e+01 4.31082e+01 -6.91396e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65927e+03 -1.04693e+02 -2.93798e+03 9.80237e+01 -6.32964e+03 + Pressure (bar) + -4.99368e+03 + + Step Time + 1096 1096.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.01133e+01 8.98194e+01 5.83435e+01 4.30872e+01 -6.91480e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65939e+03 -1.04304e+02 -2.93866e+03 9.80419e+01 -6.32986e+03 + Pressure (bar) + -4.95766e+03 + + Step Time + 1097 1097.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.03279e+01 8.97909e+01 5.83146e+01 4.30831e+01 -6.91365e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65922e+03 -1.04137e+02 -2.93963e+03 9.79743e+01 -6.33041e+03 + Pressure (bar) + -4.99981e+03 + + Step Time + 1098 1098.00000 + + Step Time + 1099 1099.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.99208e+01 8.97629e+01 5.83184e+01 4.30731e+01 -6.91429e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65931e+03 -1.03975e+02 -2.93979e+03 9.79942e+01 -6.33091e+03 + Pressure (bar) + -4.97260e+03 + + Step Time + 1100 1100.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.06543e+01 8.98758e+01 5.82797e+01 4.30532e+01 -6.91338e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65917e+03 -1.03486e+02 -2.94152e+03 9.79207e+01 -6.33130e+03 + Pressure (bar) + -5.00448e+03 + + Step Time + 1101 1101.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.00216e+01 8.98234e+01 5.82879e+01 4.30414e+01 -6.91431e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65930e+03 -1.03308e+02 -2.94159e+03 9.79537e+01 -6.33198e+03 + Pressure (bar) + -4.96508e+03 + + Step Time + 1102 1102.00000 + + Step Time + 1103 1103.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.02306e+01 8.98332e+01 5.82673e+01 4.30340e+01 -6.91369e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65921e+03 -1.03111e+02 -2.94240e+03 9.79107e+01 -6.33236e+03 + Pressure (bar) + -4.98717e+03 + + Step Time + 1104 1104.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.01133e+01 8.98710e+01 5.82663e+01 4.30188e+01 -6.91432e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65930e+03 -1.02836e+02 -2.94286e+03 9.79245e+01 -6.33272e+03 + Pressure (bar) + -4.95985e+03 + + Step Time + 1105 1105.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.04650e+01 8.98921e+01 5.82402e+01 4.30115e+01 -6.91344e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65917e+03 -1.02623e+02 -2.94383e+03 9.78683e+01 -6.33306e+03 + Pressure (bar) + -4.99214e+03 + + Step Time + 1106 1106.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.02579e+01 8.99328e+01 5.82457e+01 4.29961e+01 -6.91439e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65931e+03 -1.02364e+02 -2.94410e+03 9.78981e+01 -6.33336e+03 + Pressure (bar) + -4.95278e+03 + + Step Time + 1107 1107.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.08508e+01 8.99771e+01 5.82130e+01 4.29900e+01 -6.91314e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65912e+03 -1.02145e+02 -2.94526e+03 9.78247e+01 -6.33358e+03 + Pressure (bar) + -4.99983e+03 + + Step Time + 1108 1108.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.05247e+01 9.00244e+01 5.82268e+01 4.29732e+01 -6.91453e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65932e+03 -1.01886e+02 -2.94533e+03 9.78760e+01 -6.33383e+03 + Pressure (bar) + -4.94325e+03 + + Step Time + 1109 1109.00000 + + Step Time + 1110 1110.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.02683e+01 8.99153e+01 5.82048e+01 4.29706e+01 -6.91364e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65919e+03 -1.01780e+02 -2.94602e+03 9.78239e+01 -6.33472e+03 + Pressure (bar) + -4.97485e+03 + + Step Time + 1111 1111.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.08060e+01 9.01403e+01 5.81759e+01 4.29223e+01 -6.91448e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65930e+03 -1.00816e+02 -2.94824e+03 9.78060e+01 -6.33542e+03 + Pressure (bar) + -4.93471e+03 + + Step Time + 1112 1112.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.06195e+01 9.00177e+01 5.81459e+01 4.29200e+01 -6.91320e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65911e+03 -1.00688e+02 -2.94915e+03 9.77347e+01 -6.33643e+03 + Pressure (bar) + -4.98112e+03 + + Step Time + 1113 1113.00000 + + Step Time + 1114 1114.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.03842e+01 9.00344e+01 5.81480e+01 4.29067e+01 -6.91391e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65922e+03 -1.00463e+02 -2.94944e+03 9.77535e+01 -6.33680e+03 + Pressure (bar) + -4.95067e+03 + + Step Time + 1115 1115.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.08937e+01 9.00838e+01 5.81189e+01 4.28978e+01 -6.91295e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65907e+03 -1.00208e+02 -2.95055e+03 9.76930e+01 -6.33706e+03 + Pressure (bar) + -4.98593e+03 + + Step Time + 1116 1116.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.05249e+01 9.00972e+01 5.81269e+01 4.28833e+01 -6.91399e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65922e+03 -9.99777e+01 -2.95070e+03 9.77266e+01 -6.33746e+03 + Pressure (bar) + -4.94252e+03 + + Step Time + 1117 1117.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.13472e+01 9.01812e+01 5.80914e+01 4.28762e+01 -6.91262e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65902e+03 -9.97307e+01 -2.95197e+03 9.76487e+01 -6.33749e+03 + Pressure (bar) + -4.99403e+03 + + Step Time + 1118 1118.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.07960e+01 9.01920e+01 5.81077e+01 4.28597e+01 -6.91415e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65924e+03 -9.94899e+01 -2.95193e+03 9.77042e+01 -6.33792e+03 + Pressure (bar) + -4.93204e+03 + + Step Time + 1119 1119.00000 + + Step Time + 1120 1120.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.06062e+01 9.00906e+01 5.80840e+01 4.28569e+01 -6.91318e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65910e+03 -9.93754e+01 -2.95267e+03 9.76497e+01 -6.33877e+03 + Pressure (bar) + -4.96681e+03 + + Step Time + 1121 1121.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.10775e+01 9.02970e+01 5.80722e+01 4.28227e+01 -6.91418e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65924e+03 -9.87289e+01 -2.95396e+03 9.76573e+01 -6.33891e+03 + Pressure (bar) + -4.92347e+03 + + Step Time + 1122 1122.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.09535e+01 9.01790e+01 5.80401e+01 4.28205e+01 -6.91278e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65903e+03 -9.85962e+01 -2.95493e+03 9.75828e+01 -6.33990e+03 + Pressure (bar) + -4.97428e+03 + + Step Time + 1123 1123.00000 + + Step Time + 1124 1124.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.06284e+01 9.01813e+01 5.80441e+01 4.28078e+01 -6.91356e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65914e+03 -9.83908e+01 -2.95513e+03 9.76048e+01 -6.34031e+03 + Pressure (bar) + -4.94154e+03 + + Step Time + 1125 1125.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.12701e+01 9.02529e+01 5.80121e+01 4.27975e+01 -6.91251e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65899e+03 -9.81057e+01 -2.95636e+03 9.75399e+01 -6.34049e+03 + Pressure (bar) + -4.98002e+03 + + Step Time + 1126 1126.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.07734e+01 9.02472e+01 5.80220e+01 4.27831e+01 -6.91365e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65915e+03 -9.78894e+01 -2.95642e+03 9.75776e+01 -6.34098e+03 + Pressure (bar) + -4.93291e+03 + + Step Time + 1127 1127.00000 + + Step Time + 1128 1128.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.08034e+01 9.02076e+01 5.80021e+01 4.27788e+01 -6.91291e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65904e+03 -9.77576e+01 -2.95710e+03 9.75347e+01 -6.34149e+03 + Pressure (bar) + -4.95942e+03 + + Step Time + 1129 1129.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.09302e+01 9.03166e+01 5.79930e+01 4.27531e+01 -6.91366e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65915e+03 -9.72802e+01 -2.95804e+03 9.75391e+01 -6.34185e+03 + Pressure (bar) + -4.92648e+03 + + Step Time + 1130 1130.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.10574e+01 9.02747e+01 5.79664e+01 4.27489e+01 -6.91261e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65899e+03 -9.71280e+01 -2.95891e+03 9.74815e+01 -6.34242e+03 + Pressure (bar) + -4.96516e+03 + + Step Time + 1131 1131.00000 + + Step Time + 1132 1132.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.07746e+01 9.02697e+01 5.79681e+01 4.27383e+01 -6.91318e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65907e+03 -9.69527e+01 -2.95912e+03 9.74954e+01 -6.34281e+03 + Pressure (bar) + -4.94014e+03 + + Step Time + 1133 1133.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.13019e+01 9.03396e+01 5.79360e+01 4.27230e+01 -6.91236e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65895e+03 -9.65842e+01 -2.96046e+03 9.74362e+01 -6.34317e+03 + Pressure (bar) + -4.96870e+03 + + Step Time + 1134 1134.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.08623e+01 9.03229e+01 5.79418e+01 4.27108e+01 -6.91321e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65907e+03 -9.63966e+01 -2.96058e+03 9.74612e+01 -6.34366e+03 + Pressure (bar) + -4.93306e+03 + + Step Time + 1135 1135.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.16714e+01 9.04249e+01 5.79064e+01 4.26988e+01 -6.91208e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65890e+03 -9.60697e+01 -2.96195e+03 9.73910e+01 -6.34374e+03 + Pressure (bar) + -4.97499e+03 + + Step Time + 1136 1136.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.10104e+01 9.03918e+01 5.79184e+01 4.26846e+01 -6.91331e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65908e+03 -9.58658e+01 -2.96194e+03 9.74318e+01 -6.34436e+03 + Pressure (bar) + -4.92374e+03 + + Step Time + 1137 1137.00000 + + Step Time + 1138 1138.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.10960e+01 9.03598e+01 5.78969e+01 4.26799e+01 -6.91251e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65896e+03 -9.57226e+01 -2.96267e+03 9.73867e+01 -6.34485e+03 + Pressure (bar) + -4.95259e+03 + + Step Time + 1139 1139.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.11671e+01 9.04589e+01 5.78932e+01 4.26580e+01 -6.91335e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65908e+03 -9.53299e+01 -2.96334e+03 9.73994e+01 -6.34509e+03 + Pressure (bar) + -4.91677e+03 + + Step Time + 1140 1140.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.13710e+01 9.04267e+01 5.78648e+01 4.26535e+01 -6.91221e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65891e+03 -9.51693e+01 -2.96427e+03 9.73384e+01 -6.34560e+03 + Pressure (bar) + -4.95891e+03 + + Step Time + 1141 1141.00000 + + Step Time + 1142 1142.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.10084e+01 9.04088e+01 5.78679e+01 4.26433e+01 -6.91284e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65900e+03 -9.50085e+01 -2.96441e+03 9.73553e+01 -6.34605e+03 + Pressure (bar) + -4.93185e+03 + + Step Time + 1143 1143.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.16599e+01 9.05032e+01 5.78306e+01 4.26241e+01 -6.91194e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65887e+03 -9.45619e+01 -2.96598e+03 9.72883e+01 -6.34642e+03 + Pressure (bar) + -4.96286e+03 + + Step Time + 1144 1144.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.11006e+01 9.04669e+01 5.78381e+01 4.26122e+01 -6.91286e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65900e+03 -9.43854e+01 -2.96604e+03 9.73161e+01 -6.34700e+03 + Pressure (bar) + -4.92409e+03 + + Step Time + 1145 1145.00000 + + Step Time + 1146 1146.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.12867e+01 9.04711e+01 5.78180e+01 4.26049e+01 -6.91225e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65891e+03 -9.42023e+01 -2.96680e+03 9.72774e+01 -6.34736e+03 + Pressure (bar) + -4.94578e+03 + + Step Time + 1147 1147.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.11858e+01 9.05137e+01 5.78156e+01 4.25889e+01 -6.91288e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65900e+03 -9.39213e+01 -2.96726e+03 9.72871e+01 -6.34770e+03 + Pressure (bar) + -4.91837e+03 + + Step Time + 1148 1148.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.14984e+01 9.05257e+01 5.77902e+01 4.25816e+01 -6.91200e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65887e+03 -9.37216e+01 -2.96817e+03 9.72365e+01 -6.34804e+03 + Pressure (bar) + -4.94995e+03 + + Step Time + 1149 1149.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.13179e+01 9.05732e+01 5.77943e+01 4.25656e+01 -6.91294e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65900e+03 -9.34612e+01 -2.96843e+03 9.72606e+01 -6.34830e+03 + Pressure (bar) + -4.91093e+03 + + Step Time + 1150 1150.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.18396e+01 9.06013e+01 5.77623e+01 4.25593e+01 -6.91170e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65882e+03 -9.32550e+01 -2.96952e+03 9.71938e+01 -6.34855e+03 + Pressure (bar) + -4.95716e+03 + + Step Time + 1151 1151.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.15577e+01 9.06597e+01 5.77746e+01 4.25422e+01 -6.91308e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65902e+03 -9.29981e+01 -2.96959e+03 9.72373e+01 -6.34875e+03 + Pressure (bar) + -4.90104e+03 + + Step Time + 1152 1152.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.24382e+01 9.07225e+01 5.77338e+01 4.25379e+01 -6.91132e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65876e+03 -9.27949e+01 -2.97090e+03 9.71491e+01 -6.34878e+03 + Pressure (bar) + -4.96828e+03 + + Step Time + 1153 1153.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.20411e+01 9.08027e+01 5.77574e+01 4.25188e+01 -6.91333e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65905e+03 -9.25308e+01 -2.97070e+03 9.72197e+01 -6.34886e+03 + Pressure (bar) + -4.88772e+03 + + Step Time + 1154 1154.00000 + + Step Time + 1155 1155.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.14182e+01 9.05900e+01 5.77287e+01 4.25170e+01 -6.91207e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65886e+03 -9.24366e+01 -2.97151e+03 9.71556e+01 -6.35031e+03 + Pressure (bar) + -4.93242e+03 + + Step Time + 1156 1156.00000 + + Step Time + 1157 1157.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.15090e+01 9.06874e+01 5.77144e+01 4.24889e+01 -6.91271e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65895e+03 -9.19243e+01 -2.97257e+03 9.71504e+01 -6.35080e+03 + Pressure (bar) + -4.90272e+03 + + Step Time + 1158 1158.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.16350e+01 9.06532e+01 5.76903e+01 4.24842e+01 -6.91177e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65881e+03 -9.17757e+01 -2.97337e+03 9.71003e+01 -6.35130e+03 + Pressure (bar) + -4.93662e+03 + + Step Time + 1159 1159.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.16914e+01 9.07605e+01 5.76907e+01 4.24632e+01 -6.91278e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65895e+03 -9.14240e+01 -2.97384e+03 9.71210e+01 -6.35141e+03 + Pressure (bar) + -4.89471e+03 + + Step Time + 1160 1160.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.19642e+01 9.07275e+01 5.76591e+01 4.24591e+01 -6.91144e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65876e+03 -9.12616e+01 -2.97485e+03 9.70539e+01 -6.35192e+03 + Pressure (bar) + -4.94442e+03 + + Step Time + 1161 1161.00000 + + Step Time + 1162 1162.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.14778e+01 9.06931e+01 5.76640e+01 4.24486e+01 -6.91219e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65886e+03 -9.11082e+01 -2.97492e+03 9.70745e+01 -6.35245e+03 + Pressure (bar) + -4.91258e+03 + + Step Time + 1163 1163.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.23188e+01 9.08176e+01 5.76212e+01 4.24267e+01 -6.91114e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65871e+03 -9.06096e+01 -2.97668e+03 9.69997e+01 -6.35273e+03 + Pressure (bar) + -4.94934e+03 + + Step Time + 1164 1164.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.15799e+01 9.07581e+01 5.76310e+01 4.24141e+01 -6.91223e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65886e+03 -9.04384e+01 -2.97665e+03 9.70323e+01 -6.35345e+03 + Pressure (bar) + -4.90359e+03 + + Step Time + 1165 1165.00000 + + Step Time + 1166 1166.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.18155e+01 9.07646e+01 5.76087e+01 4.24065e+01 -6.91151e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65876e+03 -9.02478e+01 -2.97746e+03 9.69899e+01 -6.35379e+03 + Pressure (bar) + -4.92924e+03 + + Step Time + 1167 1167.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.16757e+01 9.08086e+01 5.76086e+01 4.23906e+01 -6.91226e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65886e+03 -8.99857e+01 -2.97782e+03 9.70042e+01 -6.35409e+03 + Pressure (bar) + -4.89714e+03 + + Step Time + 1168 1168.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.20643e+01 9.08246e+01 5.75807e+01 4.23835e+01 -6.91124e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65871e+03 -8.97839e+01 -2.97879e+03 9.69492e+01 -6.35439e+03 + Pressure (bar) + -4.93441e+03 + + Step Time + 1169 1169.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.18343e+01 9.08759e+01 5.75875e+01 4.23670e+01 -6.91236e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65887e+03 -8.95322e+01 -2.97895e+03 9.69788e+01 -6.35463e+03 + Pressure (bar) + -4.88847e+03 + + Step Time + 1170 1170.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.24809e+01 9.09129e+01 5.75522e+01 4.23613e+01 -6.91090e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65866e+03 -8.93288e+01 -2.98011e+03 9.69066e+01 -6.35480e+03 + Pressure (bar) + -4.94325e+03 + + Step Time + 1171 1171.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.21408e+01 9.09795e+01 5.75682e+01 4.23433e+01 -6.91254e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65889e+03 -8.90756e+01 -2.98006e+03 9.69576e+01 -6.35496e+03 + Pressure (bar) + -4.87706e+03 + + Step Time + 1172 1172.00000 + + Step Time + 1173 1173.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.18149e+01 9.08429e+01 5.75443e+01 4.23409e+01 -6.91150e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65874e+03 -8.89782e+01 -2.98077e+03 9.69061e+01 -6.35595e+03 + Pressure (bar) + -4.91398e+03 + + Step Time + 1174 1174.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.24677e+01 9.11134e+01 5.75096e+01 4.22848e+01 -6.91249e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65887e+03 -8.79475e+01 -2.98301e+03 9.68817e+01 -6.35649e+03 + Pressure (bar) + -4.86748e+03 + + Step Time + 1175 1175.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.21856e+01 9.09517e+01 5.74770e+01 4.22829e+01 -6.91099e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65865e+03 -8.78321e+01 -2.98396e+03 9.68111e+01 -6.35765e+03 + Pressure (bar) + -4.92113e+03 + + Step Time + 1176 1176.00000 + + Step Time + 1177 1177.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.19504e+01 9.09806e+01 5.74794e+01 4.22683e+01 -6.91183e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65877e+03 -8.76055e+01 -2.98418e+03 9.68289e+01 -6.35797e+03 + Pressure (bar) + -4.88581e+03 + + Step Time + 1178 1178.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.24699e+01 9.10174e+01 5.74490e+01 4.22600e+01 -6.91072e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65861e+03 -8.73807e+01 -2.98525e+03 9.67711e+01 -6.35818e+03 + Pressure (bar) + -4.92685e+03 + + Step Time + 1179 1179.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.21128e+01 9.10507e+01 5.74581e+01 4.22441e+01 -6.91194e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65879e+03 -8.71509e+01 -2.98532e+03 9.68040e+01 -6.35849e+03 + Pressure (bar) + -4.87676e+03 + + Step Time + 1180 1180.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.29505e+01 9.11170e+01 5.74205e+01 4.22380e+01 -6.91036e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65855e+03 -8.69328e+01 -2.98656e+03 9.67282e+01 -6.35850e+03 + Pressure (bar) + -4.93626e+03 + + Step Time + 1181 1181.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.24369e+01 9.11602e+01 5.74388e+01 4.22200e+01 -6.91215e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65881e+03 -8.66936e+01 -2.98641e+03 9.67822e+01 -6.35879e+03 + Pressure (bar) + -4.86467e+03 + + Step Time + 1182 1182.00000 + + Step Time + 1183 1183.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.21352e+01 9.10211e+01 5.74134e+01 4.22176e+01 -6.91102e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65864e+03 -8.65927e+01 -2.98716e+03 9.67294e+01 -6.35979e+03 + Pressure (bar) + -4.90473e+03 + + Step Time + 1184 1184.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.27731e+01 9.12854e+01 5.73949e+01 4.21750e+01 -6.91218e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65880e+03 -8.58425e+01 -2.98860e+03 9.67271e+01 -6.35980e+03 + Pressure (bar) + -4.85455e+03 + + Step Time + 1185 1185.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.25026e+01 9.11160e+01 5.73605e+01 4.21733e+01 -6.91056e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65857e+03 -8.57258e+01 -2.98960e+03 9.66539e+01 -6.36100e+03 + Pressure (bar) + -4.91315e+03 + + Step Time + 1186 1186.00000 + + Step Time + 1187 1187.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.22010e+01 9.11372e+01 5.73646e+01 4.21591e+01 -6.91147e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65870e+03 -8.55139e+01 -2.98975e+03 9.66741e+01 -6.36134e+03 + Pressure (bar) + -4.87496e+03 + + Step Time + 1188 1188.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.28234e+01 9.11876e+01 5.73324e+01 4.21506e+01 -6.91026e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65852e+03 -8.52776e+01 -2.99088e+03 9.66129e+01 -6.36148e+03 + Pressure (bar) + -4.91971e+03 + + Step Time + 1189 1189.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.23740e+01 9.12109e+01 5.73431e+01 4.21347e+01 -6.91160e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65871e+03 -8.50576e+01 -2.99088e+03 9.66490e+01 -6.36185e+03 + Pressure (bar) + -4.86501e+03 + + Step Time + 1190 1190.00000 + + Step Time + 1191 1191.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.23241e+01 9.11431e+01 5.73224e+01 4.21311e+01 -6.91074e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65859e+03 -8.49466e+01 -2.99153e+03 9.66075e+01 -6.36245e+03 + Pressure (bar) + -4.89589e+03 + + Step Time + 1192 1192.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.25693e+01 9.12975e+01 5.73054e+01 4.20966e+01 -6.91161e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65870e+03 -8.43463e+01 -2.99272e+03 9.66012e+01 -6.36281e+03 + Pressure (bar) + -4.85700e+03 + + Step Time + 1193 1193.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.25915e+01 9.12167e+01 5.72776e+01 4.20932e+01 -6.91037e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65852e+03 -8.42170e+01 -2.99358e+03 9.65445e+01 -6.36351e+03 + Pressure (bar) + -4.90193e+03 + + Step Time + 1194 1194.00000 + + Step Time + 1195 1195.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.23359e+01 9.12286e+01 5.72787e+01 4.20808e+01 -6.91105e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65862e+03 -8.40285e+01 -2.99378e+03 9.65570e+01 -6.36385e+03 + Pressure (bar) + -4.87306e+03 + + Step Time + 1196 1196.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.28232e+01 9.12748e+01 5.72491e+01 4.20693e+01 -6.91012e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65848e+03 -8.37579e+01 -2.99487e+03 9.65046e+01 -6.36410e+03 + Pressure (bar) + -4.90636e+03 + + Step Time + 1197 1197.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.24336e+01 9.12841e+01 5.72549e+01 4.20554e+01 -6.91112e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65862e+03 -8.35606e+01 -2.99495e+03 9.65280e+01 -6.36449e+03 + Pressure (bar) + -4.86520e+03 + + Step Time + 1198 1198.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.31908e+01 9.13554e+01 5.72202e+01 4.20462e+01 -6.90981e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65843e+03 -8.33080e+01 -2.99616e+03 9.64634e+01 -6.36454e+03 + Pressure (bar) + -4.91399e+03 + + Step Time + 1199 1199.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.26174e+01 9.13620e+01 5.72329e+01 4.20302e+01 -6.91127e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65864e+03 -8.30981e+01 -2.99609e+03 9.65023e+01 -6.36499e+03 + Pressure (bar) + -4.85463e+03 + + Step Time + 1200 1200.00000 + + Step Time + 1201 1201.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.25897e+01 9.12935e+01 5.72108e+01 4.20266e+01 -6.91034e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65850e+03 -8.29831e+01 -2.99678e+03 9.64591e+01 -6.36560e+03 + Pressure (bar) + -4.88810e+03 + + Step Time + 1202 1202.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.28197e+01 9.14468e+01 5.72001e+01 4.19965e+01 -6.91131e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65864e+03 -8.24807e+01 -2.99766e+03 9.64616e+01 -6.36577e+03 + Pressure (bar) + -4.84607e+03 + + Step Time + 1203 1203.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.28716e+01 9.13648e+01 5.71707e+01 4.19933e+01 -6.90997e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65844e+03 -8.23493e+01 -2.99857e+03 9.64024e+01 -6.36647e+03 + Pressure (bar) + -4.89478e+03 + + Step Time + 1204 1204.00000 + + Step Time + 1205 1205.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.25578e+01 9.13691e+01 5.71731e+01 4.19812e+01 -6.91071e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65855e+03 -8.21725e+01 -2.99871e+03 9.64171e+01 -6.36685e+03 + Pressure (bar) + -4.86362e+03 + + Step Time + 1206 1206.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.31322e+01 9.14284e+01 5.71411e+01 4.19686e+01 -6.90971e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65840e+03 -8.18826e+01 -2.99989e+03 9.63614e+01 -6.36705e+03 + Pressure (bar) + -4.89996e+03 + + Step Time + 1207 1207.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.26606e+01 9.14273e+01 5.71483e+01 4.19547e+01 -6.91079e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65856e+03 -8.16938e+01 -2.99991e+03 9.63873e+01 -6.36750e+03 + Pressure (bar) + -4.85522e+03 + + Step Time + 1208 1208.00000 + + Step Time + 1209 1209.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.27546e+01 9.14014e+01 5.71294e+01 4.19496e+01 -6.91008e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65845e+03 -8.15633e+01 -3.00055e+03 9.63517e+01 -6.36789e+03 + Pressure (bar) + -4.88072e+03 + + Step Time + 1210 1210.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.27763e+01 9.14867e+01 5.71201e+01 4.19261e+01 -6.91081e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65855e+03 -8.11768e+01 -3.00124e+03 9.63521e+01 -6.36822e+03 + Pressure (bar) + -4.84899e+03 + + Step Time + 1211 1211.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.29632e+01 9.14575e+01 5.70952e+01 4.19209e+01 -6.90979e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65840e+03 -8.10286e+01 -3.00205e+03 9.63045e+01 -6.36865e+03 + Pressure (bar) + -4.88576e+03 + + Step Time + 1212 1212.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.29486e+01 9.15587e+01 5.70968e+01 4.19009e+01 -6.91090e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65856e+03 -8.07243e+01 -3.00237e+03 9.63244e+01 -6.36874e+03 + Pressure (bar) + -4.84037e+03 + + Step Time + 1213 1213.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.32989e+01 9.15304e+01 5.70645e+01 4.18965e+01 -6.90945e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65835e+03 -8.05658e+01 -3.00339e+03 9.62611e+01 -6.36916e+03 + Pressure (bar) + -4.89415e+03 + + Step Time + 1214 1214.00000 + + Step Time + 1215 1215.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.27613e+01 9.14923e+01 5.70696e+01 4.18860e+01 -6.91027e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65846e+03 -8.04280e+01 -3.00340e+03 9.62794e+01 -6.36972e+03 + Pressure (bar) + -4.86002e+03 + + Step Time + 1216 1216.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.36669e+01 9.16257e+01 5.70219e+01 4.18601e+01 -6.90912e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65829e+03 -7.98917e+01 -3.00527e+03 9.62034e+01 -6.36999e+03 + Pressure (bar) + -4.89946e+03 + + Step Time + 1217 1217.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.28598e+01 9.15620e+01 5.70319e+01 4.18473e+01 -6.91031e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65846e+03 -7.97361e+01 -3.00517e+03 9.62328e+01 -6.37074e+03 + Pressure (bar) + -4.85026e+03 + + Step Time + 1218 1218.00000 + + Step Time + 1219 1219.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.31298e+01 9.15705e+01 5.70086e+01 4.18390e+01 -6.90953e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65835e+03 -7.95456e+01 -3.00599e+03 9.61923e+01 -6.37105e+03 + Pressure (bar) + -4.87792e+03 + + Step Time + 1220 1220.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.29479e+01 9.16121e+01 5.70090e+01 4.18235e+01 -6.91036e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65846e+03 -7.93143e+01 -3.00624e+03 9.62053e+01 -6.37133e+03 + Pressure (bar) + -4.84334e+03 + + Step Time + 1221 1221.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.33809e+01 9.16292e+01 5.69802e+01 4.18159e+01 -6.90925e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65830e+03 -7.91180e+01 -3.00721e+03 9.61531e+01 -6.37158e+03 + Pressure (bar) + -4.88378e+03 + + Step Time + 1222 1222.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.31012e+01 9.16802e+01 5.69872e+01 4.17994e+01 -6.91047e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65847e+03 -7.88901e+01 -3.00729e+03 9.61798e+01 -6.37181e+03 + Pressure (bar) + -4.83428e+03 + + Step Time + 1223 1223.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.38014e+01 9.17168e+01 5.69512e+01 4.17935e+01 -6.90890e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65824e+03 -7.86957e+01 -3.00845e+03 9.61115e+01 -6.37193e+03 + Pressure (bar) + -4.89311e+03 + + Step Time + 1224 1224.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.34015e+01 9.17851e+01 5.69673e+01 4.17752e+01 -6.91067e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65850e+03 -7.84635e+01 -3.00831e+03 9.61579e+01 -6.37209e+03 + Pressure (bar) + -4.82202e+03 + + Step Time + 1225 1225.00000 + + Step Time + 1226 1226.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.31007e+01 9.16452e+01 5.69430e+01 4.17728e+01 -6.90956e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65833e+03 -7.83718e+01 -3.00902e+03 9.61102e+01 -6.37306e+03 + Pressure (bar) + -4.86201e+03 + + Step Time + 1227 1227.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.37279e+01 9.19182e+01 5.69111e+01 4.17195e+01 -6.91066e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65848e+03 -7.74813e+01 -3.01085e+03 9.60884e+01 -6.37336e+03 + Pressure (bar) + -4.81136e+03 + + Step Time + 1228 1228.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.34524e+01 9.17461e+01 5.68781e+01 4.17177e+01 -6.90905e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65825e+03 -7.73745e+01 -3.01180e+03 9.60227e+01 -6.37452e+03 + Pressure (bar) + -4.86952e+03 + + Step Time + 1229 1229.00000 + + Step Time + 1230 1230.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.32081e+01 9.17805e+01 5.68803e+01 4.17027e+01 -6.90996e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65838e+03 -7.71632e+01 -3.01197e+03 9.60385e+01 -6.37481e+03 + Pressure (bar) + -4.83178e+03 + + Step Time + 1231 1231.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.37325e+01 9.18098e+01 5.68496e+01 4.16947e+01 -6.90876e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65820e+03 -7.69571e+01 -3.01300e+03 9.59832e+01 -6.37500e+03 + Pressure (bar) + -4.87597e+03 + + Step Time + 1232 1232.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.33702e+01 9.18525e+01 5.68583e+01 4.16783e+01 -6.91009e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65839e+03 -7.67423e+01 -3.01300e+03 9.60131e+01 -6.37527e+03 + Pressure (bar) + -4.82221e+03 + + Step Time + 1233 1233.00000 + + Step Time + 1234 1234.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.33047e+01 9.17808e+01 5.68385e+01 4.16749e+01 -6.90924e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65827e+03 -7.66436e+01 -3.01362e+03 9.59762e+01 -6.37586e+03 + Pressure (bar) + -4.85273e+03 + + Step Time + 1235 1235.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.35666e+01 9.19473e+01 5.68105e+01 4.16315e+01 -6.91006e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65838e+03 -7.59322e+01 -3.01511e+03 9.59545e+01 -6.37642e+03 + Pressure (bar) + -4.81412e+03 + + Step Time + 1236 1236.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.35623e+01 9.18604e+01 5.67839e+01 4.16281e+01 -6.90884e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65820e+03 -7.58155e+01 -3.01592e+03 9.59034e+01 -6.37711e+03 + Pressure (bar) + -4.85834e+03 + + Step Time + 1237 1237.00000 + + Step Time + 1238 1238.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.33521e+01 9.18830e+01 5.67832e+01 4.16149e+01 -6.90951e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65830e+03 -7.56257e+01 -3.01613e+03 9.59124e+01 -6.37742e+03 + Pressure (bar) + -4.82992e+03 + + Step Time + 1239 1239.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.37637e+01 9.19124e+01 5.67555e+01 4.16045e+01 -6.90859e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65816e+03 -7.53984e+01 -3.01711e+03 9.58655e+01 -6.37767e+03 + Pressure (bar) + -4.86273e+03 + + Step Time + 1240 1240.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.34436e+01 9.19370e+01 5.67595e+01 4.15901e+01 -6.90958e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65830e+03 -7.52038e+01 -3.01720e+03 9.58841e+01 -6.37800e+03 + Pressure (bar) + -4.82212e+03 + + Step Time + 1241 1241.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.40838e+01 9.19835e+01 5.67266e+01 4.15815e+01 -6.90829e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65811e+03 -7.49855e+01 -3.01830e+03 9.58265e+01 -6.37810e+03 + Pressure (bar) + -4.86998e+03 + + Step Time + 1242 1242.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.36164e+01 9.20131e+01 5.67373e+01 4.15652e+01 -6.90972e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65832e+03 -7.47827e+01 -3.01823e+03 9.58592e+01 -6.37845e+03 + Pressure (bar) + -4.81178e+03 + + Step Time + 1243 1243.00000 + + Step Time + 1244 1244.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.35667e+01 9.19396e+01 5.67163e+01 4.15617e+01 -6.90881e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65818e+03 -7.46808e+01 -3.01888e+03 9.58203e+01 -6.37904e+03 + Pressure (bar) + -4.84477e+03 + + Step Time + 1245 1245.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.38137e+01 9.21025e+01 5.66978e+01 4.15260e+01 -6.90974e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65831e+03 -7.41166e+01 -3.01995e+03 9.58117e+01 -6.37934e+03 + Pressure (bar) + -4.80342e+03 + + Step Time + 1246 1246.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.38277e+01 9.20119e+01 5.66697e+01 4.15227e+01 -6.90843e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65812e+03 -7.39991e+01 -3.02080e+03 9.57588e+01 -6.38004e+03 + Pressure (bar) + -4.85134e+03 + + Step Time + 1247 1247.00000 + + Step Time + 1248 1248.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.35710e+01 9.20291e+01 5.66703e+01 4.15098e+01 -6.90916e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65822e+03 -7.38220e+01 -3.02096e+03 9.57695e+01 -6.38036e+03 + Pressure (bar) + -4.82070e+03 + + Step Time + 1249 1249.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.40518e+01 9.20679e+01 5.66406e+01 4.14987e+01 -6.90817e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65808e+03 -7.35828e+01 -3.02199e+03 9.57205e+01 -6.38058e+03 + Pressure (bar) + -4.85611e+03 + + Step Time + 1250 1250.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.36675e+01 9.20857e+01 5.66460e+01 4.14844e+01 -6.90924e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65823e+03 -7.33976e+01 -3.02203e+03 9.57415e+01 -6.38094e+03 + Pressure (bar) + -4.81224e+03 + + Step Time + 1251 1251.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.44116e+01 9.21454e+01 5.66113e+01 4.14755e+01 -6.90785e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65802e+03 -7.31740e+01 -3.02319e+03 9.56809e+01 -6.38097e+03 + Pressure (bar) + -4.86381e+03 + + Step Time + 1252 1252.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.38559e+01 9.21666e+01 5.66236e+01 4.14590e+01 -6.90941e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65825e+03 -7.29781e+01 -3.02305e+03 9.57167e+01 -6.38136e+03 + Pressure (bar) + -4.80082e+03 + + Step Time + 1253 1253.00000 + + Step Time + 1254 1254.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.38057e+01 9.20872e+01 5.66015e+01 4.14555e+01 -6.90842e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65810e+03 -7.28760e+01 -3.02372e+03 9.56758e+01 -6.38199e+03 + Pressure (bar) + -4.83651e+03 + + Step Time + 1255 1255.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.40681e+01 9.22575e+01 5.65872e+01 4.14224e+01 -6.90945e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65825e+03 -7.23713e+01 -3.02462e+03 9.56741e+01 -6.38213e+03 + Pressure (bar) + -4.79226e+03 + + Step Time + 1256 1256.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.40821e+01 9.21587e+01 5.65575e+01 4.14193e+01 -6.90803e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65804e+03 -7.22552e+01 -3.02550e+03 9.56185e+01 -6.38287e+03 + Pressure (bar) + -4.84414e+03 + + Step Time + 1257 1257.00000 + + Step Time + 1258 1258.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.37837e+01 9.21721e+01 5.65591e+01 4.14065e+01 -6.90882e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65815e+03 -7.20857e+01 -3.02562e+03 9.56307e+01 -6.38321e+03 + Pressure (bar) + -4.81100e+03 + + Step Time + 1259 1259.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.43301e+01 9.22186e+01 5.65279e+01 4.13950e+01 -6.90776e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65799e+03 -7.18418e+01 -3.02669e+03 9.55799e+01 -6.38339e+03 + Pressure (bar) + -4.84970e+03 + + Step Time + 1260 1260.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.38887e+01 9.22322e+01 5.65345e+01 4.13805e+01 -6.90892e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65816e+03 -7.16623e+01 -3.02668e+03 9.56029e+01 -6.38378e+03 + Pressure (bar) + -4.80197e+03 + + Step Time + 1261 1261.00000 + + Step Time + 1262 1262.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.39555e+01 9.21955e+01 5.65157e+01 4.13758e+01 -6.90817e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65805e+03 -7.15509e+01 -3.02728e+03 9.55700e+01 -6.38418e+03 + Pressure (bar) + -4.82881e+03 + + Step Time + 1263 1263.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.40114e+01 9.22971e+01 5.65021e+01 4.13484e+01 -6.90894e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65816e+03 -7.11409e+01 -3.02804e+03 9.55648e+01 -6.38452e+03 + Pressure (bar) + -4.79486e+03 + + Step Time + 1264 1264.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.41591e+01 9.22530e+01 5.64772e+01 4.13436e+01 -6.90786e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65800e+03 -7.10135e+01 -3.02882e+03 9.55213e+01 -6.38498e+03 + Pressure (bar) + -4.83415e+03 + + Step Time + 1265 1265.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.41946e+01 9.23741e+01 5.64770e+01 4.13220e+01 -6.90904e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65816e+03 -7.07133e+01 -3.02911e+03 9.55366e+01 -6.38500e+03 + Pressure (bar) + -4.78596e+03 + + Step Time + 1266 1266.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.44826e+01 9.23231e+01 5.64445e+01 4.13180e+01 -6.90750e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65794e+03 -7.05762e+01 -3.03011e+03 9.54780e+01 -6.38549e+03 + Pressure (bar) + -4.84294e+03 + + Step Time + 1267 1267.00000 + + Step Time + 1268 1268.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.39733e+01 9.22974e+01 5.64492e+01 4.13070e+01 -6.90837e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65806e+03 -7.04441e+01 -3.03009e+03 9.54940e+01 -6.38599e+03 + Pressure (bar) + -4.80705e+03 + + Step Time + 1269 1269.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.48174e+01 9.24070e+01 5.64062e+01 4.12861e+01 -6.90719e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65789e+03 -7.00428e+01 -3.03164e+03 9.54291e+01 -6.38613e+03 + Pressure (bar) + -4.84959e+03 + + Step Time + 1270 1270.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.40671e+01 9.23639e+01 5.64157e+01 4.12728e+01 -6.90845e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65807e+03 -6.98943e+01 -3.03150e+03 9.54557e+01 -6.38680e+03 + Pressure (bar) + -4.79745e+03 + + Step Time + 1271 1271.00000 + + Step Time + 1272 1272.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.42897e+01 9.23565e+01 5.63934e+01 4.12658e+01 -6.90763e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65795e+03 -6.97427e+01 -3.03224e+03 9.54188e+01 -6.38711e+03 + Pressure (bar) + -4.82700e+03 + + Step Time + 1273 1273.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.41630e+01 9.24172e+01 5.63917e+01 4.12484e+01 -6.90851e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65807e+03 -6.95040e+01 -3.03250e+03 9.54286e+01 -6.38734e+03 + Pressure (bar) + -4.79037e+03 + + Step Time + 1274 1274.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.45259e+01 9.24121e+01 5.63635e+01 4.12418e+01 -6.90734e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65790e+03 -6.93440e+01 -3.03340e+03 9.53806e+01 -6.38764e+03 + Pressure (bar) + -4.83340e+03 + + Step Time + 1275 1275.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.43301e+01 9.24904e+01 5.63692e+01 4.12240e+01 -6.90864e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65809e+03 -6.91186e+01 -3.03346e+03 9.54040e+01 -6.38776e+03 + Pressure (bar) + -4.78119e+03 + + Step Time + 1276 1276.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.49277e+01 9.24946e+01 5.63336e+01 4.12190e+01 -6.90698e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65784e+03 -6.89567e+01 -3.03457e+03 9.53416e+01 -6.38797e+03 + Pressure (bar) + -4.84372e+03 + + Step Time + 1277 1277.00000 + + Step Time + 1278 1278.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.41797e+01 9.24242e+01 5.63402e+01 4.12088e+01 -6.90793e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65798e+03 -6.88459e+01 -3.03448e+03 9.53603e+01 -6.38870e+03 + Pressure (bar) + -4.80416e+03 + + Step Time + 1279 1279.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.54346e+01 9.26402e+01 5.62611e+01 4.11563e+01 -6.90652e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65777e+03 -6.79358e+01 -3.03745e+03 9.52529e+01 -6.38931e+03 + Pressure (bar) + -4.84992e+03 + + Step Time + 1280 1280.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.43041e+01 9.25262e+01 5.62728e+01 4.11437e+01 -6.90790e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65796e+03 -6.78092e+01 -3.03722e+03 9.52819e+01 -6.39037e+03 + Pressure (bar) + -4.79261e+03 + + Step Time + 1281 1281.00000 + + Step Time + 1282 1282.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.47249e+01 9.25595e+01 5.62439e+01 4.11316e+01 -6.90700e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65783e+03 -6.75779e+01 -3.03819e+03 9.52374e+01 -6.39061e+03 + Pressure (bar) + -4.82446e+03 + + Step Time + 1283 1283.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.43797e+01 9.25780e+01 5.62475e+01 4.11179e+01 -6.90797e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65797e+03 -6.74084e+01 -3.03825e+03 9.52536e+01 -6.39095e+03 + Pressure (bar) + -4.78479e+03 + + Step Time + 1284 1284.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.50275e+01 9.26279e+01 5.62141e+01 4.11080e+01 -6.90669e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65778e+03 -6.71930e+01 -3.03934e+03 9.52001e+01 -6.39104e+03 + Pressure (bar) + -4.83186e+03 + + Step Time + 1285 1285.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.45262e+01 9.26496e+01 5.62238e+01 4.10924e+01 -6.90811e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65798e+03 -6.70139e+01 -3.03923e+03 9.52286e+01 -6.39142e+03 + Pressure (bar) + -4.77485e+03 + + Step Time + 1286 1286.00000 + + Step Time + 1287 1287.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.45308e+01 9.25881e+01 5.62031e+01 4.10884e+01 -6.90721e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65785e+03 -6.69151e+01 -3.03986e+03 9.51930e+01 -6.39193e+03 + Pressure (bar) + -4.80727e+03 + + Step Time + 1288 1288.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.46956e+01 9.27304e+01 5.61875e+01 4.10567e+01 -6.90815e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65798e+03 -6.64630e+01 -3.04068e+03 9.51877e+01 -6.39217e+03 + Pressure (bar) + -4.76700e+03 + + Step Time + 1289 1289.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.47684e+01 9.26534e+01 5.61599e+01 4.10530e+01 -6.90685e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65779e+03 -6.63506e+01 -3.04150e+03 9.51400e+01 -6.39278e+03 + Pressure (bar) + -4.81411e+03 + + Step Time + 1290 1290.00000 + + Step Time + 1291 1291.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.45030e+01 9.26683e+01 5.61603e+01 4.10408e+01 -6.90757e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65789e+03 -6.61956e+01 -3.04162e+03 9.51491e+01 -6.39310e+03 + Pressure (bar) + -4.78430e+03 + + Step Time + 1292 1292.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.49799e+01 9.27078e+01 5.61298e+01 4.10284e+01 -6.90660e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65775e+03 -6.59600e+01 -3.04264e+03 9.51030e+01 -6.39331e+03 + Pressure (bar) + -4.81920e+03 + + Step Time + 1293 1293.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.45857e+01 9.27227e+01 5.61346e+01 4.10145e+01 -6.90765e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65790e+03 -6.57957e+01 -3.04265e+03 9.51213e+01 -6.39367e+03 + Pressure (bar) + -4.77638e+03 + + Step Time + 1294 1294.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.53147e+01 9.27818e+01 5.60997e+01 4.10048e+01 -6.90628e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65770e+03 -6.55803e+01 -3.04378e+03 9.50659e+01 -6.39370e+03 + Pressure (bar) + -4.82709e+03 + + Step Time + 1295 1295.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.47486e+01 9.27992e+01 5.61110e+01 4.09888e+01 -6.90782e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65792e+03 -6.54052e+01 -3.04362e+03 9.50968e+01 -6.39411e+03 + Pressure (bar) + -4.76553e+03 + + Step Time + 1296 1296.00000 + + Step Time + 1297 1297.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.47437e+01 9.27304e+01 5.60892e+01 4.09850e+01 -6.90684e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65778e+03 -6.53079e+01 -3.04428e+03 9.50600e+01 -6.39466e+03 + Pressure (bar) + -4.80057e+03 + + Step Time + 1298 1298.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.49345e+01 9.28836e+01 5.60756e+01 4.09540e+01 -6.90787e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65792e+03 -6.48781e+01 -3.04500e+03 9.50584e+01 -6.39480e+03 + Pressure (bar) + -4.75729e+03 + + Step Time + 1299 1299.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.49977e+01 9.27963e+01 5.60466e+01 4.09505e+01 -6.90648e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65772e+03 -6.47680e+01 -3.04586e+03 9.50085e+01 -6.39546e+03 + Pressure (bar) + -4.80823e+03 + + Step Time + 1300 1300.00000 + + Step Time + 1301 1301.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.47011e+01 9.28094e+01 5.60478e+01 4.09382e+01 -6.90726e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65783e+03 -6.46168e+01 -3.04595e+03 9.50191e+01 -6.39578e+03 + Pressure (bar) + -4.77610e+03 + + Step Time + 1302 1302.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.52291e+01 9.28542e+01 5.60161e+01 4.09259e+01 -6.90621e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65767e+03 -6.43832e+01 -3.04700e+03 9.49719e+01 -6.39596e+03 + Pressure (bar) + -4.81385e+03 + + Step Time + 1303 1303.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.47924e+01 9.28674e+01 5.60219e+01 4.09118e+01 -6.90735e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65783e+03 -6.42218e+01 -3.04697e+03 9.49922e+01 -6.39634e+03 + Pressure (bar) + -4.76765e+03 + + Step Time + 1304 1304.00000 + + Step Time + 1305 1305.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.48766e+01 9.28356e+01 5.60033e+01 4.09067e+01 -6.90661e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65773e+03 -6.41166e+01 -3.04755e+03 9.49622e+01 -6.39671e+03 + Pressure (bar) + -4.79434e+03 + + Step Time + 1306 1306.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.49015e+01 9.29296e+01 5.59898e+01 4.08808e+01 -6.90737e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65783e+03 -6.37590e+01 -3.04820e+03 9.49571e+01 -6.39703e+03 + Pressure (bar) + -4.76138e+03 + + Step Time + 1307 1307.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.50645e+01 9.28896e+01 5.59655e+01 4.08757e+01 -6.90631e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65768e+03 -6.36394e+01 -3.04894e+03 9.49174e+01 -6.39745e+03 + Pressure (bar) + -4.79986e+03 + + Step Time + 1308 1308.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.50635e+01 9.30020e+01 5.59643e+01 4.08546e+01 -6.90748e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65784e+03 -6.33695e+01 -3.04920e+03 9.49304e+01 -6.39750e+03 + Pressure (bar) + -4.75279e+03 + + Step Time + 1309 1309.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.53621e+01 9.29553e+01 5.59326e+01 4.08503e+01 -6.90596e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65762e+03 -6.32411e+01 -3.05015e+03 9.48773e+01 -6.39794e+03 + Pressure (bar) + -4.80867e+03 + + Step Time + 1310 1310.00000 + + Step Time + 1311 1311.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.48816e+01 9.29342e+01 5.59366e+01 4.08396e+01 -6.90682e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65774e+03 -6.31217e+01 -3.05013e+03 9.48913e+01 -6.39841e+03 + Pressure (bar) + -4.77346e+03 + + Step Time + 1312 1312.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.56692e+01 9.30350e+01 5.58931e+01 4.08179e+01 -6.90565e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65757e+03 -6.27443e+01 -3.05161e+03 9.48315e+01 -6.39858e+03 + Pressure (bar) + -4.81480e+03 + + Step Time + 1313 1313.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.49650e+01 9.29995e+01 5.59016e+01 4.08049e+01 -6.90690e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65775e+03 -6.26099e+01 -3.05147e+03 9.48551e+01 -6.39921e+03 + Pressure (bar) + -4.76411e+03 + + Step Time + 1314 1314.00000 + + Step Time + 1315 1315.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.51836e+01 9.29928e+01 5.58795e+01 4.07976e+01 -6.90610e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65763e+03 -6.24690e+01 -3.05217e+03 9.48211e+01 -6.39950e+03 + Pressure (bar) + -4.79309e+03 + + Step Time + 1316 1316.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.50504e+01 9.30514e+01 5.58769e+01 4.07805e+01 -6.90696e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65775e+03 -6.22521e+01 -3.05241e+03 9.48289e+01 -6.39973e+03 + Pressure (bar) + -4.75732e+03 + + Step Time + 1317 1317.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.54001e+01 9.30453e+01 5.58494e+01 4.07738e+01 -6.90581e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65758e+03 -6.21037e+01 -3.05327e+03 9.47858e+01 -6.40001e+03 + Pressure (bar) + -4.79964e+03 + + Step Time + 1318 1318.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.51993e+01 9.31211e+01 5.58537e+01 4.07563e+01 -6.90709e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65776e+03 -6.18984e+01 -3.05331e+03 9.48057e+01 -6.40014e+03 + Pressure (bar) + -4.74833e+03 + + Step Time + 1319 1319.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.57671e+01 9.31216e+01 5.58190e+01 4.07509e+01 -6.90545e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65753e+03 -6.17481e+01 -3.05437e+03 9.47496e+01 -6.40034e+03 + Pressure (bar) + -4.80962e+03 + + Step Time + 1320 1320.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.54921e+01 9.32273e+01 5.58323e+01 4.07320e+01 -6.90731e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65779e+03 -6.15449e+01 -3.05417e+03 9.47861e+01 -6.40035e+03 + Pressure (bar) + -4.73614e+03 + + Step Time + 1321 1321.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.64298e+01 9.32492e+01 5.57880e+01 4.07292e+01 -6.90498e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65746e+03 -6.13982e+01 -3.05551e+03 9.47117e+01 -6.40036e+03 + Pressure (bar) + -4.82484e+03 + + Step Time + 1322 1322.00000 + + Step Time + 1323 1323.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.51175e+01 9.30951e+01 5.57992e+01 4.07174e+01 -6.90633e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65765e+03 -6.12956e+01 -3.05524e+03 9.47373e+01 -6.40163e+03 + Pressure (bar) + -4.76852e+03 + + Step Time + 1324 1324.00000 + + Step Time + 1325 1325.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.57280e+01 9.31857e+01 5.57498e+01 4.06868e+01 -6.90537e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65750e+03 -6.08100e+01 -3.05694e+03 9.46750e+01 -6.40214e+03 + Pressure (bar) + -4.79986e+03 + + Step Time + 1326 1326.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.51881e+01 9.31610e+01 5.57548e+01 4.06755e+01 -6.90634e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65764e+03 -6.06898e+01 -3.05688e+03 9.46910e+01 -6.40265e+03 + Pressure (bar) + -4.76034e+03 + + Step Time + 1327 1327.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.60638e+01 9.32681e+01 5.57121e+01 4.06565e+01 -6.90505e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65745e+03 -6.03570e+01 -3.05830e+03 9.46318e+01 -6.40268e+03 + Pressure (bar) + -4.80670e+03 + + Step Time + 1328 1328.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.52833e+01 9.32292e+01 5.57222e+01 4.06428e+01 -6.90645e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65765e+03 -6.02217e+01 -3.05810e+03 9.46582e+01 -6.40334e+03 + Pressure (bar) + -4.75005e+03 + + Step Time + 1329 1329.00000 + + Step Time + 1330 1330.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.54897e+01 9.32123e+01 5.56995e+01 4.06364e+01 -6.90556e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65752e+03 -6.00942e+01 -3.05881e+03 9.46240e+01 -6.40367e+03 + Pressure (bar) + -4.78249e+03 + + Step Time + 1331 1331.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.53912e+01 9.32878e+01 5.56970e+01 4.06179e+01 -6.90653e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65766e+03 -5.98665e+01 -3.05904e+03 9.46330e+01 -6.40384e+03 + Pressure (bar) + -4.74285e+03 + + Step Time + 1332 1332.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.57297e+01 9.32687e+01 5.56682e+01 4.06120e+01 -6.90525e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65747e+03 -5.97308e+01 -3.05992e+03 9.45880e+01 -6.40416e+03 + Pressure (bar) + -4.78968e+03 + + Step Time + 1333 1333.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.55811e+01 9.33680e+01 5.56740e+01 4.05936e+01 -6.90668e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65767e+03 -5.95202e+01 -3.05991e+03 9.46110e+01 -6.40419e+03 + Pressure (bar) + -4.73280e+03 + + Step Time + 1334 1334.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.61467e+01 9.33531e+01 5.56372e+01 4.05892e+01 -6.90486e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65741e+03 -5.93818e+01 -3.06102e+03 9.45516e+01 -6.40444e+03 + Pressure (bar) + -4.80107e+03 + + Step Time + 1335 1335.00000 + + Step Time + 1336 1336.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.53694e+01 9.32846e+01 5.56442e+01 4.05787e+01 -6.90591e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65756e+03 -5.92798e+01 -3.06088e+03 9.45702e+01 -6.40518e+03 + Pressure (bar) + -4.75808e+03 + + Step Time + 1337 1337.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.66137e+01 9.34785e+01 5.55775e+01 4.05400e+01 -6.90445e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65734e+03 -5.86593e+01 -3.06315e+03 9.44863e+01 -6.40536e+03 + Pressure (bar) + -4.80877e+03 + + Step Time + 1338 1338.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.54710e+01 9.33732e+01 5.55899e+01 4.05269e+01 -6.90597e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65755e+03 -5.85412e+01 -3.06287e+03 9.45149e+01 -6.40640e+03 + Pressure (bar) + -4.74668e+03 + + Step Time + 1339 1339.00000 + + Step Time + 1340 1340.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.58568e+01 9.33910e+01 5.55623e+01 4.05172e+01 -6.90500e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65741e+03 -5.83654e+01 -3.06374e+03 9.44757e+01 -6.40662e+03 + Pressure (bar) + -4.78191e+03 + + Step Time + 1341 1341.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.55601e+01 9.34285e+01 5.55654e+01 4.05025e+01 -6.90606e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65756e+03 -5.81990e+01 -3.06377e+03 9.44910e+01 -6.40689e+03 + Pressure (bar) + -4.73880e+03 + + Step Time + 1342 1342.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.61568e+01 9.34573e+01 5.55325e+01 4.04944e+01 -6.90469e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65736e+03 -5.80286e+01 -3.06479e+03 9.44425e+01 -6.40700e+03 + Pressure (bar) + -4.78998e+03 + + Step Time + 1343 1343.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.57354e+01 9.35078e+01 5.55423e+01 4.04780e+01 -6.90624e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65758e+03 -5.78566e+01 -3.06464e+03 9.44703e+01 -6.40725e+03 + Pressure (bar) + -4.72825e+03 + + Step Time + 1344 1344.00000 + + Step Time + 1345 1345.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.56513e+01 9.34209e+01 5.55213e+01 4.04748e+01 -6.90526e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65744e+03 -5.77765e+01 -3.06525e+03 9.44368e+01 -6.40787e+03 + Pressure (bar) + -4.76352e+03 + + Step Time + 1346 1346.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.59442e+01 9.36091e+01 5.54927e+01 4.04318e+01 -6.90626e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65758e+03 -5.72066e+01 -3.06641e+03 9.44211e+01 -6.40820e+03 + Pressure (bar) + -4.71976e+03 + + Step Time + 1347 1347.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.59002e+01 9.34979e+01 5.54645e+01 4.04287e+01 -6.90484e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65737e+03 -5.71139e+01 -3.06723e+03 9.43755e+01 -6.40895e+03 + Pressure (bar) + -4.77103e+03 + + Step Time + 1348 1348.00000 + + Step Time + 1349 1349.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.56758e+01 9.35281e+01 5.54636e+01 4.04151e+01 -6.90563e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65748e+03 -5.69554e+01 -3.06734e+03 9.43836e+01 -6.40922e+03 + Pressure (bar) + -4.73848e+03 + + Step Time + 1350 1350.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.61023e+01 9.35483e+01 5.54351e+01 4.04056e+01 -6.90459e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65733e+03 -5.67804e+01 -3.06824e+03 9.43439e+01 -6.40943e+03 + Pressure (bar) + -4.77670e+03 + + Step Time + 1351 1351.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.57743e+01 9.35866e+01 5.54391e+01 4.03906e+01 -6.90574e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65749e+03 -5.66178e+01 -3.06823e+03 9.43608e+01 -6.40969e+03 + Pressure (bar) + -4.73015e+03 + + Step Time + 1352 1352.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.64341e+01 9.36196e+01 5.54050e+01 4.03829e+01 -6.90426e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65728e+03 -5.64500e+01 -3.06929e+03 9.43105e+01 -6.40977e+03 + Pressure (bar) + -4.78574e+03 + + Step Time + 1353 1353.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.59735e+01 9.36722e+01 5.54162e+01 4.03662e+01 -6.90594e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65752e+03 -5.62809e+01 -3.06908e+03 9.43409e+01 -6.41001e+03 + Pressure (bar) + -4.71895e+03 + + Step Time + 1354 1354.00000 + + Step Time + 1355 1355.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.58590e+01 9.35732e+01 5.53942e+01 4.03631e+01 -6.90488e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65737e+03 -5.62022e+01 -3.06972e+03 9.43064e+01 -6.41069e+03 + Pressure (bar) + -4.75718e+03 + + Step Time + 1356 1356.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.62032e+01 9.37784e+01 5.53673e+01 4.03207e+01 -6.90598e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65751e+03 -5.56515e+01 -3.07080e+03 9.42941e+01 -6.41090e+03 + Pressure (bar) + -4.70995e+03 + + Step Time + 1357 1357.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.61208e+01 9.36502e+01 5.53378e+01 4.03181e+01 -6.90446e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65729e+03 -5.55609e+01 -3.07165e+03 9.42471e+01 -6.41174e+03 + Pressure (bar) + -4.76531e+03 + + Step Time + 1358 1358.00000 + + Step Time + 1359 1359.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.58787e+01 9.36826e+01 5.53376e+01 4.03043e+01 -6.90531e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65742e+03 -5.54047e+01 -3.07174e+03 9.42559e+01 -6.41201e+03 + Pressure (bar) + -4.73028e+03 + + Step Time + 1360 1360.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.63412e+01 9.37036e+01 5.53082e+01 4.02951e+01 -6.90419e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65725e+03 -5.52340e+01 -3.07266e+03 9.42155e+01 -6.41219e+03 + Pressure (bar) + -4.77169e+03 + + Step Time + 1361 1361.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.59902e+01 9.37453e+01 5.53133e+01 4.02799e+01 -6.90544e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65743e+03 -5.50733e+01 -3.07261e+03 9.42341e+01 -6.41245e+03 + Pressure (bar) + -4.72145e+03 + + Step Time + 1362 1362.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.67067e+01 9.37802e+01 5.52780e+01 4.02728e+01 -6.90384e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65720e+03 -5.49098e+01 -3.07369e+03 9.41829e+01 -6.41248e+03 + Pressure (bar) + -4.78154e+03 + + Step Time + 1363 1363.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.62197e+01 9.38387e+01 5.52907e+01 4.02556e+01 -6.90567e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65746e+03 -5.47421e+01 -3.07344e+03 9.42152e+01 -6.41272e+03 + Pressure (bar) + -4.70941e+03 + + Step Time + 1364 1364.00000 + + Step Time + 1365 1365.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.60586e+01 9.37230e+01 5.52678e+01 4.02528e+01 -6.90452e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65729e+03 -5.46661e+01 -3.07410e+03 9.41796e+01 -6.41348e+03 + Pressure (bar) + -4.75069e+03 + + Step Time + 1366 1366.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.64803e+01 9.39542e+01 5.52406e+01 4.02091e+01 -6.90572e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65745e+03 -5.41089e+01 -3.07516e+03 9.41684e+01 -6.41358e+03 + Pressure (bar) + -4.69975e+03 + + Step Time + 1367 1367.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.63391e+01 9.38037e+01 5.52098e+01 4.02069e+01 -6.90407e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65722e+03 -5.40218e+01 -3.07606e+03 9.41198e+01 -6.41453e+03 + Pressure (bar) + -4.75960e+03 + + Step Time + 1368 1368.00000 + + Step Time + 1369 1369.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.60849e+01 9.38400e+01 5.52101e+01 4.01927e+01 -6.90501e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65735e+03 -5.38654e+01 -3.07612e+03 9.41306e+01 -6.41478e+03 + Pressure (bar) + -4.72175e+03 + + Step Time + 1370 1370.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.65774e+01 9.38595e+01 5.51800e+01 4.01842e+01 -6.90379e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65717e+03 -5.37013e+01 -3.07706e+03 9.40897e+01 -6.41495e+03 + Pressure (bar) + -4.76662e+03 + + Step Time + 1371 1371.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.62128e+01 9.39075e+01 5.51860e+01 4.01685e+01 -6.90515e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65736e+03 -5.35408e+01 -3.07697e+03 9.41100e+01 -6.41519e+03 + Pressure (bar) + -4.71235e+03 + + Step Time + 1372 1372.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.69800e+01 9.39423e+01 5.51497e+01 4.01621e+01 -6.90342e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65711e+03 -5.33832e+01 -3.07809e+03 9.40574e+01 -6.41520e+03 + Pressure (bar) + -4.77744e+03 + + Step Time + 1373 1373.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.64805e+01 9.40111e+01 5.51638e+01 4.01443e+01 -6.90541e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65739e+03 -5.32162e+01 -3.07777e+03 9.40920e+01 -6.41539e+03 + Pressure (bar) + -4.69950e+03 + + Step Time + 1374 1374.00000 + + Step Time + 1375 1375.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.62538e+01 9.38744e+01 5.51399e+01 4.01419e+01 -6.90417e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65722e+03 -5.31431e+01 -3.07846e+03 9.40550e+01 -6.41626e+03 + Pressure (bar) + -4.74397e+03 + + Step Time + 1376 1376.00000 + + Step Time + 1377 1377.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.62276e+01 9.39477e+01 5.51251e+01 4.01185e+01 -6.90482e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65730e+03 -5.28527e+01 -3.07901e+03 9.40488e+01 -6.41661e+03 + Pressure (bar) + -4.71575e+03 + + Step Time + 1378 1378.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.64012e+01 9.39214e+01 5.51034e+01 4.01128e+01 -6.90391e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65717e+03 -5.27422e+01 -3.07968e+03 9.40188e+01 -6.41694e+03 + Pressure (bar) + -4.74873e+03 + + Step Time + 1379 1379.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.63344e+01 9.40075e+01 5.50985e+01 4.00933e+01 -6.90490e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65731e+03 -5.25161e+01 -3.07992e+03 9.40254e+01 -6.41709e+03 + Pressure (bar) + -4.70836e+03 + + Step Time + 1380 1380.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.66249e+01 9.39749e+01 5.50710e+01 4.00882e+01 -6.90361e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65712e+03 -5.23970e+01 -3.08076e+03 9.39861e+01 -6.41744e+03 + Pressure (bar) + -4.75608e+03 + + Step Time + 1381 1381.00000 + + Step Time + 1382 1382.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.62577e+01 9.39672e+01 5.50723e+01 4.00784e+01 -6.90434e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65723e+03 -5.22961e+01 -3.08075e+03 9.39946e+01 -6.41781e+03 + Pressure (bar) + -4.72616e+03 + + Step Time + 1383 1383.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.68579e+01 9.40428e+01 5.50296e+01 4.00551e+01 -6.90333e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65708e+03 -5.19418e+01 -3.08214e+03 9.39460e+01 -6.41813e+03 + Pressure (bar) + -4.76098e+03 + + Step Time + 1384 1384.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.63187e+01 9.40278e+01 5.50343e+01 4.00434e+01 -6.90439e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65723e+03 -5.18288e+01 -3.08203e+03 9.39609e+01 -6.41861e+03 + Pressure (bar) + -4.71768e+03 + + Step Time + 1385 1385.00000 + + Step Time + 1386 1386.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.65141e+01 9.40245e+01 5.50139e+01 4.00355e+01 -6.90370e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65713e+03 -5.16984e+01 -3.08267e+03 9.39352e+01 -6.41888e+03 + Pressure (bar) + -4.74257e+03 + + Step Time + 1387 1387.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.63785e+01 9.40730e+01 5.50086e+01 4.00197e+01 -6.90444e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65723e+03 -5.15165e+01 -3.08289e+03 9.39382e+01 -6.41912e+03 + Pressure (bar) + -4.71203e+03 + + Step Time + 1388 1388.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.66803e+01 9.40691e+01 5.49837e+01 4.00122e+01 -6.90345e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65709e+03 -5.13793e+01 -3.08366e+03 9.39057e+01 -6.41938e+03 + Pressure (bar) + -4.74795e+03 + + Step Time + 1389 1389.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.64749e+01 9.41304e+01 5.49840e+01 3.99961e+01 -6.90454e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65724e+03 -5.12058e+01 -3.08372e+03 9.39174e+01 -6.41956e+03 + Pressure (bar) + -4.70419e+03 + + Step Time + 1390 1390.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.69496e+01 9.41290e+01 5.49534e+01 3.99897e+01 -6.90314e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65704e+03 -5.10665e+01 -3.08465e+03 9.38756e+01 -6.41976e+03 + Pressure (bar) + -4.75629e+03 + + Step Time + 1391 1391.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.66624e+01 9.42125e+01 5.49607e+01 3.99724e+01 -6.90473e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65726e+03 -5.08946e+01 -3.08451e+03 9.38987e+01 -6.41986e+03 + Pressure (bar) + -4.69352e+03 + + Step Time + 1392 1392.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.74220e+01 9.42218e+01 5.49225e+01 3.99680e+01 -6.90273e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65697e+03 -5.07570e+01 -3.08568e+03 9.38444e+01 -6.41993e+03 + Pressure (bar) + -4.76929e+03 + + Step Time + 1393 1393.00000 + + Step Time + 1394 1394.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.64761e+01 9.41282e+01 5.49299e+01 3.99576e+01 -6.90388e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -3.65714e+03 -5.06708e+01 -3.08547e+03 9.38614e+01 -6.42083e+03 + Pressure (bar) + -4.72176e+03 + + +Steepest Descents converged to Fmax < 100 in 1395 steps +Potential Energy = -6.4208286e+03 +Maximum force = 9.5925690e+01 on atom 381 +Norm of force = 2.2167133e+01 +Finished mdrun on rank 0 Thu Apr 28 23:05:07 2022 + diff --git a/examples/larutan/UreaAir/SistemLarutan/mini.ndx b/examples/larutan/UreaAir/SistemLarutan/mini.ndx new file mode 100644 index 0000000..1e34c2a --- /dev/null +++ b/examples/larutan/UreaAir/SistemLarutan/mini.ndx @@ -0,0 +1,28 @@ +[ System ] + 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 + 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 + 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 + 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 + 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 + 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 + 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 + 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 + 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 + 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 + 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 + 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 + 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 + 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 + 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 + 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 + 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 + 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 + 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 + 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 + 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 + 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 + 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 + 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 + 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 + 391 392 393 394 395 396 397 398 399 400 401 402 403 404 diff --git a/examples/larutan/UreaAir/SistemLarutan/mini.tpr b/examples/larutan/UreaAir/SistemLarutan/mini.tpr new file mode 100644 index 0000000..2573894 Binary files /dev/null and b/examples/larutan/UreaAir/SistemLarutan/mini.tpr differ diff --git a/examples/larutan/UreaAir/SistemLarutan/mini.trr b/examples/larutan/UreaAir/SistemLarutan/mini.trr new file mode 100644 index 0000000..da6227e Binary files /dev/null and b/examples/larutan/UreaAir/SistemLarutan/mini.trr differ diff --git a/examples/larutan/UreaAir/SistemLarutan/minim.mdp b/examples/larutan/UreaAir/SistemLarutan/minim.mdp new file mode 100644 index 0000000..328c43c --- /dev/null +++ b/examples/larutan/UreaAir/SistemLarutan/minim.mdp @@ -0,0 +1,15 @@ + +integrator = steep ; Algorithm (steep = steepest descent minimization) +emtol = 100.0 ; Stop minimization when the maximum force < 1000.0 kJ/mol/nm +emstep = 0.01 ; Minimization step size +nsteps = 50000 ; Maximum number of (minimization) steps to perform + +; Parameters describing how to find the neighbors of each atom and how to calculate the interactions +nstlist = 5 ; Frequency to update the neighbor list and long range forces +ns_type = grid ; Method to determine neighbor list (simple, grid) +coulombtype = PME ; Treatment of long range electrostatic interactions +rcoulomb = 0.7113990804113833 ; Short-range electrostatic cut-off +rvdw = 0.7113990804113833 ; Short-range Van der Waals cut-off +pbc = xyz ; Periodic Boundary Conditions in all 3 dimensions +;define = -DFLEXIBLE + diff --git a/examples/larutan/UreaAir/SistemLarutan/msd_SLV.xvg b/examples/larutan/UreaAir/SistemLarutan/msd_SLV.xvg new file mode 100644 index 0000000..d6f1446 --- /dev/null +++ b/examples/larutan/UreaAir/SistemLarutan/msd_SLV.xvg @@ -0,0 +1,41 @@ +# This file was created Thu Apr 28 23:06:14 2022 +# Created by: +# :-) GROMACS - gmx msd, 2021.3 (-: +# +# Executable: /home/adit/opt/gromacs-2021.3/build/bin/gmx +# Data prefix: /home/adit/opt/gromacs-2021.3 (source tree) +# Working dir: /home/adit/MySoftware/CMMDE/test/larutan/SistemLarutan +# Command line: +# gmx msd -f nvep.trr -s nvep.tpr -n SLV.ndx -o msd_SLV.xvg +# gmx msd is part of G R O M A C S: +# +# GROtesk MACabre and Sinister +# +@ title "Mean Square Displacement" +@ xaxis label "Time (ps)" +@ yaxis label "MSD (nm\S2\N)" +@TYPE xy +# MSD gathered over 5 ps with 1 restarts +# Diffusion constants fitted from time 0.5 to 4.5 ps +# D[(resname_SLV)] = 6.4232 (+/- 1.9949) (1e-5 cm^2/s) + 0 0 + 0.25 0.0096222 + 0.5 0.0203094 + 0.75 0.0339887 + 1 0.0499902 + 1.25 0.0581352 + 1.5 0.0635697 + 1.75 0.0687521 + 2 0.0769021 + 2.25 0.0810643 + 2.5 0.0943307 + 2.75 0.107156 + 3 0.116171 + 3.25 0.12999 + 3.5 0.142552 + 3.75 0.155407 + 4 0.165951 + 4.25 0.169858 + 4.5 0.169497 + 4.75 0.175091 + 5 0.191759 diff --git a/examples/larutan/UreaAir/SistemLarutan/msd_URA.xvg b/examples/larutan/UreaAir/SistemLarutan/msd_URA.xvg new file mode 100644 index 0000000..42ce000 --- /dev/null +++ b/examples/larutan/UreaAir/SistemLarutan/msd_URA.xvg @@ -0,0 +1,41 @@ +# This file was created Thu Apr 28 23:06:14 2022 +# Created by: +# :-) GROMACS - gmx msd, 2021.3 (-: +# +# Executable: /home/adit/opt/gromacs-2021.3/build/bin/gmx +# Data prefix: /home/adit/opt/gromacs-2021.3 (source tree) +# Working dir: /home/adit/MySoftware/CMMDE/test/larutan/SistemLarutan +# Command line: +# gmx msd -f nvep.trr -s nvep.tpr -n URA.ndx -o msd_URA.xvg +# gmx msd is part of G R O M A C S: +# +# GROtesk MACabre and Sinister +# +@ title "Mean Square Displacement" +@ xaxis label "Time (ps)" +@ yaxis label "MSD (nm\S2\N)" +@TYPE xy +# MSD gathered over 5 ps with 1 restarts +# Diffusion constants fitted from time 0.5 to 4.5 ps +# D[(resname_URA)] = 3.9640 (+/- 3.7993) (1e-5 cm^2/s) + 0 0 + 0.25 0.00908764 + 0.5 0.0186648 + 0.75 0.0266412 + 1 0.0334288 + 1.25 0.0384099 + 1.5 0.0487507 + 1.75 0.063285 + 2 0.0724394 + 2.25 0.0743349 + 2.5 0.082415 + 2.75 0.0883465 + 3 0.101314 + 3.25 0.103967 + 3.5 0.109389 + 3.75 0.110158 + 4 0.102565 + 4.25 0.101962 + 4.5 0.104766 + 4.75 0.114225 + 5 0.132007 diff --git a/examples/larutan/UreaAir/SistemLarutan/npt.cpt b/examples/larutan/UreaAir/SistemLarutan/npt.cpt new file mode 100644 index 0000000..cf0e8e9 Binary files /dev/null and b/examples/larutan/UreaAir/SistemLarutan/npt.cpt differ diff --git a/examples/larutan/UreaAir/SistemLarutan/npt.edr b/examples/larutan/UreaAir/SistemLarutan/npt.edr new file mode 100644 index 0000000..6ba2e2c Binary files /dev/null and b/examples/larutan/UreaAir/SistemLarutan/npt.edr differ diff --git a/examples/larutan/UreaAir/SistemLarutan/npt.gro b/examples/larutan/UreaAir/SistemLarutan/npt.gro new file mode 100644 index 0000000..9459c5a --- /dev/null +++ b/examples/larutan/UreaAir/SistemLarutan/npt.gro @@ -0,0 +1,407 @@ +system + 404 + 1SLV O 1 0.417 0.127 0.980 0.0096 0.4551 0.2395 + 1SLV H 2 0.443 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1.385 1.018 0.772 -0.1551 0.4102 1.3328 + 113URA H2 403 1.413 1.181 0.604 1.0092 1.1549 -3.0095 + 113URA H3 404 1.557 1.281 0.605 1.0733 -0.6395 1.1018 + 1.60651 1.60651 1.60651 diff --git a/examples/larutan/UreaAir/SistemLarutan/npt.log b/examples/larutan/UreaAir/SistemLarutan/npt.log new file mode 100644 index 0000000..361610b --- /dev/null +++ b/examples/larutan/UreaAir/SistemLarutan/npt.log @@ -0,0 +1,3089 @@ + :-) GROMACS - gmx mdrun, 2021.3 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021.3 +Executable: /usr/local/gromacs/bin/gmx +Data prefix: /usr/local/gromacs +Working dir: /home/adit/MySoftware/CMMDE/test/larutan/SistemLarutan +Process ID: 58361 +Command line: + gmx -quiet mdrun -deffnm npt -ntmpi 1 -v true + +GROMACS version: 2021.3 +Verified release checksum is c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb +Precision: mixed +Memory model: 64 bit +MPI library: thread_mpi +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: AVX2_256 +FFT library: fftw-3.3.8-sse2-avx-avx2-avx2_128 +RDTSCP usage: enabled +TNG support: enabled +Hwloc support: disabled +Tracing support: disabled +C compiler: /usr/bin/cc GNU 9.3.0 +C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /usr/bin/c++ GNU 9.3.0 +C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 4 cores, 8 logical cores +Hardware detected: + CPU info: + Vendor: Intel + Brand: 11th Gen Intel(R) Core(TM) i7-1165G7 @ 2.80GHz + Family: 6 Model: 140 Stepping: 1 + Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic + Number of AVX-512 FMA units: 1 (AVX2 is faster w/o 2 AVX-512 FMA units) + Hardware topology: Basic + Sockets, cores, and logical processors: + Socket 0: [ 0 4] [ 1 5] [ 2 6] [ 3 7] + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ +https://doi.org/10.5281/zenodo.5053201 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = md + tinit = 0 + dt = 0.002 + nsteps = 100000 + init-step = 0 + simulation-part = 1 + mts = false + comm-mode = Linear + nstcomm = 100 + bd-fric = 0 + ld-seed = 2113600431 + emtol = 10 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 500 + nstvout = 500 + nstfout = 0 + nstlog = 500 + nstcalcenergy = 100 + nstenergy = 500 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 10 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = 0.005 + rlist = 0.711399 + coulombtype = PME + coulomb-modifier = Potential-shift + rcoulomb-switch = 0 + rcoulomb = 0.711399 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Potential-shift + rvdw-switch = 0 + rvdw = 0.711399 + DispCorr = EnerPres + table-extension = 1 + fourierspacing = 0.16 + fourier-nx = 12 + fourier-ny = 12 + fourier-nz = 12 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 0.001 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = V-rescale + nsttcouple = 10 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = Berendsen + pcoupltype = Isotropic + nstpcouple = 10 + tau-p = 2 + compressibility (3x3): + compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} + ref-p (3x3): + ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} + refcoord-scaling = COM + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = true + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: + x: + E0 = 0 + omega = 0 + t0 = 0 + sigma = 0 + y: + E0 = 0 + omega = 0 + t0 = 0 + sigma = 0 + z: + E0 = 0 + omega = 0 + t0 = 0 + sigma = 0 + density-guided-simulation: + active = false + group = protein + similarity-measure = inner-product + atom-spreading-weight = unity + force-constant = 1e+09 + gaussian-transform-spreading-width = 0.2 + gaussian-transform-spreading-range-in-multiples-of-width = 4 + reference-density-filename = reference.mrc + nst = 1 + normalize-densities = true + adaptive-force-scaling = false + adaptive-force-scaling-time-constant = 4 + shift-vector = + transformation-matrix = +grpopts: + nrdf: 957 + ref-t: 298.15 + tau-t: 0.1 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Changing nstlist from 10 to 40, rlist from 0.711399 to 0.798399 + +Using 1 MPI thread +Using 1 OpenMP thread + + +NOTE: Thread affinity was not set. +System total charge: -0.000 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.227763 nm for Ewald +Potential shift: LJ r^-12: -5.952e+01 r^-6: -7.715e+00, Ewald -1.406e-05 +Initialized non-bonded Ewald tables, spacing: 7.87e-04 size: 905 + +Generated table with 899 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 899 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 899 data points for 1-4 LJ12. +Tabscale = 500 points/nm + +Long Range LJ corr.: 4.1484e-04 + + +Using SIMD 4x8 nonbonded short-range kernels + +Using a dual 4x8 pair-list setup updated with dynamic pruning: + outer list: updated every 40 steps, buffer 0.087 nm, rlist 0.798 nm + inner list: updated every 12 steps, buffer 0.002 nm, rlist 0.713 nm +At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: + outer list: updated every 40 steps, buffer 0.197 nm, rlist 0.908 nm + inner list: updated every 12 steps, buffer 0.040 nm, rlist 0.751 nm + +Using Lorentz-Berthelot Lennard-Jones combination rule + +Initializing LINear Constraint Solver + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije +LINCS: A Linear Constraint Solver for molecular simulations +J. Comp. Chem. 18 (1997) pp. 1463-1472 +-------- -------- --- Thank You --- -------- -------- + +The number of constraints is 252 + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +G. Bussi, D. Donadio and M. Parrinello +Canonical sampling through velocity rescaling +J. Chem. Phys. 126 (2007) pp. 014101 +-------- -------- --- Thank You --- -------- -------- + +There are: 404 Atoms +Center of mass motion removal mode is Linear +We have the following groups for center of mass motion removal: + 0: rest + +Started mdrun on rank 0 Thu Apr 28 23:05:51 2022 + + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.28687e+01 3.52914e+02 5.89520e+01 4.17817e+01 -6.62741e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.62775e+03 -7.23033e+01 -1.83219e+02 -2.35482e+03 1.44355e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.59384e+03 1.28503e+03 -4.30881e+03 -4.30790e+03 3.22996e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -1.59847e+03 3.22345e-06 + + Step Time + 500 1.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.69071e+01 3.61770e+02 8.04001e+01 5.32458e+01 -6.89563e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66932e+03 -8.99613e+01 -1.84838e+02 -2.26823e+03 1.75796e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.48112e+03 1.20623e+03 -4.27489e+03 -4.31433e+03 3.03189e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.27045e+02 2.38154e+02 3.15689e-06 + + Step Time + 1000 2.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.64635e+01 3.15663e+02 1.02469e+02 6.62936e+01 -6.83535e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68821e+03 -8.90752e+01 -1.86640e+02 -2.34687e+03 1.23874e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.66286e+03 1.19129e+03 -4.47157e+03 -4.31026e+03 2.99435e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.41239e+02 -4.57639e+02 2.99659e-06 + + Step Time + 1500 3.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.38283e+01 2.92177e+02 9.58502e+01 5.66282e+01 -6.88802e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68167e+03 -4.19018e+01 -1.88735e+02 -2.40343e+03 1.32326e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.66182e+03 1.14176e+03 -4.52006e+03 -4.31071e+03 2.86985e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.57914e+02 1.28795e+03 2.90752e-06 + + Step Time + 2000 4.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.56628e+01 3.47447e+02 1.12829e+02 6.08477e+01 -6.90962e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67202e+03 -7.00340e+01 -1.89711e+02 -2.41392e+03 1.46439e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.63937e+03 1.21697e+03 -4.42240e+03 -4.30876e+03 3.05889e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.65752e+02 -1.57313e+02 3.60054e-06 + + Step Time + 2500 5.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.43289e+01 3.08856e+02 8.67554e+01 4.15856e+01 -6.79139e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65231e+03 -1.31523e+01 -1.89950e+02 -2.54620e+03 1.59237e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.75764e+03 1.18638e+03 -4.57126e+03 -4.30943e+03 2.98200e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.67673e+02 1.04296e+03 2.64955e-06 + + Step Time + 3000 6.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.08045e+01 3.08209e+02 8.95196e+01 6.09786e+01 -6.86864e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66925e+03 2.64739e+01 -1.90477e+02 -2.51475e+03 1.32957e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.70241e+03 1.13641e+03 -4.56600e+03 -4.30956e+03 2.85639e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.71926e+02 1.25526e+03 2.01701e-06 + + Step Time + 3500 7.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.34242e+01 3.16334e+02 9.34748e+01 6.15567e+01 -6.85002e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.69257e+03 -5.66257e+01 -1.91410e+02 -2.43785e+03 1.31970e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.72855e+03 1.24013e+03 -4.48841e+03 -4.30860e+03 3.11711e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.79477e+02 9.89268e+02 3.29421e-06 + + Step Time + 4000 8.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.79599e+01 3.08342e+02 7.34818e+01 5.65115e+01 -6.89715e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66534e+03 -2.23100e+02 -1.91427e+02 -2.29640e+03 1.27093e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.75977e+03 1.15571e+03 -4.60406e+03 -4.30718e+03 2.90491e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.79622e+02 -1.53953e+03 2.67102e-06 + + Step Time + 4500 9.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.59746e+01 3.22102e+02 1.05477e+02 6.58136e+01 -7.03141e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68562e+03 -7.67844e+01 -1.93380e+02 -2.45019e+03 1.30373e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.72327e+03 1.07047e+03 -4.65280e+03 -4.30163e+03 2.69066e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.95557e+02 -8.04666e+01 2.75035e-06 + + Step Time + 5000 10.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.68375e+01 3.35808e+02 8.56136e+01 4.46500e+01 -6.87358e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66248e+03 -5.33939e+01 -1.91238e+02 -2.47295e+03 1.37287e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.72675e+03 1.18511e+03 -4.54163e+03 -4.30382e+03 2.97882e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.78086e+02 1.00860e+02 2.86014e-06 + + Step Time + 5500 11.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.91715e+01 3.31100e+02 8.06545e+01 6.18605e+01 -6.86861e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67910e+03 -8.50945e+01 -1.90629e+02 -2.37860e+03 1.30446e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.66706e+03 1.14914e+03 -4.51793e+03 -4.30513e+03 2.88838e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.73157e+02 -2.16494e+03 3.24122e-06 + + Step Time + 6000 12.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.64825e+01 3.29484e+02 1.03690e+02 5.85232e+01 -6.79968e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66402e+03 -6.35960e+01 -1.91053e+02 -2.44436e+03 1.28386e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.68326e+03 1.17009e+03 -4.51317e+03 -4.30702e+03 2.94106e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.76588e+02 2.43733e+02 2.88534e-06 + + Step Time + 6500 13.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.70243e+01 3.35525e+02 9.29683e+01 4.70922e+01 -6.81203e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65031e+03 -5.19895e+01 -1.90951e+02 -2.51858e+03 1.36462e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.74957e+03 1.15233e+03 -4.59724e+03 -4.31048e+03 2.89642e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.75760e+02 4.54220e+02 3.16183e-06 + + Step Time + 7000 14.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.17841e+01 4.13662e+02 7.01565e+01 5.11579e+01 -6.82657e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65829e+03 -1.32394e+02 -1.89039e+02 -2.38837e+03 1.43794e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.64436e+03 1.14295e+03 -4.50142e+03 -4.30341e+03 2.87283e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.60355e+02 -2.10882e+03 2.83299e-06 + + Step Time + 7500 15.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.88948e+01 3.31823e+02 5.72996e+01 5.33430e+01 -6.88087e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66499e+03 -9.13299e+01 -1.92556e+02 -2.35008e+03 1.38329e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.66614e+03 1.12380e+03 -4.54235e+03 -4.30133e+03 2.82470e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.88808e+02 -8.03879e+02 2.43557e-06 + + Step Time + 8000 16.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.09023e+01 3.16046e+02 8.93139e+01 5.36070e+01 -6.89952e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67605e+03 -6.15000e+01 -1.91775e+02 -2.45727e+03 1.23252e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.75037e+03 1.18123e+03 -4.56914e+03 -4.30763e+03 2.96906e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.82446e+02 4.59255e+02 2.61385e-06 + + Step Time + 8500 17.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.10397e+01 3.07608e+02 9.52777e+01 6.28405e+01 -6.91390e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67842e+03 -8.35532e+00 -1.92023e+02 -2.39204e+03 1.51729e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.60925e+03 1.12210e+03 -4.48715e+03 -4.31094e+03 2.82043e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.84465e+02 2.09849e+03 3.45682e-06 + + Step Time + 9000 18.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.38926e+01 2.97404e+02 9.32956e+01 6.16123e+01 -6.92230e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67793e+03 -6.99525e+01 -1.93452e+02 -2.46546e+03 1.43791e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.75372e+03 1.05565e+03 -4.69807e+03 -4.30706e+03 2.65342e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.96141e+02 8.94227e+02 2.67456e-06 + + Step Time + 9500 19.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.28888e+01 3.46184e+02 1.24467e+02 6.48046e+01 -7.01380e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.69316e+03 -7.83468e+01 -1.91244e+02 -2.41122e+03 1.52963e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.62968e+03 1.09606e+03 -4.53362e+03 -4.30281e+03 2.75497e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.78132e+02 6.91844e+02 2.66217e-06 + + Step Time + 10000 20.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.77579e+01 3.21388e+02 1.15469e+02 6.22916e+01 -6.86095e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65860e+03 -1.21148e+02 -1.91705e+02 -2.38605e+03 1.32497e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.68496e+03 1.17438e+03 -4.51059e+03 -4.31003e+03 2.95183e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.81879e+02 -1.84912e+02 2.71060e-06 + + Step Time + 10500 21.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.40382e+01 3.01024e+02 1.07809e+02 5.98763e+01 -6.87490e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67827e+03 -1.30607e+02 -1.91758e+02 -2.28182e+03 1.56679e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.58991e+03 1.20044e+03 -4.38946e+03 -4.30995e+03 3.01734e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.82304e+02 7.75361e+02 2.91599e-06 + + Step Time + 11000 22.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.54923e+01 3.05336e+02 9.56034e+01 6.24835e+01 -6.89743e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66887e+03 -6.18152e+01 -1.88497e+02 -2.35218e+03 1.32038e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.59731e+03 1.19233e+03 -4.40497e+03 -4.30215e+03 2.99696e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.56016e+02 1.61700e+02 2.52047e-06 + + Step Time + 11500 23.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.43824e+01 3.11493e+02 1.00793e+02 5.70340e+01 -6.85817e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68039e+03 -6.62719e+01 -1.88060e+02 -2.47369e+03 1.36449e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.74512e+03 1.20372e+03 -4.54140e+03 -4.30608e+03 3.02558e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.52523e+02 -1.82604e+03 2.66424e-06 + + Step Time + 12000 24.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.57472e+01 3.19802e+02 7.48492e+01 6.23478e+01 -6.79080e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66968e+03 -8.01446e+01 -1.89205e+02 -2.41773e+03 1.40135e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.72066e+03 1.23818e+03 -4.48248e+03 -4.30649e+03 3.11221e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.61685e+02 -4.98814e+02 2.76364e-06 + + Step Time + 12500 25.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.22560e+01 3.19410e+02 9.17160e+01 6.15506e+01 -7.00154e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.69653e+03 -5.23434e+01 -1.89450e+02 -2.42136e+03 1.44732e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.69702e+03 1.25334e+03 -4.44368e+03 -4.31105e+03 3.15031e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.63651e+02 3.88863e+02 2.96176e-06 + + Step Time + 13000 26.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.04900e+01 3.08934e+02 9.85420e+01 6.06183e+01 -7.01606e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.69528e+03 -7.82301e+01 -1.89799e+02 -2.36941e+03 1.26015e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.66514e+03 1.07192e+03 -4.59322e+03 -4.30036e+03 2.69429e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.66461e+02 3.08075e+03 2.32963e-06 + + Step Time + 13500 27.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.31324e+01 4.05134e+02 9.81235e+01 4.71705e+01 -6.71626e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66296e+03 -1.24109e+02 -1.89111e+02 -2.43372e+03 1.45909e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.66715e+03 1.15388e+03 -4.51327e+03 -4.29977e+03 2.90031e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.60929e+02 -2.29845e+03 2.89149e-06 + + Step Time + 14000 28.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.18754e+01 3.05667e+02 7.98246e+01 6.61573e+01 -6.99625e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67776e+03 -6.13487e+01 -1.90500e+02 -2.43081e+03 1.26822e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.74707e+03 1.21374e+03 -4.53332e+03 -4.30233e+03 3.05078e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.72111e+02 -8.26663e+02 3.64873e-06 + + Step Time + 14500 29.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.87614e+01 3.28083e+02 7.56880e+01 4.57401e+01 -6.71568e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63512e+03 -1.18363e+01 -1.91102e+02 -2.49515e+03 1.23123e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.71853e+03 1.23252e+03 -4.48601e+03 -4.29848e+03 3.09798e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.76983e+02 -5.74473e+01 2.20887e-06 + + Step Time + 15000 30.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.53135e+01 3.51366e+02 1.01350e+02 5.74613e+01 -6.85214e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66060e+03 -6.81846e+01 -1.91140e+02 -2.42049e+03 1.44414e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.60736e+03 1.16307e+03 -4.44429e+03 -4.29772e+03 2.92340e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.77287e+02 1.07713e+02 2.99419e-06 + + Step Time + 15500 31.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.46351e+01 3.51862e+02 7.78869e+01 4.38803e+01 -6.81619e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65676e+03 -1.60365e+01 -1.91135e+02 -2.45103e+03 1.45072e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.61844e+03 1.18925e+03 -4.42919e+03 -4.29603e+03 2.98922e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.77250e+02 1.18631e+03 2.64054e-06 + + Step Time + 16000 32.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.75546e+01 3.20739e+02 7.03229e+01 4.45857e+01 -6.80814e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64613e+03 -4.05791e+01 -1.91073e+02 -2.49621e+03 1.43528e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.73407e+03 1.12012e+03 -4.61395e+03 -4.29513e+03 2.81546e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.76749e+02 1.88215e+03 2.73932e-06 + + Step Time + 16500 33.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.82955e+01 2.45108e+02 9.76407e+01 6.47010e+01 -6.85653e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67057e+03 -1.13083e+02 -1.91185e+02 -2.34089e+03 1.45361e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.71147e+03 1.06383e+03 -4.64764e+03 -4.30264e+03 2.67398e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.77653e+02 -1.25757e+03 2.78611e-06 + + Step Time + 17000 34.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.39263e+01 3.38216e+02 7.87654e+01 5.57224e+01 -6.91602e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68049e+03 -1.35336e+02 -1.91202e+02 -2.33143e+03 1.55863e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.64289e+03 1.26116e+03 -4.38172e+03 -4.30198e+03 3.16997e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.77796e+02 1.17919e+03 2.92171e-06 + + Step Time + 17500 35.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.66475e+01 3.08577e+02 1.06809e+02 6.37647e+01 -6.88224e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66733e+03 -2.31716e+00 -1.91505e+02 -2.45809e+03 1.41065e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.62925e+03 1.26167e+03 -4.36758e+03 -4.30296e+03 3.17126e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.80253e+02 1.30929e+03 2.81758e-06 + + Step Time + 18000 36.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.73537e+01 2.95484e+02 1.07584e+02 5.05680e+01 -6.68877e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63510e+03 -7.33433e+01 -1.90116e+02 -2.45716e+03 1.22662e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.72876e+03 1.23766e+03 -4.49110e+03 -4.30775e+03 3.11089e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.69012e+02 -1.48657e+03 3.30707e-06 + + Step Time + 18500 37.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.65643e+01 3.15687e+02 8.24753e+01 6.02998e+01 -6.99839e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.69264e+03 -1.21577e+02 -1.91322e+02 -2.38583e+03 1.29004e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.76433e+03 1.16682e+03 -4.59751e+03 -4.30084e+03 2.93283e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.78764e+02 -7.80985e+02 2.85898e-06 + + Step Time + 19000 38.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.23600e+01 3.24840e+02 9.91870e+01 5.67500e+01 -6.68457e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63158e+03 -7.73731e+01 -1.91273e+02 -2.37936e+03 1.32773e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.61036e+03 1.14728e+03 -4.46309e+03 -4.29906e+03 2.88371e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.78365e+02 -4.42533e+02 2.45567e-06 + + Step Time + 19500 39.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.29156e+01 3.05165e+02 1.28807e+02 6.08802e+01 -6.78868e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65414e+03 -2.45536e+01 -1.90878e+02 -2.42252e+03 1.39923e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.61120e+03 1.23797e+03 -4.37323e+03 -4.29751e+03 3.11168e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.75169e+02 9.46712e+01 3.59100e-06 + + Step Time + 20000 40.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.55270e+01 4.07993e+02 1.00092e+02 7.39936e+01 -6.96578e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.69350e+03 -2.77306e+01 -1.89758e+02 -2.55349e+03 1.35698e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.68814e+03 1.18258e+03 -4.50557e+03 -4.29612e+03 2.97244e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.66128e+02 1.31283e+03 3.18189e-06 + + Step Time + 20500 41.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.42569e+01 3.40301e+02 8.23182e+01 6.05741e+01 -6.85876e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65723e+03 -1.98425e+02 -1.89451e+02 -2.33314e+03 1.42855e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.70480e+03 1.23776e+03 -4.46703e+03 -4.30169e+03 3.11115e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.63657e+02 -2.01539e+03 3.58703e-06 + + Step Time + 21000 42.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.94804e+01 3.45241e+02 8.61119e+01 5.14802e+01 -6.83426e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65425e+03 -5.20330e+01 -1.90137e+02 -2.45134e+03 1.44130e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.66815e+03 1.21191e+03 -4.45624e+03 -4.29551e+03 3.04618e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.69183e+02 3.53541e+02 3.20035e-06 + + Step Time + 21500 43.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.92881e+01 3.16737e+02 9.22188e+01 6.75285e+01 -6.86892e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66647e+03 -3.77100e+01 -1.90627e+02 -2.46236e+03 1.21581e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.70668e+03 1.23785e+03 -4.46883e+03 -4.30169e+03 3.11136e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.73139e+02 5.65599e+02 2.88250e-06 + + Step Time + 22000 44.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.41554e+01 4.11236e+02 1.01223e+02 5.63496e+01 -6.83474e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66177e+03 -8.20091e+01 -1.89604e+02 -2.40636e+03 1.55481e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.53814e+03 1.13451e+03 -4.40363e+03 -4.29521e+03 2.85162e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.64887e+02 1.48319e+03 3.04423e-06 + + Step Time + 22500 45.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.35425e+01 2.97519e+02 1.04689e+02 7.11875e+01 -6.95615e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.69050e+03 -7.73944e+01 -1.87384e+02 -2.39115e+03 1.59487e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.64696e+03 1.26857e+03 -4.37839e+03 -4.30577e+03 3.18858e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.47143e+02 6.90973e+02 4.29827e-06 + + Step Time + 23000 46.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.80680e+01 2.86580e+02 7.80570e+01 5.82886e+01 -6.93721e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68579e+03 -3.10639e+01 -1.89177e+02 -2.44829e+03 1.51832e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.73843e+03 1.14676e+03 -4.59167e+03 -4.29825e+03 2.88241e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.61459e+02 -1.03504e+02 3.04547e-06 + + Step Time + 23500 47.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.69936e+01 3.45293e+02 8.88452e+01 7.95938e+01 -7.10441e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.69422e+03 -9.95707e+01 -1.91100e+02 -2.46704e+03 1.42623e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.74569e+03 1.18145e+03 -4.56423e+03 -4.29296e+03 2.96961e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.76970e+02 5.50966e+01 3.75993e-06 + + Step Time + 24000 48.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.25243e+01 3.46220e+02 8.26231e+01 4.04328e+01 -6.79598e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66911e+03 -3.36553e+01 -1.90500e+02 -2.44683e+03 1.25455e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.69963e+03 1.09208e+03 -4.60755e+03 -4.29113e+03 2.74498e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.72113e+02 1.29852e+03 2.88084e-06 + + Step Time + 24500 49.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.27508e+01 3.87204e+02 8.24976e+01 6.11779e+01 -6.79799e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66712e+03 -4.59168e+01 -1.90354e+02 -2.47603e+03 1.32099e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.68050e+03 1.20567e+03 -4.47483e+03 -4.29567e+03 3.03049e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.70935e+02 -6.38515e+02 3.08744e-06 + + Step Time + 25000 50.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.66855e+01 3.40965e+02 9.57982e+01 5.36544e+01 -6.83762e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65481e+03 -7.55668e+01 -1.89634e+02 -2.36020e+03 1.40833e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.59911e+03 1.19636e+03 -4.40275e+03 -4.29738e+03 3.00708e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.65130e+02 -2.91562e+02 2.36279e-06 + + Step Time + 25500 51.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.18795e+01 2.77600e+02 9.55315e+01 6.60733e+01 -6.91070e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67246e+03 6.26396e+00 -1.89557e+02 -2.53780e+03 1.19824e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.79955e+03 1.22213e+03 -4.57743e+03 -4.30030e+03 3.07185e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.64511e+02 6.00122e+02 3.39728e-06 + + Step Time + 26000 52.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.49321e+01 2.85035e+02 6.30276e+01 4.92917e+01 -6.82943e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67333e+03 -2.53225e+01 -1.89809e+02 -2.39956e+03 1.45529e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.68703e+03 1.15366e+03 -4.53337e+03 -4.29586e+03 2.89976e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.66535e+02 4.10147e+02 3.26457e-06 + + Step Time + 26500 53.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.31424e+01 3.12313e+02 8.63708e+01 6.12802e+01 -6.91370e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66857e+03 -8.38329e+01 -1.87585e+02 -2.31695e+03 1.47411e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.60333e+03 1.11953e+03 -4.48380e+03 -4.28933e+03 2.81396e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.48742e+02 -9.58371e+02 2.80250e-06 + + Step Time + 27000 54.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.04777e+01 2.96711e+02 9.78876e+01 5.63859e+01 -6.89119e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67089e+03 -8.49891e+01 -1.87545e+02 -2.38272e+03 1.40237e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.70134e+03 1.16660e+03 -4.53474e+03 -4.29815e+03 2.93229e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.48425e+02 -7.05382e+02 3.84055e-06 + + Step Time + 27500 55.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.20571e+01 3.24660e+02 8.05693e+01 4.22939e+01 -6.84573e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65658e+03 -1.02783e+02 -1.88019e+02 -2.44543e+03 1.21289e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.78879e+03 1.19627e+03 -4.59252e+03 -4.29586e+03 3.00686e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.52197e+02 -5.06193e+02 2.74564e-06 + + Step Time + 28000 56.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.43926e+01 3.06889e+02 9.34556e+01 6.77437e+01 -6.95248e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68271e+03 -9.45332e+01 -1.89458e+02 -2.37237e+03 1.28675e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.69487e+03 1.17473e+03 -4.52014e+03 -4.29683e+03 2.95273e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.63714e+02 -6.22483e+02 3.21043e-06 + + Step Time + 28500 57.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.22719e+01 2.81780e+02 1.04370e+02 6.88726e+01 -7.05276e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.70541e+03 4.83086e+01 -1.89166e+02 -2.43142e+03 1.42665e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.63478e+03 1.13160e+03 -4.50318e+03 -4.29725e+03 2.84430e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.61376e+02 2.42016e+03 3.47187e-06 + + Step Time + 29000 58.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.25705e+01 3.14871e+02 7.94175e+01 5.38901e+01 -6.80064e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65324e+03 -1.96092e+01 -1.89399e+02 -2.45769e+03 1.55736e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.67025e+03 1.15367e+03 -4.51658e+03 -4.29629e+03 2.89978e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.63239e+02 -4.86786e+01 2.53407e-06 + + Step Time + 29500 59.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.08396e+01 2.99768e+02 9.29255e+01 6.18584e+01 -6.85085e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.69428e+03 -5.84385e+01 -1.86872e+02 -2.32559e+03 1.66557e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.60009e+03 1.21054e+03 -4.38955e+03 -4.29748e+03 3.04273e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.43081e+02 -8.26016e+02 3.16449e-06 + + Step Time + 30000 60.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.55490e+01 3.35547e+02 9.61428e+01 5.91918e+01 -6.97999e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68284e+03 -1.26197e+02 -1.87413e+02 -2.30865e+03 1.40729e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.63492e+03 1.22065e+03 -4.41428e+03 -4.29799e+03 3.06813e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.47370e+02 7.23075e+01 2.87993e-06 + + Step Time + 30500 61.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.14722e+01 3.04974e+02 8.26683e+01 5.92549e+01 -6.93977e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67920e+03 -3.80618e+01 -1.86788e+02 -2.34957e+03 1.32660e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.62953e+03 1.21660e+03 -4.41293e+03 -4.29481e+03 3.05796e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.42418e+02 2.05623e+03 2.84340e-06 + + Step Time + 31000 62.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.30209e+01 2.86073e+02 1.03765e+02 6.45650e+01 -6.83274e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66803e+03 -9.16234e+01 -1.88566e+02 -2.42697e+03 1.36611e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.75799e+03 1.14476e+03 -4.61322e+03 -4.29600e+03 2.87740e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.56565e+02 -1.64232e+03 2.91862e-06 + + Step Time + 31500 63.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.37928e+01 2.66120e+02 9.58496e+01 6.85295e+01 -6.90907e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67022e+03 -2.22153e+01 -1.89905e+02 -2.46972e+03 1.31676e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.72301e+03 1.21881e+03 -4.50419e+03 -4.29484e+03 3.06352e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.67315e+02 1.01971e+02 2.67874e-06 + + Step Time + 32000 64.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.96067e+01 3.14815e+02 1.01126e+02 6.46954e+01 -6.90974e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67481e+03 4.78948e+01 -1.88607e+02 -2.49054e+03 1.34147e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.64858e+03 1.22151e+03 -4.42707e+03 -4.29884e+03 3.07030e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.56893e+02 1.08939e+03 3.95968e-06 + + Step Time + 32500 65.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.46188e+01 2.89267e+02 1.10071e+02 5.64571e+01 -6.83681e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65829e+03 -1.43974e+02 -1.89782e+02 -2.37250e+03 1.38803e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.72216e+03 1.15417e+03 -4.56799e+03 -4.29751e+03 2.90104e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.66324e+02 -2.13167e+03 3.13810e-06 + + Step Time + 33000 66.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.38175e+01 2.71521e+02 6.36117e+01 5.22863e+01 -6.77901e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65841e+03 -5.32219e+01 -1.90102e+02 -2.41247e+03 1.52190e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.71755e+03 1.14786e+03 -4.56969e+03 -4.29334e+03 2.88518e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.68900e+02 -4.66096e+02 2.77880e-06 + + Step Time + 33500 67.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.83162e+01 3.20451e+02 8.65462e+01 5.09608e+01 -6.78649e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65162e+03 -3.42165e+01 -1.88878e+02 -2.41759e+03 1.49220e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.63359e+03 1.11244e+03 -4.52116e+03 -4.28962e+03 2.79614e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.59065e+02 1.00496e+03 2.35563e-06 + + Step Time + 34000 68.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.61459e+01 3.54296e+02 9.39737e+01 4.74169e+01 -6.76617e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65046e+03 -1.03632e+02 -1.87950e+02 -2.47082e+03 1.29284e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.74851e+03 1.23213e+03 -4.51638e+03 -4.28776e+03 3.09701e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.51651e+02 -1.66875e+03 3.48511e-06 + + Step Time + 34500 69.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.85393e+01 2.79930e+02 8.54869e+01 6.33965e+01 -6.86405e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67619e+03 -6.40903e+01 -1.87573e+02 -2.43794e+03 1.51877e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.74343e+03 1.15783e+03 -4.58560e+03 -4.29021e+03 2.91024e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.48643e+02 -7.54469e+01 2.95345e-06 + + Step Time + 35000 70.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.30438e+01 3.81288e+02 8.48050e+01 6.29558e+01 -6.92603e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.69128e+03 -9.83488e+01 -1.88997e+02 -2.32907e+03 1.25967e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.58656e+03 1.19650e+03 -4.39006e+03 -4.28801e+03 3.00744e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.60017e+02 6.63533e+02 2.81263e-06 + + Step Time + 35500 71.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.30160e+01 3.71890e+02 9.34331e+01 7.07198e+01 -6.94792e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68708e+03 -3.42186e+01 -1.90644e+02 -2.41407e+03 1.55242e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.59866e+03 1.26811e+03 -4.33055e+03 -4.28964e+03 3.18743e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.73275e+02 1.52123e+03 3.27567e-06 + + Step Time + 36000 72.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.96131e+01 3.57325e+02 8.99001e+01 5.45266e+01 -6.95798e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67922e+03 -1.11519e+02 -1.88885e+02 -2.39128e+03 1.42812e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.67369e+03 1.24503e+03 -4.42866e+03 -4.28690e+03 3.12943e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.59122e+02 -1.21543e+03 3.17818e-06 + + Step Time + 36500 73.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.20146e+01 2.95931e+02 9.85048e+01 6.57690e+01 -6.89344e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66537e+03 -6.04842e+01 -1.88453e+02 -2.36116e+03 1.37651e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.62248e+03 1.20409e+03 -4.41839e+03 -4.28788e+03 3.02651e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.55662e+02 -4.34545e+02 2.90414e-06 + + Step Time + 37000 74.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.55142e+01 3.29817e+02 1.04900e+02 6.99379e+01 -6.90606e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68655e+03 -3.22381e+01 -1.88724e+02 -2.41976e+03 1.33009e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.63100e+03 1.17957e+03 -4.45143e+03 -4.29245e+03 2.96488e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.57832e+02 7.38307e+02 2.95506e-06 + + Step Time + 37500 75.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.83294e+01 3.31570e+02 8.58966e+01 5.51010e+01 -6.84753e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66715e+03 -4.48924e+01 -1.87631e+02 -2.44046e+03 1.27423e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.68866e+03 1.13736e+03 -4.55130e+03 -4.28959e+03 2.85878e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.49107e+02 5.33587e+02 3.39710e-06 + + Step Time + 38000 76.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.80734e+01 2.71171e+02 9.18095e+01 5.51501e+01 -6.88339e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66484e+03 -8.96518e+01 -1.89093e+02 -2.40157e+03 1.51780e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.72405e+03 1.14743e+03 -4.57662e+03 -4.29651e+03 2.88410e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.60788e+02 9.67756e+02 2.68101e-06 + + Step Time + 38500 77.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.67852e+01 3.01722e+02 8.97460e+01 5.51170e+01 -6.95105e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.69039e+03 -5.79113e+01 -1.89482e+02 -2.39032e+03 1.39348e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.70233e+03 1.19519e+03 -4.50714e+03 -4.29801e+03 3.00414e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.63911e+02 1.35673e+03 3.70317e-06 + + Step Time + 39000 78.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.35052e+01 3.13815e+02 9.22413e+01 6.59705e+01 -6.86326e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65985e+03 -6.67930e+01 -1.90455e+02 -2.35238e+03 1.42922e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.60789e+03 1.09467e+03 -4.51322e+03 -4.29437e+03 2.75148e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.71746e+02 1.31291e+02 3.70161e-06 + + Step Time + 39500 79.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.03068e+01 2.90205e+02 8.34336e+01 6.70060e+01 -6.88228e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68246e+03 -1.50571e+02 -1.90143e+02 -2.26434e+03 1.43833e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.64962e+03 1.18888e+03 -4.46074e+03 -4.29677e+03 2.98827e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.69229e+02 -3.53159e+02 2.83438e-06 + + Step Time + 40000 80.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.96159e+01 3.21110e+02 8.94281e+01 7.00041e+01 -6.95088e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67137e+03 -3.60992e+01 -1.89073e+02 -2.27285e+03 1.49839e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.49634e+03 1.13719e+03 -4.35915e+03 -4.28726e+03 2.85837e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.60623e+02 1.85846e+03 2.56865e-06 + + Step Time + 40500 81.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.59991e+01 3.00843e+02 8.02490e+01 4.80534e+01 -6.76074e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64493e+03 -7.17585e+01 -1.88629e+02 -2.40682e+03 1.26610e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.70714e+03 1.23917e+03 -4.46797e+03 -4.29313e+03 3.11469e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.57072e+02 9.17970e+01 3.18373e-06 + + Step Time + 41000 82.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.88000e+01 3.22047e+02 9.21918e+01 6.93657e+01 -7.05803e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.69785e+03 -3.82514e+01 -1.89906e+02 -2.46940e+03 1.44933e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.71513e+03 1.19683e+03 -4.51830e+03 -4.29517e+03 3.00827e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.67321e+02 2.11647e+03 2.58129e-06 + + Step Time + 41500 83.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.88044e+01 2.75699e+02 7.83369e+01 5.35658e+01 -6.87653e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66269e+03 -6.92129e+01 -1.88863e+02 -2.35891e+03 1.39015e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.68113e+03 1.16109e+03 -4.52005e+03 -4.29146e+03 2.91842e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.58945e+02 1.50588e+03 2.33466e-06 + + Step Time + 42000 84.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.98765e+01 2.82972e+02 6.79131e+01 5.36155e+01 -6.86698e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67864e+03 5.22520e+01 -1.89146e+02 -2.42372e+03 1.37179e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.65456e+03 1.23008e+03 -4.42449e+03 -4.29815e+03 3.09183e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.61210e+02 3.20275e+03 3.04307e-06 + + Step Time + 42500 85.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.93929e+01 3.76928e+02 8.74142e+01 4.73551e+01 -6.76357e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64658e+03 -6.23155e+01 -1.86913e+02 -2.39113e+03 1.35546e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.60707e+03 1.15895e+03 -4.44812e+03 -4.28878e+03 2.91306e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.43405e+02 -1.06389e+03 2.46759e-06 + + Step Time + 43000 86.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.63285e+01 3.21364e+02 9.42712e+01 5.01720e+01 -6.71716e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64052e+03 -6.17304e+01 -1.87819e+02 -2.47261e+03 1.35709e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.71156e+03 1.19633e+03 -4.51523e+03 -4.28650e+03 3.00701e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.50604e+02 -2.20860e+03 2.36674e-06 + + Step Time + 43500 87.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.49484e+01 2.87998e+02 8.76304e+01 6.21996e+01 -6.91225e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66710e+03 -1.58535e+02 -1.88528e+02 -2.22802e+03 1.51562e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.60475e+03 1.07944e+03 -4.52532e+03 -4.29377e+03 2.71319e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.56263e+02 -1.08384e+03 2.67834e-06 + + Step Time + 44000 88.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.39133e+01 3.50087e+02 8.10288e+01 4.95715e+01 -6.84947e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66707e+03 -5.49596e+01 -1.90219e+02 -2.30922e+03 1.34004e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.54972e+03 1.19488e+03 -4.35484e+03 -4.28904e+03 3.00337e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.69847e+02 -5.67591e+02 3.44507e-06 + + Step Time + 44500 89.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.67697e+01 2.61070e+02 1.14362e+02 5.91092e+01 -6.78851e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65345e+03 -7.33260e+01 -1.90440e+02 -2.43076e+03 1.23242e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.75021e+03 1.15884e+03 -4.59137e+03 -4.29013e+03 2.91278e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.71625e+02 -1.30565e+03 3.77678e-06 + + Step Time + 45000 90.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.10316e+01 3.27863e+02 8.98370e+01 4.69435e+01 -6.73123e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64223e+03 1.12149e+01 -1.91442e+02 -2.50020e+03 1.36210e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.67751e+03 1.10446e+03 -4.57304e+03 -4.28699e+03 2.77610e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.79742e+02 5.74903e+02 2.63194e-06 + + Step Time + 45500 91.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.54271e+01 3.34792e+02 8.98398e+01 4.24347e+01 -6.70632e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64300e+03 -1.91082e+02 -1.91375e+02 -2.26778e+03 1.34630e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.65283e+03 1.17138e+03 -4.48144e+03 -4.28685e+03 2.94430e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.79200e+02 -2.05972e+03 2.83557e-06 + + Step Time + 46000 92.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.89200e+01 3.40870e+02 8.34059e+01 6.28410e+01 -6.83184e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66559e+03 -1.00735e+02 -1.92095e+02 -2.37796e+03 1.29894e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.68728e+03 1.03130e+03 -4.65597e+03 -4.28254e+03 2.59221e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.85049e+02 -1.40400e+03 2.20316e-06 + + Step Time + 46500 93.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.78275e+01 3.47226e+02 8.31880e+01 5.27246e+01 -6.80515e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65603e+03 -1.09172e+02 -1.92418e+02 -2.37439e+03 1.38640e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.67922e+03 1.18428e+03 -4.49493e+03 -4.28549e+03 2.97673e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.87684e+02 -4.67321e+02 2.93917e-06 + + Step Time + 47000 94.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.68129e+01 2.95712e+02 9.54850e+01 5.47120e+01 -6.79119e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64829e+03 -4.29521e+01 -1.93097e+02 -2.48187e+03 1.52970e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.71731e+03 1.20338e+03 -4.51393e+03 -4.28448e+03 3.02474e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.93231e+02 4.56575e+02 2.46043e-06 + + Step Time + 47500 95.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.30117e+01 2.73148e+02 8.27124e+01 6.69311e+01 -7.03948e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.71131e+03 -8.67306e+01 -1.92283e+02 -2.40978e+03 1.47780e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.77356e+03 1.24248e+03 -4.53107e+03 -4.28995e+03 3.12302e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.86585e+02 1.63537e+03 2.97189e-06 + + Step Time + 48000 96.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.31561e+01 2.94298e+02 9.95484e+01 6.88751e+01 -6.93031e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68011e+03 -3.75061e+01 -1.90362e+02 -2.47020e+03 1.31112e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.72812e+03 1.28884e+03 -4.43928e+03 -4.28841e+03 3.23954e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.70998e+02 1.26017e+03 3.13352e-06 + + Step Time + 48500 97.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.23200e+01 3.05832e+02 6.42749e+01 3.66723e+01 -6.81752e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65669e+03 -8.00643e+01 -1.89354e+02 -2.28743e+03 1.46343e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.60491e+03 1.18330e+03 -4.42161e+03 -4.28624e+03 2.97426e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.62881e+02 -1.44409e+00 2.54812e-06 + + Step Time + 49000 98.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.90454e+01 3.47339e+02 8.70463e+01 6.10173e+01 -6.73724e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64418e+03 -7.86851e+01 -1.88791e+02 -2.46151e+03 1.37244e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.68822e+03 1.22482e+03 -4.46340e+03 -4.28320e+03 3.07862e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.58370e+02 -1.15511e+03 3.15123e-06 + + Step Time + 49500 99.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.56818e+01 3.51628e+02 7.31889e+01 6.17981e+01 -6.88700e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68347e+03 -1.29290e+02 -1.87052e+02 -2.33690e+03 1.54116e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.65719e+03 1.20574e+03 -4.45146e+03 -4.28752e+03 3.03065e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.44504e+02 -1.49860e+03 3.26943e-06 + + Step Time + 50000 100.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.99457e+01 3.28027e+02 8.90148e+01 5.35886e+01 -6.86697e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68196e+03 1.41357e+01 -1.88353e+02 -2.42617e+03 1.37880e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.64076e+03 1.13899e+03 -4.50176e+03 -4.28754e+03 2.86289e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.54862e+02 8.29680e+02 2.66872e-06 + + Step Time + 50500 101.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.48702e+01 2.89744e+02 7.70977e+01 5.26183e+01 -6.82357e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65730e+03 -9.26472e+01 -1.90517e+02 -2.37142e+03 1.42542e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.71183e+03 1.05398e+03 -4.65785e+03 -4.28727e+03 2.64920e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.72252e+02 -9.18544e+02 2.48520e-06 + + Step Time + 51000 102.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.34062e+01 3.21572e+02 6.89146e+01 5.42252e+01 -6.83327e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66523e+03 -8.09380e+01 -1.91557e+02 -2.36467e+03 1.32409e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.66871e+03 1.24000e+03 -4.42871e+03 -4.28564e+03 3.11677e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.80674e+02 4.77369e+02 3.79861e-06 + + Step Time + 51500 103.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.20297e+01 3.30649e+02 5.87590e+01 3.75717e+01 -6.79119e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64770e+03 -6.57092e+01 -1.90365e+02 -2.43703e+03 1.25273e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.73331e+03 1.12951e+03 -4.60380e+03 -4.28573e+03 2.83907e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.71018e+02 1.41512e+03 2.39087e-06 + + Step Time + 52000 104.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.67050e+01 2.87884e+02 9.22436e+01 5.75616e+01 -6.91233e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67233e+03 -2.33113e+01 -1.90101e+02 -2.41699e+03 1.50956e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.66430e+03 1.12728e+03 -4.53703e+03 -4.28598e+03 2.83344e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.68893e+02 9.96185e+02 3.03227e-06 + + Step Time + 52500 105.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.82770e+01 2.76486e+02 8.45889e+01 6.28813e+01 -6.94113e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68599e+03 -3.75960e+01 -1.91089e+02 -2.49662e+03 1.34665e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.78133e+03 1.16002e+03 -4.62132e+03 -4.28491e+03 2.91573e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.76879e+02 4.33785e+02 2.96540e-06 + + Step Time + 53000 106.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.36095e+01 2.43213e+02 8.88876e+01 7.53504e+01 -6.98134e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.69809e+03 -8.94930e+01 -1.90868e+02 -2.34063e+03 1.36981e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.72802e+03 1.20047e+03 -4.52754e+03 -4.28818e+03 3.01743e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.75089e+02 3.06214e+01 2.84721e-06 + + Step Time + 53500 107.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.80584e+01 3.38377e+02 9.63547e+01 5.49924e+01 -6.73827e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63813e+03 -1.43576e+01 -1.91470e+02 -2.56398e+03 1.33252e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.72364e+03 1.16689e+03 -4.55675e+03 -4.27953e+03 2.93302e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.79969e+02 7.76549e+02 2.88743e-06 + + Step Time + 54000 108.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.76263e+01 3.20239e+02 1.03930e+02 5.76777e+01 -6.81838e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66425e+03 1.33569e+01 -1.90194e+02 -2.45579e+03 1.45343e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.61888e+03 1.28187e+03 -4.33701e+03 -4.28477e+03 3.22201e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.69643e+02 2.00127e+03 3.54972e-06 + + Step Time + 54500 109.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.93927e+01 2.90192e+02 8.75433e+01 5.52767e+01 -6.94916e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66969e+03 -1.28341e+02 -1.88700e+02 -2.33983e+03 1.35922e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.70518e+03 1.19971e+03 -4.50547e+03 -4.28579e+03 3.01551e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.57638e+02 2.39855e+02 2.30832e-06 + + Step Time + 55000 110.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.19250e+01 3.37889e+02 8.43072e+01 4.26569e+01 -6.79483e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65372e+03 -1.32027e+02 -1.89741e+02 -2.34027e+03 1.57896e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.63787e+03 1.21824e+03 -4.41963e+03 -4.28123e+03 3.06209e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.65995e+02 -1.23260e+03 2.25264e-06 + + Step Time + 55500 111.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.63524e+01 3.22167e+02 7.95185e+01 6.48100e+01 -6.98051e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68237e+03 -4.28675e+01 -1.89358e+02 -2.43499e+03 1.26838e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.70688e+03 1.07245e+03 -4.63443e+03 -4.28390e+03 2.69563e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.62913e+02 1.39125e+03 2.47220e-06 + + Step Time + 56000 112.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.81233e+01 3.03758e+02 1.07531e+02 6.77318e+01 -6.90879e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67767e+03 -1.17441e+01 -1.89023e+02 -2.59387e+03 1.33985e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.80808e+03 1.16566e+03 -4.64242e+03 -4.28490e+03 2.92992e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.60227e+02 8.16149e+02 2.97659e-06 + + Step Time + 56500 113.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.27943e+01 3.09103e+02 1.03682e+02 6.45843e+01 -6.94281e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66496e+03 -3.28352e+01 -1.90174e+02 -2.42264e+03 1.44622e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.64277e+03 1.18583e+03 -4.45694e+03 -4.28407e+03 2.98061e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.69480e+02 6.84459e+02 3.71878e-06 + + Step Time + 57000 114.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.88337e+01 3.43360e+02 8.15904e+01 4.42726e+01 -6.84343e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65718e+03 -1.36788e+02 -1.91331e+02 -2.33333e+03 1.37259e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.67016e+03 1.21124e+03 -4.45892e+03 -4.28546e+03 3.04449e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.78843e+02 -1.17848e+03 3.17504e-06 + + Step Time + 57500 115.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.25715e+01 3.32195e+02 8.93127e+01 6.76774e+01 -6.79550e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66898e+03 -8.97144e+01 -1.91009e+02 -2.40197e+03 1.38087e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.64863e+03 1.20545e+03 -4.44319e+03 -4.27375e+03 3.02993e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.76230e+02 1.30397e+02 3.04120e-06 + + Step Time + 58000 116.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.23988e+01 3.21673e+02 7.92234e+01 4.89940e+01 -6.85475e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66869e+03 -3.41431e+00 -1.89811e+02 -2.46566e+03 1.27101e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.69504e+03 1.27394e+03 -4.42110e+03 -4.28105e+03 3.20208e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.66557e+02 5.23723e+02 3.02722e-06 + + Step Time + 58500 117.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.29537e+01 3.37402e+02 7.78130e+01 4.57448e+01 -6.78020e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67846e+03 -4.00774e+01 -1.88911e+02 -2.37209e+03 1.41316e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.61109e+03 1.14207e+03 -4.46903e+03 -4.28359e+03 2.87062e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.59324e+02 1.31420e+03 2.71613e-06 + + Step Time + 59000 118.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.97560e+01 2.96758e+02 8.24893e+01 5.36993e+01 -6.83210e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65370e+03 -1.21707e+02 -1.90665e+02 -2.32425e+03 1.44991e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.68945e+03 1.15389e+03 -4.53557e+03 -4.28113e+03 2.90033e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.73442e+02 -1.84329e+03 3.08924e-06 + + Step Time + 59500 119.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.19420e+01 3.48394e+02 7.65722e+01 4.90735e+01 -6.94690e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66833e+03 -1.92092e+01 -1.89118e+02 -2.51012e+03 1.39759e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.71798e+03 1.11785e+03 -4.60013e+03 -4.27647e+03 2.80975e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.60990e+02 1.41479e+03 2.66580e-06 + + Step Time + 60000 120.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.37389e+01 3.37629e+02 1.09382e+02 5.42939e+01 -6.88052e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65833e+03 -8.98556e+01 -1.88564e+02 -2.40951e+03 1.56637e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.64145e+03 1.11599e+03 -4.52547e+03 -4.27801e+03 2.80507e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.56551e+02 -3.70936e+02 2.60436e-06 + + Step Time + 60500 121.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.97749e+01 2.95520e+02 8.52937e+01 5.03411e+01 -6.83581e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66161e+03 -1.07691e+02 -1.89180e+02 -2.41039e+03 1.45382e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.73940e+03 1.17547e+03 -4.56393e+03 -4.27696e+03 2.95458e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.61487e+02 2.30234e+02 3.96872e-06 + + Step Time + 61000 122.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.32597e+01 4.09399e+02 9.37194e+01 4.77386e+01 -6.72582e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64842e+03 -9.60843e+01 -1.90457e+02 -2.35606e+03 1.48292e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.53535e+03 1.29676e+03 -4.23858e+03 -4.27728e+03 3.25945e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.71767e+02 -1.79141e+02 3.33821e-06 + + Step Time + 61500 123.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.64330e+01 3.21509e+02 9.19389e+01 6.21648e+01 -7.05074e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.69101e+03 -5.82161e+01 -1.90480e+02 -2.46656e+03 1.48659e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.74261e+03 1.12060e+03 -4.62201e+03 -4.27226e+03 2.81666e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.71947e+02 -4.71426e+02 2.23874e-06 + + Step Time + 62000 124.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.85164e+01 3.35819e+02 7.37387e+01 5.04868e+01 -6.75663e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65642e+03 -1.01407e+02 -1.90321e+02 -2.43332e+03 1.44992e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.74468e+03 1.17099e+03 -4.57368e+03 -4.27771e+03 2.94333e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.70662e+02 -2.17616e+02 2.91195e-06 + + Step Time + 62500 125.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.60387e+01 2.52402e+02 9.50417e+01 5.50576e+01 -6.75513e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64935e+03 -4.28042e+01 -1.90479e+02 -2.50354e+03 1.30477e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.81392e+03 1.09588e+03 -4.71803e+03 -4.27718e+03 2.75454e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.71945e+02 -8.86078e+02 2.84515e-06 + + Step Time + 63000 126.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.36867e+01 3.49284e+02 7.99337e+01 6.02906e+01 -6.86600e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66542e+03 -1.91381e+02 -1.90428e+02 -2.24406e+03 1.50684e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.60427e+03 1.21285e+03 -4.39142e+03 -4.27332e+03 3.04853e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.71533e+02 -1.68758e+03 3.75936e-06 + + Step Time + 63500 127.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.97116e+01 3.26432e+02 7.29530e+01 4.83268e+01 -6.78183e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66688e+03 -3.06833e+01 -1.91595e+02 -2.44637e+03 1.31388e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.69350e+03 1.15898e+03 -4.53453e+03 -4.27599e+03 2.91313e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.80986e+02 1.53488e+03 2.39554e-06 + + Step Time + 64000 128.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.84001e+01 3.42200e+02 9.06315e+01 4.45340e+01 -6.82570e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66049e+03 -9.67291e+01 -1.91068e+02 -2.37613e+03 1.44646e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.64084e+03 1.12858e+03 -4.51226e+03 -4.26959e+03 2.83671e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.76709e+02 -3.84202e+02 2.98956e-06 + + Step Time + 64500 129.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.07885e+01 3.13122e+02 9.32221e+01 5.48586e+01 -6.87756e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67506e+03 -7.75297e+01 -1.91972e+02 -2.41335e+03 1.30177e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.72263e+03 1.14964e+03 -4.57299e+03 -4.27602e+03 2.88965e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.84046e+02 8.02209e+02 3.24600e-06 + + Step Time + 65000 130.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.50201e+01 2.90461e+02 9.52553e+01 6.63575e+01 -6.92973e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68427e+03 -1.42233e+02 -1.91977e+02 -2.36437e+03 1.40789e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.74190e+03 1.07671e+03 -4.66518e+03 -4.27153e+03 2.70635e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.84088e+02 9.14690e+02 2.16261e-06 + + Step Time + 65500 131.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.38993e+01 3.62176e+02 9.32429e+01 5.98823e+01 -6.93050e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67857e+03 -5.52303e+01 -1.90701e+02 -2.40406e+03 1.42932e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.63336e+03 1.27244e+03 -4.36092e+03 -4.27229e+03 3.19831e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.73732e+02 -2.11584e+02 3.16345e-06 + + Step Time + 66000 132.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.60828e+01 3.56626e+02 7.43541e+01 5.53749e+01 -6.88755e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67321e+03 -1.35890e+02 -1.92558e+02 -2.39352e+03 1.44203e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.70543e+03 1.11895e+03 -4.58648e+03 -4.26445e+03 2.81252e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.88831e+02 -2.07216e+03 2.67030e-06 + + Step Time + 66500 133.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.00494e+01 3.66899e+02 8.93742e+01 5.40478e+01 -6.79851e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65985e+03 -9.03003e+01 -1.92574e+02 -2.42309e+03 1.37218e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.66502e+03 1.17062e+03 -4.49441e+03 -4.26977e+03 2.94238e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.88960e+02 -3.42785e+02 3.59801e-06 + + Step Time + 67000 134.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.02307e+01 2.85264e+02 7.20685e+01 5.43102e+01 -6.93901e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67927e+03 -1.15590e+02 -1.91894e+02 -2.44319e+03 1.24211e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.85080e+03 1.17622e+03 -4.67458e+03 -4.27522e+03 2.95646e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.83412e+02 -6.67133e+02 3.02551e-06 + + Step Time + 67500 135.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.46792e+01 3.34562e+02 8.10693e+01 4.07164e+01 -6.80207e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65222e+03 -3.64582e+00 -1.93542e+02 -2.47667e+03 1.29862e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.69199e+03 1.11822e+03 -4.57377e+03 -4.26666e+03 2.81067e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.96881e+02 -3.20160e+02 3.08393e-06 + + Step Time + 68000 136.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.62354e+01 3.31412e+02 7.64161e+01 4.48956e+01 -6.77960e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65311e+03 -1.24518e+02 -1.93780e+02 -2.34989e+03 1.23485e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.70562e+03 1.21886e+03 -4.48676e+03 -4.27020e+03 3.06365e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.98837e+02 -3.37251e+02 3.71033e-06 + + Step Time + 68500 137.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.65518e+01 3.19907e+02 6.81159e+01 5.13541e+01 -7.00642e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68962e+03 -1.03784e+02 -1.91758e+02 -2.31522e+03 1.44413e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.66704e+03 1.20946e+03 -4.45758e+03 -4.27151e+03 3.04002e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.82310e+02 2.00146e+03 2.94581e-06 + + Step Time + 69000 138.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.15483e+01 3.26474e+02 9.34444e+01 5.70831e+01 -6.87557e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66196e+03 -4.82663e+01 -1.90612e+02 -2.46090e+03 1.32084e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.69798e+03 1.12915e+03 -4.56883e+03 -4.26609e+03 2.83816e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.73015e+02 1.01260e+03 2.25910e-06 + + Step Time + 69500 139.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.86166e+01 3.19371e+02 8.88933e+01 6.85606e+01 -6.89675e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67470e+03 -7.37981e+01 -1.89115e+02 -2.31386e+03 1.31281e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.60165e+03 1.20771e+03 -4.39394e+03 -4.26834e+03 3.03562e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.60966e+02 5.44936e+02 3.43057e-06 + + Step Time + 70000 140.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.03615e+01 3.94318e+02 1.00120e+02 6.95745e+01 -6.89409e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68393e+03 -2.87720e+01 -1.89440e+02 -2.49666e+03 1.40207e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.66111e+03 1.23578e+03 -4.42533e+03 -4.26699e+03 3.10617e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.63571e+02 -2.78678e+02 3.60835e-06 + + Step Time + 70500 141.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.21791e+01 3.12071e+02 6.54698e+01 4.67407e+01 -6.81864e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65655e+03 -3.08802e+01 -1.89870e+02 -2.48242e+03 1.38233e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.74185e+03 1.09811e+03 -4.64374e+03 -4.26289e+03 2.76014e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.67032e+02 7.88510e+01 2.35235e-06 + + Step Time + 71000 142.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.79839e+01 3.60977e+02 9.19300e+01 5.49475e+01 -6.99605e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.70049e+03 -1.06620e+02 -1.90193e+02 -2.41904e+03 1.37474e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.70002e+03 1.16516e+03 -4.53486e+03 -4.26486e+03 2.92865e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.69635e+02 1.17134e+03 3.16480e-06 + + Step Time + 71500 143.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.54487e+01 3.53785e+02 1.05334e+02 6.88485e+01 -6.59551e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67586e+03 -1.19956e+02 -1.91054e+02 -2.39982e+03 1.51626e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.64825e+03 1.12108e+03 -4.52717e+03 -4.26071e+03 2.81786e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.76594e+02 -1.18132e+03 3.26890e-06 + + Step Time + 72000 144.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.43973e+01 3.43615e+02 8.52864e+01 5.07933e+01 -7.05242e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.70129e+03 -6.09020e+01 -1.89940e+02 -2.41109e+03 1.26397e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.68979e+03 1.18624e+03 -4.50354e+03 -4.26783e+03 2.98166e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.67592e+02 1.17111e+03 2.64895e-06 + + Step Time + 72500 145.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.92252e+01 3.84884e+02 7.99771e+01 5.41335e+01 -6.94677e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68201e+03 -7.70608e+01 -1.89973e+02 -2.41648e+03 1.33613e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.65064e+03 1.12055e+03 -4.53009e+03 -4.25766e+03 2.81654e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.67858e+02 -9.52213e+01 2.43908e-06 + + Step Time + 73000 146.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.33535e+01 3.45202e+02 8.62590e+01 5.42141e+01 -6.84996e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67901e+03 -9.79370e+01 -1.89856e+02 -2.31639e+03 1.31359e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.58965e+03 1.25321e+03 -4.33644e+03 -4.25858e+03 3.14998e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.66916e+02 -3.73173e+01 3.18233e-06 + + Step Time + 73500 147.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.40686e+01 3.25147e+02 9.35900e+01 6.29374e+01 -6.78284e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64456e+03 1.78627e+01 -1.91383e+02 -2.51680e+03 1.30556e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.66537e+03 1.21028e+03 -4.45509e+03 -4.26080e+03 3.04207e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.79265e+02 8.44623e+02 2.91848e-06 + + Step Time + 74000 148.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.62862e+01 3.52836e+02 9.35138e+01 4.80814e+01 -6.75186e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64939e+03 -3.22557e+01 -1.89446e+02 -2.55396e+03 1.23284e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.76781e+03 1.17096e+03 -4.59685e+03 -4.26167e+03 2.94324e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.63618e+02 -5.17635e+02 3.59048e-06 + + Step Time + 74500 149.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.61583e+01 3.49540e+02 7.92352e+01 5.76229e+01 -6.90164e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67128e+03 -1.07800e+02 -1.91701e+02 -2.36742e+03 1.43311e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.65923e+03 1.18200e+03 -4.47723e+03 -4.25927e+03 2.97099e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.81845e+02 -2.47008e+02 3.05076e-06 + + Step Time + 75000 150.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.22942e+01 3.15882e+02 7.66743e+01 4.22601e+01 -6.73905e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65032e+03 -7.54577e+01 -1.92435e+02 -2.51755e+03 1.21091e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.84430e+03 1.28860e+03 -4.55570e+03 -4.26437e+03 3.23894e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.87824e+02 -1.12124e+03 2.97870e-06 + + Step Time + 75500 151.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.96683e+01 3.87903e+02 6.78380e+01 4.44954e+01 -6.84367e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68251e+03 -2.36027e+01 -1.92701e+02 -2.49367e+03 1.34345e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.69507e+03 1.23645e+03 -4.45862e+03 -4.25944e+03 3.10785e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.89997e+02 1.43618e+03 2.57460e-06 + + Step Time + 76000 152.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.11063e+01 3.50403e+02 7.48822e+01 4.41148e+01 -6.67355e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63156e+03 -3.17665e+01 -1.92358e+02 -2.53013e+03 1.45155e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.71683e+03 1.19978e+03 -4.51704e+03 -4.25409e+03 3.01569e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.87199e+02 1.09969e+02 2.50140e-06 + + Step Time + 76500 153.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.29594e+01 3.04596e+02 7.15419e+01 5.60658e+01 -6.76185e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65588e+03 -7.10100e+01 -1.90191e+02 -2.36244e+03 1.24550e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.68657e+03 1.21864e+03 -4.46793e+03 -4.26120e+03 3.06309e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.69618e+02 1.05807e+02 3.17182e-06 + + Step Time + 77000 154.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.47085e+01 2.93520e+02 9.47603e+01 6.21224e+01 -6.90140e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66852e+03 -8.13305e+01 -1.89748e+02 -2.35961e+03 1.22081e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.66892e+03 1.16787e+03 -4.50105e+03 -4.25576e+03 2.93546e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.66047e+02 4.09962e+02 2.71028e-06 + + Step Time + 77500 155.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.35400e+01 3.92345e+02 8.37567e+01 5.30268e+01 -6.90520e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67410e+03 -1.51265e+02 -1.88949e+02 -2.26345e+03 1.49190e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.55281e+03 1.15457e+03 -4.39825e+03 -4.25708e+03 2.90204e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.59631e+02 5.91295e+02 2.83014e-06 + + Step Time + 78000 156.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.51524e+01 3.51145e+02 8.37993e+01 5.60419e+01 -6.85391e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66276e+03 -1.48286e+02 -1.88616e+02 -2.36498e+03 1.28732e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.68662e+03 1.09692e+03 -4.58970e+03 -4.25160e+03 2.75715e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.56965e+02 -2.16959e+03 2.49921e-06 + + Step Time + 78500 157.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.19103e+01 3.53241e+02 9.74905e+01 5.94998e+01 -6.87819e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66906e+03 -1.02175e+02 -1.88470e+02 -2.41852e+03 1.25038e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.68792e+03 1.17141e+03 -4.51651e+03 -4.25773e+03 2.94437e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.55795e+02 -1.13047e+03 2.85454e-06 + + Step Time + 79000 158.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.02900e+01 3.05959e+02 9.78773e+01 5.65544e+01 -6.88326e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66864e+03 -1.33139e+02 -1.88552e+02 -2.35349e+03 1.40473e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.69955e+03 1.14695e+03 -4.55260e+03 -4.25494e+03 2.88289e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.56451e+02 -3.00668e+03 2.78543e-06 + + Step Time + 79500 159.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.99985e+01 2.90141e+02 1.01692e+02 6.80196e+01 -6.88730e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66336e+03 -3.93419e+01 -1.88808e+02 -2.44808e+03 1.60925e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.67570e+03 1.25806e+03 -4.41764e+03 -4.26330e+03 3.16217e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.58501e+02 1.42929e+03 3.30966e-06 + + Step Time + 80000 160.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.78261e+01 2.76250e+02 9.29378e+01 6.82806e+01 -6.83767e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65786e+03 -2.81758e+01 -1.86673e+02 -2.40551e+03 1.34806e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.67495e+03 1.24850e+03 -4.42645e+03 -4.25442e+03 3.13815e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.41502e+02 -1.80711e+03 2.77692e-06 + + Step Time + 80500 161.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.90726e+01 3.71578e+02 9.33509e+01 4.99345e+01 -6.75353e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65969e+03 -1.19175e+02 -1.87970e+02 -2.38485e+03 1.27921e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.66658e+03 1.15447e+03 -4.51211e+03 -4.25715e+03 2.90180e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.51809e+02 -2.32229e+03 2.75361e-06 + + Step Time + 81000 162.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.55453e+01 3.32302e+02 7.72991e+01 5.10763e+01 -6.70051e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68235e+03 -5.01683e+01 -1.88748e+02 -2.48012e+03 1.32151e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.73971e+03 1.16797e+03 -4.57174e+03 -4.25622e+03 2.93573e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.58026e+02 -2.65767e+00 3.17374e-06 + + Step Time + 81500 163.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.79809e+01 3.14797e+02 8.13614e+01 5.12832e+01 -6.83732e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65583e+03 -5.78968e+01 -1.89920e+02 -2.41396e+03 1.35345e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.66368e+03 1.16066e+03 -4.50302e+03 -4.25039e+03 2.91734e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.67437e+02 5.65783e+02 2.72925e-06 + + Step Time + 82000 164.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.35765e+01 3.03450e+02 8.71477e+01 4.87949e+01 -7.02117e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68566e+03 -6.95915e+01 -1.90114e+02 -2.42420e+03 1.16782e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.74684e+03 1.23170e+03 -4.51514e+03 -4.25243e+03 3.09592e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.68993e+02 1.68710e+03 2.86665e-06 + + Step Time + 82500 165.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.79786e+01 2.93910e+02 8.63829e+01 5.50771e+01 -6.77914e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66322e+03 -1.05311e+02 -1.89951e+02 -2.39702e+03 1.35607e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.72333e+03 1.21312e+03 -4.51021e+03 -4.25209e+03 3.04922e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.67682e+02 -1.66842e+02 2.71361e-06 + + Step Time + 83000 166.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.84160e+01 3.72485e+02 1.16058e+02 5.83451e+01 -6.89195e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67175e+03 -7.95301e+01 -1.89585e+02 -2.47604e+03 1.40912e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.67758e+03 1.23359e+03 -4.44399e+03 -4.25127e+03 3.10067e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.64740e+02 1.37959e+02 3.73689e-06 + + Step Time + 83500 167.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.88636e+01 2.99519e+02 7.71920e+01 5.34130e+01 -6.88533e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67165e+03 8.44986e+00 -1.91264e+02 -2.50301e+03 1.36596e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.71878e+03 1.22551e+03 -4.49327e+03 -4.25240e+03 3.08036e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.78292e+02 1.26177e+02 3.03858e-06 + + Step Time + 84000 168.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.48684e+01 3.55834e+02 7.73843e+01 4.40016e+01 -6.63548e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63176e+03 -6.41842e+01 -1.90906e+02 -2.46245e+03 1.52695e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.68116e+03 1.15322e+03 -4.52794e+03 -4.25090e+03 2.89865e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.75397e+02 -4.72915e+02 3.43867e-06 + + Step Time + 84500 169.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.54738e+01 3.35640e+02 9.56183e+01 6.16394e+01 -6.79445e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66292e+03 -1.07794e+02 -1.92043e+02 -2.41467e+03 1.41390e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.70446e+03 1.16059e+03 -4.54387e+03 -4.24812e+03 2.91718e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.84630e+02 -9.83603e+02 2.61063e-06 + + Step Time + 85000 170.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.74560e+01 3.90303e+02 1.10013e+02 7.33816e+01 -6.98922e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.69003e+03 -1.26059e+02 -1.90523e+02 -2.38410e+03 1.42674e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.63387e+03 1.16418e+03 -4.46969e+03 -4.24601e+03 2.92620e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.72299e+02 -1.11571e+03 3.33102e-06 + + Step Time + 85500 171.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.57469e+01 4.10585e+02 8.25302e+01 6.12283e+01 -6.85466e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68236e+03 -7.17241e+01 -1.89195e+02 -2.43186e+03 1.43873e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.62803e+03 1.09944e+03 -4.52859e+03 -4.24603e+03 2.76348e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.61605e+02 2.94022e+02 2.91140e-06 + + Step Time + 86000 172.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.67880e+01 3.49088e+02 7.33345e+01 5.84142e+01 -6.98869e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67206e+03 -1.18180e+02 -1.89763e+02 -2.38207e+03 1.24581e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.70685e+03 1.17630e+03 -4.53055e+03 -4.24810e+03 2.95666e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.66171e+02 -9.45239e+00 3.25066e-06 + + Step Time + 86500 173.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.75131e+01 3.58511e+02 8.76743e+01 3.89662e+01 -6.71185e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63754e+03 -9.35816e+01 -1.89077e+02 -2.49268e+03 1.23009e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.75392e+03 1.18770e+03 -4.56622e+03 -4.24785e+03 2.98531e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.60656e+02 -1.57238e+03 3.69846e-06 + + Step Time + 87000 174.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.36491e+01 3.61500e+02 9.10745e+01 6.05795e+01 -6.80594e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67417e+03 -2.90503e+01 -1.91047e+02 -2.50011e+03 1.47590e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.66680e+03 1.19863e+03 -4.46817e+03 -4.24798e+03 3.01279e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.76538e+02 1.04540e+03 3.05491e-06 + + Step Time + 87500 175.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.77278e+01 3.72221e+02 9.57748e+01 6.71722e+01 -6.77434e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65096e+03 3.66882e+01 -1.89898e+02 -2.53027e+03 1.47325e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.60099e+03 1.21191e+03 -4.38908e+03 -4.24321e+03 3.04617e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.67253e+02 6.40615e+02 3.00147e-06 + + Step Time + 88000 176.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.91847e+01 3.35872e+02 7.47442e+01 5.16806e+01 -6.79275e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65799e+03 -9.88089e+01 -1.90255e+02 -2.35760e+03 1.43351e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.65662e+03 1.11693e+03 -4.53969e+03 -4.24440e+03 2.80744e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.70133e+02 -1.23821e+03 2.76673e-06 + + Step Time + 88500 177.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.58850e+01 3.13274e+02 8.17002e+01 5.33722e+01 -6.65623e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64829e+03 -4.25214e+01 -1.90881e+02 -2.46676e+03 1.43884e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.67700e+03 1.17928e+03 -4.49771e+03 -4.25123e+03 2.96416e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.75190e+02 -3.83608e+02 3.38152e-06 + + Step Time + 89000 178.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.29289e+01 2.93666e+02 7.42150e+01 4.36280e+01 -6.79027e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64908e+03 -1.44308e+01 -1.88897e+02 -2.51939e+03 1.29033e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.78511e+03 1.18641e+03 -4.59870e+03 -4.25023e+03 2.98207e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.59216e+02 5.01289e+02 2.71631e-06 + + Step Time + 89500 179.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.18705e+01 3.42415e+02 1.02114e+02 4.23190e+01 -6.77633e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64781e+03 -1.46691e+02 -1.89594e+02 -2.36621e+03 1.34617e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.64374e+03 1.17009e+03 -4.47365e+03 -4.24670e+03 2.94106e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.64813e+02 -5.45205e+02 2.93347e-06 + + Step Time + 90000 180.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.64857e+01 3.51938e+02 9.32574e+01 6.67694e+01 -6.81990e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67777e+03 -4.45800e+01 -1.89105e+02 -2.45012e+03 1.24024e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.67592e+03 1.17783e+03 -4.49808e+03 -4.24582e+03 2.96052e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.60881e+02 -5.29536e+02 2.96827e-06 + + Step Time + 90500 181.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.28654e+01 3.10973e+02 1.00157e+02 6.17849e+01 -6.85377e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68338e+03 -9.01183e+01 -1.90734e+02 -2.38549e+03 1.30129e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.69067e+03 1.23909e+03 -4.45158e+03 -4.24959e+03 3.11448e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.74000e+02 8.31130e+02 3.14935e-06 + + Step Time + 91000 182.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.94594e+01 3.04586e+02 9.98375e+01 6.52510e+01 -6.95350e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67923e+03 -8.14611e+01 -1.91317e+02 -2.38046e+03 1.31285e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.66901e+03 1.25764e+03 -4.41137e+03 -4.24961e+03 3.16112e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.78724e+02 1.16216e+03 2.81227e-06 + + Step Time + 91500 183.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.66358e+01 3.13227e+02 1.06398e+02 4.91375e+01 -6.62318e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.62382e+03 -9.66024e+01 -1.90126e+02 -2.40279e+03 1.33296e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.68127e+03 1.09018e+03 -4.59109e+03 -4.24218e+03 2.74020e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.69091e+02 -1.88817e+03 2.36497e-06 + + Step Time + 92000 184.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.43915e+01 3.37610e+02 1.00486e+02 4.76309e+01 -6.87714e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66326e+03 -1.02490e+02 -1.90053e+02 -2.30832e+03 1.21556e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.61933e+03 1.19109e+03 -4.42824e+03 -4.24196e+03 2.99383e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.68508e+02 -4.69227e+02 3.24357e-06 + + Step Time + 92500 185.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.45853e+01 3.72484e+02 8.61892e+01 5.39361e+01 -6.84170e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68151e+03 -2.51579e+01 -1.90875e+02 -2.57330e+03 1.30456e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.77003e+03 1.16371e+03 -4.60632e+03 -4.24713e+03 2.92501e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.75145e+02 1.79550e+03 2.90585e-06 + + Step Time + 93000 186.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.14336e+01 3.39168e+02 9.33870e+01 5.33245e+01 -6.84161e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65430e+03 -1.74152e+02 -1.91079e+02 -2.23694e+03 1.38707e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.59730e+03 1.20605e+03 -4.39125e+03 -4.25022e+03 3.03143e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.76799e+02 -1.46903e+03 3.50924e-06 + + Step Time + 93500 187.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.48216e+01 3.22999e+02 7.95755e+01 4.32330e+01 -6.85570e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66302e+03 -8.36477e+01 -1.90532e+02 -2.33311e+03 1.27379e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.63916e+03 1.15281e+03 -4.48634e+03 -4.24543e+03 2.89763e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.72373e+02 1.24034e+02 3.61017e-06 + + Step Time + 94000 188.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.22623e+01 3.36187e+02 8.21100e+01 5.82876e+01 -6.91354e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66605e+03 -1.19155e+02 -1.89516e+02 -2.29655e+03 1.35505e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.60383e+03 1.17703e+03 -4.42679e+03 -4.24255e+03 2.95850e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.64186e+02 1.24422e+03 3.31460e-06 + + Step Time + 94500 189.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.61514e+01 3.25130e+02 1.04685e+02 7.00344e+01 -7.01215e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68998e+03 -1.46881e+02 -1.88263e+02 -2.29017e+03 1.41002e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.60529e+03 1.26893e+03 -4.33636e+03 -4.23832e+03 3.18950e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.54143e+02 -5.61852e+02 3.90489e-06 + + Step Time + 95000 190.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.73330e+01 3.75610e+02 9.51704e+01 6.64374e+01 -6.91188e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66421e+03 -9.70849e+01 -1.90062e+02 -2.54103e+03 1.45935e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.77881e+03 1.17526e+03 -4.60355e+03 -4.23838e+03 2.95406e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.68573e+02 -2.07728e+03 3.71871e-06 + + Step Time + 95500 191.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.03968e+01 3.43968e+02 1.08045e+02 7.45034e+01 -6.89956e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66511e+03 1.33150e+01 -1.87910e+02 -2.49218e+03 1.32365e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.62951e+03 1.15994e+03 -4.46958e+03 -4.23925e+03 2.91554e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.51332e+02 2.92903e+01 3.38523e-06 + + Step Time + 96000 192.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.41031e+01 2.80656e+02 1.00162e+02 5.32440e+01 -6.84455e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66912e+03 -1.57210e+02 -1.87216e+02 -2.23424e+03 1.55940e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.60053e+03 1.23549e+03 -4.36504e+03 -4.24258e+03 3.10543e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.45805e+02 -1.05938e+03 3.66427e-06 + + Step Time + 96500 193.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.16551e+01 3.03834e+02 8.11654e+01 5.92830e+01 -6.92655e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66439e+03 -6.10727e+01 -1.86888e+02 -2.35245e+03 1.33820e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.65197e+03 1.20607e+03 -4.44590e+03 -4.24466e+03 3.03149e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.43206e+02 7.98693e+02 3.34449e-06 + + Step Time + 97000 194.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.06202e+01 3.52151e+02 7.12430e+01 4.89139e+01 -6.86027e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67025e+03 -8.41842e+01 -1.87637e+02 -2.32647e+03 1.44000e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.59848e+03 1.15461e+03 -4.44387e+03 -4.24073e+03 2.90215e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.49158e+02 -6.91346e+01 2.75555e-06 + + Step Time + 97500 195.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.24781e+01 2.87536e+02 8.37311e+01 5.46257e+01 -6.69035e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65293e+03 -6.08687e+01 -1.88515e+02 -2.38653e+03 1.35860e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.69131e+03 1.18692e+03 -4.50439e+03 -4.24174e+03 2.98335e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.56160e+02 -9.45645e+02 2.83588e-06 + + Step Time + 98000 196.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.40157e+01 3.44717e+02 8.85497e+01 4.98992e+01 -6.78228e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64449e+03 -9.42991e+01 -1.88448e+02 -2.44289e+03 1.26280e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.72345e+03 1.25314e+03 -4.47031e+03 -4.23979e+03 3.14981e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.55622e+02 -2.09784e+03 3.20495e-06 + + Step Time + 98500 197.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.52381e+01 3.39853e+02 9.82738e+01 7.82321e+01 -7.01266e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.70459e+03 -5.00802e+01 -1.88724e+02 -2.35754e+03 1.34684e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.60166e+03 1.18338e+03 -4.41828e+03 -4.24331e+03 2.97446e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.57830e+02 -8.73872e+01 2.77681e-06 + + Step Time + 99000 198.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.46328e+01 3.63446e+02 8.15828e+01 5.90501e+01 -6.87666e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67028e+03 3.21917e+01 -1.88175e+02 -2.54977e+03 1.18062e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.70614e+03 1.17075e+03 -4.53538e+03 -4.24128e+03 2.94273e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.53443e+02 1.18873e+03 2.76960e-06 + + Step Time + 99500 199.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.77995e+01 3.01193e+02 8.17427e+01 6.72723e+01 -6.82694e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65615e+03 -7.17783e+01 -1.89048e+02 -2.39058e+03 1.47250e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.65912e+03 1.21422e+03 -4.44490e+03 -4.24056e+03 3.05197e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.60429e+02 -7.85300e+02 3.01091e-06 + + Step Time + 100000 200.00000 + +Writing checkpoint, step 100000 at Thu Apr 28 23:06:12 2022 + + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.82133e+01 3.55348e+02 1.07938e+02 6.20592e+01 -6.83316e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66804e+03 -1.27726e+02 -1.88868e+02 -2.39225e+03 1.30651e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.66950e+03 1.14432e+03 -4.52518e+03 -4.23677e+03 2.87628e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.58979e+02 -1.26904e+03 3.93592e-06 + + +Energy conservation over simulation part #1 of length 200 ns, time 0 to 200 ns + Conserved energy drift: 8.80e-04 kJ/mol/ps per atom + + + <====== ############### ==> + <==== A V E R A G E S ====> + <== ############### ======> + + Statistics over 100001 steps using 1001 frames + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.72786e+01 3.24822e+02 8.81861e+01 5.67466e+01 -6.86276e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66865e+03 -7.41106e+01 -1.89906e+02 -2.40837e+03 1.37292e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.68357e+03 1.18373e+03 -4.49984e+03 -4.27975e+03 2.97535e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.67371e+02 -4.03144e+01 0.00000e+00 + + Box-X Box-Y Box-Z + 1.60361e+00 1.60361e+00 1.60361e+00 + + Total Virial (kJ/mol) + 4.02828e+02 -9.09760e+00 -2.62094e+00 + -9.09761e+00 3.97231e+02 -6.43354e+00 + -2.62095e+00 -6.43348e+00 3.99010e+02 + + Pressure (bar) + -6.69534e+01 6.77656e+01 2.39692e+01 + 6.77656e+01 -1.94087e+01 4.99376e+01 + 2.39692e+01 4.99371e+01 -3.45811e+01 + + + M E G A - F L O P S A C C O U N T I N G + + NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels + RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table + W3=SPC/TIP3p W4=TIP4p (single or pairs) + V&F=Potential and force V=Potential only F=Force only + + Computing: M-Number M-Flops % Flops +----------------------------------------------------------------------------- + Pair Search distance check 281.145656 2530.311 0.3 + NxN Ewald Elec. + LJ [F] 7477.925120 493543.058 59.4 + NxN Ewald Elec. + LJ [V&F] 75.594096 8088.568 1.0 + NxN Ewald Elec. [F] 4195.396000 255919.156 30.8 + NxN Ewald Elec. [V&F] 42.402192 3561.784 0.4 + 1,4 nonbonded interactions 10.400104 936.009 0.1 + Calc Weights 121.201212 4363.244 0.5 + Spread Q Bspline 2585.625856 5171.252 0.6 + Gather F Bspline 2585.625856 15513.755 1.9 + 3D-FFT 3716.837168 29734.697 3.6 + Solve PME 14.400144 921.609 0.1 + Shift-X 1.010404 6.062 0.0 + Bonds 3.900039 230.102 0.0 + Angles 21.700217 3645.636 0.4 + Propers 10.400104 2381.624 0.3 + Impropers 3.900039 811.208 0.1 + Virial 4.490449 80.828 0.0 + Stop-CM 0.404404 4.044 0.0 + P-Coupling 4.040404 24.242 0.0 + Calc-Ekin 8.080808 218.182 0.0 + Lincs 25.200252 1512.015 0.2 + Lincs-Mat 151.201512 604.806 0.1 + Constraint-V 50.400504 453.605 0.1 + Constraint-Vir 2.520252 60.486 0.0 +----------------------------------------------------------------------------- + Total 830316.285 100.0 +----------------------------------------------------------------------------- + + + R E A L C Y C L E A N D T I M E A C C O U N T I N G + +On 1 MPI rank + + Computing: Num Num Call Wall time Giga-Cycles + Ranks Threads Count (s) total sum % +----------------------------------------------------------------------------- + Neighbor search 1 1 2501 1.143 3.204 5.4 + Force 1 1 100001 13.244 37.124 63.0 + PME mesh 1 1 100001 5.255 14.730 25.0 + NB X/F buffer ops. 1 1 197501 0.185 0.519 0.9 + Write traj. 1 1 201 0.034 0.096 0.2 + Update 1 1 100001 0.129 0.360 0.6 + Constraints 1 1 100001 0.842 2.361 4.0 + Rest 0.203 0.570 1.0 +----------------------------------------------------------------------------- + Total 21.036 58.965 100.0 +----------------------------------------------------------------------------- + Breakdown of PME mesh computation +----------------------------------------------------------------------------- + PME spread 1 1 100001 2.193 6.148 10.4 + PME gather 1 1 100001 1.439 4.034 6.8 + PME 3D-FFT 1 1 200002 1.036 2.905 4.9 + PME solve Elec 1 1 100001 0.555 1.556 2.6 +----------------------------------------------------------------------------- + + Core t (s) Wall t (s) (%) + Time: 21.036 21.036 100.0 + (ns/day) (hour/ns) +Performance: 821.460 0.029 +Finished mdrun on rank 0 Thu Apr 28 23:06:12 2022 + diff --git a/examples/larutan/UreaAir/SistemLarutan/npt.mdp b/examples/larutan/UreaAir/SistemLarutan/npt.mdp new file mode 100644 index 0000000..e332741 --- /dev/null +++ b/examples/larutan/UreaAir/SistemLarutan/npt.mdp @@ -0,0 +1,46 @@ + +title = NPT equilibration +; Run parameters +integrator = md ; leap-frog integrator +nsteps = 100000 ; 2 * 50000 = 100 ps +dt = 0.002 ; 2 fs +; Output control +nstxout = 500 ; save coordinates every 1.0 ps +nstvout = 500 ; save velocities every 1.0 ps +nstenergy = 500 ; save energies every 1.0 ps +nstlog = 500 ; update log file every 1.0 ps +; Bond parameters +continuation = yes ; first dynamics run +constraint_algorithm = lincs ; holonomic constraints +constraints = h-bonds ; bonds involving H are constrained +lincs_iter = 1 ; accuracy of LINCS +lincs_order = 4 ; also related to accuracy +; Neighborsearching +cutoff-scheme = Verlet +ns_type = grid ; search neighboring grid cells +nstlist = 10 ; 20 fs, largely irrelevant with Verlet scheme +rcoulomb = 0.7113990804113833 ; short-range electrostatic cutoff (in nm) +rvdw = 0.7113990804113833 ; short-range van der Waals cutoff (in nm) +; Electrostatics +coulombtype = PME ; Particle Mesh Ewald for long-range electrostatics +pme_order = 4 ; cubic interpolation +fourierspacing = 0.16 ; grid spacing for FFT +; Temperature coupling is on +tcoupl = V-rescale ; modified Berendsen thermostat +tc-grps = System ; two coupling groups - more accurate +tau_t = 0.1 ; time constant, in ps +ref_t = 298.15 ; reference temperature, one for each group, in K +; Pressure coupling is on +pcoupl = Berendsen ; Pressure coupling on in NPT +pcoupltype = isotropic ; uniform scaling of box vectors +tau_p = 2.0 ; time constant, in ps +ref_p = 1.0 ; reference pressure, in bar +compressibility = 4.5e-5 ; isothermal compressibility of water, bar^-1 +refcoord_scaling = com +; Periodic boundary conditions +pbc = xyz ; 3-D PBC +; Dispersion correction +DispCorr = EnerPres ; account for cut-off vdW scheme +; Velocity generation +gen_vel = no ; Velocity generation is off + diff --git a/examples/larutan/UreaAir/SistemLarutan/npt.tpr b/examples/larutan/UreaAir/SistemLarutan/npt.tpr new file mode 100644 index 0000000..c90e82b Binary files /dev/null and b/examples/larutan/UreaAir/SistemLarutan/npt.tpr differ diff --git a/examples/larutan/UreaAir/SistemLarutan/npt.trr b/examples/larutan/UreaAir/SistemLarutan/npt.trr new file mode 100644 index 0000000..e0486e0 Binary files /dev/null and b/examples/larutan/UreaAir/SistemLarutan/npt.trr differ diff --git a/examples/larutan/UreaAir/SistemLarutan/nve.cpt b/examples/larutan/UreaAir/SistemLarutan/nve.cpt new file mode 100644 index 0000000..e4b14f3 Binary files /dev/null and b/examples/larutan/UreaAir/SistemLarutan/nve.cpt differ diff --git a/examples/larutan/UreaAir/SistemLarutan/nve.edr b/examples/larutan/UreaAir/SistemLarutan/nve.edr new file mode 100644 index 0000000..30a9bda Binary files /dev/null and b/examples/larutan/UreaAir/SistemLarutan/nve.edr differ diff --git a/examples/larutan/UreaAir/SistemLarutan/nve.gro b/examples/larutan/UreaAir/SistemLarutan/nve.gro new file mode 100644 index 0000000..ec9f95e --- /dev/null +++ b/examples/larutan/UreaAir/SistemLarutan/nve.gro @@ -0,0 +1,407 @@ +system + 404 + 1SLV O 1 0.780 0.059 0.028 -0.0729 -0.0294 0.3855 + 1SLV H 2 0.693 0.092 -0.003 0.2339 0.9356 0.5152 + 1SLV H1 3 0.753 0.006 0.105 -0.0063 0.7847 0.9796 + 2SLV O 4 0.485 0.204 0.626 0.1696 0.4127 0.2849 + 2SLV H 5 0.517 0.293 0.650 0.7749 0.1344 0.5335 + 2SLV H1 6 0.472 0.164 0.714 -0.7618 0.8744 0.3597 + 3SLV O 7 0.091 0.789 1.089 0.0844 0.1609 -0.4755 + 3SLV H 8 0.048 0.785 1.002 0.0497 0.6793 -0.4849 + 3SLV H1 9 0.181 0.820 1.068 -0.4345 1.4562 -0.8640 + 4SLV O 10 0.328 1.298 0.953 -0.1199 0.0853 0.1064 + 4SLV H 11 0.244 1.328 0.914 -0.2525 0.1083 0.4092 + 4SLV 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0.619 0.486 0.6738 -0.8796 -0.2412 + 112URA H2 395 0.279 0.762 0.812 0.1302 0.7483 -0.2748 + 112URA H3 396 0.245 0.800 0.646 0.1808 -0.4103 -0.4498 + 113URA C 397 0.379 0.933 0.460 0.2857 -0.0878 -0.6058 + 113URA O 398 0.284 0.863 0.429 -0.0302 0.1385 0.0049 + 113URA N 399 0.375 1.070 0.442 0.4780 0.1420 0.1613 + 113URA N1 400 0.506 0.879 0.451 -0.0379 0.2810 0.1394 + 113URA H 401 0.285 1.114 0.426 0.4009 -0.4354 -1.0208 + 113URA H1 402 0.464 1.117 0.433 0.3350 0.5847 1.0114 + 113URA H2 403 0.521 0.779 0.457 -0.8392 0.1209 -0.4797 + 113URA H3 404 0.580 0.938 0.415 0.9076 -1.0140 -0.0772 + 1.62280 1.62280 1.62280 diff --git a/examples/larutan/UreaAir/SistemLarutan/nve.log b/examples/larutan/UreaAir/SistemLarutan/nve.log new file mode 100644 index 0000000..34f338e --- /dev/null +++ b/examples/larutan/UreaAir/SistemLarutan/nve.log @@ -0,0 +1,13483 @@ + :-) GROMACS - gmx mdrun, 2021.3 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021.3 +Executable: /usr/local/gromacs/bin/gmx +Data prefix: /usr/local/gromacs +Working dir: /home/adit/MySoftware/CMMDE/test/larutan/SistemLarutan +Process ID: 58115 +Command line: + gmx -quiet mdrun -deffnm nve -ntmpi 1 -v true + +GROMACS version: 2021.3 +Verified release checksum is c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb +Precision: mixed +Memory model: 64 bit +MPI library: thread_mpi +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: AVX2_256 +FFT library: fftw-3.3.8-sse2-avx-avx2-avx2_128 +RDTSCP usage: enabled +TNG support: enabled +Hwloc support: disabled +Tracing support: disabled +C compiler: /usr/bin/cc GNU 9.3.0 +C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /usr/bin/c++ GNU 9.3.0 +C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 4 cores, 8 logical cores +Hardware detected: + CPU info: + Vendor: Intel + Brand: 11th Gen Intel(R) Core(TM) i7-1165G7 @ 2.80GHz + Family: 6 Model: 140 Stepping: 1 + Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic + Number of AVX-512 FMA units: 1 (AVX2 is faster w/o 2 AVX-512 FMA units) + Hardware topology: Basic + Sockets, cores, and logical processors: + Socket 0: [ 0 4] [ 1 5] [ 2 6] [ 3 7] + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ +https://doi.org/10.5281/zenodo.5053201 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = md + tinit = 0 + dt = 0.001 + nsteps = 100000 + init-step = 0 + simulation-part = 1 + mts = false + comm-mode = Linear + nstcomm = 100 + bd-fric = 0 + ld-seed = -5902363 + emtol = 10 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 100 + nstvout = 0 + nstfout = 0 + nstlog = 100 + nstcalcenergy = 100 + nstenergy = 100 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 10 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = -1 + rlist = 0.782539 + coulombtype = PME + coulomb-modifier = Potential-shift + rcoulomb-switch = 0 + rcoulomb = 0.711399 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Potential-shift + rvdw-switch = 0 + rvdw = 0.711399 + DispCorr = EnerPres + table-extension = 1 + fourierspacing = 0.16 + fourier-nx = 12 + fourier-ny = 12 + fourier-nz = 12 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 0.001 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = No + nsttcouple = -1 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = No + pcoupltype = Isotropic + nstpcouple = -1 + tau-p = 1 + compressibility (3x3): + compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p (3x3): + ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + refcoord-scaling = No + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = false + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: + x: + E0 = 0 + omega = 0 + t0 = 0 + sigma = 0 + y: + E0 = 0 + omega = 0 + t0 = 0 + sigma = 0 + z: + E0 = 0 + omega = 0 + t0 = 0 + sigma = 0 + density-guided-simulation: + active = false + group = protein + similarity-measure = inner-product + atom-spreading-weight = unity + force-constant = 1e+09 + gaussian-transform-spreading-width = 0.2 + gaussian-transform-spreading-range-in-multiples-of-width = 4 + reference-density-filename = reference.mrc + nst = 1 + normalize-densities = true + adaptive-force-scaling = false + adaptive-force-scaling-time-constant = 4 + shift-vector = + transformation-matrix = +grpopts: + nrdf: 957 + ref-t: 0 + tau-t: 0 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Can not increase nstlist because an NVE ensemble is used +Using 1 MPI thread +Using 1 OpenMP thread + + +NOTE: Thread affinity was not set. +System total charge: -0.000 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.227763 nm for Ewald +Potential shift: LJ r^-12: -5.952e+01 r^-6: -7.715e+00, Ewald -1.406e-05 +Initialized non-bonded Ewald tables, spacing: 7.87e-04 size: 905 + +Generated table with 891 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 891 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 891 data points for 1-4 LJ12. +Tabscale = 500 points/nm + +Long Range LJ corr.: 4.1484e-04 + + +Using SIMD 4x8 nonbonded short-range kernels + +Using a 4x8 pair-list setup: + updated every 10 steps, buffer 0.071 nm, rlist 0.783 nm + +Using Lorentz-Berthelot Lennard-Jones combination rule +Removing pbc first time + +Initializing LINear Constraint Solver + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije +LINCS: A Linear Constraint Solver for molecular simulations +J. Comp. Chem. 18 (1997) pp. 1463-1472 +-------- -------- --- Thank You --- -------- -------- + +The number of constraints is 252 +There are: 404 Atoms + +Constraining the starting coordinates (step 0) + +Constraining the coordinates at t0-dt (step 0) +Center of mass motion removal mode is Linear +We have the following groups for center of mass motion removal: + 0: rest +RMS relative constraint deviation after constraining: 2.19e-07 +Initial temperature: 6.40297e-08 K + +Started mdrun on rank 0 Thu Apr 28 23:05:07 2022 + + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.08328e+00 9.15874e+01 5.48284e+01 3.97816e+01 -6.89452e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65568e+03 -5.05069e+01 -1.83219e+02 -2.90863e+03 9.04816e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.51917e+03 1.08937e-01 -6.51906e+03 2.73817e-02 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.62595e+03 2.75993e-07 + + Step Time + 100 0.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.95632e+00 9.55601e+01 4.98363e+01 3.72263e+01 -6.90765e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65630e+03 -3.49748e+01 -1.83219e+02 -3.02135e+03 8.13090e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.62886e+03 1.09756e+02 -6.51910e+03 2.75874e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.33980e+03 3.45395e-07 + + Step Time + 200 0.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.39822e+00 1.07812e+02 4.60517e+01 3.36570e+01 -6.91138e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65756e+03 1.50573e+02 -1.83219e+02 -3.31657e+03 7.89241e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.73784e+03 2.18734e+02 -6.51911e+03 5.49795e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.00751e+03 3.16246e-07 + + Step Time + 300 0.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.10835e+01 1.08505e+02 4.64739e+01 3.53233e+01 -6.92760e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65985e+03 1.50481e+02 -1.83219e+02 -3.33243e+03 7.32804e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.75729e+03 2.38185e+02 -6.51910e+03 5.98686e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.38716e+03 3.55612e-07 + + Step Time + 400 0.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.07133e+01 1.06472e+02 4.44918e+01 3.63879e+01 -6.90292e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65601e+03 1.67429e+02 -1.83219e+02 -3.32485e+03 7.59882e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.72950e+03 2.10401e+02 -6.51909e+03 5.28850e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.11818e+03 3.48948e-07 + + Step Time + 500 0.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.01770e+01 1.15124e+02 3.68076e+01 3.07272e+01 -6.80824e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64027e+03 1.64807e+02 -1.83219e+02 -3.35715e+03 7.07439e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.75906e+03 2.39988e+02 -6.51907e+03 6.03216e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.62929e+03 3.53684e-07 + + Step Time + 600 0.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.11845e+01 1.07050e+02 4.39975e+01 3.58109e+01 -6.87745e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65123e+03 1.25333e+02 -1.83219e+02 -3.32064e+03 7.07220e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.76786e+03 2.48792e+02 -6.51907e+03 6.25346e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.99310e+03 4.04154e-07 + + Step Time + 700 0.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.33689e+00 1.21881e+02 3.06213e+01 2.61460e+01 -6.77980e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63634e+03 1.47520e+02 -1.83219e+02 -3.35783e+03 6.45124e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.78415e+03 2.65088e+02 -6.51906e+03 6.66307e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.02864e+03 3.99099e-07 + + Step Time + 800 0.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.03855e+01 1.01433e+02 5.84299e+01 4.62035e+01 -6.97721e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66889e+03 4.21360e+01 -1.83219e+02 -3.23699e+03 6.86607e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.76883e+03 2.49756e+02 -6.51907e+03 6.27768e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.56757e+03 4.21468e-07 + + Step Time + 900 0.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.12015e+01 1.02058e+02 6.37875e+01 4.90475e+01 -7.02146e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67575e+03 5.30758e+01 -1.83219e+02 -3.24478e+03 6.55796e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.76602e+03 2.46973e+02 -6.51905e+03 6.20774e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.16275e+03 4.29946e-07 + + Step Time + 1000 1.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.45890e+00 1.14775e+02 4.26072e+01 3.52165e+01 -6.88285e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65551e+03 1.23368e+02 -1.83219e+02 -3.35563e+03 7.08934e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.80492e+03 2.85876e+02 -6.51905e+03 7.18559e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.57333e+03 4.04119e-07 + + Step Time + 1100 1.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.81494e+00 1.18201e+02 4.08466e+01 3.30144e+01 -6.85811e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65008e+03 9.05426e+01 -1.83219e+02 -3.28136e+03 6.43289e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.76477e+03 2.45727e+02 -6.51904e+03 6.17641e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.81645e+03 4.09456e-07 + + Step Time + 1200 1.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.97203e+00 1.06680e+02 4.87606e+01 4.13199e+01 -6.93841e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66243e+03 1.04805e+02 -1.83219e+02 -3.30738e+03 6.90008e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.77943e+03 2.60401e+02 -6.51903e+03 6.54526e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.72755e+03 4.26109e-07 + + Step Time + 1300 1.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.61655e+00 1.10091e+02 4.54804e+01 3.91703e+01 -6.91657e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65896e+03 1.93683e+02 -1.83219e+02 -3.40831e+03 6.79790e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.79139e+03 2.72358e+02 -6.51903e+03 6.84579e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.64425e+03 3.97364e-07 + + Step Time + 1400 1.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.20710e+01 1.11954e+02 4.87057e+01 3.99716e+01 -6.92512e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65847e+03 1.30477e+02 -1.83219e+02 -3.36743e+03 6.66605e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.80621e+03 2.87174e+02 -6.51903e+03 7.21819e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.11297e+03 4.14894e-07 + + Step Time + 1500 1.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.00625e+01 1.20540e+02 4.78144e+01 3.82279e+01 -6.90272e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65637e+03 9.49093e+01 -1.83219e+02 -3.31454e+03 6.63833e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.78309e+03 2.64064e+02 -6.51902e+03 6.63732e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.76187e+03 4.65573e-07 + + Step Time + 1600 1.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.09327e+01 1.29685e+02 4.33383e+01 3.48913e+01 -6.82756e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64559e+03 1.52414e+02 -1.83219e+02 -3.40079e+03 6.53428e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.79982e+03 2.80826e+02 -6.51899e+03 7.05864e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.98831e+03 3.80787e-07 + + Step Time + 1700 1.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.68568e+00 1.14382e+02 5.12246e+01 4.17805e+01 -6.90109e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65488e+03 1.49693e+02 -1.83219e+02 -3.40202e+03 6.72391e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.81301e+03 2.94001e+02 -6.51901e+03 7.38980e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.29226e+03 4.27150e-07 + + Step Time + 1800 1.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.11590e+01 1.21798e+02 3.74520e+01 3.27914e+01 -6.84620e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64780e+03 1.34711e+02 -1.83219e+02 -3.37643e+03 6.91399e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.80725e+03 2.88240e+02 -6.51901e+03 7.24501e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.30964e+03 4.09611e-07 + + Step Time + 1900 1.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.31436e+00 1.14014e+02 4.21424e+01 3.40683e+01 -6.83401e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64546e+03 1.22778e+02 -1.83219e+02 -3.35072e+03 7.20681e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.79284e+03 2.73886e+02 -6.51895e+03 6.88421e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.73833e+03 4.15013e-07 + + Step Time + 2000 2.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.42419e+01 1.42203e+02 3.41553e+01 2.49603e+01 -6.78383e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63676e+03 1.49850e+02 -1.83219e+02 -3.41187e+03 6.45391e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.80868e+03 2.89683e+02 -6.51900e+03 7.28126e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.52283e+03 4.43091e-07 + + Step Time + 2100 2.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.10051e+01 1.25005e+02 5.02582e+01 3.71583e+01 -6.89569e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65815e+03 1.58396e+02 -1.83219e+02 -3.42888e+03 6.35670e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.83175e+03 3.12828e+02 -6.51893e+03 7.86302e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.04488e+03 4.06102e-07 + + Step Time + 2200 2.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.28372e+01 1.23776e+02 5.48538e+01 3.64059e+01 -6.95638e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66271e+03 1.29920e+02 -1.83219e+02 -3.38587e+03 6.16427e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.81931e+03 3.00324e+02 -6.51899e+03 7.54873e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.10192e+03 4.05425e-07 + + Step Time + 2300 2.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.66870e+00 1.31205e+02 4.21037e+01 2.93965e+01 -6.78301e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63763e+03 1.25872e+02 -1.83219e+02 -3.38068e+03 5.93883e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.81168e+03 2.92720e+02 -6.51896e+03 7.35759e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.71730e+03 4.44219e-07 + + Step Time + 2400 2.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.36939e+01 1.20683e+02 4.29924e+01 3.37722e+01 -6.86787e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65325e+03 1.49957e+02 -1.83219e+02 -3.41023e+03 6.19439e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.83053e+03 3.11536e+02 -6.51899e+03 7.83054e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.85178e+03 4.11534e-07 + + Step Time + 2500 2.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.62200e+00 1.35190e+02 4.92817e+01 3.70640e+01 -6.88743e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65207e+03 1.26542e+02 -1.83219e+02 -3.38749e+03 6.12745e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.81069e+03 2.91738e+02 -6.51895e+03 7.33292e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.84355e+03 4.03123e-07 + + Step Time + 2600 2.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.27182e+01 1.29817e+02 4.62179e+01 3.88999e+01 -6.87435e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65049e+03 1.45249e+02 -1.83219e+02 -3.40929e+03 6.04382e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.81654e+03 2.97572e+02 -6.51896e+03 7.47955e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.12847e+03 4.16962e-07 + + Step Time + 2700 2.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.11079e+01 1.35012e+02 3.84905e+01 3.00190e+01 -6.85116e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65041e+03 1.48780e+02 -1.83219e+02 -3.39580e+03 6.45296e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.80834e+03 2.89419e+02 -6.51892e+03 7.27464e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.31640e+03 4.15709e-07 + + Step Time + 2800 2.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.16399e+01 1.34474e+02 4.24551e+01 3.37922e+01 -6.85355e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64702e+03 1.33995e+02 -1.83219e+02 -3.39159e+03 6.16284e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.81070e+03 2.91783e+02 -6.51892e+03 7.33406e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.31546e+03 4.28748e-07 + + Step Time + 2900 2.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.20310e+01 1.12625e+02 4.65310e+01 3.53049e+01 -6.85084e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65089e+03 1.33723e+02 -1.83219e+02 -3.39095e+03 6.43422e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.82735e+03 3.08484e+02 -6.51887e+03 7.75385e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.51430e+03 4.13857e-07 + + Step Time + 3000 3.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.25139e+01 1.25625e+02 4.53535e+01 3.31495e+01 -6.79205e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64172e+03 1.28248e+02 -1.83219e+02 -3.38477e+03 6.79842e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.80363e+03 2.84678e+02 -6.51895e+03 7.15546e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.62255e+03 4.13823e-07 + + Step Time + 3100 3.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.53436e+00 1.19353e+02 4.76111e+01 3.42533e+01 -6.85872e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64954e+03 1.50466e+02 -1.83219e+02 -3.40956e+03 7.10541e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.81690e+03 2.97969e+02 -6.51893e+03 7.48954e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.81050e+03 3.85881e-07 + + Step Time + 3200 3.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.35392e+01 1.25666e+02 3.76617e+01 2.62302e+01 -6.77263e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64007e+03 9.49116e+01 -1.83219e+02 -3.34658e+03 6.71730e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.81146e+03 2.92467e+02 -6.51899e+03 7.35125e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.26620e+03 4.36148e-07 + + Step Time + 3300 3.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.39058e+01 1.19912e+02 4.18895e+01 3.36393e+01 -6.85796e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64946e+03 1.17000e+02 -1.83219e+02 -3.34828e+03 6.37357e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.79773e+03 2.78847e+02 -6.51889e+03 7.00890e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.87710e+03 4.08646e-07 + + Step Time + 3400 3.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.26162e+01 1.15361e+02 4.80064e+01 3.81214e+01 -6.88952e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65634e+03 8.43844e+01 -1.83219e+02 -3.34572e+03 6.83259e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.82535e+03 3.06472e+02 -6.51888e+03 7.70325e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.69455e+03 4.24684e-07 + + Step Time + 3500 3.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.31811e+01 1.25687e+02 4.44530e+01 3.41237e+01 -6.81447e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64627e+03 1.41566e+02 -1.83219e+02 -3.40394e+03 6.36289e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.81760e+03 2.98705e+02 -6.51890e+03 7.50804e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.51907e+03 4.54479e-07 + + Step Time + 3600 3.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.28920e+01 1.20986e+02 4.78718e+01 3.58929e+01 -6.87164e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65480e+03 1.02427e+02 -1.83219e+02 -3.37508e+03 6.95689e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.83033e+03 3.11420e+02 -6.51891e+03 7.82762e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.06998e+03 4.16099e-07 + + Step Time + 3700 3.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.18257e+01 1.37658e+02 3.58867e+01 2.60054e+01 -6.78161e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63693e+03 1.77740e+02 -1.83219e+02 -3.45053e+03 6.55577e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.82279e+03 3.03888e+02 -6.51890e+03 7.63831e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.16954e+03 4.30258e-07 + + Step Time + 3800 3.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.77595e+01 1.21583e+02 4.97578e+01 3.88949e+01 -6.94921e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66524e+03 1.21470e+02 -1.83219e+02 -3.40111e+03 6.12025e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.84585e+03 3.26970e+02 -6.51888e+03 8.21849e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.08471e+03 4.01862e-07 + + Step Time + 3900 3.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.26226e+01 1.35642e+02 5.05387e+01 3.70738e+01 -6.83123e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64954e+03 1.10990e+02 -1.83219e+02 -3.40937e+03 6.74104e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.83468e+03 3.15759e+02 -6.51892e+03 7.93668e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.01436e+03 4.28139e-07 + + Step Time + 4000 4.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.73163e+01 1.40763e+02 4.16047e+01 3.55742e+01 -6.84484e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64508e+03 1.09559e+02 -1.83219e+02 -3.40771e+03 6.28943e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.83514e+03 3.16348e+02 -6.51879e+03 7.95150e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.18781e+03 4.38276e-07 + + Step Time + 4100 4.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.18592e+01 1.22772e+02 4.50258e+01 3.14422e+01 -6.78971e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64039e+03 1.37537e+02 -1.83219e+02 -3.42530e+03 6.83988e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.83866e+03 3.19762e+02 -6.51890e+03 8.03731e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.92000e+03 4.53376e-07 + + Step Time + 4200 4.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.87943e+01 1.29872e+02 5.19091e+01 3.13535e+01 -6.87222e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65547e+03 1.24940e+02 -1.83219e+02 -3.40018e+03 6.88117e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.82006e+03 3.01246e+02 -6.51881e+03 7.57190e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.09341e+03 4.39048e-07 + + Step Time + 4300 4.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.19498e+01 1.22807e+02 4.64194e+01 3.39569e+01 -6.79290e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63833e+03 8.36077e+01 -1.83219e+02 -3.36205e+03 6.28006e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.82885e+03 3.09956e+02 -6.51889e+03 7.79085e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.88329e+03 4.28123e-07 + + Step Time + 4400 4.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.67057e+01 1.24650e+02 4.17507e+01 3.16934e+01 -6.84130e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65019e+03 8.25596e+01 -1.83219e+02 -3.34829e+03 6.94406e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.82174e+03 3.02912e+02 -6.51883e+03 7.61379e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.79844e+03 4.61008e-07 + + Step Time + 4500 4.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.26429e+01 1.40936e+02 4.79742e+01 3.59683e+01 -6.86812e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65287e+03 1.36181e+02 -1.83219e+02 -3.43950e+03 7.29224e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.83584e+03 3.16932e+02 -6.51891e+03 7.96617e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.95817e+03 4.31926e-07 + + Step Time + 4600 4.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.45231e+01 1.11246e+02 4.99956e+01 4.05686e+01 -6.85541e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64672e+03 1.31611e+02 -1.83219e+02 -3.39453e+03 6.95595e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.81382e+03 2.95083e+02 -6.51874e+03 7.41700e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.30882e+03 4.26423e-07 + + Step Time + 4700 4.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.37158e+01 1.29653e+02 5.26380e+01 3.57195e+01 -6.85070e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65002e+03 8.87379e+01 -1.83219e+02 -3.37109e+03 6.46714e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.82604e+03 3.07079e+02 -6.51896e+03 7.71852e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.91027e+03 4.13448e-07 + + Step Time + 4800 4.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.05471e+01 1.34697e+02 4.70324e+01 3.81475e+01 -6.75796e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63705e+03 1.31888e+02 -1.83219e+02 -3.42264e+03 6.33873e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.82397e+03 3.05109e+02 -6.51886e+03 7.66900e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.05346e+03 4.14928e-07 + + Step Time + 4900 4.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.72309e+01 1.35371e+02 4.24816e+01 2.80294e+01 -6.82800e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64752e+03 1.56791e+02 -1.83219e+02 -3.42925e+03 6.18497e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.82506e+03 3.06235e+02 -6.51883e+03 7.69730e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.56747e+03 4.15930e-07 + + Step Time + 5000 5.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.92393e+00 1.31243e+02 4.81336e+01 3.83626e+01 -6.76642e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63810e+03 9.63830e+01 -1.83219e+02 -3.38336e+03 5.54059e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.83200e+03 3.13033e+02 -6.51896e+03 7.86818e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.93819e+03 4.07938e-07 + + Step Time + 5100 5.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.64682e+01 1.27277e+02 4.13618e+01 3.44989e+01 -6.86833e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65017e+03 8.35070e+01 -1.83219e+02 -3.37117e+03 6.86549e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.83966e+03 3.20791e+02 -6.51887e+03 8.06316e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.87171e+03 4.34010e-07 + + Step Time + 5200 5.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.21579e+00 1.25456e+02 4.69226e+01 3.77442e+01 -6.81150e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64309e+03 8.93775e+01 -1.83219e+02 -3.36179e+03 6.69661e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.82023e+03 3.01373e+02 -6.51886e+03 7.57511e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.15029e+03 4.27991e-07 + + Step Time + 5300 5.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.06688e+01 1.35668e+02 4.36987e+01 3.49850e+01 -6.89597e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65647e+03 1.07911e+02 -1.83219e+02 -3.38925e+03 6.55902e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.82732e+03 3.08513e+02 -6.51880e+03 7.75457e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.03883e+03 4.25563e-07 + + Step Time + 5400 5.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.59614e+00 1.37081e+02 4.09338e+01 3.21692e+01 -6.77096e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63756e+03 1.35997e+02 -1.83219e+02 -3.40595e+03 6.62728e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.81145e+03 2.92642e+02 -6.51880e+03 7.35564e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.15498e+03 4.31485e-07 + + Step Time + 5500 5.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.92758e+01 1.47626e+02 5.41935e+01 3.53493e+01 -6.91019e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65652e+03 8.11154e+01 -1.83219e+02 -3.38958e+03 6.43788e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.83429e+03 3.15498e+02 -6.51879e+03 7.93014e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.51699e+03 4.18969e-07 + + Step Time + 5600 5.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.46300e+00 1.43805e+02 4.30672e+01 3.21536e+01 -6.80999e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64337e+03 1.17096e+02 -1.83219e+02 -3.41449e+03 6.56579e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.83664e+03 3.17761e+02 -6.51888e+03 7.98701e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.29551e+03 3.98339e-07 + + Step Time + 5700 5.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.62008e+01 1.27854e+02 3.85283e+01 3.07014e+01 -6.81337e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64463e+03 8.05280e+01 -1.83219e+02 -3.36586e+03 6.45753e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.84213e+03 3.23282e+02 -6.51885e+03 8.12578e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.03066e+03 4.20682e-07 + + Step Time + 5800 5.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.08380e+01 1.36892e+02 4.90975e+01 3.72693e+01 -6.84183e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64830e+03 1.13008e+02 -1.83219e+02 -3.40185e+03 6.50326e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.82807e+03 3.09322e+02 -6.51875e+03 7.77490e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.43237e+03 4.03717e-07 + + Step Time + 5900 5.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.67211e+01 1.48257e+02 4.48445e+01 3.03803e+01 -6.86565e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65105e+03 1.21256e+02 -1.83219e+02 -3.41885e+03 6.18207e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.83670e+03 3.17921e+02 -6.51878e+03 7.99105e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.19415e+03 4.30553e-07 + + Step Time + 6000 6.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.90294e+00 1.31079e+02 4.23025e+01 3.22814e+01 -6.77762e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64021e+03 6.02721e+01 -1.83219e+02 -3.35018e+03 6.55512e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.83999e+03 3.21119e+02 -6.51887e+03 8.07143e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.53736e+03 4.39545e-07 + + Step Time + 6100 6.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.77177e+01 1.39409e+02 4.85117e+01 2.82494e+01 -6.83313e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64634e+03 2.63813e+01 -1.83219e+02 -3.32139e+03 6.99903e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.82753e+03 3.08670e+02 -6.51886e+03 7.75851e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.88301e+03 4.08284e-07 + + Step Time + 6200 6.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.30429e+01 1.47947e+02 4.34912e+01 3.20831e+01 -6.81063e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64377e+03 8.52051e+01 -1.83219e+02 -3.39379e+03 6.54519e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.84036e+03 3.21581e+02 -6.51878e+03 8.08304e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.15095e+03 4.29372e-07 + + Step Time + 6300 6.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.14524e+01 1.34145e+02 4.71306e+01 3.69293e+01 -6.88892e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65514e+03 1.29334e+02 -1.83219e+02 -3.40799e+03 6.94858e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.81476e+03 2.96018e+02 -6.51874e+03 7.44050e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.12107e+03 4.44314e-07 + + Step Time + 6400 6.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.48024e+01 1.32989e+02 5.06500e+01 3.77906e+01 -6.84218e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65028e+03 9.26526e+01 -1.83219e+02 -3.41693e+03 7.22183e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85616e+03 3.37376e+02 -6.51879e+03 8.48005e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.62363e+03 3.95569e-07 + + Step Time + 6500 6.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.50525e+01 1.52374e+02 4.19132e+01 2.48742e+01 -6.73776e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63408e+03 8.69629e+01 -1.83219e+02 -3.40332e+03 6.81289e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.83805e+03 3.19345e+02 -6.51871e+03 8.02684e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.56004e+03 4.16251e-07 + + Step Time + 6600 6.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.49931e+01 1.40807e+02 4.01295e+01 2.98935e+01 -6.80789e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64412e+03 6.14280e+01 -1.83219e+02 -3.38351e+03 6.48772e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86552e+03 3.46589e+02 -6.51893e+03 8.71162e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.79771e+03 3.98993e-07 + + Step Time + 6700 6.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.43650e+01 1.37456e+02 4.03778e+01 3.29008e+01 -6.84700e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64825e+03 8.00033e+01 -1.83219e+02 -3.37243e+03 6.38911e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.84175e+03 3.22992e+02 -6.51876e+03 8.11850e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.26988e+03 4.25811e-07 + + Step Time + 6800 6.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.14506e+01 1.38936e+02 3.75512e+01 2.64122e+01 -6.71527e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.62939e+03 3.55478e+01 -1.83219e+02 -3.32060e+03 6.35562e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.82647e+03 3.07691e+02 -6.51877e+03 7.73391e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.76457e+03 4.21886e-07 + + Step Time + 6900 6.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.58541e+01 1.50660e+02 4.47626e+01 3.26025e+01 -6.85678e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65108e+03 4.59629e+01 -1.83219e+02 -3.35657e+03 7.01776e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.83771e+03 3.18903e+02 -6.51880e+03 8.01573e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.99481e+03 4.30880e-07 + + Step Time + 7000 7.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.44145e+01 1.31543e+02 5.40757e+01 4.18240e+01 -6.85171e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65054e+03 5.77844e+01 -1.83219e+02 -3.38503e+03 7.16623e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85434e+03 3.35549e+02 -6.51879e+03 8.43412e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.20731e+03 4.33993e-07 + + Step Time + 7100 7.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.27583e+01 1.32023e+02 3.74431e+01 2.30153e+01 -6.73647e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63222e+03 5.81992e+01 -1.83219e+02 -3.35385e+03 6.77934e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.84479e+03 3.26056e+02 -6.51873e+03 8.19552e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.89953e+03 4.41673e-07 + + Step Time + 7200 7.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.21146e+01 1.55789e+02 5.39017e+01 4.65182e+01 -6.88181e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65357e+03 1.53397e+02 -1.83219e+02 -3.49309e+03 7.07314e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.84432e+03 3.25546e+02 -6.51877e+03 8.18270e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.27443e+03 4.26026e-07 + + Step Time + 7300 7.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.75696e+01 1.39363e+02 4.65519e+01 3.51475e+01 -6.89798e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65760e+03 1.12326e+02 -1.83219e+02 -3.41372e+03 6.69887e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.84350e+03 3.24696e+02 -6.51880e+03 8.16132e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.66734e+03 4.07108e-07 + + Step Time + 7400 7.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.21667e+01 1.26367e+02 4.70720e+01 3.48157e+01 -6.82389e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64752e+03 1.33758e+02 -1.83219e+02 -3.43570e+03 6.71446e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85194e+03 3.33191e+02 -6.51875e+03 8.37486e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.22481e+03 4.13550e-07 + + Step Time + 7500 7.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.91729e+01 1.59859e+02 4.97905e+01 3.37643e+01 -6.86460e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65083e+03 1.13659e+02 -1.83219e+02 -3.44811e+03 6.47456e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.84803e+03 3.29284e+02 -6.51875e+03 8.27666e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.41885e+03 4.32513e-07 + + Step Time + 7600 7.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.08769e+01 1.25190e+02 5.00903e+01 3.70093e+01 -6.82310e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64364e+03 1.06770e+02 -1.83219e+02 -3.41883e+03 6.66118e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85597e+03 3.37121e+02 -6.51884e+03 8.47364e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.85613e+03 4.19289e-07 + + Step Time + 7700 7.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.10653e+01 1.48029e+02 4.78197e+01 3.31145e+01 -6.93689e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66178e+03 1.39678e+02 -1.83219e+02 -3.47048e+03 6.18329e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87087e+03 3.52082e+02 -6.51879e+03 8.84967e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.75066e+03 5.25248e-07 + + Step Time + 7800 7.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.48213e+00 1.35008e+02 5.76737e+01 5.04630e+01 -6.88629e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65386e+03 1.08596e+02 -1.83219e+02 -3.41268e+03 6.69172e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.82951e+03 3.10770e+02 -6.51874e+03 7.81128e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.88875e+03 4.23437e-07 + + Step Time + 7900 7.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.90301e+01 1.25985e+02 4.95555e+01 3.77100e+01 -6.95230e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66369e+03 5.90447e+01 -1.83219e+02 -3.36354e+03 6.23040e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86377e+03 3.44990e+02 -6.51878e+03 8.67143e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.14260e+03 4.25646e-07 + + Step Time + 8000 8.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.59138e+00 1.50753e+02 4.88004e+01 3.98509e+01 -6.84349e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65170e+03 1.08873e+02 -1.83219e+02 -3.41852e+03 6.15356e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.84088e+03 3.22005e+02 -6.51888e+03 8.09369e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.98262e+03 4.21636e-07 + + Step Time + 8100 8.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.00071e+01 1.52047e+02 4.38424e+01 3.45361e+01 -6.89313e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65469e+03 6.16794e+01 -1.83219e+02 -3.38736e+03 5.85068e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86155e+03 3.42785e+02 -6.51877e+03 8.61601e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.05683e+03 4.35080e-07 + + Step Time + 8200 8.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.03532e+01 1.42792e+02 3.98635e+01 3.57470e+01 -6.77508e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63659e+03 7.40977e+01 -1.83219e+02 -3.40043e+03 6.39172e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86025e+03 3.41509e+02 -6.51874e+03 8.58392e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.29600e+03 4.25033e-07 + + Step Time + 8300 8.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.97822e+01 1.53346e+02 4.83504e+01 3.73688e+01 -6.87932e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65564e+03 5.72279e+01 -1.83219e+02 -3.37796e+03 6.34743e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.84415e+03 3.25454e+02 -6.51870e+03 8.18037e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.12848e+03 4.33701e-07 + + Step Time + 8400 8.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.31423e+01 1.27405e+02 4.29518e+01 3.28206e+01 -6.82701e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64855e+03 5.89020e+01 -1.83219e+02 -3.34135e+03 6.42787e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.84044e+03 3.21587e+02 -6.51886e+03 8.08317e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.34977e+03 3.84435e-07 + + Step Time + 8500 8.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.89304e+01 1.41879e+02 4.18142e+01 3.57922e+01 -6.82828e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64407e+03 9.28039e+01 -1.83219e+02 -3.42882e+03 7.22110e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85951e+03 3.40728e+02 -6.51878e+03 8.56429e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.30285e+03 4.24933e-07 + + Step Time + 8600 8.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.82356e+01 1.42055e+02 6.10683e+01 4.53848e+01 -6.99006e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67354e+03 1.13083e+02 -1.83219e+02 -3.42413e+03 7.29732e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.83509e+03 3.16366e+02 -6.51872e+03 7.95195e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.23052e+03 4.43123e-07 + + Step Time + 8700 8.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.14955e+01 1.43168e+02 4.13783e+01 2.79036e+01 -6.81889e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64650e+03 1.32443e+02 -1.83219e+02 -3.46074e+03 6.57835e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86511e+03 3.46309e+02 -6.51880e+03 8.70458e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.68314e+03 4.41130e-07 + + Step Time + 8800 8.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.17046e+01 1.40411e+02 5.68201e+01 4.26695e+01 -6.86724e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65336e+03 6.62415e+01 -1.83219e+02 -3.39815e+03 6.36626e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86009e+03 3.41391e+02 -6.51870e+03 8.58097e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.56693e+03 4.08698e-07 + + Step Time + 8900 8.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.00033e+01 1.41413e+02 5.13758e+01 3.24351e+01 -6.86820e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65383e+03 7.39473e+01 -1.83219e+02 -3.38244e+03 6.82492e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.83893e+03 3.20144e+02 -6.51878e+03 8.04692e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.30929e+03 4.39673e-07 + + Step Time + 9000 9.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.71220e+01 1.51509e+02 5.11356e+01 3.41734e+01 -6.78356e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64208e+03 9.79181e+01 -1.83219e+02 -3.44689e+03 6.96432e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85747e+03 3.38679e+02 -6.51879e+03 8.51279e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.43293e+03 3.98233e-07 + + Step Time + 9100 9.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.45822e+01 1.41335e+02 5.04403e+01 3.82512e+01 -6.88579e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65407e+03 1.04976e+02 -1.83219e+02 -3.42530e+03 6.21601e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85774e+03 3.39136e+02 -6.51860e+03 8.52429e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.38985e+03 4.78711e-07 + + Step Time + 9200 9.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.81184e+01 1.32211e+02 4.96268e+01 3.87108e+01 -6.87313e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65338e+03 1.06435e+02 -1.83219e+02 -3.44620e+03 6.29554e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88161e+03 3.62829e+02 -6.51878e+03 9.11981e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.37962e+03 4.08025e-07 + + Step Time + 9300 9.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.42376e+01 1.45563e+02 5.20433e+01 3.91327e+01 -6.91547e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65812e+03 1.34664e+02 -1.83219e+02 -3.45520e+03 6.61413e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85167e+03 3.32998e+02 -6.51867e+03 8.37000e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.23306e+03 4.17368e-07 + + Step Time + 9400 9.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.32895e+01 1.46917e+02 4.81393e+01 3.11111e+01 -6.83316e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64624e+03 8.82575e+01 -1.83219e+02 -3.40947e+03 5.96672e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85839e+03 3.39591e+02 -6.51880e+03 8.53571e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.51943e+03 4.54122e-07 + + Step Time + 9500 9.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.70607e+01 1.33832e+02 4.68685e+01 3.47783e+01 -6.87846e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65610e+03 9.47295e+01 -1.83219e+02 -3.39060e+03 6.48470e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.84468e+03 3.26124e+02 -6.51856e+03 8.19721e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.56207e+03 4.38743e-07 + + Step Time + 9600 9.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.43727e+01 1.58123e+02 4.14656e+01 3.12790e+01 -6.77585e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63735e+03 1.22234e+02 -1.83219e+02 -3.48019e+03 6.50367e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87502e+03 3.56285e+02 -6.51874e+03 8.95533e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.15666e+03 4.23920e-07 + + Step Time + 9700 9.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.36486e+01 1.43117e+02 4.83150e+01 3.90978e+01 -6.90000e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65642e+03 1.20024e+02 -1.83219e+02 -3.44965e+03 6.32043e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86878e+03 3.50048e+02 -6.51873e+03 8.79856e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.03730e+03 4.44473e-07 + + Step Time + 9800 9.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.45717e+01 1.38215e+02 4.63777e+01 3.80795e+01 -6.88541e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65462e+03 1.55061e+02 -1.83219e+02 -3.48547e+03 6.15903e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87630e+03 3.57623e+02 -6.51867e+03 8.98895e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.68199e+03 4.33490e-07 + + Step Time + 9900 9.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.43058e+01 1.44567e+02 5.06877e+01 3.94565e+01 -6.86395e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65263e+03 1.83262e+02 -1.83219e+02 -3.50894e+03 6.23222e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85706e+03 3.38280e+02 -6.51878e+03 8.50277e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.53001e+03 4.50897e-07 + + Step Time + 10000 10.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.62738e+01 1.50259e+02 3.83766e+01 3.13798e+01 -6.82633e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64492e+03 1.51734e+02 -1.83219e+02 -3.47785e+03 7.31240e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85167e+03 3.32936e+02 -6.51874e+03 8.36844e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.44678e+03 4.42757e-07 + + Step Time + 10100 10.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.60659e+01 1.33651e+02 5.07502e+01 3.76634e+01 -6.90995e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66137e+03 1.33180e+02 -1.83219e+02 -3.45932e+03 6.29585e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87655e+03 3.57853e+02 -6.51870e+03 8.99474e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.16868e+03 4.20648e-07 + + Step Time + 10200 10.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.38081e+01 1.62801e+02 3.52728e+01 2.81804e+01 -6.78613e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64102e+03 1.56042e+02 -1.83219e+02 -3.48501e+03 6.41748e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85576e+03 3.37153e+02 -6.51861e+03 8.47444e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.69210e+03 4.58278e-07 + + Step Time + 10300 10.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.37953e+01 1.61971e+02 4.70256e+01 3.50212e+01 -6.81337e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64421e+03 1.01397e+02 -1.83219e+02 -3.45894e+03 6.42720e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86969e+03 3.51042e+02 -6.51865e+03 8.82354e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.77179e+03 4.26341e-07 + + Step Time + 10400 10.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.53674e+01 1.25145e+02 5.60730e+01 4.33679e+01 -6.91850e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65727e+03 1.42320e+02 -1.83219e+02 -3.46418e+03 6.43109e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86500e+03 3.46078e+02 -6.51892e+03 8.69876e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.67197e+03 4.38212e-07 + + Step Time + 10500 10.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.85238e+01 1.48428e+02 4.46526e+01 3.71693e+01 -6.88825e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65437e+03 8.91600e+01 -1.83219e+02 -3.39881e+03 6.88819e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.83648e+03 3.18095e+02 -6.51838e+03 7.99540e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.03177e+03 4.31746e-07 + + Step Time + 10600 10.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.64602e+01 1.29439e+02 6.17853e+01 4.05217e+01 -6.90247e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65917e+03 1.15183e+02 -1.83219e+02 -3.42834e+03 6.50562e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.84919e+03 3.30326e+02 -6.51886e+03 8.30285e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.10273e+03 4.28699e-07 + + Step Time + 10700 10.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.86496e+01 1.49740e+02 4.40890e+01 3.46497e+01 -6.83029e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64779e+03 1.30610e+02 -1.83219e+02 -3.45537e+03 6.59277e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.84954e+03 3.31078e+02 -6.51847e+03 8.32175e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.67326e+03 4.29635e-07 + + Step Time + 10800 10.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.50045e+01 1.41829e+02 4.43610e+01 3.31190e+01 -6.79807e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64215e+03 1.57959e+02 -1.83219e+02 -3.47025e+03 6.72399e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.84291e+03 3.24090e+02 -6.51882e+03 8.14609e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.81936e+03 4.39898e-07 + + Step Time + 10900 10.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.85391e+01 1.47875e+02 4.42463e+01 3.28500e+01 -6.80862e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64332e+03 1.33193e+02 -1.83219e+02 -3.45673e+03 6.47869e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.84859e+03 3.30052e+02 -6.51854e+03 8.29596e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.75008e+03 4.22771e-07 + + Step Time + 11000 11.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.26204e+01 1.65162e+02 4.64121e+01 3.33977e+01 -6.78854e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64124e+03 1.41401e+02 -1.83219e+02 -3.48376e+03 6.34482e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85257e+03 3.33981e+02 -6.51858e+03 8.39470e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.91276e+03 4.41322e-07 + + Step Time + 11100 11.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.64945e+01 1.34715e+02 5.21450e+01 4.20284e+01 -6.90732e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65747e+03 1.33760e+02 -1.83219e+02 -3.44986e+03 6.45443e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85377e+03 3.34906e+02 -6.51887e+03 8.41795e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.15436e+03 3.87212e-07 + + Step Time + 11200 11.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.37191e+01 1.42941e+02 4.43622e+01 3.69820e+01 -6.82613e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64585e+03 8.61344e+01 -1.83219e+02 -3.38172e+03 6.41415e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.82934e+03 3.10780e+02 -6.51856e+03 7.81154e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.28577e+03 4.28189e-07 + + Step Time + 11300 11.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.49450e+01 1.42371e+02 4.91334e+01 4.29958e+01 -6.87594e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65372e+03 9.94718e+01 -1.83219e+02 -3.39608e+03 6.65606e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.82441e+03 3.05819e+02 -6.51859e+03 7.68684e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.42639e+03 4.31762e-07 + + Step Time + 11400 11.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.63109e+01 1.67693e+02 3.37171e+01 2.27304e+01 -6.73290e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63273e+03 1.06296e+02 -1.83219e+02 -3.43903e+03 6.87740e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.84620e+03 3.27595e+02 -6.51860e+03 8.23420e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.33224e+03 4.16488e-07 + + Step Time + 11500 11.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.63338e+01 1.43081e+02 4.63300e+01 3.30785e+01 -6.80850e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64175e+03 1.13811e+02 -1.83219e+02 -3.45315e+03 6.18755e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87042e+03 3.51660e+02 -6.51876e+03 8.83909e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.91687e+03 4.40810e-07 + + Step Time + 11600 11.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.01438e+01 1.44009e+02 4.60139e+01 3.66616e+01 -6.90672e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66115e+03 6.42375e+01 -1.83219e+02 -3.38052e+03 6.49769e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85575e+03 3.37084e+02 -6.51867e+03 8.47270e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.37636e+03 4.69237e-07 + + Step Time + 11700 11.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.40970e+01 1.45360e+02 5.05224e+01 4.18359e+01 -6.85407e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65234e+03 1.46316e+02 -1.83219e+02 -3.48222e+03 6.55564e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86094e+03 3.42137e+02 -6.51880e+03 8.59971e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.90774e+03 4.33067e-07 + + Step Time + 11800 11.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.69422e+01 1.56595e+02 4.81450e+01 3.06525e+01 -6.81884e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64556e+03 1.68071e+02 -1.83219e+02 -3.50224e+03 6.39010e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85354e+03 3.35004e+02 -6.51853e+03 8.42042e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.26420e+03 4.23637e-07 + + Step Time + 11900 11.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.59633e+01 1.41030e+02 5.17063e+01 4.06260e+01 -6.82641e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64750e+03 1.14453e+02 -1.83219e+02 -3.45820e+03 6.62163e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86574e+03 3.46938e+02 -6.51880e+03 8.72037e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.91477e+03 4.37922e-07 + + Step Time + 12000 12.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.52754e+01 1.37601e+02 4.69525e+01 3.81349e+01 -6.86364e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65092e+03 6.83581e+01 -1.83219e+02 -3.39009e+03 6.82435e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85652e+03 3.37823e+02 -6.51870e+03 8.49128e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.00543e+03 4.43473e-07 + + Step Time + 12100 12.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.81646e+01 1.51817e+02 4.33930e+01 3.20791e+01 -6.78246e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63931e+03 9.78389e+01 -1.83219e+02 -3.42152e+03 6.17860e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.84576e+03 3.27238e+02 -6.51852e+03 8.22523e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.96361e+03 4.40426e-07 + + Step Time + 12200 12.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.77609e+01 1.40417e+02 4.70244e+01 3.40814e+01 -6.89360e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65305e+03 1.09781e+02 -1.83219e+02 -3.43520e+03 6.00224e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86927e+03 3.50343e+02 -6.51893e+03 8.80596e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.86668e+03 4.24734e-07 + + Step Time + 12300 12.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.33526e+01 1.42019e+02 5.92167e+01 4.41400e+01 -6.89748e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65839e+03 1.34798e+02 -1.83219e+02 -3.44479e+03 6.32516e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.83652e+03 3.18082e+02 -6.51844e+03 7.99507e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.06317e+03 4.17638e-07 + + Step Time + 12400 12.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.94595e+01 1.45306e+02 4.56074e+01 3.51750e+01 -6.91281e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65905e+03 1.13990e+02 -1.83219e+02 -3.44548e+03 6.24494e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87267e+03 3.53872e+02 -6.51880e+03 8.89468e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.35681e+03 4.49159e-07 + + Step Time + 12500 12.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.24458e+01 1.57113e+02 3.66693e+01 3.00186e+01 -6.78828e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63813e+03 1.03498e+02 -1.83219e+02 -3.44163e+03 6.82334e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86179e+03 3.42997e+02 -6.51879e+03 8.62134e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.20990e+03 4.29224e-07 + + Step Time + 12600 12.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.96562e+01 1.50524e+02 5.49038e+01 4.36104e+01 -6.92048e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66021e+03 1.09446e+02 -1.83219e+02 -3.43097e+03 5.97879e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.84339e+03 3.24950e+02 -6.51844e+03 8.16770e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.97977e+03 4.49864e-07 + + Step Time + 12700 12.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.43399e+01 1.45104e+02 4.74941e+01 3.67533e+01 -6.87648e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65279e+03 1.30800e+02 -1.83219e+02 -3.44653e+03 6.69199e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.84800e+03 3.29241e+02 -6.51876e+03 8.27557e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.65936e+03 4.18413e-07 + + Step Time + 12800 12.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.12680e+01 1.62263e+02 4.21653e+01 3.20456e+01 -6.85346e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65009e+03 1.61664e+02 -1.83219e+02 -3.51075e+03 6.60345e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86547e+03 3.46929e+02 -6.51854e+03 8.72016e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.83101e+03 3.93514e-07 + + Step Time + 12900 12.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.37159e+01 1.43380e+02 4.33843e+01 3.26275e+01 -6.78740e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64047e+03 1.19838e+02 -1.83219e+02 -3.43964e+03 7.11333e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.84604e+03 3.27411e+02 -6.51863e+03 8.22956e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.36618e+03 4.08974e-07 + + Step Time + 13000 13.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.75805e+01 1.45882e+02 4.65103e+01 3.61553e+01 -6.84332e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64839e+03 1.18972e+02 -1.83219e+02 -3.45276e+03 6.81030e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85801e+03 3.39168e+02 -6.51884e+03 8.52509e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.82706e+03 4.11277e-07 + + Step Time + 13100 13.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.46866e+01 1.50148e+02 4.96311e+01 4.10545e+01 -6.86758e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65151e+03 1.30271e+02 -1.83219e+02 -3.47912e+03 6.32774e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87164e+03 3.53143e+02 -6.51850e+03 8.87635e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.04488e+03 4.27727e-07 + + Step Time + 13200 13.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.61295e+01 1.49096e+02 4.10050e+01 3.17556e+01 -6.81820e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64556e+03 1.02389e+02 -1.83219e+02 -3.43928e+03 5.92567e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87524e+03 3.56367e+02 -6.51888e+03 8.95738e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.32621e+03 4.39513e-07 + + Step Time + 13300 13.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.58610e+01 1.56681e+02 5.34307e+01 3.99940e+01 -6.89314e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65891e+03 9.45309e+01 -1.83219e+02 -3.43136e+03 6.52833e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85460e+03 3.36154e+02 -6.51845e+03 8.44934e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.38400e+03 3.81379e-07 + + Step Time + 13400 13.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.84414e+01 1.36963e+02 5.13761e+01 3.70000e+01 -6.88912e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65454e+03 9.68615e+01 -1.83219e+02 -3.41622e+03 6.37191e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85650e+03 3.37843e+02 -6.51866e+03 8.49177e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.94438e+03 4.47066e-07 + + Step Time + 13500 13.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.64078e+01 1.69908e+02 2.94811e+01 2.46510e+01 -6.75045e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63655e+03 1.34441e+02 -1.83219e+02 -3.47454e+03 6.02765e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86589e+03 3.47202e+02 -6.51869e+03 8.72703e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.14619e+03 4.30422e-07 + + Step Time + 13600 13.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.94561e+01 1.70275e+02 4.69708e+01 3.95410e+01 -6.85595e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64908e+03 1.31737e+02 -1.83219e+02 -3.48828e+03 6.76223e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85183e+03 3.33404e+02 -6.51843e+03 8.38019e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.35454e+03 3.92851e-07 + + Step Time + 13700 13.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.51982e+01 1.65176e+02 3.67914e+01 2.83668e+01 -6.77938e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63677e+03 1.22144e+02 -1.83219e+02 -3.45718e+03 6.41263e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85214e+03 3.33551e+02 -6.51859e+03 8.38391e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.63479e+03 4.22237e-07 + + Step Time + 13800 13.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.87400e+01 1.42413e+02 5.84359e+01 4.56411e+01 -6.98218e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67366e+03 6.54688e+01 -1.83219e+02 -3.40726e+03 6.29369e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87749e+03 3.58562e+02 -6.51893e+03 9.01256e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.68834e+03 4.65724e-07 + + Step Time + 13900 13.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.08049e+01 1.73323e+02 3.77918e+01 3.19971e+01 -6.78375e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64025e+03 1.16393e+02 -1.83219e+02 -3.46892e+03 6.18962e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85696e+03 3.38476e+02 -6.51849e+03 8.50770e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.83063e+03 4.18834e-07 + + Step Time + 14000 14.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.57827e+01 1.44026e+02 4.51533e+01 3.68419e+01 -6.79495e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64026e+03 1.58651e+02 -1.83219e+02 -3.48264e+03 6.88698e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.84359e+03 3.25035e+02 -6.51856e+03 8.16986e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.08768e+03 4.46309e-07 + + Step Time + 14100 14.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.82048e+01 1.60742e+02 5.55419e+01 4.51689e+01 -6.90513e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65982e+03 1.67277e+02 -1.83219e+02 -3.52391e+03 6.47740e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86215e+03 3.43633e+02 -6.51852e+03 8.63733e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.47014e+03 4.22971e-07 + + Step Time + 14200 14.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.04136e+01 1.53364e+02 4.20387e+01 3.75621e+01 -6.88091e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65435e+03 1.19990e+02 -1.83219e+02 -3.45475e+03 6.30921e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86274e+03 3.43875e+02 -6.51886e+03 8.64340e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.55977e+03 4.41274e-07 + + Step Time + 14300 14.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.37464e+01 1.51020e+02 4.86419e+01 3.93277e+01 -6.80086e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64205e+03 1.36531e+02 -1.83219e+02 -3.48141e+03 6.46173e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85959e+03 3.40865e+02 -6.51872e+03 8.56774e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.48048e+03 4.25464e-07 + + Step Time + 14400 14.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.21169e+01 1.65569e+02 5.17553e+01 3.87933e+01 -6.93213e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66796e+03 1.17755e+02 -1.83219e+02 -3.44755e+03 6.34558e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.84621e+03 3.27714e+02 -6.51850e+03 8.23718e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.81626e+03 4.51069e-07 + + Step Time + 14500 14.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.54100e+01 1.42088e+02 4.46706e+01 3.73360e+01 -6.85333e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64855e+03 1.58897e+02 -1.83219e+02 -3.47323e+03 7.01301e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.84333e+03 3.24616e+02 -6.51871e+03 8.15932e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.81924e+03 4.67084e-07 + + Step Time + 14600 14.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.15230e+01 1.55335e+02 4.92145e+01 3.49813e+01 -6.87385e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65310e+03 1.36652e+02 -1.83219e+02 -3.47200e+03 6.82797e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85921e+03 3.40662e+02 -6.51854e+03 8.56264e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.27647e+03 4.31142e-07 + + Step Time + 14700 14.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.48314e+01 1.72744e+02 3.91656e+01 3.00186e+01 -6.81335e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64371e+03 1.13506e+02 -1.83219e+02 -3.48487e+03 6.66788e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88166e+03 3.63003e+02 -6.51866e+03 9.12419e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.84335e+03 4.16014e-07 + + Step Time + 14800 14.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.05294e+01 1.54624e+02 4.10511e+01 3.21672e+01 -6.75162e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63453e+03 1.57184e+02 -1.83219e+02 -3.50524e+03 5.83353e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87585e+03 3.57004e+02 -6.51884e+03 8.97341e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.88726e+03 4.34026e-07 + + Step Time + 14900 14.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.69061e+01 1.48859e+02 5.49882e+01 3.74710e+01 -6.90171e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65876e+03 1.41507e+02 -1.83219e+02 -3.49222e+03 7.29819e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86838e+03 3.49769e+02 -6.51862e+03 8.79154e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.53143e+03 4.29257e-07 + + Step Time + 15000 15.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.54235e+01 1.67784e+02 4.73194e+01 3.82536e+01 -6.87389e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65635e+03 1.31881e+02 -1.83219e+02 -3.49162e+03 6.60344e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87137e+03 3.52766e+02 -6.51860e+03 8.86688e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.25770e+03 4.16692e-07 + + Step Time + 15100 15.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.49601e+01 1.53204e+02 4.18466e+01 3.23226e+01 -6.80439e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64089e+03 1.56864e+02 -1.83219e+02 -3.49601e+03 6.75896e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86014e+03 3.41512e+02 -6.51863e+03 8.58400e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.13733e+03 4.58032e-07 + + Step Time + 15200 15.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.98223e+01 1.56531e+02 5.76346e+01 3.87126e+01 -6.86040e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65227e+03 1.40717e+02 -1.83219e+02 -3.49799e+03 6.14681e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86546e+03 3.46879e+02 -6.51858e+03 8.71890e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.63277e+03 4.53423e-07 + + Step Time + 15300 15.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.39677e+01 1.46344e+02 5.62118e+01 3.94508e+01 -6.86737e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65332e+03 1.28096e+02 -1.83219e+02 -3.47671e+03 6.50438e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87101e+03 3.52249e+02 -6.51876e+03 8.85389e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.41765e+03 4.63600e-07 + + Step Time + 15400 15.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.86428e+01 1.72686e+02 4.19170e+01 3.19450e+01 -6.78560e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64092e+03 1.61554e+02 -1.83219e+02 -3.53155e+03 6.69122e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86882e+03 3.50320e+02 -6.51850e+03 8.80538e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.54487e+03 4.38260e-07 + + Step Time + 15500 15.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.93873e+01 1.62108e+02 3.81316e+01 3.13292e+01 -6.84923e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64884e+03 1.82465e+02 -1.83219e+02 -3.55676e+03 6.03043e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90194e+03 3.83275e+02 -6.51867e+03 9.63373e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.40020e+03 4.61100e-07 + + Step Time + 15600 15.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.05160e+01 1.63474e+02 3.35251e+01 2.60705e+01 -6.75466e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63560e+03 1.50773e+02 -1.83219e+02 -3.51966e+03 6.25300e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88835e+03 3.69544e+02 -6.51880e+03 9.28860e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.89101e+03 4.37101e-07 + + Step Time + 15700 15.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.18036e+01 1.81254e+02 3.89596e+01 3.17232e+01 -6.81535e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64691e+03 1.25950e+02 -1.83219e+02 -3.47551e+03 6.07788e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85198e+03 3.33399e+02 -6.51858e+03 8.38009e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.16410e+03 4.42056e-07 + + Step Time + 15800 15.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.40340e+01 1.57403e+02 4.78859e+01 3.86330e+01 -6.87716e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65954e+03 1.30660e+02 -1.83219e+02 -3.46188e+03 6.00646e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85283e+03 3.34114e+02 -6.51872e+03 8.39806e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.22720e+03 4.33620e-07 + + Step Time + 15900 15.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.32711e+01 1.61745e+02 4.60817e+01 3.99880e+01 -6.84351e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65048e+03 1.02956e+02 -1.83219e+02 -3.44751e+03 6.49722e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85904e+03 3.40547e+02 -6.51850e+03 8.55975e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.05440e+03 4.52925e-07 + + Step Time + 16000 16.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.02199e+01 1.59976e+02 5.13941e+01 3.90101e+01 -6.87024e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65615e+03 1.14434e+02 -1.83219e+02 -3.46123e+03 6.51010e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85733e+03 3.38740e+02 -6.51859e+03 8.51433e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.99080e+03 4.18413e-07 + + Step Time + 16100 16.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.45944e+01 1.70972e+02 3.83228e+01 2.89393e+01 -6.76670e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63569e+03 9.41088e+01 -1.83219e+02 -3.44700e+03 7.03151e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85542e+03 3.36806e+02 -6.51861e+03 8.46572e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.10748e+03 4.28715e-07 + + Step Time + 16200 16.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.59474e+01 1.47116e+02 4.79770e+01 4.10511e+01 -6.93086e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66421e+03 1.44208e+02 -1.83219e+02 -3.48589e+03 6.02319e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87372e+03 3.54999e+02 -6.51872e+03 8.92301e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.07215e+03 4.23354e-07 + + Step Time + 16300 16.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.74302e+01 1.47797e+02 4.75926e+01 3.48978e+01 -6.87264e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65355e+03 9.90303e+01 -1.83219e+02 -3.44453e+03 6.36481e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87777e+03 3.59182e+02 -6.51859e+03 9.02814e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.42229e+03 4.66208e-07 + + Step Time + 16400 16.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.90595e+01 1.84722e+02 3.99457e+01 3.10796e+01 -6.78794e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63836e+03 1.43462e+02 -1.83219e+02 -3.54176e+03 6.55125e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88635e+03 3.67685e+02 -6.51867e+03 9.24186e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.88766e+03 4.67838e-07 + + Step Time + 16500 16.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.59344e+01 1.66675e+02 3.90094e+01 3.11267e+01 -6.80252e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64320e+03 1.75291e+02 -1.83219e+02 -3.55520e+03 6.46518e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89574e+03 3.77063e+02 -6.51868e+03 9.47758e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.51048e+03 4.30274e-07 + + Step Time + 16600 16.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.83940e+01 1.32784e+02 6.04612e+01 4.62817e+01 -6.95527e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66653e+03 1.15390e+02 -1.83219e+02 -3.46474e+03 6.07645e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88737e+03 3.68776e+02 -6.51859e+03 9.26928e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.10851e+03 4.23670e-07 + + Step Time + 16700 16.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.49283e+01 1.78073e+02 3.78223e+01 3.03553e+01 -6.76170e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63759e+03 1.30648e+02 -1.83219e+02 -3.49251e+03 6.49921e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86326e+03 3.44482e+02 -6.51877e+03 8.65866e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.17473e+03 4.43854e-07 + + Step Time + 16800 16.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.47430e+01 1.89371e+02 4.98812e+01 3.62044e+01 -6.81425e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65174e+03 1.20462e+02 -1.83219e+02 -3.50270e+03 6.19685e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87184e+03 3.53435e+02 -6.51840e+03 8.88370e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.81754e+03 4.41705e-07 + + Step Time + 16900 16.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.30729e+01 1.44077e+02 5.92528e+01 4.11667e+01 -6.92127e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65948e+03 1.49269e+02 -1.83219e+02 -3.51032e+03 6.24133e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89069e+03 3.72027e+02 -6.51866e+03 9.35101e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.89688e+03 4.35420e-07 + + Step Time + 17000 17.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.32540e+01 1.64602e+02 5.44377e+01 4.30894e+01 -6.77515e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64231e+03 1.35287e+02 -1.83219e+02 -3.51955e+03 6.05031e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88069e+03 3.61955e+02 -6.51873e+03 9.09785e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.35219e+03 4.63874e-07 + + Step Time + 17100 17.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.65995e+01 1.63679e+02 5.14308e+01 3.83803e+01 -6.94518e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66766e+03 1.39226e+02 -1.83219e+02 -3.49046e+03 6.33057e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87566e+03 3.57080e+02 -6.51858e+03 8.97530e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.82066e+03 4.59292e-07 + + Step Time + 17200 17.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.72266e+01 1.76814e+02 4.93455e+01 3.48263e+01 -6.81328e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64390e+03 8.44080e+01 -1.83219e+02 -3.46330e+03 6.18959e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87271e+03 3.54145e+02 -6.51856e+03 8.90155e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.97069e+03 4.54556e-07 + + Step Time + 17300 17.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.98519e+01 1.59377e+02 4.91230e+01 3.78030e+01 -6.85340e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65556e+03 7.79970e+01 -1.83219e+02 -3.42299e+03 6.68132e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85766e+03 3.39314e+02 -6.51835e+03 8.52876e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.48515e+03 4.40026e-07 + + Step Time + 17400 17.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.73628e+01 1.32601e+02 5.46518e+01 4.00882e+01 -6.82781e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64497e+03 9.03661e+01 -1.83219e+02 -3.42929e+03 6.25875e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86665e+03 3.47848e+02 -6.51880e+03 8.74327e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.57057e+03 4.48656e-07 + + Step Time + 17500 17.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.92435e+01 1.81398e+02 4.82074e+01 4.14005e+01 -6.92239e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65939e+03 6.93136e+01 -1.83219e+02 -3.44502e+03 5.94904e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87549e+03 3.56974e+02 -6.51852e+03 8.97264e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.53879e+03 4.12834e-07 + + Step Time + 17600 17.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.17121e+01 1.89609e+02 3.59518e+01 2.88229e+01 -6.78967e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64675e+03 1.22300e+02 -1.83219e+02 -3.46827e+03 5.88411e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.84779e+03 3.29374e+02 -6.51841e+03 8.27891e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.89912e+03 4.39786e-07 + + Step Time + 17700 17.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.47891e+01 1.46424e+02 4.61653e+01 3.43232e+01 -6.82398e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64480e+03 1.03361e+02 -1.83219e+02 -3.44547e+03 6.25636e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87268e+03 3.53805e+02 -6.51888e+03 8.89299e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.18888e+03 4.42725e-07 + + Step Time + 17800 17.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.98316e+01 1.60580e+02 5.57773e+01 4.25451e+01 -6.87644e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65761e+03 1.50534e+02 -1.83219e+02 -3.51696e+03 6.33502e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87205e+03 3.53672e+02 -6.51838e+03 8.88966e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.55472e+03 3.98356e-07 + + Step Time + 17900 17.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.47387e+01 1.59074e+02 4.93472e+01 4.01822e+01 -6.86358e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65237e+03 1.39228e+02 -1.83219e+02 -3.50468e+03 6.28503e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88171e+03 3.63008e+02 -6.51870e+03 9.12432e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.41995e+03 4.48122e-07 + + Step Time + 18000 18.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.84235e+01 1.60785e+02 4.34516e+01 2.94214e+01 -6.77587e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63562e+03 1.27779e+02 -1.83219e+02 -3.48816e+03 6.10449e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87286e+03 3.54059e+02 -6.51881e+03 8.89937e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.70243e+03 4.62230e-07 + + Step Time + 18100 18.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.54350e+01 1.64733e+02 5.87338e+01 4.46248e+01 -6.89227e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66043e+03 1.39938e+02 -1.83219e+02 -3.50013e+03 6.43471e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86286e+03 3.44508e+02 -6.51835e+03 8.65932e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.24917e+03 4.37149e-07 + + Step Time + 18200 18.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.05254e+01 1.70767e+02 4.72247e+01 3.67771e+01 -6.88747e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65565e+03 1.47501e+02 -1.83219e+02 -3.51536e+03 5.87182e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87960e+03 3.60814e+02 -6.51879e+03 9.06915e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.84583e+03 4.23071e-07 + + Step Time + 18300 18.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.77386e+01 1.60176e+02 4.33773e+01 2.82530e+01 -6.83182e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64443e+03 1.60765e+02 -1.83219e+02 -3.49835e+03 6.35294e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85900e+03 3.40353e+02 -6.51865e+03 8.55486e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.50807e+03 4.55393e-07 + + Step Time + 18400 18.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.78531e+01 1.67727e+02 4.94030e+01 3.79832e+01 -6.86165e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65698e+03 1.58263e+02 -1.83219e+02 -3.53429e+03 6.09499e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88918e+03 3.70551e+02 -6.51862e+03 9.31391e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.09259e+03 4.25215e-07 + + Step Time + 18500 18.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.55211e+01 1.59398e+02 4.84147e+01 4.01715e+01 -6.83558e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65046e+03 1.41526e+02 -1.83219e+02 -3.50432e+03 6.44530e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87535e+03 3.56629e+02 -6.51872e+03 8.96398e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.80234e+03 4.32024e-07 + + Step Time + 18600 18.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.42249e+01 1.69999e+02 5.05128e+01 3.77224e+01 -6.82786e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64499e+03 1.33182e+02 -1.83219e+02 -3.48032e+03 6.32739e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.84644e+03 3.28217e+02 -6.51822e+03 8.24984e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.10226e+03 4.29979e-07 + + Step Time + 18700 18.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.90461e+01 1.62795e+02 2.66581e+01 2.28169e+01 -6.75026e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63587e+03 1.14881e+02 -1.83219e+02 -3.45860e+03 6.19176e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87632e+03 3.57369e+02 -6.51895e+03 8.98258e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.10739e+03 4.36326e-07 + + Step Time + 18800 18.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.73125e+01 1.56490e+02 5.40364e+01 3.88917e+01 -6.85874e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65188e+03 9.00973e+01 -1.83219e+02 -3.45580e+03 6.15439e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87939e+03 3.60868e+02 -6.51852e+03 9.07052e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.67221e+03 4.13380e-07 + + Step Time + 18900 18.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.72548e+01 1.65684e+02 4.60008e+01 3.51288e+01 -6.81103e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64422e+03 1.41741e+02 -1.83219e+02 -3.50475e+03 6.08683e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87232e+03 3.53617e+02 -6.51871e+03 8.88826e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.09075e+03 4.67311e-07 + + Step Time + 19000 19.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.58172e+01 1.83587e+02 3.74219e+01 3.09488e+01 -6.76985e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64246e+03 1.07290e+02 -1.83219e+02 -3.47754e+03 6.54692e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86946e+03 3.50947e+02 -6.51851e+03 8.82116e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.33555e+03 4.38276e-07 + + Step Time + 19100 19.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.59594e+01 1.57215e+02 4.62189e+01 3.50725e+01 -6.77635e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63717e+03 1.25404e+02 -1.83219e+02 -3.45709e+03 6.04555e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.84393e+03 3.25288e+02 -6.51864e+03 8.17621e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.81981e+03 3.89173e-07 + + Step Time + 19200 19.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.17310e+01 1.50058e+02 4.75378e+01 3.52787e+01 -6.79871e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64118e+03 9.85685e+01 -1.83219e+02 -3.46098e+03 6.13757e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88763e+03 3.68787e+02 -6.51884e+03 9.26957e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.01771e+03 4.18717e-07 + + Step Time + 19300 19.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.09289e+01 1.66530e+02 4.79102e+01 3.90750e+01 -6.95380e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66913e+03 1.46898e+02 -1.83219e+02 -3.50766e+03 6.69311e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87869e+03 3.60230e+02 -6.51846e+03 9.05449e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.93593e+03 4.38984e-07 + + Step Time + 19400 19.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.09056e+01 1.43382e+02 4.85074e+01 3.77719e+01 -6.76888e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63435e+03 1.95964e+02 -1.83219e+02 -3.55044e+03 6.26574e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87559e+03 3.56654e+02 -6.51894e+03 8.96460e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.19495e+03 4.17486e-07 + + Step Time + 19500 19.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.13618e+01 1.61172e+02 4.17107e+01 3.37878e+01 -6.85807e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65364e+03 1.70965e+02 -1.83219e+02 -3.50495e+03 6.49715e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85469e+03 3.36269e+02 -6.51842e+03 8.45221e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.94008e+03 3.89625e-07 + + Step Time + 19600 19.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.55553e+01 1.60293e+02 6.29307e+01 5.24732e+01 -6.97330e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67345e+03 1.29522e+02 -1.83219e+02 -3.47363e+03 6.68037e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.84970e+03 3.30915e+02 -6.51878e+03 8.31764e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.24945e+03 4.41370e-07 + + Step Time + 19700 19.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.88321e+01 1.49175e+02 4.56543e+01 4.01261e+01 -6.85612e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64958e+03 1.60430e+02 -1.83219e+02 -3.50641e+03 6.23725e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86947e+03 3.50932e+02 -6.51854e+03 8.82078e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.83541e+03 4.37616e-07 + + Step Time + 19800 19.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.73060e+01 1.49541e+02 5.77154e+01 4.56545e+01 -6.93168e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66727e+03 1.35295e+02 -1.83219e+02 -3.48492e+03 6.48914e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87193e+03 3.53005e+02 -6.51893e+03 8.87288e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.37711e+03 4.50913e-07 + + Step Time + 19900 19.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.74749e+01 1.72779e+02 4.44498e+01 3.15156e+01 -6.81940e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64689e+03 1.05965e+02 -1.83219e+02 -3.45367e+03 6.72030e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85120e+03 3.32636e+02 -6.51857e+03 8.36091e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.36298e+03 4.35873e-07 + + Step Time + 20000 20.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.86012e+01 1.47553e+02 4.44763e+01 3.48082e+01 -6.80408e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64353e+03 6.67459e+01 -1.83219e+02 -3.40556e+03 6.42420e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86269e+03 3.43978e+02 -6.51871e+03 8.64599e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.09145e+03 4.51178e-07 + + Step Time + 20100 20.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.42999e+01 1.57840e+02 5.21941e+01 3.98813e+01 -6.92441e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66712e+03 9.49995e+01 -1.83219e+02 -3.43269e+03 6.64091e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85432e+03 3.35717e+02 -6.51861e+03 8.43835e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.07071e+03 4.44822e-07 + + Step Time + 20200 20.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.79720e+01 1.85103e+02 4.01814e+01 3.29234e+01 -6.82038e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64554e+03 1.33080e+02 -1.83219e+02 -3.50771e+03 6.49517e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86908e+03 3.50599e+02 -6.51849e+03 8.81240e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.99140e+03 4.37713e-07 + + Step Time + 20300 20.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.42603e+01 1.33798e+02 5.27801e+01 4.42889e+01 -6.85348e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64798e+03 6.57508e+01 -1.83219e+02 -3.40635e+03 6.58495e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86767e+03 3.48979e+02 -6.51869e+03 8.77168e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.34602e+03 3.96085e-07 + + Step Time + 20400 20.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.00345e+01 1.70923e+02 3.72407e+01 2.89467e+01 -6.82645e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65070e+03 4.81943e+01 -1.83219e+02 -3.38265e+03 6.59736e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85208e+03 3.33428e+02 -6.51865e+03 8.38080e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.77466e+03 4.23587e-07 + + Step Time + 20500 20.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.56854e+01 1.61251e+02 5.82593e+01 4.56785e+01 -6.94682e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66380e+03 8.63981e+01 -1.83219e+02 -3.43323e+03 6.15823e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85834e+03 3.39957e+02 -6.51838e+03 8.54493e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.10191e+03 4.28452e-07 + + Step Time + 20600 20.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.47913e+01 1.56200e+02 4.50928e+01 3.78378e+01 -6.86660e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65474e+03 1.30597e+02 -1.83219e+02 -3.48402e+03 6.26567e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87167e+03 3.52993e+02 -6.51868e+03 8.87258e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.62287e+03 4.35615e-07 + + Step Time + 20700 20.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.73680e+01 1.69368e+02 4.52302e+01 3.19230e+01 -6.75815e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64110e+03 1.28966e+02 -1.83219e+02 -3.50435e+03 6.02972e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88227e+03 3.63607e+02 -6.51867e+03 9.13937e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.98436e+03 4.20229e-07 + + Step Time + 20800 20.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.63626e+01 1.57190e+02 6.39315e+01 4.28008e+01 -6.93658e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66387e+03 1.20629e+02 -1.83219e+02 -3.46222e+03 6.13448e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85399e+03 3.35262e+02 -6.51872e+03 8.42692e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.17291e+03 4.43489e-07 + + Step Time + 20900 20.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.37797e+01 1.63990e+02 5.55674e+01 3.17430e+01 -6.82716e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64672e+03 1.47819e+02 -1.83219e+02 -3.51078e+03 6.17235e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87292e+03 3.54418e+02 -6.51851e+03 8.90839e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.74101e+03 4.55377e-07 + + Step Time + 21000 21.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.55754e+01 1.50783e+02 5.33521e+01 3.19341e+01 -6.81059e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64916e+03 1.27386e+02 -1.83219e+02 -3.48618e+03 5.93982e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88694e+03 3.68124e+02 -6.51882e+03 9.25291e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.28915e+03 4.20497e-07 + + Step Time + 21100 21.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.88264e+01 1.74757e+02 4.12783e+01 2.97366e+01 -6.81251e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64359e+03 1.37498e+02 -1.83219e+02 -3.48027e+03 6.69731e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.84483e+03 3.26329e+02 -6.51850e+03 8.20238e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.48765e+03 4.39625e-07 + + Step Time + 21200 21.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.70006e+01 1.58468e+02 4.28589e+01 3.02876e+01 -6.77904e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63926e+03 1.20039e+02 -1.83219e+02 -3.49220e+03 6.16657e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89114e+03 3.72358e+02 -6.51878e+03 9.35933e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.75212e+03 4.46135e-07 + + Step Time + 21300 21.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.10989e+01 1.46842e+02 4.87095e+01 3.74683e+01 -6.85132e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65015e+03 6.68791e+01 -1.83219e+02 -3.40993e+03 6.60869e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86306e+03 3.44372e+02 -6.51869e+03 8.65590e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.58520e+03 4.30749e-07 + + Step Time + 21400 21.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.93748e+01 1.54391e+02 5.92685e+01 4.26403e+01 -6.86996e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65377e+03 6.55931e+01 -1.83219e+02 -3.40683e+03 6.17061e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.84771e+03 3.29047e+02 -6.51867e+03 8.27070e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.71510e+03 3.91521e-07 + + Step Time + 21500 21.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.77260e+01 1.73493e+02 5.12868e+01 3.78694e+01 -6.89359e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65794e+03 9.15277e+01 -1.83219e+02 -3.47809e+03 6.16357e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89260e+03 3.73950e+02 -6.51865e+03 9.39934e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.69218e+03 4.48593e-07 + + Step Time + 21600 21.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.46553e+01 1.54101e+02 4.69899e+01 2.99013e+01 -6.80510e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64339e+03 1.01040e+02 -1.83219e+02 -3.45697e+03 6.36054e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88009e+03 3.61356e+02 -6.51874e+03 9.08278e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.88134e+03 4.46814e-07 + + Step Time + 21700 21.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.81661e+01 1.48066e+02 5.40174e+01 3.93017e+01 -6.91854e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66256e+03 9.33242e+01 -1.83219e+02 -3.43839e+03 5.83415e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87987e+03 3.61313e+02 -6.51856e+03 9.08171e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.91186e+03 4.56413e-07 + + Step Time + 21800 21.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.38219e+01 1.63919e+02 5.68617e+01 4.21430e+01 -6.90481e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66324e+03 1.11459e+02 -1.83219e+02 -3.46218e+03 6.08791e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86645e+03 3.47908e+02 -6.51855e+03 8.74476e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.58403e+03 4.49080e-07 + + Step Time + 21900 21.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.60227e+01 1.65162e+02 5.89987e+01 4.46080e+01 -6.86179e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65566e+03 1.54410e+02 -1.83219e+02 -3.51428e+03 6.15686e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85924e+03 3.40752e+02 -6.51849e+03 8.56491e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.56111e+03 4.36617e-07 + + Step Time + 22000 22.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.68435e+01 1.57283e+02 5.71276e+01 3.51732e+01 -6.84520e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64876e+03 1.10469e+02 -1.83219e+02 -3.46893e+03 6.15715e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86929e+03 3.50744e+02 -6.51854e+03 8.81605e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.17284e+03 4.10299e-07 + + Step Time + 22100 22.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.60713e+01 1.56342e+02 5.06723e+01 3.76070e+01 -6.84683e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65505e+03 1.14506e+02 -1.83219e+02 -3.47525e+03 7.02551e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87491e+03 3.56222e+02 -6.51869e+03 8.95374e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.57368e+03 4.79990e-07 + + Step Time + 22200 22.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.60901e+01 1.53878e+02 4.82397e+01 3.47057e+01 -6.83435e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64896e+03 1.39259e+02 -1.83219e+02 -3.49362e+03 6.53401e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87512e+03 3.56164e+02 -6.51896e+03 8.95228e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.46640e+03 4.18380e-07 + + Step Time + 22300 22.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.56266e+01 1.71013e+02 4.85399e+01 4.30420e+01 -6.86438e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65058e+03 1.36506e+02 -1.83219e+02 -3.52581e+03 6.16329e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89011e+03 3.71538e+02 -6.51857e+03 9.33871e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.23133e+03 4.30880e-07 + + Step Time + 22400 22.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.80140e+01 1.66408e+02 4.64290e+01 3.93379e+01 -6.88467e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66479e+03 1.15255e+02 -1.83219e+02 -3.47704e+03 6.05876e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88591e+03 3.67271e+02 -6.51864e+03 9.23145e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.79857e+03 4.03421e-07 + + Step Time + 22500 22.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.91430e+01 1.45389e+02 4.96251e+01 3.70410e+01 -6.85125e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65042e+03 6.67722e+01 -1.83219e+02 -3.39514e+03 6.05070e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85715e+03 3.38586e+02 -6.51857e+03 8.51046e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.61199e+03 3.87721e-07 + + Step Time + 22600 22.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.65881e+01 1.70247e+02 5.22293e+01 4.03692e+01 -6.87958e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65740e+03 1.10320e+02 -1.83219e+02 -3.45264e+03 6.00879e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85030e+03 3.31718e+02 -6.51858e+03 8.33782e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.51063e+03 4.45344e-07 + + Step Time + 22700 22.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.08093e+01 1.57570e+02 5.10453e+01 4.05020e+01 -6.91430e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66646e+03 8.34358e+01 -1.83219e+02 -3.43781e+03 6.11558e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87988e+03 3.61155e+02 -6.51872e+03 9.07774e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.12595e+03 4.43393e-07 + + Step Time + 22800 22.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.35118e+01 1.51037e+02 4.15847e+01 3.12115e+01 -6.75606e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63373e+03 1.02850e+02 -1.83219e+02 -3.44492e+03 6.20098e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86642e+03 3.48044e+02 -6.51837e+03 8.74819e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.25056e+03 4.07056e-07 + + Step Time + 22900 22.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.00438e+01 1.63512e+02 5.03592e+01 3.29273e+01 -6.80810e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64909e+03 1.11038e+02 -1.83219e+02 -3.46176e+03 6.15067e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86148e+03 3.42793e+02 -6.51869e+03 8.61620e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.92499e+03 4.15777e-07 + + Step Time + 23000 23.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.67000e+01 1.65143e+02 4.23888e+01 3.12297e+01 -6.86785e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65631e+03 1.73159e+02 -1.83219e+02 -3.50551e+03 5.99870e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86331e+03 3.44858e+02 -6.51845e+03 8.66812e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.73142e+03 4.08577e-07 + + Step Time + 23100 23.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.97505e+01 1.55323e+02 5.16408e+01 3.83897e+01 -6.89528e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65756e+03 1.54325e+02 -1.83219e+02 -3.50019e+03 6.15864e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86684e+03 3.48200e+02 -6.51864e+03 8.75211e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.60277e+03 4.63752e-07 + + Step Time + 23200 23.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.97645e+01 1.70389e+02 4.81089e+01 3.73442e+01 -6.93230e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66631e+03 1.33109e+02 -1.83219e+02 -3.49319e+03 5.86110e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88233e+03 3.63686e+02 -6.51864e+03 9.14134e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.78434e+03 4.55068e-07 + + Step Time + 23300 23.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.92466e+01 1.63294e+02 4.49282e+01 3.37215e+01 -6.88999e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65778e+03 7.31665e+01 -1.83219e+02 -3.41395e+03 5.81123e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86936e+03 3.50854e+02 -6.51851e+03 8.81880e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.36578e+03 4.04572e-07 + + Step Time + 23400 23.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.40860e+01 1.61671e+02 4.86157e+01 3.75130e+01 -6.81922e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64248e+03 7.25501e+01 -1.83219e+02 -3.43722e+03 5.84458e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87686e+03 3.57994e+02 -6.51887e+03 8.99829e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.77032e+03 4.69898e-07 + + Step Time + 23500 23.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.67200e+01 1.83439e+02 4.94025e+01 3.81978e+01 -6.88784e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65726e+03 1.01883e+02 -1.83219e+02 -3.47372e+03 5.65981e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87484e+03 3.56368e+02 -6.51848e+03 8.95742e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.53637e+03 4.45661e-07 + + Step Time + 23600 23.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.56951e+01 1.59140e+02 4.47951e+01 3.57528e+01 -6.84833e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64945e+03 1.20352e+02 -1.83219e+02 -3.46600e+03 6.16589e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86813e+03 3.49632e+02 -6.51849e+03 8.78810e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.98480e+03 4.66163e-07 + + Step Time + 23700 23.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.68721e+01 1.50934e+02 4.78411e+01 4.20508e+01 -6.87221e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65227e+03 9.44526e+01 -1.83219e+02 -3.43515e+03 6.58211e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85954e+03 3.40754e+02 -6.51878e+03 8.56495e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.62055e+03 4.03386e-07 + + Step Time + 23800 23.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.81364e+01 1.63543e+02 4.25578e+01 3.37862e+01 -6.86936e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65403e+03 1.06650e+02 -1.83219e+02 -3.43918e+03 6.42636e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85437e+03 3.35797e+02 -6.51857e+03 8.44036e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.41434e+03 4.28090e-07 + + Step Time + 23900 23.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.80475e+01 1.43067e+02 5.72372e+01 4.93812e+01 -6.92887e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66195e+03 1.13892e+02 -1.83219e+02 -3.46325e+03 6.50704e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86865e+03 3.50163e+02 -6.51849e+03 8.80145e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.14856e+03 4.27315e-07 + + Step Time + 24000 24.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.67816e+01 1.74873e+02 4.16716e+01 3.21416e+01 -6.81278e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64679e+03 1.01903e+02 -1.83219e+02 -3.47233e+03 6.26816e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87910e+03 3.60416e+02 -6.51868e+03 9.05916e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.48723e+03 4.43123e-07 + + Step Time + 24100 24.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.64714e+01 1.59822e+02 4.41029e+01 3.72763e+01 -6.86982e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65677e+03 7.64138e+01 -1.83219e+02 -3.43455e+03 6.71046e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88022e+03 3.61583e+02 -6.51864e+03 9.08848e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.12502e+03 3.95782e-07 + + Step Time + 24200 24.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.68992e+01 1.56086e+02 5.40076e+01 4.10715e+01 -6.88882e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65686e+03 1.46344e+02 -1.83219e+02 -3.49906e+03 6.61283e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86549e+03 3.46792e+02 -6.51870e+03 8.71672e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.75104e+03 4.54665e-07 + + Step Time + 24300 24.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.93664e+01 1.79376e+02 5.09667e+01 3.50275e+01 -6.87454e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65581e+03 1.40482e+02 -1.83219e+02 -3.53080e+03 6.06976e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89079e+03 3.72280e+02 -6.51851e+03 9.35737e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.90591e+03 3.84856e-07 + + Step Time + 24400 24.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.83191e+01 1.61751e+02 4.57977e+01 3.37045e+01 -6.72285e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63379e+03 1.20450e+02 -1.83219e+02 -3.49267e+03 6.21521e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87422e+03 3.55696e+02 -6.51853e+03 8.94053e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.27888e+03 4.54587e-07 + + Step Time + 24500 24.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.99875e+01 1.64408e+02 4.48870e+01 2.77190e+01 -6.83007e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65008e+03 9.76215e+01 -1.83219e+02 -3.45943e+03 6.07299e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88420e+03 3.65373e+02 -6.51883e+03 9.18375e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.11551e+03 4.32545e-07 + + Step Time + 24600 24.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.67914e+01 1.58430e+02 6.45655e+01 4.67955e+01 -6.87245e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65860e+03 1.37005e+02 -1.83219e+02 -3.52176e+03 6.44057e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88246e+03 3.63886e+02 -6.51857e+03 9.14638e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.86869e+03 4.35501e-07 + + Step Time + 24700 24.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.43832e+01 1.59179e+02 5.33211e+01 4.33487e+01 -6.89424e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65971e+03 1.68967e+02 -1.83219e+02 -3.54216e+03 6.18201e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88097e+03 3.62275e+02 -6.51869e+03 9.10589e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.98673e+03 4.22738e-07 + + Step Time + 24800 24.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.44585e+01 1.80726e+02 5.99812e+01 4.17268e+01 -6.78095e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63858e+03 9.98534e+01 -1.83219e+02 -3.51360e+03 6.08081e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88462e+03 3.66084e+02 -6.51853e+03 9.20162e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.97855e+03 4.24601e-07 + + Step Time + 24900 24.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.97597e+01 1.71596e+02 4.81979e+01 3.90043e+01 -6.93371e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66882e+03 1.21908e+02 -1.83219e+02 -3.47573e+03 5.85396e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86569e+03 3.47263e+02 -6.51843e+03 8.72857e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.12858e+03 4.32839e-07 + + Step Time + 25000 25.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.77277e+01 1.62980e+02 4.40653e+01 3.39785e+01 -6.76255e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63722e+03 1.60318e+02 -1.83219e+02 -3.53063e+03 6.67358e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87203e+03 3.53537e+02 -6.51849e+03 8.88627e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.65122e+03 4.15540e-07 + + Step Time + 25100 25.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.54945e+01 1.60998e+02 5.05314e+01 3.81200e+01 -6.85721e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65161e+03 1.78749e+02 -1.83219e+02 -3.54070e+03 6.59337e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86256e+03 3.43745e+02 -6.51882e+03 8.64014e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.00191e+03 4.15709e-07 + + Step Time + 25200 25.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.91162e+01 1.94285e+02 4.50792e+01 3.37549e+01 -6.74784e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63780e+03 1.92011e+02 -1.83219e+02 -3.58361e+03 6.32779e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86385e+03 3.45420e+02 -6.51843e+03 8.68224e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.53433e+03 4.13686e-07 + + Step Time + 25300 25.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.42978e+01 1.67312e+02 5.53216e+01 4.19322e+01 -6.98399e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67198e+03 1.97718e+02 -1.83219e+02 -3.57820e+03 6.38997e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88990e+03 3.71364e+02 -6.51853e+03 9.33435e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.30460e+03 4.34026e-07 + + Step Time + 25400 25.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.58742e+01 1.57507e+02 5.07057e+01 3.46737e+01 -6.80199e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65017e+03 1.13009e+02 -1.83219e+02 -3.47395e+03 6.89799e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87338e+03 3.54685e+02 -6.51870e+03 8.91511e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.49216e+03 4.63524e-07 + + Step Time + 25500 25.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.64448e+01 1.69397e+02 5.23271e+01 3.87252e+01 -6.85072e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64970e+03 1.30906e+02 -1.83219e+02 -3.50676e+03 6.23119e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87641e+03 3.57718e+02 -6.51869e+03 8.99134e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.89073e+03 4.00773e-07 + + Step Time + 25600 25.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.23548e+01 1.64856e+02 5.62898e+01 4.18265e+01 -6.79878e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64392e+03 1.11816e+02 -1.83219e+02 -3.47533e+03 6.99204e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85220e+03 3.33499e+02 -6.51870e+03 8.38259e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.54469e+03 4.58171e-07 + + Step Time + 25700 25.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.65667e+01 1.64374e+02 4.47531e+01 3.03809e+01 -6.80515e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64445e+03 1.16590e+02 -1.83219e+02 -3.47230e+03 7.22127e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86190e+03 3.43418e+02 -6.51848e+03 8.63190e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.74568e+03 4.65255e-07 + + Step Time + 25800 25.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.41614e+01 1.53659e+02 5.29647e+01 4.16753e+01 -6.88132e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65751e+03 1.36315e+02 -1.83219e+02 -3.47575e+03 6.58939e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85869e+03 3.40145e+02 -6.51855e+03 8.54965e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.39206e+03 3.95586e-07 + + Step Time + 25900 25.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.99225e+01 1.54651e+02 6.09171e+01 4.73187e+01 -6.98564e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67245e+03 1.77817e+02 -1.83219e+02 -3.52305e+03 6.40463e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86103e+03 3.42470e+02 -6.51856e+03 8.60808e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.49325e+03 4.24850e-07 + + Step Time + 26000 26.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.62923e+01 1.79980e+02 3.63134e+01 2.89677e+01 -6.76407e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63668e+03 1.38688e+02 -1.83219e+02 -3.50326e+03 6.29235e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86675e+03 3.48144e+02 -6.51861e+03 8.75070e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.83688e+03 4.35890e-07 + + Step Time + 26100 26.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.79691e+01 1.52658e+02 4.95601e+01 3.63852e+01 -6.93276e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66335e+03 1.53667e+02 -1.83219e+02 -3.52981e+03 6.14772e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90160e+03 3.82890e+02 -6.51871e+03 9.62406e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.73029e+03 4.60350e-07 + + Step Time + 26200 26.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.27145e+01 1.52588e+02 5.45873e+01 4.12376e+01 -6.84394e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64959e+03 1.18029e+02 -1.83219e+02 -3.47470e+03 6.16832e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87352e+03 3.54899e+02 -6.51862e+03 8.92049e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.62984e+03 4.47791e-07 + + Step Time + 26300 26.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.02958e+01 1.54650e+02 4.91755e+01 3.30555e+01 -6.92372e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66337e+03 1.24141e+02 -1.83219e+02 -3.46455e+03 6.28111e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86394e+03 3.45350e+02 -6.51859e+03 8.68047e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.11908e+03 4.09422e-07 + + Step Time + 26400 26.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.70726e+01 1.54947e+02 5.06922e+01 3.73302e+01 -6.84331e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65114e+03 1.38060e+02 -1.83219e+02 -3.50977e+03 6.02010e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89267e+03 3.74176e+02 -6.51850e+03 9.40503e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.64183e+03 4.65376e-07 + + Step Time + 26500 26.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.24227e+01 1.58029e+02 5.61846e+01 3.91542e+01 -6.96680e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66639e+03 1.02787e+02 -1.83219e+02 -3.46269e+03 6.60610e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86463e+03 3.45844e+02 -6.51878e+03 8.69288e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.71200e+03 4.23254e-07 + + Step Time + 26600 26.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.21863e+01 1.52702e+02 5.94951e+01 4.12227e+01 -6.78567e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64405e+03 1.47055e+02 -1.83219e+02 -3.50951e+03 6.49279e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86598e+03 3.47589e+02 -6.51839e+03 8.73674e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.17132e+03 4.13311e-07 + + Step Time + 26700 26.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.07182e+01 1.71951e+02 4.35167e+01 3.85246e+01 -6.92030e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65909e+03 1.57729e+02 -1.83219e+02 -3.53870e+03 6.19378e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88356e+03 3.64953e+02 -6.51860e+03 9.17320e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.43707e+03 4.37036e-07 + + Step Time + 26800 26.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.49238e+00 1.65976e+02 4.80616e+01 3.69155e+01 -6.73690e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63477e+03 1.34031e+02 -1.83219e+02 -3.51634e+03 6.53285e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88126e+03 3.62790e+02 -6.51847e+03 9.11883e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.50196e+03 4.24402e-07 + + Step Time + 26900 26.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.88933e+01 1.47169e+02 4.49676e+01 3.53140e+01 -6.95989e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66742e+03 1.06072e+02 -1.83219e+02 -3.41757e+03 6.13486e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85140e+03 3.32735e+02 -6.51867e+03 8.36339e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.01385e+03 4.55207e-07 + + Step Time + 27000 27.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.26717e+01 1.72026e+02 3.83939e+01 3.10477e+01 -6.69673e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.62595e+03 1.38753e+02 -1.83219e+02 -3.53496e+03 6.46850e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89325e+03 3.74800e+02 -6.51845e+03 9.42070e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.42985e+03 4.28271e-07 + + Step Time + 27100 27.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.77799e+01 1.84090e+02 3.70588e+01 3.14688e+01 -6.90437e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65790e+03 1.44777e+02 -1.83219e+02 -3.51336e+03 6.67349e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86948e+03 3.50916e+02 -6.51856e+03 8.82038e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.43817e+03 4.51928e-07 + + Step Time + 27200 27.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.49525e+01 1.80543e+02 6.00663e+01 4.40330e+01 -6.87842e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65957e+03 1.70890e+02 -1.83219e+02 -3.54656e+03 6.43301e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86141e+03 3.43022e+02 -6.51839e+03 8.62197e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.27938e+03 4.27200e-07 + + Step Time + 27300 27.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.22992e+01 1.67263e+02 3.72875e+01 2.64965e+01 -6.77378e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64064e+03 1.09382e+02 -1.83219e+02 -3.47839e+03 6.47085e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88158e+03 3.63063e+02 -6.51852e+03 9.12569e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.53526e+03 4.84652e-07 + + Step Time + 27400 27.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.52850e+01 1.57695e+02 5.40211e+01 4.17452e+01 -6.86001e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65001e+03 1.05018e+02 -1.83219e+02 -3.48737e+03 6.14074e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89229e+03 3.73492e+02 -6.51880e+03 9.38783e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.63087e+03 4.66011e-07 + + Step Time + 27500 27.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.84772e+01 1.67581e+02 5.20510e+01 3.63565e+01 -6.86353e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65755e+03 9.54644e+01 -1.83219e+02 -3.47477e+03 5.86364e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89384e+03 3.75345e+02 -6.51849e+03 9.43441e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.77528e+03 4.18076e-07 + + Step Time + 27600 27.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.01154e+01 1.85901e+02 4.33670e+01 3.46293e+01 -6.90157e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65781e+03 1.57404e+02 -1.83219e+02 -3.51164e+03 6.44824e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85367e+03 3.35241e+02 -6.51843e+03 8.42637e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.36981e+03 4.05094e-07 + + Step Time + 27700 27.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.68154e+01 1.80592e+02 5.15530e+01 4.58989e+01 -6.87029e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65549e+03 1.64495e+02 -1.83219e+02 -3.56879e+03 6.05487e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89446e+03 3.75933e+02 -6.51853e+03 9.44920e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.71752e+03 4.10144e-07 + + Step Time + 27800 27.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.07544e+01 1.49305e+02 5.35702e+01 4.59089e+01 -6.94878e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67094e+03 1.67036e+02 -1.83219e+02 -3.52797e+03 6.54958e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88700e+03 3.68572e+02 -6.51843e+03 9.26416e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.22121e+03 4.45613e-07 + + Step Time + 27900 27.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.55567e+01 1.73876e+02 4.60345e+01 3.78410e+01 -6.79188e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64043e+03 9.53067e+01 -1.83219e+02 -3.48928e+03 6.73464e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88376e+03 3.64901e+02 -6.51886e+03 9.17188e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.97173e+03 4.27035e-07 + + Step Time + 28000 28.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.87034e+01 1.84618e+02 3.95091e+01 3.01855e+01 -6.83959e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65279e+03 1.18466e+02 -1.83219e+02 -3.47826e+03 6.37054e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86592e+03 3.47656e+02 -6.51826e+03 8.73844e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.16252e+03 4.34221e-07 + + Step Time + 28100 28.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.17036e+01 1.59443e+02 4.01828e+01 3.50329e+01 -6.79722e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64474e+03 1.55930e+02 -1.83219e+02 -3.51201e+03 5.96946e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87478e+03 3.56328e+02 -6.51845e+03 8.95640e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.15710e+03 4.38067e-07 + + Step Time + 28200 28.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.73713e+01 1.79187e+02 5.40618e+01 3.89749e+01 -6.87260e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65577e+03 1.38609e+02 -1.83219e+02 -3.52161e+03 5.86402e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88062e+03 3.62229e+02 -6.51839e+03 9.10473e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.95021e+03 4.54866e-07 + + Step Time + 28300 28.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.12436e+01 1.79072e+02 4.27870e+01 3.07232e+01 -6.79143e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64309e+03 1.66679e+02 -1.83219e+02 -3.54097e+03 6.62427e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86732e+03 3.48780e+02 -6.51854e+03 8.76668e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.31403e+03 4.59538e-07 + + Step Time + 28400 28.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.86877e+01 1.51808e+02 5.95076e+01 4.22420e+01 -6.93277e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66344e+03 1.72187e+02 -1.83219e+02 -3.53059e+03 6.06179e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87913e+03 3.60713e+02 -6.51842e+03 9.06662e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.47700e+03 4.74778e-07 + + Step Time + 28500 28.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.15542e+01 1.64611e+02 6.14343e+01 4.29106e+01 -6.91952e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66320e+03 1.55582e+02 -1.83219e+02 -3.54220e+03 6.16501e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88779e+03 3.69375e+02 -6.51842e+03 9.28435e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.40237e+03 4.54153e-07 + + Step Time + 28600 28.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.72027e+01 1.77904e+02 4.55921e+01 3.34084e+01 -6.90247e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66146e+03 1.26220e+02 -1.83219e+02 -3.48483e+03 6.16604e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87442e+03 3.55943e+02 -6.51847e+03 8.94672e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.09805e+03 4.52318e-07 + + Step Time + 28700 28.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.90146e+01 1.74412e+02 4.31215e+01 3.53712e+01 -6.82385e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64407e+03 1.65667e+02 -1.83219e+02 -3.52904e+03 6.72979e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85827e+03 3.39879e+02 -6.51839e+03 8.54295e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.17368e+03 4.26308e-07 + + Step Time + 28800 28.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.93068e+01 1.91923e+02 3.49316e+01 2.88471e+01 -6.82991e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64802e+03 1.98903e+02 -1.83219e+02 -3.59134e+03 6.13174e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89418e+03 3.75424e+02 -6.51875e+03 9.43640e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.24169e+03 4.38341e-07 + + Step Time + 28900 28.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.71492e+01 1.60776e+02 4.77927e+01 3.12598e+01 -6.80571e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64421e+03 1.92518e+02 -1.83219e+02 -3.55460e+03 6.29148e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87642e+03 3.57934e+02 -6.51849e+03 8.99678e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.97268e+03 4.19289e-07 + + Step Time + 29000 29.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.52452e+01 1.81149e+02 4.18881e+01 3.05084e+01 -6.82981e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64362e+03 1.66772e+02 -1.83219e+02 -3.53934e+03 6.23694e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87508e+03 3.56706e+02 -6.51837e+03 8.96591e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.58970e+03 4.28847e-07 + + Step Time + 29100 29.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.58708e+01 1.60031e+02 5.30531e+01 3.94640e+01 -6.84675e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65192e+03 1.43080e+02 -1.83219e+02 -3.51029e+03 6.49743e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87581e+03 3.57080e+02 -6.51873e+03 8.97531e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.20533e+03 4.12065e-07 + + Step Time + 29200 29.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.91452e+01 1.90102e+02 4.26662e+01 3.53583e+01 -6.83429e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65002e+03 1.02249e+02 -1.83219e+02 -3.47972e+03 5.85471e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87173e+03 3.53566e+02 -6.51817e+03 8.88698e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.41095e+03 4.53345e-07 + + Step Time + 29300 29.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.49174e+01 1.83136e+02 4.63301e+01 2.99176e+01 -6.78272e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63848e+03 1.33895e+02 -1.83219e+02 -3.51190e+03 6.33218e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86887e+03 3.50417e+02 -6.51845e+03 8.80782e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.22422e+03 4.71993e-07 + + Step Time + 29400 29.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.51641e+01 1.63477e+02 5.98370e+01 3.85178e+01 -6.91865e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66747e+03 1.24661e+02 -1.83219e+02 -3.48929e+03 5.67671e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87847e+03 3.59988e+02 -6.51849e+03 9.04839e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.43518e+03 3.91539e-07 + + Step Time + 29500 29.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.76758e+01 1.85119e+02 4.80100e+01 3.67187e+01 -6.77402e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64304e+03 1.84437e+02 -1.83219e+02 -3.57761e+03 5.80452e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88064e+03 3.62328e+02 -6.51831e+03 9.10723e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.36862e+03 4.18464e-07 + + Step Time + 29600 29.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.62102e+01 1.79809e+02 5.03432e+01 3.78344e+01 -6.94524e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66810e+03 1.94029e+02 -1.83219e+02 -3.56050e+03 6.07806e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86975e+03 3.51235e+02 -6.51852e+03 8.82839e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.67548e+03 4.55919e-07 + + Step Time + 29700 29.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.98702e+01 1.85559e+02 4.44384e+01 3.54680e+01 -6.77077e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64368e+03 1.73581e+02 -1.83219e+02 -3.55861e+03 6.45526e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86881e+03 3.50462e+02 -6.51835e+03 8.80897e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.76908e+03 3.98728e-07 + + Step Time + 29800 29.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.57205e+01 1.66548e+02 5.16015e+01 3.71954e+01 -6.90627e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65674e+03 1.46835e+02 -1.83219e+02 -3.51690e+03 6.22352e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88362e+03 3.65114e+02 -6.51851e+03 9.17724e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.93761e+03 4.34740e-07 + + Step Time + 29900 29.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.60392e+01 1.60059e+02 5.27874e+01 4.07551e+01 -6.85093e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65341e+03 1.30726e+02 -1.83219e+02 -3.50297e+03 5.92380e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88684e+03 3.68158e+02 -6.51869e+03 9.25377e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.22153e+03 4.16573e-07 + + Step Time + 30000 30.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.53461e+01 2.03160e+02 4.14315e+01 3.05897e+01 -6.84039e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64780e+03 1.37639e+02 -1.83219e+02 -3.51851e+03 6.22868e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86592e+03 3.47777e+02 -6.51814e+03 8.74148e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.65602e+03 4.65482e-07 + + Step Time + 30100 30.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.60895e+01 1.72499e+02 5.72770e+01 4.39361e+01 -6.87801e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65499e+03 1.62093e+02 -1.83219e+02 -3.56268e+03 6.04157e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89546e+03 3.76668e+02 -6.51879e+03 9.46766e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.03933e+03 4.37778e-07 + + Step Time + 30200 30.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.08008e+01 1.76410e+02 4.71505e+01 3.37260e+01 -6.82775e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64980e+03 1.80437e+02 -1.83219e+02 -3.55572e+03 5.87274e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87832e+03 3.60169e+02 -6.51815e+03 9.05294e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.56830e+03 4.33278e-07 + + Step Time + 30300 30.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.26277e+01 1.78425e+02 5.27065e+01 3.41312e+01 -6.80666e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64502e+03 1.19008e+02 -1.83219e+02 -3.50644e+03 6.20483e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88253e+03 3.63883e+02 -6.51865e+03 9.14630e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.65623e+03 4.40634e-07 + + Step Time + 30400 30.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.95297e+01 1.89467e+02 5.65054e+01 3.68458e+01 -6.89131e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65750e+03 1.26709e+02 -1.83219e+02 -3.53358e+03 6.36222e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88851e+03 3.70048e+02 -6.51846e+03 9.30125e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.57651e+03 4.24999e-07 + + Step Time + 30500 30.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.72961e+01 1.56435e+02 4.58043e+01 3.41579e+01 -6.79539e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63991e+03 1.79880e+02 -1.83219e+02 -3.54699e+03 6.01732e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88317e+03 3.64432e+02 -6.51874e+03 9.16009e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.87388e+03 4.80387e-07 + + Step Time + 30600 30.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.26978e+01 1.93456e+02 4.66616e+01 3.71083e+01 -6.85318e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65512e+03 1.56941e+02 -1.83219e+02 -3.53367e+03 6.05723e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86142e+03 3.43267e+02 -6.51815e+03 8.62811e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.62774e+03 4.63554e-07 + + Step Time + 30700 30.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.07492e+01 1.85386e+02 4.38177e+01 3.51906e+01 -6.82414e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64441e+03 1.56761e+02 -1.83219e+02 -3.53392e+03 6.44432e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86203e+03 3.43614e+02 -6.51842e+03 8.63684e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.77678e+03 4.23720e-07 + + Step Time + 30800 30.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.68186e+01 1.66446e+02 4.27803e+01 3.13977e+01 -6.86150e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65100e+03 1.54648e+02 -1.83219e+02 -3.52971e+03 6.47730e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89392e+03 3.75125e+02 -6.51879e+03 9.42888e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.76396e+03 4.35339e-07 + + Step Time + 30900 30.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.76048e+01 1.64686e+02 5.16012e+01 4.27066e+01 -6.88631e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66365e+03 1.48194e+02 -1.83219e+02 -3.51274e+03 6.07334e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88097e+03 3.62536e+02 -6.51844e+03 9.11245e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.99281e+03 4.18397e-07 + + Step Time + 31000 31.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.50646e+01 1.87201e+02 4.72346e+01 3.95049e+01 -6.82790e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64491e+03 1.13874e+02 -1.83219e+02 -3.49069e+03 5.65922e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86617e+03 3.47792e+02 -6.51838e+03 8.74185e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.67933e+03 4.33912e-07 + + Step Time + 31100 31.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.88195e+01 1.80129e+02 5.10240e+01 3.84281e+01 -6.85623e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65787e+03 1.54581e+02 -1.83219e+02 -3.51997e+03 5.88916e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86604e+03 3.47559e+02 -6.51848e+03 8.73600e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.66721e+03 4.45044e-07 + + Step Time + 31200 31.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.98524e+01 1.65297e+02 4.15348e+01 3.48118e+01 -6.87305e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65580e+03 1.34688e+02 -1.83219e+02 -3.52749e+03 6.28208e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.91438e+03 3.95726e+02 -6.51865e+03 9.94668e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.67907e+03 4.59231e-07 + + Step Time + 31300 31.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.94475e+01 1.89836e+02 4.00153e+01 3.28011e+01 -6.77609e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63367e+03 1.80305e+02 -1.83219e+02 -3.57370e+03 6.00020e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87496e+03 3.56650e+02 -6.51831e+03 8.96450e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.01819e+03 4.18952e-07 + + Step Time + 31400 31.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.27492e+01 1.89414e+02 5.38053e+01 4.03566e+01 -6.88116e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66285e+03 1.75858e+02 -1.83219e+02 -3.56202e+03 6.14642e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87133e+03 3.53012e+02 -6.51831e+03 8.87306e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.10855e+03 4.49990e-07 + + Step Time + 31500 31.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.37180e+01 1.67190e+02 4.89711e+01 3.56456e+01 -6.87533e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65543e+03 1.49030e+02 -1.83219e+02 -3.51935e+03 6.33888e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87693e+03 3.58324e+02 -6.51861e+03 9.00657e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.73665e+03 4.61711e-07 + + Step Time + 31600 31.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.01373e+01 1.81577e+02 4.07962e+01 3.12334e+01 -6.80604e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64072e+03 1.40106e+02 -1.83219e+02 -3.52384e+03 6.18295e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87891e+03 3.60529e+02 -6.51838e+03 9.06200e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.05392e+03 4.40010e-07 + + Step Time + 31700 31.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.01095e+01 1.83242e+02 4.39171e+01 3.77308e+01 -6.81167e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65014e+03 1.21864e+02 -1.83219e+02 -3.50780e+03 6.22149e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87889e+03 3.60432e+02 -6.51846e+03 9.05957e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.31300e+03 4.42486e-07 + + Step Time + 31800 31.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.04265e+01 1.58573e+02 5.31936e+01 3.84158e+01 -6.93641e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66162e+03 1.31449e+02 -1.83219e+02 -3.51198e+03 6.38155e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89789e+03 3.79024e+02 -6.51886e+03 9.52689e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.82353e+03 4.29405e-07 + + Step Time + 31900 31.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.93361e+01 1.88881e+02 4.46367e+01 3.64026e+01 -6.78045e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63905e+03 1.30006e+02 -1.83219e+02 -3.54491e+03 5.98959e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89480e+03 3.76780e+02 -6.51802e+03 9.47047e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.59258e+03 5.02322e-07 + + Step Time + 32000 32.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.52671e+01 2.05722e+02 4.25638e+01 3.32152e+01 -6.86156e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66191e+03 1.15041e+02 -1.83219e+02 -3.51136e+03 6.60923e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87544e+03 3.56718e+02 -6.51873e+03 8.96621e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.51223e+03 3.96138e-07 + + Step Time + 32100 32.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.98272e+01 1.71483e+02 5.15897e+01 4.00274e+01 -6.84203e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64680e+03 1.60636e+02 -1.83219e+02 -3.55741e+03 5.80053e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89270e+03 3.74232e+02 -6.51847e+03 9.40642e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.26884e+03 3.77664e-07 + + Step Time + 32200 32.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.43220e+01 1.78831e+02 4.47010e+01 3.36706e+01 -6.81681e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64857e+03 1.50883e+02 -1.83219e+02 -3.51267e+03 6.50114e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85386e+03 3.35698e+02 -6.51816e+03 8.43787e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.54702e+03 4.22220e-07 + + Step Time + 32300 32.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.90030e+01 1.88640e+02 5.15356e+01 3.41929e+01 -6.79582e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64339e+03 1.81576e+02 -1.83219e+02 -3.57982e+03 5.73928e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88088e+03 3.62170e+02 -6.51871e+03 9.10325e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.86677e+03 4.18885e-07 + + Step Time + 32400 32.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.88029e+01 1.73241e+02 5.85901e+01 3.94078e+01 -6.92951e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66214e+03 1.39841e+02 -1.83219e+02 -3.51619e+03 5.80660e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87053e+03 3.52301e+02 -6.51822e+03 8.85518e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.33697e+03 4.14010e-07 + + Step Time + 32500 32.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.92365e+01 1.69315e+02 5.29686e+01 4.10553e+01 -6.83116e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65198e+03 1.40456e+02 -1.83219e+02 -3.50374e+03 5.89223e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85382e+03 3.35623e+02 -6.51819e+03 8.43598e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.08167e+03 4.22337e-07 + + Step Time + 32600 32.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.83302e+01 1.82148e+02 4.08450e+01 3.04586e+01 -6.81255e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65059e+03 9.95293e+01 -1.83219e+02 -3.47639e+03 5.83002e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87740e+03 3.58881e+02 -6.51852e+03 9.02058e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.13004e+03 4.29782e-07 + + Step Time + 32700 32.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.90697e+01 1.82984e+02 4.22267e+01 3.32156e+01 -6.79450e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63992e+03 2.03162e+02 -1.83219e+02 -3.59082e+03 6.23263e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86777e+03 3.49807e+02 -6.51797e+03 8.79251e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.21860e+03 4.37745e-07 + + Step Time + 32800 32.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.09889e+01 1.77387e+02 5.02436e+01 4.45630e+01 -7.00010e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67562e+03 1.54079e+02 -1.83219e+02 -3.52068e+03 6.04901e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86876e+03 3.50226e+02 -6.51854e+03 8.80304e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.93762e+03 4.35258e-07 + + Step Time + 32900 32.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.34055e+01 1.86738e+02 4.84731e+01 3.27439e+01 -6.79083e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64081e+03 1.55800e+02 -1.83219e+02 -3.53403e+03 6.16142e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85608e+03 3.38059e+02 -6.51802e+03 8.49722e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.53882e+03 4.32578e-07 + + Step Time + 33000 33.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.68236e+01 1.75261e+02 4.59387e+01 3.59256e+01 -6.92736e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65808e+03 1.33205e+02 -1.83219e+02 -3.50101e+03 6.53272e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86676e+03 3.48115e+02 -6.51864e+03 8.74997e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.65562e+03 4.24236e-07 + + Step Time + 33100 33.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.03942e+01 1.70575e+02 4.51646e+01 3.68218e+01 -6.81371e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64771e+03 1.77605e+02 -1.83219e+02 -3.55837e+03 6.27730e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88278e+03 3.64673e+02 -6.51810e+03 9.16617e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.40807e+03 4.29750e-07 + + Step Time + 33200 33.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.56213e+01 1.88316e+02 3.81043e+01 3.16681e+01 -6.96028e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66391e+03 1.26806e+02 -1.83219e+02 -3.51125e+03 6.04983e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88433e+03 3.65888e+02 -6.51844e+03 9.19670e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.58987e+03 4.42900e-07 + + Step Time + 33300 33.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.37898e+01 1.79990e+02 4.90441e+01 4.15213e+01 -6.74276e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63517e+03 1.30636e+02 -1.83219e+02 -3.53400e+03 6.10536e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88309e+03 3.64734e+02 -6.51836e+03 9.16768e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.34605e+03 3.92994e-07 + + Step Time + 33400 33.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.67479e+01 1.67427e+02 5.18746e+01 3.72025e+01 -7.02306e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67839e+03 1.28503e+02 -1.83219e+02 -3.48577e+03 5.95015e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88314e+03 3.64701e+02 -6.51844e+03 9.16686e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.18465e+03 4.18868e-07 + + Step Time + 33500 33.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.62811e+01 1.93139e+02 3.68863e+01 2.63208e+01 -6.69987e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.62736e+03 1.35918e+02 -1.83219e+02 -3.53040e+03 6.24539e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87667e+03 3.58324e+02 -6.51835e+03 9.00658e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.85846e+03 4.32936e-07 + + Step Time + 33600 33.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.00975e+01 1.82441e+02 4.44630e+01 3.55608e+01 -6.95538e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66739e+03 1.30591e+02 -1.83219e+02 -3.51445e+03 6.23848e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88648e+03 3.67965e+02 -6.51852e+03 9.24890e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.55499e+03 4.01617e-07 + + Step Time + 33700 33.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.70050e+01 1.62505e+02 4.53848e+01 3.71343e+01 -6.78882e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64268e+03 1.60703e+02 -1.83219e+02 -3.53778e+03 6.08503e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88688e+03 3.68366e+02 -6.51852e+03 9.25899e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.52281e+03 4.18060e-07 + + Step Time + 33800 33.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.45977e+01 1.87940e+02 4.60889e+01 3.55024e+01 -6.84972e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65672e+03 9.22114e+01 -1.83219e+02 -3.49025e+03 6.54639e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88524e+03 3.66998e+02 -6.51824e+03 9.22461e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.68538e+03 4.72918e-07 + + Step Time + 33900 33.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.18536e+01 1.77302e+02 4.62750e+01 3.64466e+01 -6.77667e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64158e+03 8.72069e+01 -1.83219e+02 -3.46828e+03 7.20816e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85869e+03 3.40369e+02 -6.51833e+03 8.55527e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.42492e+03 4.54106e-07 + + Step Time + 34000 34.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.36358e+01 1.69311e+02 5.33582e+01 4.22100e+01 -6.92525e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66361e+03 1.21480e+02 -1.83219e+02 -3.49063e+03 6.56526e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86874e+03 3.50512e+02 -6.51823e+03 8.81022e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.82422e+03 4.32317e-07 + + Step Time + 34100 34.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.78333e+01 1.65100e+02 5.40156e+01 4.40951e+01 -6.84939e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65464e+03 1.50136e+02 -1.83219e+02 -3.53570e+03 6.04894e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88873e+03 3.69970e+02 -6.51876e+03 9.29930e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.73575e+03 4.32594e-07 + + Step Time + 34200 34.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.52036e+01 1.90097e+02 4.45662e+01 3.06731e+01 -6.86259e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65175e+03 1.41807e+02 -1.83219e+02 -3.51213e+03 6.32316e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86839e+03 3.49814e+02 -6.51857e+03 8.79267e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.10826e+03 3.97488e-07 + + Step Time + 34300 34.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.79181e+01 1.86161e+02 5.17245e+01 3.90095e+01 -6.85615e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65341e+03 1.41708e+02 -1.83219e+02 -3.51954e+03 6.65972e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85991e+03 3.41363e+02 -6.51855e+03 8.58027e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.59134e+03 4.02388e-07 + + Step Time + 34400 34.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.06434e+01 1.71300e+02 4.51841e+01 3.58743e+01 -6.87983e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65739e+03 1.63132e+02 -1.83219e+02 -3.53238e+03 6.46136e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87912e+03 3.60744e+02 -6.51838e+03 9.06740e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.79308e+03 4.46419e-07 + + Step Time + 34500 34.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.26124e+01 1.85889e+02 4.73957e+01 4.20091e+01 -6.86299e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65366e+03 2.31504e+02 -1.83219e+02 -3.61644e+03 5.93088e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87146e+03 3.53005e+02 -6.51846e+03 8.87288e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.38509e+03 4.04311e-07 + + Step Time + 34600 34.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.39335e+01 1.69604e+02 4.52657e+01 3.50068e+01 -6.80811e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64421e+03 1.33125e+02 -1.83219e+02 -3.50070e+03 6.33293e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86467e+03 3.46189e+02 -6.51848e+03 8.70155e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.73582e+03 4.36035e-07 + + Step Time + 34700 34.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.32517e+01 1.71146e+02 4.81414e+01 3.83971e+01 -6.89691e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65655e+03 1.22266e+02 -1.83219e+02 -3.51262e+03 6.00298e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89605e+03 3.77575e+02 -6.51847e+03 9.49047e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.87747e+03 4.63661e-07 + + Step Time + 34800 34.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.31978e+01 1.71819e+02 4.86384e+01 3.93169e+01 -6.78945e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64238e+03 1.37315e+02 -1.83219e+02 -3.53278e+03 6.63619e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87852e+03 3.60064e+02 -6.51846e+03 9.05030e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.06322e+03 4.53982e-07 + + Step Time + 34900 34.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.71630e+01 1.83908e+02 4.85143e+01 3.57666e+01 -6.86492e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65257e+03 1.06531e+02 -1.83219e+02 -3.50965e+03 6.83234e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88209e+03 3.63438e+02 -6.51866e+03 9.13512e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.22765e+03 4.13686e-07 + + Step Time + 35000 35.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.73903e+01 1.74824e+02 4.47103e+01 3.25913e+01 -6.83069e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64951e+03 1.38289e+02 -1.83219e+02 -3.53649e+03 6.13115e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90693e+03 3.88414e+02 -6.51852e+03 9.76291e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.20509e+03 4.10591e-07 + + Step Time + 35100 35.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.98118e+01 1.76717e+02 4.83850e+01 3.85316e+01 -6.82993e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64629e+03 1.48385e+02 -1.83219e+02 -3.55732e+03 6.91314e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89270e+03 3.74121e+02 -6.51858e+03 9.40363e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.55784e+03 4.29848e-07 + + Step Time + 35200 35.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.16920e+01 1.79648e+02 4.65902e+01 3.62409e+01 -6.87547e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65442e+03 1.35456e+02 -1.83219e+02 -3.52052e+03 6.50851e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88033e+03 3.61839e+02 -6.51849e+03 9.09493e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.30408e+03 4.43933e-07 + + Step Time + 35300 35.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.05978e+01 1.46297e+02 5.18260e+01 4.40850e+01 -6.90521e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66366e+03 1.43638e+02 -1.83219e+02 -3.49755e+03 6.71322e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87776e+03 3.59106e+02 -6.51865e+03 9.02624e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.91065e+03 4.31877e-07 + + Step Time + 35400 35.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.44567e+01 1.96771e+02 4.35758e+01 3.56372e+01 -6.87263e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65182e+03 1.41564e+02 -1.83219e+02 -3.54956e+03 6.46117e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88485e+03 3.66425e+02 -6.51842e+03 9.21019e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.31084e+03 3.91557e-07 + + Step Time + 35500 35.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.12206e+01 1.43639e+02 5.86852e+01 4.20556e+01 -6.88219e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65565e+03 1.55766e+02 -1.83219e+02 -3.51999e+03 6.36109e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88076e+03 3.62048e+02 -6.51871e+03 9.10019e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.16623e+03 4.55161e-07 + + Step Time + 35600 35.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.22116e+01 1.68956e+02 5.43438e+01 4.08439e+01 -6.83119e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64781e+03 1.53789e+02 -1.83219e+02 -3.54055e+03 6.59855e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87229e+03 3.53828e+02 -6.51846e+03 8.89358e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.53242e+03 4.07402e-07 + + Step Time + 35700 35.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.10981e+01 2.00153e+02 4.38714e+01 3.14677e+01 -6.85374e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65065e+03 1.43674e+02 -1.83219e+02 -3.55347e+03 6.48315e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88909e+03 3.70496e+02 -6.51859e+03 9.31252e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.01983e+03 4.15455e-07 + + Step Time + 35800 35.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.26799e+01 1.48786e+02 5.43069e+01 3.98502e+01 -6.85539e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65040e+03 1.20378e+02 -1.83219e+02 -3.47992e+03 6.31540e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88124e+03 3.62562e+02 -6.51868e+03 9.11309e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.56158e+03 4.14572e-07 + + Step Time + 35900 35.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.23336e+01 1.86290e+02 4.82504e+01 3.70829e+01 -6.90874e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65603e+03 1.10896e+02 -1.83219e+02 -3.50069e+03 5.86556e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88333e+03 3.64508e+02 -6.51883e+03 9.16202e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.61550e+03 4.17503e-07 + + Step Time + 36000 36.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.38616e+01 1.85833e+02 4.63345e+01 3.29318e+01 -6.72480e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63425e+03 1.46764e+02 -1.83219e+02 -3.54091e+03 6.18459e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87753e+03 3.59405e+02 -6.51813e+03 9.03375e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.92773e+03 4.59691e-07 + + Step Time + 36100 36.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.63021e+01 1.56686e+02 4.74425e+01 3.76564e+01 -6.93289e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66017e+03 2.10216e+02 -1.83219e+02 -3.56678e+03 6.24540e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87634e+03 3.57599e+02 -6.51874e+03 8.98836e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -6.28623e+02 4.81866e-07 + + Step Time + 36200 36.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.30061e+01 1.88844e+02 4.12286e+01 3.31323e+01 -6.74013e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63470e+03 2.16156e+02 -1.83219e+02 -3.62203e+03 6.50938e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88922e+03 3.70538e+02 -6.51869e+03 9.31358e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.04940e+03 4.53998e-07 + + Step Time + 36300 36.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.90223e+01 1.61354e+02 4.58392e+01 3.12218e+01 -6.89237e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65619e+03 1.86738e+02 -1.83219e+02 -3.55316e+03 6.55557e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87973e+03 3.61137e+02 -6.51860e+03 9.07729e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -7.78109e+02 4.35388e-07 + + Step Time + 36400 36.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.26376e+01 1.61316e+02 4.50269e+01 3.10265e+01 -6.74684e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63239e+03 1.29344e+02 -1.83219e+02 -3.52040e+03 6.27849e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90061e+03 3.81845e+02 -6.51877e+03 9.59779e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.29077e+03 4.06554e-07 + + Step Time + 36500 36.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.84304e+01 1.95946e+02 3.42959e+01 2.38286e+01 -6.83691e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64878e+03 1.24379e+02 -1.83219e+02 -3.50613e+03 6.61035e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87198e+03 3.53581e+02 -6.51840e+03 8.88735e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.92569e+03 4.51897e-07 + + Step Time + 36600 36.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.11377e+01 1.82139e+02 4.13525e+01 2.75357e+01 -6.62932e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.61712e+03 1.33093e+02 -1.83219e+02 -3.53244e+03 6.58764e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87827e+03 3.59932e+02 -6.51833e+03 9.04700e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.67348e+03 3.80250e-07 + + Step Time + 36700 36.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.58555e+01 1.72539e+02 4.55887e+01 3.54576e+01 -6.89686e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65810e+03 1.73931e+02 -1.83219e+02 -3.53740e+03 6.14863e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87076e+03 3.52046e+02 -6.51871e+03 8.84878e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.22225e+03 4.54587e-07 + + Step Time + 36800 36.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.13192e+01 1.90411e+02 4.78331e+01 3.83960e+01 -6.81652e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65249e+03 1.82603e+02 -1.83219e+02 -3.56333e+03 6.23521e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87293e+03 3.54435e+02 -6.51850e+03 8.90884e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.35259e+03 4.26159e-07 + + Step Time + 36900 36.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.96896e+01 1.91438e+02 4.01278e+01 2.87798e+01 -6.77384e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63723e+03 1.48975e+02 -1.83219e+02 -3.54207e+03 6.10196e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87926e+03 3.60630e+02 -6.51863e+03 9.06455e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.63797e+03 4.77354e-07 + + Step Time + 37000 37.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.00424e+01 1.56885e+02 4.95504e+01 3.73727e+01 -6.90048e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66298e+03 1.59052e+02 -1.83219e+02 -3.52525e+03 6.33164e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89213e+03 3.73190e+02 -6.51894e+03 9.38025e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.41852e+03 4.00597e-07 + + Step Time + 37100 37.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.70916e+01 1.86386e+02 5.05086e+01 3.89111e+01 -6.79291e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64392e+03 1.39821e+02 -1.83219e+02 -3.54005e+03 5.88084e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88245e+03 3.64227e+02 -6.51823e+03 9.15495e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.49860e+03 4.32855e-07 + + Step Time + 37200 37.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.89061e+01 1.56648e+02 4.85642e+01 4.15485e+01 -6.91925e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65978e+03 1.28092e+02 -1.83219e+02 -3.50308e+03 5.91989e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90004e+03 3.81146e+02 -6.51889e+03 9.58022e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.99311e+03 4.43393e-07 + + Step Time + 37300 37.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.32897e+01 1.77083e+02 3.98013e+01 3.16404e+01 -6.74819e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63565e+03 1.22207e+02 -1.83219e+02 -3.50281e+03 6.22930e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88211e+03 3.63487e+02 -6.51862e+03 9.13636e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.33776e+03 4.07281e-07 + + Step Time + 37400 37.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.11896e+01 1.78126e+02 5.55137e+01 3.76387e+01 -6.82862e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64434e+03 1.49953e+02 -1.83219e+02 -3.53837e+03 6.47184e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86561e+03 3.47072e+02 -6.51854e+03 8.72376e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.26436e+03 4.63174e-07 + + Step Time + 37500 37.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.79890e+01 1.65174e+02 4.75893e+01 2.98473e+01 -6.79419e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64291e+03 1.20928e+02 -1.83219e+02 -3.49902e+03 6.00979e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89032e+03 3.71775e+02 -6.51855e+03 9.34467e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.78861e+03 4.04607e-07 + + Step Time + 37600 37.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.60037e+01 1.82503e+02 4.81205e+01 3.54129e+01 -6.89697e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65959e+03 1.90890e+02 -1.83219e+02 -3.57384e+03 5.89115e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89171e+03 3.73123e+02 -6.51859e+03 9.37855e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.21574e+03 4.25778e-07 + + Step Time + 37700 37.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.09872e+01 1.84510e+02 4.18302e+01 3.12736e+01 -6.82126e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64277e+03 1.77088e+02 -1.83219e+02 -3.57509e+03 5.97150e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89250e+03 3.73970e+02 -6.51853e+03 9.39985e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.87146e+03 4.15930e-07 + + Step Time + 37800 37.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.58096e+01 1.59785e+02 4.98304e+01 4.08251e+01 -6.87631e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65541e+03 1.24635e+02 -1.83219e+02 -3.49673e+03 5.98843e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89146e+03 3.72690e+02 -6.51877e+03 9.36767e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.93916e+03 4.20128e-07 + + Step Time + 37900 37.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.27806e+01 1.90155e+02 4.85311e+01 3.51035e+01 -6.90298e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66365e+03 9.08088e+01 -1.83219e+02 -3.45575e+03 6.12752e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86086e+03 3.42703e+02 -6.51816e+03 8.61393e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.46228e+03 4.63737e-07 + + Step Time + 38000 38.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.04649e+01 1.56937e+02 5.05165e+01 3.48299e+01 -6.80914e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64344e+03 2.01526e+02 -1.83219e+02 -3.60379e+03 5.97545e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.91322e+03 3.94151e+02 -6.51907e+03 9.90711e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.08704e+03 4.19440e-07 + + Step Time + 38100 38.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.91965e+01 2.00715e+02 5.08550e+01 3.97467e+01 -6.88928e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65682e+03 1.63454e+02 -1.83219e+02 -3.56584e+03 6.20919e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87671e+03 3.58513e+02 -6.51820e+03 9.01133e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.90017e+03 4.45408e-07 + + Step Time + 38200 38.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.22753e+01 1.68236e+02 4.52099e+01 2.96185e+01 -6.79752e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64414e+03 1.34505e+02 -1.83219e+02 -3.48801e+03 6.33704e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85895e+03 3.40121e+02 -6.51883e+03 8.54905e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.24088e+03 4.25066e-07 + + Step Time + 38300 38.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.34392e+01 1.77651e+02 4.82877e+01 3.55088e+01 -6.82794e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64584e+03 1.56531e+02 -1.83219e+02 -3.53225e+03 5.91565e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87756e+03 3.59294e+02 -6.51827e+03 9.03095e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.04510e+03 4.17992e-07 + + Step Time + 38400 38.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.94556e+01 1.63798e+02 5.48288e+01 4.01274e+01 -6.85564e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64975e+03 1.58585e+02 -1.83219e+02 -3.57605e+03 5.93792e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.91970e+03 4.00687e+02 -6.51901e+03 1.00714e+02 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.15350e+03 4.28962e-07 + + Step Time + 38500 38.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.73868e+01 1.79965e+02 4.46757e+01 3.34148e+01 -6.77722e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64036e+03 1.68799e+02 -1.83219e+02 -3.54709e+03 6.10149e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87219e+03 3.53926e+02 -6.51826e+03 8.89604e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.65485e+03 4.80489e-07 + + Step Time + 38600 38.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.70474e+01 1.63639e+02 5.64127e+01 4.51152e+01 -6.91332e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66034e+03 1.08552e+02 -1.83219e+02 -3.49901e+03 6.07339e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89799e+03 3.79265e+02 -6.51872e+03 9.53295e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.93865e+03 4.16014e-07 + + Step Time + 38700 38.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.71412e+01 1.89255e+02 4.13058e+01 3.27584e+01 -6.84847e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65047e+03 1.16531e+02 -1.83219e+02 -3.51723e+03 6.30251e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89775e+03 3.79271e+02 -6.51848e+03 9.53308e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.18804e+03 4.27810e-07 + + Step Time + 38800 38.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.39078e+01 1.61864e+02 4.77544e+01 3.84891e+01 -6.79213e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64098e+03 9.93096e+01 -1.83219e+02 -3.47974e+03 6.42542e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88516e+03 3.66889e+02 -6.51827e+03 9.22186e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.43094e+03 4.37858e-07 + + Step Time + 38900 38.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.35997e+01 1.97611e+02 3.79204e+01 2.87187e+01 -6.88848e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65555e+03 1.61286e+02 -1.83219e+02 -3.56668e+03 5.94312e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90377e+03 3.85391e+02 -6.51838e+03 9.68690e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.94512e+03 4.63722e-07 + + Step Time + 39000 39.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.17264e+01 2.02590e+02 4.12068e+01 2.77316e+01 -6.69467e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63022e+03 1.53586e+02 -1.83219e+02 -3.56196e+03 6.20757e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88318e+03 3.64802e+02 -6.51838e+03 9.16940e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.91510e+03 4.30209e-07 + + Step Time + 39100 39.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.31553e+01 1.69930e+02 4.92435e+01 3.78245e+01 -6.91614e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65844e+03 9.54821e+01 -1.83219e+02 -3.48212e+03 5.82708e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89680e+03 3.78405e+02 -6.51839e+03 9.51132e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.66170e+03 4.60733e-07 + + Step Time + 39200 39.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.57962e+01 1.79491e+02 5.10154e+01 3.64109e+01 -6.85601e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65455e+03 1.34677e+02 -1.83219e+02 -3.49908e+03 6.37378e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86258e+03 3.43834e+02 -6.51875e+03 8.64237e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.52640e+03 4.05703e-07 + + Step Time + 39300 39.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.49030e+01 2.07582e+02 4.42469e+01 3.36904e+01 -6.84905e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65686e+03 1.47286e+02 -1.83219e+02 -3.53483e+03 6.14908e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86256e+03 3.44642e+02 -6.51791e+03 8.66268e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.02732e+03 4.47523e-07 + + Step Time + 39400 39.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.47429e+01 1.67408e+02 4.27786e+01 3.21060e+01 -6.78226e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63785e+03 1.33014e+02 -1.83219e+02 -3.52970e+03 5.95542e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90795e+03 3.89212e+02 -6.51874e+03 9.78296e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.45635e+03 4.25082e-07 + + Step Time + 39500 39.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.50627e+01 1.78259e+02 5.45789e+01 4.19366e+01 -6.90975e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66470e+03 1.24211e+02 -1.83219e+02 -3.51594e+03 6.05408e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88619e+03 3.67774e+02 -6.51841e+03 9.24411e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.44166e+03 4.40698e-07 + + Step Time + 39600 39.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.64929e+01 1.80704e+02 3.83016e+01 2.44972e+01 -6.71258e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63049e+03 1.25696e+02 -1.83219e+02 -3.49809e+03 6.25174e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87030e+03 3.51635e+02 -6.51867e+03 8.83846e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.79128e+03 4.60090e-07 + + Step Time + 39700 39.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.85107e+01 2.06008e+02 4.68698e+01 3.44177e+01 -6.85724e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65185e+03 1.31593e+02 -1.83219e+02 -3.54228e+03 6.12715e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88553e+03 3.67126e+02 -6.51841e+03 9.22783e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.86891e+03 4.11996e-07 + + Step Time + 39800 39.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.13255e+01 1.62962e+02 5.03547e+01 3.90724e+01 -6.85313e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65475e+03 1.17652e+02 -1.83219e+02 -3.45767e+03 6.55115e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.84562e+03 3.27148e+02 -6.51847e+03 8.22296e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.62485e+03 4.36132e-07 + + Step Time + 39900 39.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.78352e+01 1.79414e+02 5.00614e+01 3.67584e+01 -6.86439e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65083e+03 1.61205e+02 -1.83219e+02 -3.53817e+03 6.57155e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86810e+03 3.49615e+02 -6.51848e+03 8.78768e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.47358e+03 4.66812e-07 + + Step Time + 40000 40.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.87201e+01 1.77815e+02 4.55860e+01 3.45500e+01 -6.78697e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64370e+03 1.14665e+02 -1.83219e+02 -3.49511e+03 6.02712e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87721e+03 3.58730e+02 -6.51848e+03 9.01679e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.79837e+03 4.43600e-07 + + Step Time + 40100 40.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.87772e+01 1.86065e+02 3.74142e+01 2.86755e+01 -6.84068e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64683e+03 1.22692e+02 -1.83219e+02 -3.51527e+03 5.99918e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89855e+03 3.79829e+02 -6.51872e+03 9.54711e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.86260e+03 4.26803e-07 + + Step Time + 40200 40.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.86949e+01 1.79088e+02 5.02841e+01 3.56007e+01 -6.88917e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65670e+03 1.47601e+02 -1.83219e+02 -3.54251e+03 6.00711e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89798e+03 3.79444e+02 -6.51853e+03 9.53742e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.55259e+03 4.12287e-07 + + Step Time + 40300 40.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.39781e+01 1.61452e+02 4.64994e+01 3.38762e+01 -6.85729e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65597e+03 1.60547e+02 -1.83219e+02 -3.53513e+03 6.59934e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88883e+03 3.70337e+02 -6.51849e+03 9.30852e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.24251e+03 4.69493e-07 + + Step Time + 40400 40.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.74777e+01 1.88196e+02 5.00466e+01 3.89251e+01 -6.80256e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64148e+03 1.84603e+02 -1.83219e+02 -3.59550e+03 6.28226e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88492e+03 3.66453e+02 -6.51847e+03 9.21091e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.51805e+03 4.87379e-07 + + Step Time + 40500 40.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.62698e+01 1.97601e+02 4.66052e+01 3.39023e+01 -6.82888e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64714e+03 1.69296e+02 -1.83219e+02 -3.58251e+03 5.81422e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88788e+03 3.69480e+02 -6.51840e+03 9.28698e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.85679e+03 4.42805e-07 + + Step Time + 40600 40.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.84127e+01 1.50479e+02 6.21614e+01 4.76914e+01 -6.95052e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67327e+03 1.31444e+02 -1.83219e+02 -3.48970e+03 6.01887e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88276e+03 3.63935e+02 -6.51883e+03 9.14762e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.92754e+03 4.13465e-07 + + Step Time + 40700 40.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.41310e+01 2.04531e+02 3.64931e+01 2.26389e+01 -6.80564e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64245e+03 1.23675e+02 -1.83219e+02 -3.50945e+03 6.01397e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87032e+03 3.52116e+02 -6.51821e+03 8.85053e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.29409e+03 4.54541e-07 + + Step Time + 40800 40.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.48413e+01 1.74143e+02 5.35529e+01 3.91105e+01 -6.90097e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65862e+03 1.79268e+02 -1.83219e+02 -3.57305e+03 5.97371e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90114e+03 3.82362e+02 -6.51878e+03 9.61077e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.17118e+03 4.52723e-07 + + Step Time + 40900 40.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.03151e+01 1.75283e+02 5.74707e+01 4.22365e+01 -6.89975e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65922e+03 1.26739e+02 -1.83219e+02 -3.50448e+03 6.38765e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86790e+03 3.49448e+02 -6.51845e+03 8.78347e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.45374e+03 4.56135e-07 + + Step Time + 41000 41.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.40757e+01 1.63464e+02 5.52252e+01 3.55310e+01 -6.82201e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64346e+03 1.37826e+02 -1.83219e+02 -3.51865e+03 6.50877e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88094e+03 3.62315e+02 -6.51863e+03 9.10688e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.40878e+03 4.77369e-07 + + Step Time + 41100 41.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.86855e+01 1.85645e+02 4.28660e+01 3.23802e+01 -6.83635e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65363e+03 1.82892e+02 -1.83219e+02 -3.58300e+03 6.16772e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90253e+03 3.83767e+02 -6.51877e+03 9.64610e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.01156e+03 3.99364e-07 + + Step Time + 41200 41.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.51323e+01 1.70249e+02 5.29084e+01 4.06836e+01 -6.89384e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65756e+03 1.42505e+02 -1.83219e+02 -3.51416e+03 5.91006e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88125e+03 3.62684e+02 -6.51857e+03 9.11617e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.80921e+03 4.04119e-07 + + Step Time + 41300 41.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.43140e+01 1.59042e+02 4.74840e+01 4.05535e+01 -6.88523e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65502e+03 1.41067e+02 -1.83219e+02 -3.49383e+03 5.98052e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86670e+03 3.47842e+02 -6.51886e+03 8.74311e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.43961e+03 4.23637e-07 + + Step Time + 41400 41.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.04412e+01 1.87485e+02 5.50751e+01 4.92147e+01 -6.94499e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66940e+03 1.45368e+02 -1.83219e+02 -3.51052e+03 6.12663e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85123e+03 3.32877e+02 -6.51836e+03 8.36695e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.55192e+03 4.67718e-07 + + Step Time + 41500 41.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.02800e+01 1.65121e+02 4.49601e+01 3.59360e+01 -6.85779e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65198e+03 1.65342e+02 -1.83219e+02 -3.55030e+03 6.12229e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89949e+03 3.80984e+02 -6.51850e+03 9.57615e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.71823e+03 3.96121e-07 + + Step Time + 41600 41.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.53709e+01 1.87421e+02 4.61586e+01 3.30175e+01 -6.81973e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65217e+03 1.33511e+02 -1.83219e+02 -3.51517e+03 6.20132e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87988e+03 3.61158e+02 -6.51873e+03 9.07780e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.37730e+03 4.71425e-07 + + Step Time + 41700 41.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.82828e+01 1.64928e+02 4.70302e+01 3.79656e+01 -6.92586e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66163e+03 1.19515e+02 -1.83219e+02 -3.49011e+03 6.00944e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88407e+03 3.65525e+02 -6.51855e+03 9.18757e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.60941e+03 4.21920e-07 + + Step Time + 41800 41.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.71708e+01 1.53308e+02 6.13431e+01 3.81119e+01 -6.86038e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65115e+03 1.88900e+02 -1.83219e+02 -3.56408e+03 6.48617e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88161e+03 3.62909e+02 -6.51870e+03 9.12182e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.15603e+03 4.27431e-07 + + Step Time + 41900 41.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.25923e+01 1.93840e+02 4.50964e+01 3.34123e+01 -6.84680e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65204e+03 1.32001e+02 -1.83219e+02 -3.52414e+03 6.31438e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87616e+03 3.57864e+02 -6.51829e+03 8.99501e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.59310e+03 4.58601e-07 + + Step Time + 42000 42.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.40615e+01 1.61066e+02 4.78185e+01 3.30844e+01 -6.80435e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64237e+03 1.45404e+02 -1.83219e+02 -3.52833e+03 6.46503e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89464e+03 3.75708e+02 -6.51893e+03 9.44354e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.77684e+03 4.46656e-07 + + Step Time + 42100 42.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.68796e+01 1.93102e+02 3.99109e+01 3.13872e+01 -6.79734e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64277e+03 1.11044e+02 -1.83219e+02 -3.49339e+03 6.12359e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87261e+03 3.54585e+02 -6.51803e+03 8.91259e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.05343e+03 4.28139e-07 + + Step Time + 42200 42.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.59540e+01 1.75531e+02 4.42215e+01 3.17640e+01 -6.83865e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64607e+03 8.28461e+01 -1.83219e+02 -3.48031e+03 6.02824e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90584e+03 3.86966e+02 -6.51887e+03 9.72650e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.84808e+03 4.36697e-07 + + Step Time + 42300 42.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.76697e+01 1.71921e+02 4.35394e+01 3.30025e+01 -6.79674e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64037e+03 1.10515e+02 -1.83219e+02 -3.46995e+03 5.99489e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86374e+03 3.45233e+02 -6.51850e+03 8.67754e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.11729e+03 3.84618e-07 + + Step Time + 42400 42.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.75746e+01 1.68600e+02 4.92401e+01 3.98423e+01 -6.92099e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65848e+03 1.33274e+02 -1.83219e+02 -3.52493e+03 5.92542e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90576e+03 3.87060e+02 -6.51870e+03 9.72886e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.89052e+03 4.45898e-07 + + Step Time + 42500 42.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.47395e+01 1.87196e+02 3.78688e+01 2.82453e+01 -6.80043e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64225e+03 1.15179e+02 -1.83219e+02 -3.50460e+03 6.16617e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89198e+03 3.73133e+02 -6.51885e+03 9.37880e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.88229e+03 4.38164e-07 + + Step Time + 42600 42.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.52956e+01 1.90152e+02 4.82294e+01 3.74171e+01 -6.92201e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66056e+03 1.55321e+02 -1.83219e+02 -3.55251e+03 7.13962e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87540e+03 3.57249e+02 -6.51815e+03 8.97956e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.25248e+03 4.32496e-07 + + Step Time + 42700 42.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.71894e+01 1.47316e+02 4.18350e+01 3.55393e+01 -6.80136e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64355e+03 1.78400e+02 -1.83219e+02 -3.53637e+03 6.38728e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88579e+03 3.66948e+02 -6.51884e+03 9.22336e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.52617e+03 4.27233e-07 + + Step Time + 42800 42.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.61427e+01 1.66926e+02 5.35870e+01 4.13042e+01 -7.01739e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67844e+03 1.34802e+02 -1.83219e+02 -3.49871e+03 6.32715e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88135e+03 3.62701e+02 -6.51865e+03 9.11660e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.19671e+03 4.81296e-07 + + Step Time + 42900 42.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.61074e+01 1.81438e+02 3.97419e+01 2.97808e+01 -6.70624e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.62943e+03 1.21913e+02 -1.83219e+02 -3.49654e+03 6.23971e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86451e+03 3.45971e+02 -6.51854e+03 8.69609e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.23566e+03 4.06449e-07 + + Step Time + 43000 43.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.35547e+01 1.63690e+02 4.60048e+01 3.46247e+01 -6.94690e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66537e+03 9.66756e+01 -1.83219e+02 -3.45230e+03 6.14776e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88181e+03 3.62954e+02 -6.51886e+03 9.12294e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.73666e+03 4.49504e-07 + + Step Time + 43100 43.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.55926e+01 1.95350e+02 5.68984e+01 4.52370e+01 -6.83313e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65298e+03 1.30568e+02 -1.83219e+02 -3.53883e+03 6.26469e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87556e+03 3.56996e+02 -6.51857e+03 8.97321e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.64899e+03 4.47602e-07 + + Step Time + 43200 43.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.85916e+01 1.55317e+02 5.02947e+01 4.36911e+01 -6.89752e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65913e+03 1.17402e+02 -1.83219e+02 -3.47779e+03 6.17340e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88001e+03 3.61339e+02 -6.51867e+03 9.08235e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.18248e+03 4.43234e-07 + + Step Time + 43300 43.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.87397e+01 1.64507e+02 4.00106e+01 3.19264e+01 -6.84436e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65061e+03 1.75906e+02 -1.83219e+02 -3.54044e+03 6.47654e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88526e+03 3.66732e+02 -6.51852e+03 9.21791e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.53200e+03 4.68832e-07 + + Step Time + 43400 43.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.82642e+01 1.66895e+02 5.85010e+01 4.72438e+01 -6.93581e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66723e+03 1.51348e+02 -1.83219e+02 -3.54794e+03 6.30586e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90002e+03 3.81029e+02 -6.51899e+03 9.57728e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.78081e+03 4.30880e-07 + + Step Time + 43500 43.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.44140e+01 1.89867e+02 3.48725e+01 2.56191e+01 -6.77207e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63811e+03 1.49570e+02 -1.83219e+02 -3.54821e+03 6.16888e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90028e+03 3.81515e+02 -6.51876e+03 9.58948e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.00498e+03 4.20413e-07 + + Step Time + 43600 43.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.34488e+01 1.70262e+02 4.42786e+01 3.74600e+01 -6.90082e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65831e+03 1.76191e+02 -1.83219e+02 -3.53467e+03 5.89979e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87247e+03 3.53961e+02 -6.51851e+03 8.89690e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.62082e+03 4.92644e-07 + + Step Time + 43700 43.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.54328e+01 1.68319e+02 4.73396e+01 3.93926e+01 -6.76239e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63466e+03 2.22568e+02 -1.83219e+02 -3.61626e+03 5.84476e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88940e+03 3.70678e+02 -6.51872e+03 9.31711e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.86848e+03 4.09817e-07 + + Step Time + 43800 43.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.46566e+01 1.93415e+02 4.00887e+01 3.10566e+01 -6.82367e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65520e+03 1.79816e+02 -1.83219e+02 -3.54465e+03 6.19999e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85887e+03 3.40494e+02 -6.51837e+03 8.55842e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.31290e+03 4.63722e-07 + + Step Time + 43900 43.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.88032e+01 1.74710e+02 5.08000e+01 3.51142e+01 -6.79470e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64256e+03 2.03283e+02 -1.83219e+02 -3.59484e+03 6.18900e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88282e+03 3.64134e+02 -6.51869e+03 9.15262e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.48667e+03 4.47161e-07 + + Step Time + 44000 44.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.26551e+01 1.69221e+02 4.69626e+01 3.15716e+01 -6.81301e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64260e+03 1.99019e+02 -1.83219e+02 -3.57647e+03 6.25654e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87711e+03 3.58654e+02 -6.51845e+03 9.01487e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.07772e+03 4.53500e-07 + + Step Time + 44100 44.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.56196e+01 1.88807e+02 3.83191e+01 2.92610e+01 -6.77533e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64087e+03 1.61119e+02 -1.83219e+02 -3.55290e+03 6.13431e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88929e+03 3.70777e+02 -6.51851e+03 9.31958e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.39780e+03 4.21602e-07 + + Step Time + 44200 44.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.81517e+01 1.77134e+02 4.71619e+01 4.19203e+01 -6.84821e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64949e+03 1.22918e+02 -1.83219e+02 -3.52967e+03 5.35320e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90841e+03 3.89528e+02 -6.51888e+03 9.79091e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.53388e+03 4.26572e-07 + + Step Time + 44300 44.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.88019e+01 1.60477e+02 3.96129e+01 3.15218e+01 -6.83192e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64581e+03 1.87376e+02 -1.83219e+02 -3.54815e+03 5.63275e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88990e+03 3.71387e+02 -6.51851e+03 9.33492e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.94515e+03 4.23088e-07 + + Step Time + 44400 44.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.65077e+01 2.06386e+02 4.67022e+01 3.35257e+01 -6.80838e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64703e+03 1.65291e+02 -1.83219e+02 -3.55450e+03 5.61973e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86695e+03 3.48646e+02 -6.51830e+03 8.76333e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.29478e+03 4.30896e-07 + + Step Time + 44500 44.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.31474e+01 1.83083e+02 5.67286e+01 4.43749e+01 -6.88825e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65586e+03 1.31739e+02 -1.83219e+02 -3.52099e+03 5.77775e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87010e+03 3.51785e+02 -6.51832e+03 8.84222e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.56076e+03 4.44822e-07 + + Step Time + 44600 44.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.48314e+01 1.77040e+02 3.78199e+01 2.39606e+01 -6.69130e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.62480e+03 1.44969e+02 -1.83219e+02 -3.52358e+03 5.72835e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88239e+03 3.63669e+02 -6.51873e+03 9.14091e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.45891e+03 4.15726e-07 + + Step Time + 44700 44.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.06995e+01 1.88300e+02 3.74003e+01 3.10888e+01 -6.83348e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64736e+03 1.62776e+02 -1.83219e+02 -3.55589e+03 6.46099e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88843e+03 3.69811e+02 -6.51862e+03 9.29531e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.36834e+03 4.90047e-07 + + Step Time + 44800 44.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.47533e+01 1.74881e+02 5.76469e+01 4.32660e+01 -6.85273e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65401e+03 1.88322e+02 -1.83219e+02 -3.57385e+03 6.15497e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87751e+03 3.59100e+02 -6.51841e+03 9.02608e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.04986e+03 4.40650e-07 + + Step Time + 44900 44.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.39588e+01 1.69078e+02 4.06756e+01 3.22700e+01 -6.88139e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65256e+03 1.33723e+02 -1.83219e+02 -3.49814e+03 6.10097e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88008e+03 3.61298e+02 -6.51879e+03 9.08134e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.72375e+03 3.99999e-07 + + Step Time + 45000 45.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.05074e+01 1.80755e+02 4.61716e+01 3.54689e+01 -6.80703e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65019e+03 1.36211e+02 -1.83219e+02 -3.52134e+03 5.95674e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88288e+03 3.64485e+02 -6.51839e+03 9.16144e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.33040e+03 4.38534e-07 + + Step Time + 45100 45.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.62309e+01 1.88510e+02 3.61979e+01 3.12795e+01 -6.77553e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63760e+03 1.77728e+02 -1.83219e+02 -3.55867e+03 5.69148e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86940e+03 3.51047e+02 -6.51835e+03 8.82368e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.27055e+03 4.39882e-07 + + Step Time + 45200 45.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.76100e+01 1.57122e+02 5.17982e+01 4.05663e+01 -6.89354e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65691e+03 1.09653e+02 -1.83219e+02 -3.46847e+03 6.26878e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87606e+03 3.57376e+02 -6.51868e+03 8.98274e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.73061e+03 4.02213e-07 + + Step Time + 45300 45.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.94112e+01 1.86556e+02 3.55639e+01 2.86614e+01 -6.77643e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63812e+03 1.49253e+02 -1.83219e+02 -3.52969e+03 6.21626e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87619e+03 3.57935e+02 -6.51826e+03 8.99680e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.66746e+03 4.09008e-07 + + Step Time + 45400 45.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.11734e+01 1.91745e+02 4.49753e+01 3.33383e+01 -6.83326e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64809e+03 2.38599e+02 -1.83219e+02 -3.63516e+03 6.21326e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88134e+03 3.62545e+02 -6.51879e+03 9.11267e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.09663e+03 4.58155e-07 + + Step Time + 45500 45.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.89531e+01 1.83560e+02 6.11017e+01 4.08365e+01 -6.93029e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66508e+03 2.10715e+02 -1.83219e+02 -3.59513e+03 6.34415e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87174e+03 3.53321e+02 -6.51842e+03 8.88083e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.98054e+03 4.49707e-07 + + Step Time + 45600 45.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.26046e+01 1.77003e+02 4.30860e+01 3.07851e+01 -6.78591e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64245e+03 1.85391e+02 -1.83219e+02 -3.56325e+03 6.38383e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87300e+03 3.54395e+02 -6.51860e+03 8.90782e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.40074e+03 4.32708e-07 + + Step Time + 45700 45.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.60183e+01 1.91740e+02 4.14627e+01 3.09885e+01 -6.72832e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63252e+03 1.61332e+02 -1.83219e+02 -3.56472e+03 6.13013e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88434e+03 3.65858e+02 -6.51849e+03 9.19595e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.65324e+03 4.34610e-07 + + Step Time + 45800 45.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.74838e+01 1.71781e+02 4.82559e+01 3.85638e+01 -6.87185e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65539e+03 1.96425e+02 -1.83219e+02 -3.58292e+03 6.45026e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88139e+03 3.62592e+02 -6.51880e+03 9.11385e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.45281e+03 4.69042e-07 + + Step Time + 45900 45.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.95578e+01 1.76253e+02 5.89472e+01 4.44614e+01 -6.82943e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65131e+03 1.78532e+02 -1.83219e+02 -3.57084e+03 6.28477e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87160e+03 3.53385e+02 -6.51821e+03 8.88242e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.12313e+03 4.73633e-07 + + Step Time + 46000 46.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.27347e+01 1.74344e+02 4.83852e+01 3.40884e+01 -6.91941e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66275e+03 1.50652e+02 -1.83219e+02 -3.55092e+03 6.21083e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90150e+03 3.82627e+02 -6.51888e+03 9.61743e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.05915e+03 4.10024e-07 + + Step Time + 46100 46.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.53689e+01 1.64511e+02 4.69208e+01 3.51808e+01 -6.82688e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64575e+03 1.76283e+02 -1.83219e+02 -3.55469e+03 6.13543e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89086e+03 3.72181e+02 -6.51868e+03 9.35489e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.61842e+03 4.41114e-07 + + Step Time + 46200 46.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.19779e+01 1.95586e+02 4.51135e+01 3.54799e+01 -6.92371e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66607e+03 1.54000e+02 -1.83219e+02 -3.56175e+03 5.66249e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89918e+03 3.80450e+02 -6.51873e+03 9.56273e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.45100e+03 4.43489e-07 + + Step Time + 46300 46.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.86195e+01 1.63450e+02 5.79260e+01 4.38928e+01 -6.86441e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65109e+03 1.30929e+02 -1.83219e+02 -3.51103e+03 5.89038e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87847e+03 3.59833e+02 -6.51864e+03 9.04450e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.96704e+03 4.91785e-07 + + Step Time + 46400 46.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.64638e+01 1.78517e+02 4.19318e+01 2.86904e+01 -6.88097e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65276e+03 1.56349e+02 -1.83219e+02 -3.54166e+03 6.03615e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89220e+03 3.73587e+02 -6.51862e+03 9.39022e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.20652e+03 3.82302e-07 + + Step Time + 46500 46.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.89422e+01 1.80831e+02 4.81723e+01 4.21923e+01 -6.78409e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64416e+03 1.75609e+02 -1.83219e+02 -3.56843e+03 5.96879e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87716e+03 3.58574e+02 -6.51859e+03 9.01285e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.83541e+03 4.44790e-07 + + Step Time + 46600 46.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.77255e+01 1.74120e+02 5.68988e+01 4.45085e+01 -6.94082e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66304e+03 8.59111e+01 -1.83219e+02 -3.47346e+03 5.77647e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88973e+03 3.70890e+02 -6.51884e+03 9.32243e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.00535e+03 4.24850e-07 + + Step Time + 46700 46.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.40060e+01 1.80922e+02 4.11364e+01 2.80920e+01 -6.79857e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64461e+03 1.26083e+02 -1.83219e+02 -3.48641e+03 6.18237e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85897e+03 3.40450e+02 -6.51852e+03 8.55730e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.75944e+03 4.42486e-07 + + Step Time + 46800 46.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.73759e+01 1.57579e+02 5.53427e+01 4.36806e+01 -6.87499e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65657e+03 1.79038e+02 -1.83219e+02 -3.56393e+03 6.58079e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89178e+03 3.72848e+02 -6.51893e+03 9.37164e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.20704e+03 4.37874e-07 + + Step Time + 46900 46.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.60077e+01 1.72760e+02 4.66542e+01 3.65167e+01 -6.90902e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66002e+03 1.76456e+02 -1.83219e+02 -3.53330e+03 6.19643e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86309e+03 3.44493e+02 -6.51860e+03 8.65894e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.28710e+03 4.31534e-07 + + Step Time + 47000 47.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.09108e+01 1.78608e+02 4.80905e+01 3.99880e+01 -6.79263e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64229e+03 2.31702e+02 -1.83219e+02 -3.63757e+03 6.19925e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89858e+03 3.79845e+02 -6.51873e+03 9.54751e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.03077e+03 4.09077e-07 + + Step Time + 47100 47.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.76747e+01 1.80968e+02 4.60224e+01 3.33870e+01 -6.91648e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65884e+03 2.03692e+02 -1.83219e+02 -3.58265e+03 6.24886e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87739e+03 3.58803e+02 -6.51859e+03 9.01861e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -7.19259e+02 4.21301e-07 + + Step Time + 47200 47.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.43572e+01 1.75470e+02 4.38680e+01 3.61757e+01 -6.79997e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63968e+03 1.79004e+02 -1.83219e+02 -3.56280e+03 6.49244e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87870e+03 3.60118e+02 -6.51858e+03 9.05166e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.51662e+03 4.58586e-07 + + Step Time + 47300 47.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.67526e+01 1.92927e+02 4.29612e+01 3.38214e+01 -6.90434e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65841e+03 2.18010e+02 -1.83219e+02 -3.61287e+03 6.18459e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88508e+03 3.66683e+02 -6.51840e+03 9.21669e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -7.65685e+02 4.48122e-07 + + Step Time + 47400 47.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.15838e+01 1.68955e+02 4.21429e+01 3.43627e+01 -6.70380e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63160e+03 2.06902e+02 -1.83219e+02 -3.58972e+03 6.39130e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88339e+03 3.64732e+02 -6.51865e+03 9.16764e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.21702e+03 4.42582e-07 + + Step Time + 47500 47.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.97748e+01 1.52485e+02 5.21543e+01 4.32519e+01 -6.92852e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65908e+03 1.97818e+02 -1.83219e+02 -3.56601e+03 5.86918e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88106e+03 3.62478e+02 -6.51859e+03 9.11099e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -8.87747e+02 4.44552e-07 + + Step Time + 47600 47.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.69380e+01 2.01224e+02 5.40478e+01 3.41797e+01 -6.78967e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65016e+03 1.80323e+02 -1.83219e+02 -3.57025e+03 6.18986e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86181e+03 3.43269e+02 -6.51854e+03 8.62816e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.00644e+03 4.34351e-07 + + Step Time + 47700 47.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.83377e+01 1.66499e+02 4.59357e+01 3.49692e+01 -6.83555e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64857e+03 1.51335e+02 -1.83219e+02 -3.52746e+03 6.24054e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87660e+03 3.58122e+02 -6.51848e+03 9.00151e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.18693e+03 4.61482e-07 + + Step Time + 47800 47.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.34655e+01 1.67939e+02 4.32911e+01 3.49088e+01 -6.76913e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64120e+03 1.79895e+02 -1.83219e+02 -3.57195e+03 6.11370e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90250e+03 3.83623e+02 -6.51888e+03 9.64247e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.64593e+03 4.31615e-07 + + Step Time + 47900 47.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.99672e+01 2.09780e+02 3.50523e+01 2.65431e+01 -6.78438e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64070e+03 1.52780e+02 -1.83219e+02 -3.54332e+03 6.35234e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85638e+03 3.38008e+02 -6.51837e+03 8.49593e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.82824e+03 4.23554e-07 + + Step Time + 48000 48.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.08104e+01 1.75488e+02 5.05383e+01 3.42102e+01 -6.85548e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65092e+03 1.70607e+02 -1.83219e+02 -3.54306e+03 5.81492e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87425e+03 3.55785e+02 -6.51847e+03 8.94275e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.38776e+03 4.19238e-07 + + Step Time + 48100 48.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.52220e+01 1.58016e+02 4.88844e+01 3.55989e+01 -6.93725e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66838e+03 1.86443e+02 -1.83219e+02 -3.55286e+03 5.92980e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88793e+03 3.69080e+02 -6.51885e+03 9.27693e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.04371e+03 4.40250e-07 + + Step Time + 48200 48.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.85540e+01 2.04224e+02 4.13531e+01 2.74575e+01 -6.75309e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63728e+03 1.57066e+02 -1.83219e+02 -3.55828e+03 6.08421e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87604e+03 3.57669e+02 -6.51837e+03 8.99011e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.80645e+03 4.35792e-07 + + Step Time + 48300 48.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.65106e+01 1.79999e+02 5.95275e+01 4.39143e+01 -6.91423e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66068e+03 1.62295e+02 -1.83219e+02 -3.56242e+03 5.93905e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88159e+03 3.63097e+02 -6.51850e+03 9.12654e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.17362e+03 4.48735e-07 + + Step Time + 48400 48.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.85910e+01 1.66477e+02 4.04118e+01 2.74380e+01 -6.73630e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63503e+03 1.25057e+02 -1.83219e+02 -3.49207e+03 5.87130e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88037e+03 3.61593e+02 -6.51877e+03 9.08876e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.72765e+03 4.32643e-07 + + Step Time + 48500 48.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.60594e+01 2.00074e+02 4.16113e+01 2.94151e+01 -6.80574e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64318e+03 1.52809e+02 -1.83219e+02 -3.55648e+03 6.22037e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87751e+03 3.59250e+02 -6.51826e+03 9.02984e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.63379e+03 4.16438e-07 + + Step Time + 48600 48.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.93050e+01 1.77385e+02 4.79841e+01 3.68635e+01 -6.85589e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65273e+03 1.92617e+02 -1.83219e+02 -3.56197e+03 6.28620e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86776e+03 3.49049e+02 -6.51871e+03 8.77346e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.19565e+03 4.22170e-07 + + Step Time + 48700 48.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.36066e+01 1.94807e+02 3.87199e+01 3.25298e+01 -6.77273e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63890e+03 1.92012e+02 -1.83219e+02 -3.58755e+03 6.09188e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87385e+03 3.55736e+02 -6.51812e+03 8.94152e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.45824e+03 4.14894e-07 + + Step Time + 48800 48.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.44640e+01 1.73483e+02 5.02518e+01 4.14393e+01 -6.91743e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66143e+03 1.73586e+02 -1.83219e+02 -3.57867e+03 5.87356e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90828e+03 3.89463e+02 -6.51881e+03 9.78927e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.55853e+03 4.31632e-07 + + Step Time + 48900 48.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.13084e+01 1.55749e+02 5.02419e+01 3.97806e+01 -6.86628e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65436e+03 1.74600e+02 -1.83219e+02 -3.56694e+03 6.20919e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90762e+03 3.89067e+02 -6.51855e+03 9.77932e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.96687e+03 3.99787e-07 + + Step Time + 49000 49.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.35016e+01 1.91684e+02 4.71772e+01 3.71707e+01 -6.88251e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65614e+03 1.34200e+02 -1.83219e+02 -3.52589e+03 6.05656e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87783e+03 3.59357e+02 -6.51847e+03 9.03255e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.43154e+03 3.88756e-07 + + Step Time + 49100 49.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.14586e+01 1.76998e+02 4.93489e+01 4.44330e+01 -6.79974e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64810e+03 2.12590e+02 -1.83219e+02 -3.61877e+03 6.22259e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88984e+03 3.71263e+02 -6.51858e+03 9.33179e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.46767e+03 4.01389e-07 + + Step Time + 49200 49.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.64852e+01 1.54442e+02 5.05987e+01 3.57018e+01 -6.91625e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65854e+03 1.74048e+02 -1.83219e+02 -3.53879e+03 5.93247e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88686e+03 3.68203e+02 -6.51866e+03 9.25490e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.75802e+03 4.07402e-07 + + Step Time + 49300 49.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.72543e+01 1.81408e+02 5.37499e+01 4.07295e+01 -6.80024e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64128e+03 1.90926e+02 -1.83219e+02 -3.59093e+03 6.49009e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87326e+03 3.54905e+02 -6.51835e+03 8.92065e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.79606e+03 4.29175e-07 + + Step Time + 49400 49.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.53207e+01 1.95846e+02 5.13100e+01 3.99789e+01 -6.91514e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66541e+03 1.16416e+02 -1.83219e+02 -3.50830e+03 6.20984e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87287e+03 3.54364e+02 -6.51851e+03 8.90704e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.55330e+03 4.75119e-07 + + Step Time + 49500 49.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.68972e+01 1.57517e+02 5.27242e+01 3.65339e+01 -6.76573e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63726e+03 1.97686e+02 -1.83219e+02 -3.58082e+03 6.20029e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88471e+03 3.66106e+02 -6.51860e+03 9.20218e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.05446e+03 4.24551e-07 + + Step Time + 49600 49.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.45779e+01 1.75464e+02 5.27648e+01 4.07686e+01 -6.93968e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66368e+03 1.98971e+02 -1.83219e+02 -3.59326e+03 6.24643e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89210e+03 3.73718e+02 -6.51838e+03 9.39350e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.35829e+03 4.45091e-07 + + Step Time + 49700 49.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.22803e+01 1.72709e+02 4.77831e+01 3.91538e+01 -6.78161e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64039e+03 1.53165e+02 -1.83219e+02 -3.54245e+03 6.39541e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88379e+03 3.65266e+02 -6.51853e+03 9.18106e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.05642e+03 4.38244e-07 + + Step Time + 49800 49.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.77740e+01 1.80820e+02 5.14249e+01 3.77816e+01 -6.84870e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65114e+03 1.14860e+02 -1.83219e+02 -3.51020e+03 5.93342e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88941e+03 3.70882e+02 -6.51853e+03 9.32223e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.71283e+03 4.41817e-07 + + Step Time + 49900 49.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.82030e+01 1.68953e+02 5.22336e+01 4.01172e+01 -6.84448e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65372e+03 1.26827e+02 -1.83219e+02 -3.50928e+03 6.38236e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88290e+03 3.64559e+02 -6.51835e+03 9.16329e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.46926e+03 4.29372e-07 + + Step Time + 50000 50.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.68013e+01 1.65431e+02 4.24856e+01 2.98691e+01 -6.86892e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65055e+03 1.26908e+02 -1.83219e+02 -3.47572e+03 6.17212e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86313e+03 3.44675e+02 -6.51846e+03 8.66351e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.43895e+03 4.09008e-07 + + Step Time + 50100 50.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.79938e+01 1.94063e+02 4.13854e+01 3.22290e+01 -6.75994e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63873e+03 1.49238e+02 -1.83219e+02 -3.55962e+03 5.98089e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89361e+03 3.75222e+02 -6.51839e+03 9.43132e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.39088e+03 4.20715e-07 + + Step Time + 50200 50.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.91853e+01 1.74591e+02 4.54787e+01 3.56387e+01 -6.86268e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65689e+03 1.67532e+02 -1.83219e+02 -3.54191e+03 6.01019e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88635e+03 3.67593e+02 -6.51876e+03 9.23956e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.05271e+03 4.35550e-07 + + Step Time + 50300 50.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.63651e+01 1.68341e+02 4.85155e+01 3.93534e+01 -6.79242e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64187e+03 2.21550e+02 -1.83219e+02 -3.60551e+03 5.74363e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88583e+03 3.67534e+02 -6.51830e+03 9.23806e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.38988e+03 4.53998e-07 + + Step Time + 50400 50.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.39798e+01 1.97825e+02 3.76348e+01 2.43712e+01 -6.84247e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64900e+03 1.77502e+02 -1.83219e+02 -3.58704e+03 6.62206e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89857e+03 3.80057e+02 -6.51851e+03 9.55285e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.98440e+03 4.28040e-07 + + Step Time + 50500 50.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.73686e+01 1.78408e+02 5.48980e+01 3.83404e+01 -6.84561e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65471e+03 1.49601e+02 -1.83219e+02 -3.52472e+03 6.21012e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86878e+03 3.50216e+02 -6.51856e+03 8.80279e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.32647e+03 4.29257e-07 + + Step Time + 50600 50.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.87943e+01 1.71205e+02 5.41579e+01 4.17612e+01 -6.87220e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65559e+03 1.24528e+02 -1.83219e+02 -3.48804e+03 6.19649e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86131e+03 3.42996e+02 -6.51831e+03 8.62132e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.32223e+03 4.36891e-07 + + Step Time + 50700 50.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.13263e+01 1.72420e+02 4.66032e+01 3.86375e+01 -6.88136e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65459e+03 1.43790e+02 -1.83219e+02 -3.53842e+03 6.30145e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89732e+03 3.78272e+02 -6.51904e+03 9.50797e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.32926e+03 4.36584e-07 + + Step Time + 50800 50.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.71098e+01 1.74385e+02 5.40476e+01 4.27172e+01 -6.89452e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66068e+03 1.71091e+02 -1.83219e+02 -3.56049e+03 6.28253e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88911e+03 3.70382e+02 -6.51873e+03 9.30966e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.12767e+03 4.10436e-07 + + Step Time + 50900 50.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.71797e+01 2.03875e+02 2.52245e+01 1.96160e+01 -6.75497e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63441e+03 2.14698e+02 -1.83219e+02 -3.59569e+03 5.96052e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86987e+03 3.51601e+02 -6.51827e+03 8.83759e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.18607e+03 4.69147e-07 + + Step Time + 51000 51.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.69505e+01 1.70665e+02 4.35931e+01 3.90369e+01 -6.76915e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64171e+03 1.67597e+02 -1.83219e+02 -3.53984e+03 6.20818e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87161e+03 3.52949e+02 -6.51867e+03 8.87147e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.85349e+03 4.35938e-07 + + Step Time + 51100 51.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.66543e+01 1.76716e+02 4.48314e+01 3.34418e+01 -6.91376e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65929e+03 1.34684e+02 -1.83219e+02 -3.54053e+03 6.05007e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90312e+03 3.84391e+02 -6.51873e+03 9.66178e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.44679e+03 4.21970e-07 + + Step Time + 51200 51.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.01202e+01 1.95677e+02 4.88672e+01 3.60442e+01 -6.77853e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64059e+03 1.18517e+02 -1.83219e+02 -3.52416e+03 6.26463e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88288e+03 3.64512e+02 -6.51837e+03 9.16211e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -5.03007e+03 4.15624e-07 + + Step Time + 51300 51.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.22175e+01 1.71766e+02 4.27729e+01 3.09733e+01 -6.90786e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65926e+03 1.42430e+02 -1.83219e+02 -3.52371e+03 6.07355e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88220e+03 3.63469e+02 -6.51873e+03 9.13590e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -7.44214e+02 4.42438e-07 + + Step Time + 51400 51.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.46025e+01 1.82335e+02 4.22280e+01 3.06362e+01 -6.71407e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63053e+03 1.68827e+02 -1.83219e+02 -3.54630e+03 6.13321e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86680e+03 3.48318e+02 -6.51849e+03 8.75508e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -5.09460e+03 4.54075e-07 + + Step Time + 51500 51.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.46323e+01 1.80664e+02 4.21379e+01 3.28194e+01 -6.94865e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66907e+03 1.50115e+02 -1.83219e+02 -3.54279e+03 6.28963e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88877e+03 3.69854e+02 -6.51891e+03 9.29638e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -6.86935e+02 4.43234e-07 + + Step Time + 51600 51.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.23285e+00 1.79411e+02 4.60565e+01 3.46753e+01 -6.76956e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63856e+03 1.67190e+02 -1.83219e+02 -3.54187e+03 6.07289e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87412e+03 3.55695e+02 -6.51842e+03 8.94051e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.31223e+03 4.50584e-07 + + Step Time + 51700 51.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.10853e+01 1.78575e+02 5.02602e+01 3.76289e+01 -6.92857e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66412e+03 1.57742e+02 -1.83219e+02 -3.53397e+03 6.12638e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87168e+03 3.52986e+02 -6.51870e+03 8.87239e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.26228e+03 4.06467e-07 + + Step Time + 51800 51.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.60904e+00 1.77377e+02 4.59879e+01 3.45822e+01 -6.76348e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63738e+03 1.86948e+02 -1.83219e+02 -3.55770e+03 5.91359e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87143e+03 3.52675e+02 -6.51875e+03 8.86460e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.09350e+03 4.41577e-07 + + Step Time + 51900 51.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.95409e+01 1.82861e+02 4.02472e+01 3.01166e+01 -6.89824e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65473e+03 2.02320e+02 -1.83219e+02 -3.58244e+03 6.26016e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87960e+03 3.61066e+02 -6.51854e+03 9.07549e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.18776e+03 4.52006e-07 + + Step Time + 52000 52.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.46444e+00 1.92331e+02 3.46468e+01 3.10449e+01 -6.70720e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.62878e+03 1.59650e+02 -1.83219e+02 -3.52593e+03 5.54375e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86206e+03 3.43304e+02 -6.51876e+03 8.62904e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.74714e+03 4.37391e-07 + + Step Time + 52100 52.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.58718e+01 1.69493e+02 4.43746e+01 3.77366e+01 -6.90264e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66357e+03 1.24861e+02 -1.83219e+02 -3.47398e+03 5.87644e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86657e+03 3.48083e+02 -6.51849e+03 8.74915e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.11404e+03 4.40698e-07 + + Step Time + 52200 52.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.40688e+01 1.81313e+02 3.60095e+01 2.75875e+01 -6.71199e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.62809e+03 1.72407e+02 -1.83219e+02 -3.58562e+03 5.93452e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.91290e+03 3.93958e+02 -6.51895e+03 9.90224e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.36899e+03 4.44187e-07 + + Step Time + 52300 52.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.53802e+01 2.00983e+02 4.44351e+01 3.51725e+01 -6.87650e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65357e+03 1.54721e+02 -1.83219e+02 -3.55929e+03 5.22793e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88999e+03 3.71787e+02 -6.51820e+03 9.34496e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.99631e+03 4.33229e-07 + + Step Time + 52400 52.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.46221e+01 1.78078e+02 4.18197e+01 3.41534e+01 -6.81994e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64462e+03 1.61006e+02 -1.83219e+02 -3.53654e+03 6.26987e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87881e+03 3.60237e+02 -6.51858e+03 9.05465e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.27117e+03 4.11756e-07 + + Step Time + 52500 52.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.03185e+01 1.54573e+02 4.09511e+01 3.48025e+01 -6.86820e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65337e+03 7.88481e+01 -1.83219e+02 -3.43251e+03 6.25325e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88394e+03 3.65026e+02 -6.51891e+03 9.17504e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.10094e+03 3.92922e-07 + + Step Time + 52600 52.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.96939e+01 1.80628e+02 5.67293e+01 4.03662e+01 -6.91213e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66055e+03 1.20931e+02 -1.83219e+02 -3.50848e+03 6.33623e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87745e+03 3.59029e+02 -6.51842e+03 9.02430e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.19331e+03 4.36229e-07 + + Step Time + 52700 52.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.23222e+01 1.77596e+02 4.84315e+01 3.43411e+01 -6.86372e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65319e+03 1.72881e+02 -1.83219e+02 -3.55077e+03 6.01022e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87837e+03 3.59771e+02 -6.51860e+03 9.04295e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.31552e+03 4.55687e-07 + + Step Time + 52800 52.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.78245e+01 1.71366e+02 4.39693e+01 3.14128e+01 -6.83078e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64705e+03 1.87026e+02 -1.83219e+02 -3.55812e+03 6.14835e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88214e+03 3.63476e+02 -6.51866e+03 9.13608e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.24302e+03 4.80739e-07 + + Step Time + 52900 52.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.97948e+01 1.62829e+02 5.68200e+01 4.18509e+01 -6.91280e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66041e+03 1.67149e+02 -1.83219e+02 -3.53610e+03 6.38055e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87439e+03 3.55776e+02 -6.51861e+03 8.94253e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.67020e+03 4.51413e-07 + + Step Time + 53000 53.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.51956e+01 1.79995e+02 4.84715e+01 3.72435e+01 -6.82832e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64986e+03 1.73061e+02 -1.83219e+02 -3.56331e+03 5.80677e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89118e+03 3.72612e+02 -6.51857e+03 9.36572e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.57563e+03 4.04328e-07 + + Step Time + 53100 53.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.81795e+01 1.72281e+02 4.39146e+01 3.55583e+01 -6.87528e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65576e+03 1.18980e+02 -1.83219e+02 -3.50020e+03 5.61571e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90097e+03 3.82005e+02 -6.51897e+03 9.60181e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.03405e+03 4.77325e-07 + + Step Time + 53200 53.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.93439e+01 1.70049e+02 4.80364e+01 3.68545e+01 -6.85084e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64946e+03 1.13872e+02 -1.83219e+02 -3.48349e+03 6.58257e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86904e+03 3.50658e+02 -6.51838e+03 8.81390e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.19791e+03 4.64238e-07 + + Step Time + 53300 53.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.04496e+01 1.67804e+02 4.11405e+01 3.17120e+01 -6.85644e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65018e+03 1.25841e+02 -1.83219e+02 -3.50684e+03 6.45625e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89559e+03 3.76456e+02 -6.51913e+03 9.46232e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.71057e+03 4.22754e-07 + + Step Time + 53400 53.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.59369e+01 1.79068e+02 5.61213e+01 4.77992e+01 -6.86296e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65604e+03 1.30025e+02 -1.83219e+02 -3.49669e+03 5.93328e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85454e+03 3.36208e+02 -6.51833e+03 8.45068e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.58545e+03 4.31779e-07 + + Step Time + 53500 53.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.37982e+01 1.81085e+02 4.27447e+01 3.12097e+01 -6.86454e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65430e+03 1.63796e+02 -1.83219e+02 -3.53510e+03 5.75762e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87927e+03 3.60695e+02 -6.51858e+03 9.06617e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.26584e+03 4.57817e-07 + + Step Time + 53600 53.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.05679e+01 1.73496e+02 4.53195e+01 3.34762e+01 -6.84245e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65065e+03 1.71052e+02 -1.83219e+02 -3.54384e+03 5.72549e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88339e+03 3.64747e+02 -6.51864e+03 9.16801e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.12326e+03 4.20648e-07 + + Step Time + 53700 53.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.96331e+01 1.85639e+02 4.58556e+01 3.79317e+01 -6.97142e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66866e+03 1.39075e+02 -1.83219e+02 -3.50705e+03 5.75244e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87025e+03 3.51583e+02 -6.51866e+03 8.83715e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.15123e+03 4.18346e-07 + + Step Time + 53800 53.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.71210e+01 1.82983e+02 3.13056e+01 2.39361e+01 -6.73376e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63259e+03 1.47380e+02 -1.83219e+02 -3.53974e+03 6.32058e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89635e+03 3.77685e+02 -6.51867e+03 9.49322e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.65575e+03 4.29832e-07 + + Step Time + 53900 53.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.51957e+01 1.56855e+02 4.61082e+01 3.52847e+01 -6.90596e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65729e+03 1.30794e+02 -1.83219e+02 -3.50323e+03 6.51233e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89128e+03 3.72714e+02 -6.51857e+03 9.36828e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.58595e+03 4.43552e-07 + + Step Time + 54000 54.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.91520e+01 2.08621e+02 4.17040e+01 3.15921e+01 -6.75347e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63689e+03 1.17707e+02 -1.83219e+02 -3.51916e+03 6.26187e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86463e+03 3.46210e+02 -6.51842e+03 8.70209e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.96680e+03 4.28567e-07 + + Step Time + 54100 54.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.57518e+01 1.77209e+02 4.81900e+01 3.73170e+01 -6.92918e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66045e+03 1.13783e+02 -1.83219e+02 -3.50431e+03 6.01212e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89254e+03 3.73842e+02 -6.51870e+03 9.39663e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.77201e+03 3.95978e-07 + + Step Time + 54200 54.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.04851e+01 1.66916e+02 4.36769e+01 3.31786e+01 -6.77887e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63854e+03 1.53283e+02 -1.83219e+02 -3.52773e+03 6.16385e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87710e+03 3.58798e+02 -6.51830e+03 9.01848e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.27047e+03 4.01669e-07 + + Step Time + 54300 54.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.53886e+01 2.05860e+02 4.30186e+01 3.47122e+01 -6.92336e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66318e+03 2.45942e+02 -1.83219e+02 -3.64217e+03 6.02474e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88032e+03 3.61676e+02 -6.51865e+03 9.09083e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.92414e+02 4.62641e-07 + + Step Time + 54400 54.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.21652e+01 1.65356e+02 5.22708e+01 4.21594e+01 -6.81515e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64426e+03 1.71801e+02 -1.83219e+02 -3.52420e+03 5.70054e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85773e+03 3.39065e+02 -6.51866e+03 8.52251e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.48866e+03 4.54153e-07 + + Step Time + 54500 54.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.93434e+01 1.90849e+02 3.89682e+01 3.02927e+01 -6.91604e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66077e+03 1.36367e+02 -1.83219e+02 -3.50856e+03 6.38248e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86981e+03 3.51338e+02 -6.51848e+03 8.83097e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.66735e+03 4.00861e-07 + + Step Time + 54600 54.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.85002e+01 1.67373e+02 5.10644e+01 4.29828e+01 -6.83756e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65119e+03 1.29093e+02 -1.83219e+02 -3.50015e+03 5.72539e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87513e+03 3.56210e+02 -6.51892e+03 8.95343e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.95747e+03 4.22571e-07 + + Step Time + 54700 54.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.51450e+01 1.63605e+02 4.59963e+01 3.18867e+01 -6.89640e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65513e+03 8.70660e+01 -1.83219e+02 -3.45794e+03 6.01247e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88936e+03 3.70759e+02 -6.51861e+03 9.31914e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.31276e+03 4.16607e-07 + + Step Time + 54800 54.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.08841e+01 1.95987e+02 4.25156e+01 3.26980e+01 -6.78299e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64436e+03 1.28604e+02 -1.83219e+02 -3.52042e+03 6.05720e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87352e+03 3.55089e+02 -6.51843e+03 8.92527e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.51874e+03 3.92060e-07 + + Step Time + 54900 54.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.42160e+01 1.58813e+02 5.00361e+01 3.99017e+01 -6.97722e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67086e+03 1.39238e+02 -1.83219e+02 -3.49868e+03 5.75429e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88999e+03 3.71127e+02 -6.51886e+03 9.32838e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.69976e+03 4.50397e-07 + + Step Time + 55000 55.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.31299e+01 1.88922e+02 5.15206e+01 4.22545e+01 -6.86970e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65405e+03 1.57967e+02 -1.83219e+02 -3.54501e+03 5.85107e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86684e+03 3.48186e+02 -6.51866e+03 8.75175e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.75503e+03 4.19490e-07 + + Step Time + 55100 55.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.91135e+01 1.86584e+02 4.84796e+01 4.17135e+01 -6.91152e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66418e+03 1.59061e+02 -1.83219e+02 -3.54345e+03 5.88232e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88399e+03 3.65362e+02 -6.51862e+03 9.18348e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.79088e+03 4.26490e-07 + + Step Time + 55200 55.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.91282e+01 1.32358e+02 5.11964e+01 4.11294e+01 -6.86127e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65257e+03 1.57488e+02 -1.83219e+02 -3.50146e+03 6.46099e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87820e+03 3.59242e+02 -6.51896e+03 9.02966e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.81115e+03 4.24601e-07 + + Step Time + 55300 55.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.97087e+01 1.93745e+02 4.10370e+01 3.15638e+01 -6.84357e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64538e+03 1.16511e+02 -1.83219e+02 -3.50819e+03 5.92829e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88178e+03 3.63172e+02 -6.51861e+03 9.12843e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.56775e+03 4.01301e-07 + + Step Time + 55400 55.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.51348e+01 1.80518e+02 5.39829e+01 4.12324e+01 -6.93787e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66843e+03 1.91064e+02 -1.83219e+02 -3.58997e+03 6.20301e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89460e+03 3.75708e+02 -6.51889e+03 9.44352e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.23385e+03 4.72859e-07 + + Step Time + 55500 55.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.55845e+01 1.72796e+02 4.90355e+01 3.88659e+01 -6.86897e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65176e+03 2.13003e+02 -1.83219e+02 -3.59857e+03 6.16709e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88946e+03 3.70669e+02 -6.51879e+03 9.31687e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.51853e+03 4.26192e-07 + + Step Time + 55600 55.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.18347e+01 1.76432e+02 4.89841e+01 3.28182e+01 -6.84768e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64977e+03 2.05923e+02 -1.83219e+02 -3.58516e+03 6.17740e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87723e+03 3.58388e+02 -6.51884e+03 9.00817e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.76493e+03 4.19692e-07 + + Step Time + 55700 55.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.38742e+01 1.77997e+02 5.58910e+01 4.17747e+01 -6.88366e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66539e+03 1.49673e+02 -1.83219e+02 -3.52707e+03 6.06947e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88265e+03 3.63834e+02 -6.51882e+03 9.14507e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.51952e+03 4.35242e-07 + + Step Time + 55800 55.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.31021e+01 1.60310e+02 4.68675e+01 3.31405e+01 -6.85253e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64802e+03 1.60052e+02 -1.83219e+02 -3.55462e+03 6.29369e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90630e+03 3.87110e+02 -6.51919e+03 9.73011e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.89007e+03 4.09938e-07 + + Step Time + 55900 55.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.16612e+01 1.67586e+02 5.45112e+01 4.26712e+01 -6.84162e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64688e+03 1.55412e+02 -1.83219e+02 -3.55809e+03 6.28072e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90038e+03 3.81500e+02 -6.51888e+03 9.58911e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.13154e+03 4.41018e-07 + + Step Time + 56000 56.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.82459e+01 1.86741e+02 5.13828e+01 3.78340e+01 -6.88317e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66452e+03 1.44404e+02 -1.83219e+02 -3.53616e+03 6.02192e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88196e+03 3.63316e+02 -6.51865e+03 9.13205e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.86402e+03 4.29668e-07 + + Step Time + 56100 56.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.09217e+01 1.64084e+02 5.35054e+01 3.76581e+01 -6.78097e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63913e+03 1.88336e+02 -1.83219e+02 -3.56932e+03 6.04297e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88352e+03 3.64543e+02 -6.51898e+03 9.16289e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.58596e+03 4.60335e-07 + + Step Time + 56200 56.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.79433e+01 1.72702e+02 5.67501e+01 4.14188e+01 -6.91380e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66741e+03 2.29039e+02 -1.83219e+02 -3.63156e+03 5.93001e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90195e+03 3.83341e+02 -6.51861e+03 9.63539e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.02265e+02 4.43218e-07 + + Step Time + 56300 56.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.45889e+01 1.71821e+02 4.08960e+01 2.65854e+01 -6.79182e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64151e+03 1.69233e+02 -1.83219e+02 -3.53545e+03 6.27461e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88110e+03 3.62176e+02 -6.51892e+03 9.10341e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.02659e+03 4.45234e-07 + + Step Time + 56400 56.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.29627e+01 1.77184e+02 5.58132e+01 4.10495e+01 -6.89556e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65392e+03 1.53960e+02 -1.83219e+02 -3.55321e+03 6.19069e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88437e+03 3.65969e+02 -6.51841e+03 9.19873e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.97679e+03 4.32366e-07 + + Step Time + 56500 56.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.43490e+01 1.83515e+02 4.45622e+01 3.24432e+01 -6.74808e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63739e+03 1.32530e+02 -1.83219e+02 -3.53997e+03 6.46645e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89526e+03 3.76477e+02 -6.51879e+03 9.46286e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.37138e+03 4.52208e-07 + + Step Time + 56600 56.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.35676e+01 1.60857e+02 5.34372e+01 3.89005e+01 -6.96449e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66735e+03 1.39036e+02 -1.83219e+02 -3.51152e+03 6.30818e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89017e+03 3.71305e+02 -6.51887e+03 9.33287e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.30687e+03 4.41944e-07 + + Step Time + 56700 56.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.55881e+01 1.66862e+02 4.72842e+01 3.70707e+01 -6.79688e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64000e+03 1.09455e+02 -1.83219e+02 -3.50096e+03 5.85434e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89617e+03 3.77289e+02 -6.51888e+03 9.48328e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.14398e+03 4.28583e-07 + + Step Time + 56800 56.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.49080e+01 1.83484e+02 4.37959e+01 2.97756e+01 -6.85483e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65511e+03 1.54662e+02 -1.83219e+02 -3.54232e+03 6.07569e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89013e+03 3.71502e+02 -6.51862e+03 9.33780e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.57573e+03 4.47035e-07 + + Step Time + 56900 56.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.59953e+01 1.61567e+02 5.37134e+01 3.73588e+01 -6.85228e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65484e+03 1.42754e+02 -1.83219e+02 -3.52255e+03 5.70486e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89902e+03 3.79951e+02 -6.51907e+03 9.55019e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.50766e+03 4.25977e-07 + + Step Time + 57000 57.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.94411e+01 1.83146e+02 4.21141e+01 3.26931e+01 -6.83631e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64666e+03 1.86629e+02 -1.83219e+02 -3.56521e+03 5.97581e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87815e+03 3.59345e+02 -6.51880e+03 9.03223e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.26554e+03 4.24618e-07 + + Step Time + 57100 57.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.65462e+01 1.77721e+02 4.41003e+01 2.91917e+01 -6.78207e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64049e+03 1.58973e+02 -1.83219e+02 -3.54217e+03 6.50506e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88108e+03 3.62284e+02 -6.51879e+03 9.10612e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.35291e+03 4.27810e-07 + + Step Time + 57200 57.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.24022e+01 1.69717e+02 4.46077e+01 3.42769e+01 -6.86044e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65025e+03 1.48039e+02 -1.83219e+02 -3.52923e+03 6.14893e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88903e+03 3.70630e+02 -6.51840e+03 9.31588e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.16826e+03 4.26291e-07 + + Step Time + 57300 57.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.52588e+01 1.93545e+02 3.67866e+01 2.35245e+01 -6.73306e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.62991e+03 1.55171e+02 -1.83219e+02 -3.54664e+03 5.88405e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88338e+03 3.64410e+02 -6.51897e+03 9.15954e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.79436e+03 4.34659e-07 + + Step Time + 57400 57.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.30844e+01 1.69353e+02 4.86379e+01 3.48257e+01 -6.81143e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64685e+03 1.48645e+02 -1.83219e+02 -3.53807e+03 5.84122e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90200e+03 3.83482e+02 -6.51852e+03 9.63893e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.10786e+03 4.31338e-07 + + Step Time + 57500 57.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.93039e+01 1.62220e+02 5.75717e+01 4.21323e+01 -6.90933e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65901e+03 1.91693e+02 -1.83219e+02 -3.58746e+03 6.29807e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90070e+03 3.81651e+02 -6.51905e+03 9.59290e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.90426e+03 4.31011e-07 + + Step Time + 57600 57.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.83814e+01 1.79734e+02 3.92553e+01 2.67573e+01 -6.73759e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63500e+03 1.70821e+02 -1.83219e+02 -3.57262e+03 6.16290e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90100e+03 3.82324e+02 -6.51868e+03 9.60983e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.98392e+03 4.59077e-07 + + Step Time + 57700 57.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.68882e+01 1.46184e+02 5.17718e+01 4.08776e+01 -6.86733e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65348e+03 1.60586e+02 -1.83219e+02 -3.54218e+03 6.28675e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90657e+03 3.87603e+02 -6.51897e+03 9.74252e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.66929e+03 4.26490e-07 + + Step Time + 57800 57.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.95040e+01 1.68293e+02 4.46972e+01 3.03291e+01 -6.83885e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64771e+03 1.53904e+02 -1.83219e+02 -3.51151e+03 6.08947e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87165e+03 3.52753e+02 -6.51890e+03 8.86656e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.86344e+03 4.13158e-07 + + Step Time + 57900 57.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.02033e+01 1.82632e+02 4.16916e+01 3.48168e+01 -6.86774e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65929e+03 1.45615e+02 -1.83219e+02 -3.51043e+03 5.74275e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87741e+03 3.58882e+02 -6.51853e+03 9.02061e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.53415e+03 4.68666e-07 + + Step Time + 58000 58.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.74809e+01 1.77865e+02 5.26509e+01 3.93164e+01 -6.85696e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65215e+03 1.56002e+02 -1.83219e+02 -3.55791e+03 5.65333e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90028e+03 3.81244e+02 -6.51904e+03 9.58268e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.98943e+03 4.16607e-07 + + Step Time + 58100 58.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.26516e+01 1.72654e+02 4.29395e+01 2.88540e+01 -6.83863e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65164e+03 1.35640e+02 -1.83219e+02 -3.52073e+03 6.20133e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89767e+03 3.78783e+02 -6.51889e+03 9.52082e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.57624e+03 4.39850e-07 + + Step Time + 58200 58.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.63156e+01 1.54487e+02 4.88651e+01 3.92655e+01 -6.87638e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65503e+03 9.14166e+01 -1.83219e+02 -3.44518e+03 5.96232e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88033e+03 3.61656e+02 -6.51868e+03 9.09034e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.38665e+03 4.15319e-07 + + Step Time + 58300 58.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.46021e+01 1.81372e+02 4.92733e+01 3.54598e+01 -6.89887e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65946e+03 1.72839e+02 -1.83219e+02 -3.56513e+03 6.35680e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88760e+03 3.68930e+02 -6.51867e+03 9.27317e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.75023e+03 4.45534e-07 + + Step Time + 58400 58.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.50749e+01 1.87346e+02 4.82098e+01 2.66788e+01 -6.71293e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63389e+03 1.96531e+02 -1.83219e+02 -3.58515e+03 6.28253e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87231e+03 3.53745e+02 -6.51856e+03 8.89147e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.66993e+03 4.12543e-07 + + Step Time + 58500 58.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.64721e+01 1.78770e+02 5.59271e+01 3.33522e+01 -6.83095e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64632e+03 2.02963e+02 -1.83219e+02 -3.59272e+03 5.46433e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88696e+03 3.68175e+02 -6.51879e+03 9.25417e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.85674e+03 4.02073e-07 + + Step Time + 58600 58.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.37252e+01 1.75061e+02 4.69294e+01 3.35745e+01 -6.81270e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64545e+03 1.75783e+02 -1.83219e+02 -3.55922e+03 5.97590e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88987e+03 3.71150e+02 -6.51872e+03 9.32896e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.23153e+03 4.34659e-07 + + Step Time + 58700 58.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.27634e+01 1.59540e+02 4.80368e+01 3.41441e+01 -6.88959e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65558e+03 9.85884e+01 -1.83219e+02 -3.47343e+03 6.64697e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88958e+03 3.70748e+02 -6.51883e+03 9.31885e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.69924e+03 4.26770e-07 + + Step Time + 58800 58.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.79348e+01 1.69424e+02 6.92094e+01 4.74295e+01 -6.90424e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65594e+03 1.67099e+02 -1.83219e+02 -3.54992e+03 5.63998e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86848e+03 3.49763e+02 -6.51872e+03 8.79141e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.68128e+03 4.30814e-07 + + Step Time + 58900 58.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.73834e+01 1.80564e+02 4.24797e+01 3.38064e+01 -6.81249e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64438e+03 1.46720e+02 -1.83219e+02 -3.54618e+03 6.43657e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89527e+03 3.76664e+02 -6.51861e+03 9.46755e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.49595e+03 4.29520e-07 + + Step Time + 59000 59.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.89154e+01 1.72556e+02 3.99638e+01 3.08743e+01 -6.81641e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64478e+03 1.15624e+02 -1.83219e+02 -3.49435e+03 6.40113e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88722e+03 3.68616e+02 -6.51861e+03 9.26526e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.20964e+03 3.88774e-07 + + Step Time + 59100 59.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.79488e+01 1.63073e+02 4.70332e+01 3.54004e+01 -6.86370e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65322e+03 1.29136e+02 -1.83219e+02 -3.50144e+03 6.11371e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89101e+03 3.72317e+02 -6.51870e+03 9.35830e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.91563e+03 4.34497e-07 + + Step Time + 59200 59.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.76364e+01 1.52326e+02 5.03267e+01 3.49092e+01 -6.83649e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64953e+03 1.58267e+02 -1.83219e+02 -3.51163e+03 5.99017e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87785e+03 3.58978e+02 -6.51887e+03 9.02302e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.42017e+03 4.42215e-07 + + Step Time + 59300 59.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.96248e+01 1.80749e+02 5.41398e+01 3.39462e+01 -6.86908e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65293e+03 1.31820e+02 -1.83219e+02 -3.50742e+03 6.80088e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86216e+03 3.43574e+02 -6.51858e+03 8.63584e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.63473e+03 4.74912e-07 + + Step Time + 59400 59.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.79651e+01 1.61394e+02 5.98148e+01 4.86010e+01 -6.85637e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65362e+03 1.52108e+02 -1.83219e+02 -3.53084e+03 5.70210e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87763e+03 3.58926e+02 -6.51870e+03 9.02172e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.10017e+03 4.24634e-07 + + Step Time + 59500 59.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.30678e+01 1.59386e+02 4.25477e+01 3.28512e+01 -6.90270e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65963e+03 1.47815e+02 -1.83219e+02 -3.52571e+03 5.96008e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.91020e+03 3.91138e+02 -6.51906e+03 9.83137e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.22137e+03 4.39433e-07 + + Step Time + 59600 59.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.37229e+01 1.75103e+02 4.87450e+01 3.49963e+01 -6.78891e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64507e+03 2.06402e+02 -1.83219e+02 -3.57727e+03 5.96404e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87374e+03 3.55252e+02 -6.51848e+03 8.92937e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.56975e+03 4.18868e-07 + + Step Time + 59700 59.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.33660e+01 1.69119e+02 4.98305e+01 3.88777e+01 -7.00663e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67159e+03 1.82750e+02 -1.83219e+02 -3.56770e+03 5.77047e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90786e+03 3.88926e+02 -6.51894e+03 9.77575e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.70355e+03 4.37584e-07 + + Step Time + 59800 59.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.14373e+01 1.59557e+02 4.56110e+01 3.55187e+01 -6.73723e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63312e+03 1.51530e+02 -1.83219e+02 -3.52172e+03 6.15553e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87959e+03 3.60940e+02 -6.51865e+03 9.07234e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.62662e+03 4.69808e-07 + + Step Time + 59900 59.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.83080e+01 1.70687e+02 6.01412e+01 4.27136e+01 -6.98373e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67105e+03 1.54456e+02 -1.83219e+02 -3.54024e+03 6.08242e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88437e+03 3.65606e+02 -6.51876e+03 9.18960e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.32097e+03 4.38132e-07 + + Step Time + 60000 60.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.46040e+01 1.46891e+02 5.83811e+01 4.13865e+01 -6.86365e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64908e+03 1.88435e+02 -1.83219e+02 -3.55095e+03 5.80216e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88239e+03 3.63337e+02 -6.51905e+03 9.13257e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.19617e+03 4.00281e-07 + + Step Time + 60100 60.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.53690e+01 1.65501e+02 3.12044e+01 2.12857e+01 -6.77481e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63922e+03 1.68119e+02 -1.83219e+02 -3.52263e+03 6.39023e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87646e+03 3.57755e+02 -6.51871e+03 8.99227e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.48869e+03 4.26655e-07 + + Step Time + 60200 60.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.79341e+01 1.78481e+02 5.63593e+01 4.02794e+01 -6.85300e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65196e+03 1.50083e+02 -1.83219e+02 -3.55720e+03 6.43184e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89178e+03 3.73083e+02 -6.51869e+03 9.37755e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.53394e+03 4.28123e-07 + + Step Time + 60300 60.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.79134e+01 1.80017e+02 4.46502e+01 3.72235e+01 -6.88255e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65302e+03 1.77266e+02 -1.83219e+02 -3.57719e+03 6.20783e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89116e+03 3.72330e+02 -6.51883e+03 9.35862e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.69615e+03 4.65754e-07 + + Step Time + 60400 60.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.00166e+01 1.67676e+02 4.26110e+01 2.90554e+01 -6.77979e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64069e+03 1.19942e+02 -1.83219e+02 -3.48688e+03 6.49466e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87332e+03 3.54754e+02 -6.51856e+03 8.91685e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.79401e+03 4.39016e-07 + + Step Time + 60500 60.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.38434e+01 1.76278e+02 4.60064e+01 3.65752e+01 -6.93718e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66432e+03 1.19701e+02 -1.83219e+02 -3.49363e+03 5.92689e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88644e+03 3.67352e+02 -6.51909e+03 9.23349e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.77798e+03 4.66692e-07 + + Step Time + 60600 60.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.99551e+01 1.66355e+02 4.57845e+01 3.96423e+01 -6.85766e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65263e+03 1.50829e+02 -1.83219e+02 -3.52857e+03 6.52904e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88342e+03 3.64616e+02 -6.51880e+03 9.16474e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.91915e+03 4.17182e-07 + + Step Time + 60700 60.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.87901e+01 1.85296e+02 4.26205e+01 3.23116e+01 -6.85699e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65140e+03 1.60423e+02 -1.83219e+02 -3.56049e+03 6.42654e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89826e+03 3.79302e+02 -6.51895e+03 9.53387e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.62996e+03 4.72650e-07 + + Step Time + 60800 60.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.69387e+01 1.84452e+02 5.17441e+01 3.73286e+01 -6.82992e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64660e+03 1.52575e+02 -1.83219e+02 -3.54781e+03 5.65451e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88487e+03 3.66144e+02 -6.51873e+03 9.20312e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.06035e+03 4.59001e-07 + + Step Time + 60900 60.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.20738e+01 1.62385e+02 4.13636e+01 3.33381e+01 -6.89489e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65969e+03 1.60510e+02 -1.83219e+02 -3.53652e+03 5.91431e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90751e+03 3.88455e+02 -6.51905e+03 9.76392e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.15449e+03 4.24186e-07 + + Step Time + 61000 61.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.55010e+01 1.71236e+02 4.33101e+01 3.16939e+01 -6.80302e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64515e+03 1.49382e+02 -1.83219e+02 -3.51515e+03 5.95920e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87961e+03 3.60801e+02 -6.51881e+03 9.06884e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.39609e+03 4.22120e-07 + + Step Time + 61100 61.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.35745e+01 1.71234e+02 4.94188e+01 3.80466e+01 -6.88542e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65494e+03 1.82733e+02 -1.83219e+02 -3.56728e+03 6.22857e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88503e+03 3.66298e+02 -6.51873e+03 9.20700e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.62165e+03 4.34675e-07 + + Step Time + 61200 61.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.46334e+00 1.66875e+02 4.31941e+01 3.27580e+01 -6.73845e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63422e+03 1.37937e+02 -1.83219e+02 -3.53103e+03 6.11557e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90482e+03 3.85717e+02 -6.51910e+03 9.69512e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.23147e+03 3.88157e-07 + + Step Time + 61300 61.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.63965e+01 1.64881e+02 5.76187e+01 4.25825e+01 -6.96199e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67357e+03 1.36491e+02 -1.83219e+02 -3.50717e+03 6.54395e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87752e+03 3.58978e+02 -6.51854e+03 9.02302e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.90206e+03 4.53081e-07 + + Step Time + 61400 61.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.04480e+01 1.67904e+02 4.52691e+01 3.22498e+01 -6.70751e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63084e+03 8.35426e+01 -1.83219e+02 -3.45283e+03 6.40199e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87017e+03 3.51131e+02 -6.51903e+03 8.82578e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.70770e+03 4.48782e-07 + + Step Time + 61500 61.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.41072e+01 1.80390e+02 3.96669e+01 2.73289e+01 -6.82408e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64708e+03 1.60396e+02 -1.83219e+02 -3.54849e+03 6.00824e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89364e+03 3.74810e+02 -6.51883e+03 9.42096e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.56041e+03 4.05634e-07 + + Step Time + 61600 61.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.97795e+01 1.69089e+02 6.27318e+01 4.91394e+01 -6.93462e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67176e+03 1.57978e+02 -1.83219e+02 -3.54560e+03 5.93234e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88947e+03 3.71000e+02 -6.51847e+03 9.32518e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.47196e+03 4.31207e-07 + + Step Time + 61700 61.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.41198e+01 1.64548e+02 5.78361e+01 4.44061e+01 -6.98807e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67059e+03 1.56706e+02 -1.83219e+02 -3.54177e+03 5.49570e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90000e+03 3.80949e+02 -6.51905e+03 9.57526e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.24470e+03 4.68651e-07 + + Step Time + 61800 61.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.33384e+01 1.79464e+02 4.92639e+01 3.52691e+01 -6.84352e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65007e+03 2.00178e+02 -1.83219e+02 -3.58966e+03 6.10567e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88123e+03 3.62701e+02 -6.51852e+03 9.11659e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.48595e+03 4.40346e-07 + + Step Time + 61900 61.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.39458e+01 1.72708e+02 5.55998e+01 3.83080e+01 -6.86118e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65436e+03 1.56015e+02 -1.83219e+02 -3.55030e+03 6.44931e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88367e+03 3.64848e+02 -6.51882e+03 9.17057e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.04863e+03 4.19171e-07 + + Step Time + 62000 62.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.02053e+01 1.63130e+02 5.08470e+01 3.35642e+01 -6.81776e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64203e+03 1.57566e+02 -1.83219e+02 -3.54324e+03 6.24819e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88751e+03 3.68950e+02 -6.51856e+03 9.27367e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.27555e+03 4.67341e-07 + + Step Time + 62100 62.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.08868e+01 2.04604e+02 4.61137e+01 3.25121e+01 -6.80877e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64402e+03 1.60807e+02 -1.83219e+02 -3.58454e+03 6.34926e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89017e+03 3.71628e+02 -6.51855e+03 9.34097e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.26443e+03 4.13516e-07 + + Step Time + 62200 62.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.77945e+01 1.93317e+02 5.37173e+01 3.95564e+01 -6.91654e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66234e+03 1.90867e+02 -1.83219e+02 -3.59244e+03 6.49401e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88472e+03 3.66151e+02 -6.51857e+03 9.20331e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.22622e+03 4.33571e-07 + + Step Time + 62300 62.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.10311e+01 1.57668e+02 4.58179e+01 3.14993e+01 -6.82797e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64453e+03 1.93730e+02 -1.83219e+02 -3.57890e+03 6.22070e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90153e+03 3.82883e+02 -6.51864e+03 9.62388e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.52726e+03 4.31517e-07 + + Step Time + 62400 62.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.73530e+01 1.69579e+02 4.20767e+01 3.13809e+01 -6.76738e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63892e+03 1.92690e+02 -1.83219e+02 -3.59422e+03 6.50965e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90495e+03 3.85951e+02 -6.51900e+03 9.70098e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.96060e+03 4.30372e-07 + + Step Time + 62500 62.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.30106e+01 1.73779e+02 5.58809e+01 4.38767e+01 -6.87946e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65436e+03 1.48103e+02 -1.83219e+02 -3.54080e+03 5.66037e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88400e+03 3.65414e+02 -6.51859e+03 9.18480e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.91854e+03 4.59308e-07 + + Step Time + 62600 62.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.39996e+01 1.75201e+02 4.89999e+01 3.35508e+01 -6.85837e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65275e+03 1.51993e+02 -1.83219e+02 -3.51882e+03 6.06418e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86726e+03 3.49019e+02 -6.51825e+03 8.77269e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.07592e+03 4.13311e-07 + + Step Time + 62700 62.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.56629e+01 2.01275e+02 5.42271e+01 3.98227e+01 -6.89469e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65833e+03 1.54507e+02 -1.83219e+02 -3.53999e+03 5.97238e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85322e+03 3.34616e+02 -6.51860e+03 8.41067e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.55531e+03 4.15828e-07 + + Step Time + 62800 62.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.04798e+01 1.65115e+02 4.80488e+01 3.55028e+01 -6.77277e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63859e+03 1.67321e+02 -1.83219e+02 -3.55147e+03 6.00991e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88349e+03 3.64790e+02 -6.51870e+03 9.16910e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.76828e+03 4.45708e-07 + + Step Time + 62900 62.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.50182e+01 1.64110e+02 4.73477e+01 3.02110e+01 -6.84599e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65287e+03 1.79678e+02 -1.83219e+02 -3.55138e+03 6.41181e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87383e+03 3.55157e+02 -6.51868e+03 8.92697e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.58665e+03 4.59998e-07 + + Step Time + 63000 63.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.83457e+01 1.92575e+02 5.55226e+01 4.27826e+01 -6.88668e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65547e+03 1.68857e+02 -1.83219e+02 -3.57036e+03 6.31002e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87475e+03 3.56350e+02 -6.51840e+03 8.95697e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.33440e+03 4.50303e-07 + + Step Time + 63100 63.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.36977e+01 1.57205e+02 4.51357e+01 3.90314e+01 -6.90312e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66926e+03 1.29284e+02 -1.83219e+02 -3.49523e+03 5.89941e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90126e+03 3.82109e+02 -6.51915e+03 9.60442e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.27313e+03 4.33620e-07 + + Step Time + 63200 63.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.63297e+01 1.63601e+02 5.50682e+01 4.09146e+01 -6.85435e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65334e+03 1.00201e+02 -1.83219e+02 -3.48608e+03 7.08394e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88254e+03 3.63898e+02 -6.51864e+03 9.14668e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.45946e+03 3.83020e-07 + + Step Time + 63300 63.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.56676e+01 1.87352e+02 5.46659e+01 4.38252e+01 -6.93585e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66059e+03 1.51328e+02 -1.83219e+02 -3.55885e+03 6.27038e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88405e+03 3.65389e+02 -6.51866e+03 9.18417e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.06693e+03 4.44632e-07 + + Step Time + 63400 63.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.96999e+01 1.64359e+02 4.39305e+01 3.53858e+01 -6.78482e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64316e+03 1.62509e+02 -1.83219e+02 -3.55687e+03 6.38113e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90034e+03 3.81430e+02 -6.51891e+03 9.58736e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.05096e+03 4.47098e-07 + + Step Time + 63500 63.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.58028e+01 1.87794e+02 3.62698e+01 2.60389e+01 -6.78563e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64016e+03 1.48049e+02 -1.83219e+02 -3.53517e+03 5.86721e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88271e+03 3.64072e+02 -6.51864e+03 9.15104e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.14104e+03 4.26126e-07 + + Step Time + 63600 63.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.72801e+01 1.79186e+02 5.69721e+01 4.56280e+01 -6.92467e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66389e+03 1.36861e+02 -1.83219e+02 -3.53617e+03 6.35383e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89074e+03 3.71981e+02 -6.51876e+03 9.34985e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.10943e+03 4.41928e-07 + + Step Time + 63700 63.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.43596e+01 1.54343e+02 5.01192e+01 3.62910e+01 -6.86166e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65464e+03 1.54417e+02 -1.83219e+02 -3.52745e+03 6.25723e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89007e+03 3.71067e+02 -6.51901e+03 9.32688e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.85068e+03 4.65255e-07 + + Step Time + 63800 63.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.30471e+01 1.81854e+02 5.37501e+01 3.92857e+01 -6.92813e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66138e+03 1.75791e+02 -1.83219e+02 -3.55477e+03 5.79599e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87460e+03 3.55970e+02 -6.51863e+03 8.94740e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.38714e+03 4.28748e-07 + + Step Time + 63900 63.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.99981e+01 1.69040e+02 4.76489e+01 3.49455e+01 -6.83933e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65116e+03 1.47798e+02 -1.83219e+02 -3.53251e+03 6.07156e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89358e+03 3.74428e+02 -6.51915e+03 9.41135e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.83383e+03 4.77546e-07 + + Step Time + 64000 64.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.16290e+01 1.50494e+02 4.77743e+01 3.79973e+01 -6.90894e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65716e+03 1.44777e+02 -1.83219e+02 -3.51425e+03 5.80761e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90079e+03 3.82047e+02 -6.51875e+03 9.60286e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.28088e+03 4.27365e-07 + + Step Time + 64100 64.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.21778e+01 1.71842e+02 4.52505e+01 3.83369e+01 -6.84742e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64989e+03 1.41416e+02 -1.83219e+02 -3.52938e+03 5.85010e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89181e+03 3.72878e+02 -6.51893e+03 9.37239e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.63385e+03 4.85016e-07 + + Step Time + 64200 64.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.76925e+01 1.87375e+02 5.03364e+01 4.06557e+01 -6.89418e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65645e+03 1.46794e+02 -1.83219e+02 -3.54089e+03 6.15331e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88306e+03 3.64332e+02 -6.51873e+03 9.15759e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.25952e+03 4.53345e-07 + + Step Time + 64300 64.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.10642e+01 1.74773e+02 4.50134e+01 3.70187e+01 -6.82901e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64539e+03 1.15510e+02 -1.83219e+02 -3.50896e+03 6.15389e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88948e+03 3.70629e+02 -6.51885e+03 9.31588e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.68426e+03 4.55037e-07 + + Step Time + 64400 64.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.90625e+01 1.53551e+02 5.08209e+01 3.68577e+01 -6.91293e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66244e+03 1.27163e+02 -1.83219e+02 -3.49386e+03 6.12239e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89775e+03 3.78715e+02 -6.51903e+03 9.51912e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.89811e+03 4.46640e-07 + + Step Time + 64500 64.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.51919e+01 1.89103e+02 4.78287e+01 3.91351e+01 -6.92216e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66337e+03 1.84557e+02 -1.83219e+02 -3.58482e+03 6.04466e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89207e+03 3.73026e+02 -6.51905e+03 9.37610e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.50189e+03 4.32236e-07 + + Step Time + 64600 64.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.02181e+01 1.60406e+02 4.82783e+01 3.50774e+01 -6.80686e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64500e+03 1.75026e+02 -1.83219e+02 -3.56993e+03 5.81280e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90782e+03 3.89062e+02 -6.51876e+03 9.77918e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.85141e+03 4.56784e-07 + + Step Time + 64700 64.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.86715e+01 1.81052e+02 4.82861e+01 3.44194e+01 -6.90728e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65842e+03 1.69134e+02 -1.83219e+02 -3.55601e+03 5.92654e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88373e+03 3.64999e+02 -6.51873e+03 9.17435e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.25594e+03 3.87976e-07 + + Step Time + 64800 64.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.17225e+01 1.77640e+02 5.28728e+01 4.19141e+01 -6.81268e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64472e+03 1.94342e+02 -1.83219e+02 -3.60898e+03 6.43503e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90089e+03 3.81681e+02 -6.51921e+03 9.59366e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.51877e+03 4.30913e-07 + + Step Time + 64900 64.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.49948e+01 1.60253e+02 4.22186e+01 3.47908e+01 -6.85437e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65385e+03 1.60107e+02 -1.83219e+02 -3.52517e+03 5.76479e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88908e+03 3.70306e+02 -6.51877e+03 9.30774e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.61619e+03 4.22921e-07 + + Step Time + 65000 65.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.55612e+01 1.68560e+02 4.58287e+01 3.19873e+01 -6.78267e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64031e+03 2.03120e+02 -1.83219e+02 -3.57662e+03 5.82466e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88362e+03 3.64322e+02 -6.51930e+03 9.15735e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.80739e+03 3.93173e-07 + + Step Time + 65100 65.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.71204e+01 1.97671e+02 5.47974e+01 3.80951e+01 -6.89422e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65778e+03 1.51286e+02 -1.83219e+02 -3.54634e+03 6.33212e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86194e+03 3.43758e+02 -6.51819e+03 8.64046e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.15909e+03 4.28172e-07 + + Step Time + 65200 65.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.68111e+01 1.52150e+02 5.31446e+01 4.06466e+01 -6.81940e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64700e+03 1.22690e+02 -1.83219e+02 -3.50864e+03 6.08724e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89937e+03 3.80400e+02 -6.51897e+03 9.56148e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.19485e+03 4.59814e-07 + + Step Time + 65300 65.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.25425e+01 1.84726e+02 4.50858e+01 3.09180e+01 -6.82896e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64954e+03 9.13010e+01 -1.83219e+02 -3.49050e+03 6.09791e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89454e+03 3.75571e+02 -6.51897e+03 9.44008e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.82478e+03 4.26869e-07 + + Step Time + 65400 65.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.55445e+01 1.90711e+02 4.35900e+01 3.50157e+01 -6.79931e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64513e+03 1.65892e+02 -1.83219e+02 -3.56567e+03 6.17140e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88835e+03 3.69546e+02 -6.51880e+03 9.28864e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.54344e+03 4.22120e-07 + + Step Time + 65500 65.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.41445e+01 1.71349e+02 4.92022e+01 3.59369e+01 -6.88994e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65619e+03 1.83198e+02 -1.83219e+02 -3.56369e+03 5.50425e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89111e+03 3.72404e+02 -6.51871e+03 9.36048e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.39936e+03 4.42996e-07 + + Step Time + 65600 65.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.53251e+01 1.59086e+02 4.64990e+01 3.78716e+01 -6.85671e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65215e+03 1.81175e+02 -1.83219e+02 -3.54219e+03 6.35430e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87092e+03 3.52217e+02 -6.51870e+03 8.85309e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.90275e+03 4.20028e-07 + + Step Time + 65700 65.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.94204e+01 2.20700e+02 3.63606e+01 2.18920e+01 -6.72930e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63305e+03 1.27435e+02 -1.83219e+02 -3.56284e+03 6.35759e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89645e+03 3.77813e+02 -6.51864e+03 9.49644e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.66140e+03 4.31697e-07 + + Step Time + 65800 65.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.65341e+01 1.61581e+02 5.25651e+01 3.59816e+01 -6.88026e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65598e+03 1.34320e+02 -1.83219e+02 -3.49574e+03 6.09639e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86987e+03 3.51266e+02 -6.51861e+03 8.82917e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.60279e+03 4.06276e-07 + + Step Time + 65900 65.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.39625e+01 1.66399e+02 4.36118e+01 2.87322e+01 -6.71364e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63201e+03 1.97000e+02 -1.83219e+02 -3.58500e+03 6.65014e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89073e+03 3.71724e+02 -6.51901e+03 9.34339e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.15013e+03 4.37068e-07 + + Step Time + 66000 66.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.84998e+01 2.02138e+02 4.59884e+01 3.02763e+01 -6.88622e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65249e+03 1.15260e+02 -1.83219e+02 -3.53997e+03 6.16232e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89879e+03 3.80026e+02 -6.51876e+03 9.55206e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.20298e+03 4.32154e-07 + + Step Time + 66100 66.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.59887e+01 1.42999e+02 5.44230e+01 4.11216e+01 -6.80808e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64416e+03 9.95456e+01 -1.83219e+02 -3.46111e+03 6.47251e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87649e+03 3.57880e+02 -6.51861e+03 8.99541e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.61311e+03 4.24950e-07 + + Step Time + 66200 66.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.62956e+01 1.67827e+02 4.92845e+01 3.73740e+01 -6.87452e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65351e+03 1.38133e+02 -1.83219e+02 -3.54122e+03 6.00873e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90582e+03 3.86904e+02 -6.51891e+03 9.72495e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.11452e+03 4.45914e-07 + + Step Time + 66300 66.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.12047e+01 2.01418e+02 4.90465e+01 3.46506e+01 -6.80845e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64343e+03 1.26210e+02 -1.83219e+02 -3.55190e+03 6.36555e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88917e+03 3.70130e+02 -6.51904e+03 9.30331e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.47714e+03 4.33945e-07 + + Step Time + 66400 66.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.12245e+01 1.80503e+02 5.93795e+01 4.53861e+01 -6.94855e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66983e+03 1.59205e+02 -1.83219e+02 -3.56449e+03 5.65811e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90221e+03 3.83490e+02 -6.51872e+03 9.63913e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.30902e+03 4.66344e-07 + + Step Time + 66500 66.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.01248e+01 1.88072e+02 4.06332e+01 3.07843e+01 -6.78637e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64230e+03 1.48531e+02 -1.83219e+02 -3.53459e+03 5.84418e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88031e+03 3.61736e+02 -6.51857e+03 9.09234e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.00582e+03 3.98374e-07 + + Step Time + 66600 66.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.67762e+01 1.73929e+02 4.31597e+01 3.49284e+01 -6.81025e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64578e+03 1.61023e+02 -1.83219e+02 -3.55122e+03 6.02737e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89694e+03 3.77753e+02 -6.51919e+03 9.49494e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.05153e+03 4.60733e-07 + + Step Time + 66700 66.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.90599e+01 1.68647e+02 5.41672e+01 4.25022e+01 -6.94617e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66280e+03 2.06364e+02 -1.83219e+02 -3.57667e+03 6.06566e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87824e+03 3.59503e+02 -6.51874e+03 9.03622e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.74552e+03 4.30831e-07 + + Step Time + 66800 66.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.88485e+01 1.82163e+02 4.59120e+01 3.80730e+01 -6.77820e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63974e+03 1.41470e+02 -1.83219e+02 -3.53715e+03 6.07200e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87969e+03 3.60960e+02 -6.51873e+03 9.07283e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.22732e+03 4.11962e-07 + + Step Time + 66900 66.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.91291e+01 1.59025e+02 4.99573e+01 3.88195e+01 -6.84843e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65033e+03 1.26456e+02 -1.83219e+02 -3.48394e+03 5.68900e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87406e+03 3.55230e+02 -6.51883e+03 8.92882e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.53070e+03 4.20330e-07 + + Step Time + 67000 67.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.35853e+01 1.73180e+02 4.85092e+01 3.59512e+01 -6.82801e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64933e+03 9.55412e+01 -1.83219e+02 -3.47587e+03 6.18737e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86661e+03 3.48006e+02 -6.51860e+03 8.74722e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.22049e+03 4.34237e-07 + + Step Time + 67100 67.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.04038e+01 1.90520e+02 5.36499e+01 3.91959e+01 -6.86799e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65226e+03 1.31325e+02 -1.83219e+02 -3.51031e+03 5.91604e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85840e+03 3.40002e+02 -6.51840e+03 8.54606e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.68081e+03 4.37536e-07 + + Step Time + 67200 67.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.41868e+01 1.63143e+02 5.04085e+01 4.20113e+01 -6.86091e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65446e+03 1.41075e+02 -1.83219e+02 -3.51299e+03 5.83270e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87838e+03 3.59517e+02 -6.51886e+03 9.03657e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.52080e+03 4.12987e-07 + + Step Time + 67300 67.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.93972e+01 1.93971e+02 4.35432e+01 3.30799e+01 -6.82638e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64566e+03 1.99387e+02 -1.83219e+02 -3.58764e+03 5.75062e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87646e+03 3.57818e+02 -6.51864e+03 8.99387e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.98504e+03 4.19658e-07 + + Step Time + 67400 67.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.67658e+01 1.88536e+02 4.28648e+01 3.45122e+01 -6.84852e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65133e+03 1.51882e+02 -1.83219e+02 -3.54917e+03 5.83534e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88766e+03 3.68977e+02 -6.51868e+03 9.27434e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.47554e+03 4.56259e-07 + + Step Time + 67500 67.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.86821e+01 1.77334e+02 4.05930e+01 3.11046e+01 -6.84005e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64920e+03 1.54908e+02 -1.83219e+02 -3.54227e+03 6.37918e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89512e+03 3.76316e+02 -6.51880e+03 9.45881e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.33603e+03 4.34643e-07 + + Step Time + 67600 67.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.48519e+01 1.94533e+02 3.99192e+01 3.12392e+01 -6.78279e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63854e+03 1.25941e+02 -1.83219e+02 -3.53875e+03 6.15520e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88925e+03 3.70783e+02 -6.51847e+03 9.31973e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.63506e+03 4.78564e-07 + + Step Time + 67700 67.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.65947e+01 1.74066e+02 4.69843e+01 3.76794e+01 -6.81007e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64552e+03 1.39102e+02 -1.83219e+02 -3.53509e+03 6.39936e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89222e+03 3.73281e+02 -6.51894e+03 9.38252e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.12583e+03 4.53625e-07 + + Step Time + 67800 67.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.24401e+01 1.63097e+02 4.63363e+01 3.84675e+01 -6.91502e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66191e+03 1.29664e+02 -1.83219e+02 -3.49099e+03 6.41907e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86884e+03 3.50325e+02 -6.51852e+03 8.80552e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.21802e+03 4.25265e-07 + + Step Time + 67900 67.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.36242e+01 1.67214e+02 5.50741e+01 3.78651e+01 -6.81665e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64685e+03 1.24794e+02 -1.83219e+02 -3.50840e+03 6.10741e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87564e+03 3.57144e+02 -6.51850e+03 8.97691e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.25067e+03 4.45519e-07 + + Step Time + 68000 68.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.69252e+01 2.00627e+02 3.29612e+01 2.26871e+01 -6.75882e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63462e+03 1.25268e+02 -1.83219e+02 -3.52323e+03 6.01374e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87922e+03 3.60541e+02 -6.51868e+03 9.06230e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.82623e+03 4.30028e-07 + + Step Time + 68100 68.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.87639e+01 1.60376e+02 5.51520e+01 4.17308e+01 -6.85582e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66167e+03 1.31112e+02 -1.83219e+02 -3.48986e+03 6.46661e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86980e+03 3.51230e+02 -6.51858e+03 8.82826e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.33179e+03 4.69282e-07 + + Step Time + 68200 68.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.52621e+01 1.93676e+02 5.40291e+01 3.47448e+01 -6.84942e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64966e+03 1.10800e+02 -1.83219e+02 -3.51782e+03 6.58746e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87316e+03 3.54390e+02 -6.51877e+03 8.90769e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.95833e+03 4.20983e-07 + + Step Time + 68300 68.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.73468e+01 1.90427e+02 3.62173e+01 2.57094e+01 -6.74099e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63372e+03 1.46731e+02 -1.83219e+02 -3.55506e+03 6.27819e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89953e+03 3.80711e+02 -6.51882e+03 9.56929e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.09777e+03 4.37665e-07 + + Step Time + 68400 68.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.38644e+01 1.61084e+02 4.44577e+01 3.14069e+01 -6.84411e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65009e+03 9.53679e+01 -1.83219e+02 -3.47353e+03 6.65883e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88091e+03 3.62530e+02 -6.51838e+03 9.11230e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.61522e+03 4.09422e-07 + + Step Time + 68500 68.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.36785e+01 1.97953e+02 3.87722e+01 2.78801e+01 -6.72587e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.62938e+03 1.63017e+02 -1.83219e+02 -3.56708e+03 6.09264e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88418e+03 3.65437e+02 -6.51874e+03 9.18537e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.97417e+03 4.05060e-07 + + Step Time + 68600 68.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.66898e+01 1.87494e+02 3.97815e+01 3.40182e+01 -6.88094e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65805e+03 1.71140e+02 -1.83219e+02 -3.55426e+03 6.60911e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87720e+03 3.58794e+02 -6.51840e+03 9.01838e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.63738e+03 4.22871e-07 + + Step Time + 68700 68.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.82541e+01 1.90622e+02 4.36818e+01 3.41584e+01 -6.76443e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63595e+03 1.71943e+02 -1.83219e+02 -3.58577e+03 6.43405e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88870e+03 3.70401e+02 -6.51830e+03 9.31015e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.50806e+03 4.22771e-07 + + Step Time + 68800 68.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.38679e+01 1.63323e+02 4.93867e+01 4.48142e+01 -6.90960e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65985e+03 1.60793e+02 -1.83219e+02 -3.55715e+03 6.27260e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90222e+03 3.83168e+02 -6.51905e+03 9.63104e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.19300e+03 4.14044e-07 + + Step Time + 68900 68.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.19480e+01 1.72897e+02 5.02317e+01 4.06203e+01 -6.87853e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65768e+03 1.41921e+02 -1.83219e+02 -3.49575e+03 6.22355e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85368e+03 3.35410e+02 -6.51827e+03 8.43063e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.22358e+03 4.10522e-07 + + Step Time + 69000 69.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.38009e+01 1.79494e+02 4.29340e+01 3.50742e+01 -6.91077e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65779e+03 1.56568e+02 -1.83219e+02 -3.53282e+03 6.38403e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87904e+03 3.60429e+02 -6.51861e+03 9.05948e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.60053e+03 4.53392e-07 + + Step Time + 69100 69.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.37108e+01 1.98521e+02 3.77068e+01 2.47152e+01 -6.71448e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63290e+03 1.56467e+02 -1.83219e+02 -3.55567e+03 6.05648e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88681e+03 3.68013e+02 -6.51879e+03 9.25011e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.61220e+03 4.25944e-07 + + Step Time + 69200 69.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.28401e+01 1.83273e+02 4.14167e+01 3.02271e+01 -6.84526e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64863e+03 1.31692e+02 -1.83219e+02 -3.51347e+03 6.10915e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88162e+03 3.62905e+02 -6.51871e+03 9.12173e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.47315e+03 4.49347e-07 + + Step Time + 69300 69.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.57693e+01 1.63027e+02 4.15778e+01 3.01157e+01 -6.78083e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63644e+03 1.10789e+02 -1.83219e+02 -3.48057e+03 5.98096e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88592e+03 3.67099e+02 -6.51882e+03 9.22714e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.99227e+03 3.87266e-07 + + Step Time + 69400 69.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.37846e+01 1.82082e+02 4.75179e+01 3.46781e+01 -6.87065e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65868e+03 1.49138e+02 -1.83219e+02 -3.50652e+03 6.34367e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85465e+03 3.35936e+02 -6.51871e+03 8.44385e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.51083e+03 4.33294e-07 + + Step Time + 69500 69.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.08184e+01 2.02680e+02 4.01231e+01 2.82747e+01 -6.76304e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63492e+03 1.44133e+02 -1.83219e+02 -3.58009e+03 6.12675e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90769e+03 3.88927e+02 -6.51877e+03 9.77579e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.40323e+03 4.34497e-07 + + Step Time + 69600 69.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.82810e+01 1.35857e+02 5.56604e+01 4.20384e+01 -6.95269e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66737e+03 1.57817e+02 -1.83219e+02 -3.50065e+03 5.83938e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88015e+03 3.61263e+02 -6.51888e+03 9.08046e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.17526e+03 4.32659e-07 + + Step Time + 69700 69.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.50257e+01 1.76076e+02 5.21620e+01 3.90983e+01 -6.83938e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65106e+03 1.55974e+02 -1.83219e+02 -3.57328e+03 5.62516e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90981e+03 3.90648e+02 -6.51917e+03 9.81905e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.25099e+03 4.46988e-07 + + Step Time + 69800 69.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.72201e+01 2.16269e+02 4.82638e+01 3.56897e+01 -6.92252e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66018e+03 1.50858e+02 -1.83219e+02 -3.55270e+03 5.56334e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86908e+03 3.50388e+02 -6.51870e+03 8.80711e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.57499e+03 4.19474e-07 + + Step Time + 69900 69.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.57784e+01 1.92602e+02 4.11228e+01 3.01162e+01 -6.80371e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64420e+03 1.73000e+02 -1.83219e+02 -3.55204e+03 6.06971e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86294e+03 3.44520e+02 -6.51842e+03 8.65960e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.87117e+03 4.37552e-07 + + Step Time + 70000 70.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.13456e+01 1.82147e+02 4.24270e+01 3.09276e+01 -6.82568e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64704e+03 1.32176e+02 -1.83219e+02 -3.52747e+03 5.81542e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89738e+03 3.78230e+02 -6.51915e+03 9.50693e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.03192e+03 4.21920e-07 + + Step Time + 70100 70.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.88650e+01 1.54986e+02 5.73178e+01 3.97137e+01 -6.92994e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66297e+03 1.01475e+02 -1.83219e+02 -3.47434e+03 5.55384e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88956e+03 3.70383e+02 -6.51918e+03 9.30968e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.87061e+03 4.56969e-07 + + Step Time + 70200 70.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.87066e+01 1.82901e+02 3.88350e+01 3.00631e+01 -6.76953e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63795e+03 1.71102e+02 -1.83219e+02 -3.54901e+03 6.14595e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87389e+03 3.55166e+02 -6.51872e+03 8.92720e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.07514e+03 4.60916e-07 + + Step Time + 70300 70.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.40445e+01 1.79113e+02 4.09679e+01 3.83719e+01 -6.91975e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66047e+03 1.72038e+02 -1.83219e+02 -3.58733e+03 6.17870e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.91161e+03 3.92667e+02 -6.51894e+03 9.86979e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.17875e+03 4.61405e-07 + + Step Time + 70400 70.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.93246e+01 1.83700e+02 4.00933e+01 3.15851e+01 -6.77884e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63894e+03 1.49356e+02 -1.83219e+02 -3.53790e+03 6.41910e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87859e+03 3.59970e+02 -6.51862e+03 9.04794e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.13700e+03 4.42056e-07 + + Step Time + 70500 70.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.05778e+01 1.82240e+02 3.60482e+01 3.00128e+01 -6.88366e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65295e+03 1.43944e+02 -1.83219e+02 -3.52327e+03 5.75518e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87595e+03 3.57082e+02 -6.51887e+03 8.97535e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -8.93989e+02 4.46972e-07 + + Step Time + 70600 70.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.39212e+01 1.86842e+02 4.04681e+01 3.37864e+01 -6.73140e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63338e+03 1.57812e+02 -1.83219e+02 -3.53386e+03 5.88728e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86549e+03 3.46908e+02 -6.51858e+03 8.71964e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.53349e+03 4.48137e-07 + + Step Time + 70700 70.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.14678e+01 1.57423e+02 4.72763e+01 3.85441e+01 -6.97072e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66840e+03 1.49776e+02 -1.83219e+02 -3.52096e+03 5.68714e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89819e+03 3.79277e+02 -6.51891e+03 9.53323e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.45789e+03 4.48405e-07 + + Step Time + 70800 70.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.73221e+01 1.87102e+02 4.66372e+01 3.89330e+01 -6.79281e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64517e+03 9.65898e+01 -1.83219e+02 -3.48382e+03 5.85852e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87384e+03 3.55133e+02 -6.51870e+03 8.92636e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.32130e+03 4.35906e-07 + + Step Time + 70900 70.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.71846e+01 1.86771e+02 4.46129e+01 3.62236e+01 -6.88171e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65959e+03 9.21123e+01 -1.83219e+02 -3.46510e+03 5.96190e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86826e+03 3.49656e+02 -6.51861e+03 8.78871e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.96060e+03 4.33018e-07 + + Step Time + 71000 71.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.40149e+01 1.68482e+02 5.11184e+01 3.68009e+01 -6.83856e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64679e+03 1.40607e+02 -1.83219e+02 -3.51462e+03 6.08871e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87956e+03 3.60902e+02 -6.51866e+03 9.07138e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.87748e+03 4.40794e-07 + + Step Time + 71100 71.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.59598e+01 1.92272e+02 4.47669e+01 2.96872e+01 -6.80784e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64676e+03 1.35565e+02 -1.83219e+02 -3.53807e+03 6.39748e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88263e+03 3.63810e+02 -6.51882e+03 9.14447e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.71557e+03 4.15963e-07 + + Step Time + 71200 71.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.96258e+01 1.86197e+02 4.61089e+01 4.01429e+01 -6.87978e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65709e+03 1.14144e+02 -1.83219e+02 -3.49420e+03 5.46381e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88053e+03 3.61772e+02 -6.51875e+03 9.09325e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.99532e+03 4.14282e-07 + + Step Time + 71300 71.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.25485e+01 1.71030e+02 4.65287e+01 3.88884e+01 -6.87558e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65682e+03 1.16828e+02 -1.83219e+02 -3.48784e+03 5.72120e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88172e+03 3.63047e+02 -6.51868e+03 9.12529e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.94791e+03 4.48452e-07 + + Step Time + 71400 71.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.13038e+01 1.88648e+02 4.51840e+01 3.56074e+01 -6.88241e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65727e+03 6.89600e+01 -1.83219e+02 -3.44141e+03 5.69585e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87212e+03 3.53374e+02 -6.51875e+03 8.88216e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.24016e+03 4.15285e-07 + + Step Time + 71500 71.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.57640e+01 1.69240e+02 4.56531e+01 3.73809e+01 -6.75962e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63784e+03 6.75239e+01 -1.83219e+02 -3.45144e+03 5.68058e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88689e+03 3.68361e+02 -6.51853e+03 9.25885e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.43854e+03 4.13618e-07 + + Step Time + 71600 71.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.71027e+01 1.61329e+02 5.30422e+01 4.10653e+01 -6.90539e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65846e+03 1.27868e+02 -1.83219e+02 -3.51650e+03 5.98738e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89480e+03 3.75815e+02 -6.51899e+03 9.44622e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.97120e+03 4.26341e-07 + + Step Time + 71700 71.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.63797e+01 1.69284e+02 5.59720e+01 4.24482e+01 -6.87653e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65529e+03 1.17078e+02 -1.83219e+02 -3.50498e+03 6.50292e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88417e+03 3.65427e+02 -6.51875e+03 9.18511e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.27174e+03 4.40666e-07 + + Step Time + 71800 71.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.87650e+01 1.70523e+02 4.02405e+01 3.40596e+01 -6.81851e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64505e+03 1.43498e+02 -1.83219e+02 -3.52854e+03 6.18813e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89466e+03 3.75726e+02 -6.51894e+03 9.44398e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.30481e+03 4.27925e-07 + + Step Time + 71900 71.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.54262e+01 1.69656e+02 5.05682e+01 4.31989e+01 -6.96625e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66648e+03 8.07181e+01 -1.83219e+02 -3.45938e+03 6.17609e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88472e+03 3.66014e+02 -6.51870e+03 9.19986e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.03729e+03 4.22654e-07 + + Step Time + 72000 72.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.01565e+01 1.69031e+02 4.74986e+01 3.59511e+01 -6.86127e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65609e+03 9.67848e+01 -1.83219e+02 -3.49088e+03 5.84982e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90913e+03 3.89745e+02 -6.51938e+03 9.79635e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.77344e+03 3.92617e-07 + + Step Time + 72100 72.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.44176e+01 1.66408e+02 4.07892e+01 3.20561e+01 -6.89291e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65935e+03 1.21003e+02 -1.83219e+02 -3.48195e+03 5.27017e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89404e+03 3.75123e+02 -6.51891e+03 9.42881e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.79235e+03 4.46056e-07 + + Step Time + 72200 72.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.99640e+01 1.71256e+02 5.00491e+01 3.96609e+01 -6.84886e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65017e+03 1.23732e+02 -1.83219e+02 -3.51822e+03 5.22485e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90155e+03 3.82465e+02 -6.51909e+03 9.61336e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.68352e+03 4.78239e-07 + + Step Time + 72300 72.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.20606e+01 2.02252e+02 3.96512e+01 2.74087e+01 -6.82870e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64804e+03 1.54167e+02 -1.83219e+02 -3.55626e+03 5.59219e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89288e+03 3.74035e+02 -6.51884e+03 9.40149e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.65477e+03 4.05651e-07 + + Step Time + 72400 72.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.79763e+01 1.61445e+02 4.48443e+01 3.50469e+01 -6.81352e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64680e+03 1.00149e+02 -1.83219e+02 -3.46342e+03 5.94673e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87131e+03 3.52529e+02 -6.51879e+03 8.86092e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.95692e+03 4.75134e-07 + + Step Time + 72500 72.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.23278e+01 1.70432e+02 4.83572e+01 3.70325e+01 -6.86262e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65057e+03 1.45185e+02 -1.83219e+02 -3.50953e+03 5.98898e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86696e+03 3.48144e+02 -6.51881e+03 8.75070e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.53577e+03 4.44949e-07 + + Step Time + 72600 72.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.67690e+01 2.02074e+02 4.42762e+01 3.46815e+01 -6.82094e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64619e+03 1.19427e+02 -1.83219e+02 -3.52507e+03 5.96996e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88438e+03 3.65459e+02 -6.51892e+03 9.18591e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.95208e+03 4.15149e-07 + + Step Time + 72700 72.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.95777e+01 1.93384e+02 4.56503e+01 3.23726e+01 -6.87460e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65632e+03 1.43722e+02 -1.83219e+02 -3.52615e+03 5.60145e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88185e+03 3.63283e+02 -6.51857e+03 9.13122e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.28945e+03 4.07316e-07 + + Step Time + 72800 72.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.56927e+01 1.55444e+02 4.84401e+01 3.92467e+01 -6.91063e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65753e+03 1.20209e+02 -1.83219e+02 -3.47681e+03 5.91065e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87633e+03 3.57337e+02 -6.51899e+03 8.98178e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.68270e+03 4.35113e-07 + + Step Time + 72900 72.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.88355e+01 1.74998e+02 4.37573e+01 3.52666e+01 -6.81345e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64392e+03 1.20990e+02 -1.83219e+02 -3.50776e+03 5.80682e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88980e+03 3.71173e+02 -6.51863e+03 9.32954e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.58776e+03 4.24751e-07 + + Step Time + 73000 73.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.96568e+01 1.75796e+02 4.78102e+01 3.72417e+01 -6.86232e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65436e+03 1.26184e+02 -1.83219e+02 -3.51076e+03 5.60316e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89248e+03 3.73669e+02 -6.51881e+03 9.39227e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.41716e+03 4.40698e-07 + + Step Time + 73100 73.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.37221e+01 1.56314e+02 5.09828e+01 4.18648e+01 -6.82328e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64485e+03 1.74073e+02 -1.83219e+02 -3.55509e+03 5.19337e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90109e+03 3.82168e+02 -6.51892e+03 9.60591e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.94823e+03 4.65784e-07 + + Step Time + 73200 73.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.89919e+01 1.78341e+02 4.68318e+01 3.94630e+01 -6.91037e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65920e+03 1.04514e+02 -1.83219e+02 -3.50025e+03 5.46110e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89682e+03 3.78269e+02 -6.51855e+03 9.50791e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.61446e+03 3.92851e-07 + + Step Time + 73300 73.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.87803e+01 1.87240e+02 4.59032e+01 3.77063e+01 -6.84369e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65045e+03 1.39150e+02 -1.83219e+02 -3.53764e+03 5.96452e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88973e+03 3.70969e+02 -6.51876e+03 9.32442e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.53127e+03 4.33034e-07 + + Step Time + 73400 73.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.52569e+01 1.77409e+02 4.95472e+01 3.45776e+01 -6.81920e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64602e+03 1.64322e+02 -1.83219e+02 -3.56802e+03 5.94109e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89355e+03 3.74690e+02 -6.51886e+03 9.41794e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.19998e+03 4.15845e-07 + + Step Time + 73500 73.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.64473e+01 1.87430e+02 3.78025e+01 2.64774e+01 -6.77599e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63987e+03 1.58389e+02 -1.83219e+02 -3.54204e+03 6.02431e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88511e+03 3.66402e+02 -6.51871e+03 9.20962e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.90841e+03 4.18700e-07 + + Step Time + 73600 73.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.10843e+01 1.65455e+02 6.44804e+01 4.70608e+01 -6.95077e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67318e+03 1.61945e+02 -1.83219e+02 -3.54040e+03 6.43637e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87936e+03 3.60478e+02 -6.51889e+03 9.06073e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.51259e+03 4.49033e-07 + + Step Time + 73700 73.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.27636e+01 1.80870e+02 4.09195e+01 3.56664e+01 -6.83484e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64743e+03 1.25939e+02 -1.83219e+02 -3.52330e+03 6.26599e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89196e+03 3.73335e+02 -6.51863e+03 9.38388e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.39659e+03 4.56552e-07 + + Step Time + 73800 73.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.90659e+01 1.63753e+02 4.80289e+01 3.54641e+01 -6.86186e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65353e+03 7.36680e+01 -1.83219e+02 -3.46701e+03 5.81657e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90248e+03 3.83718e+02 -6.51876e+03 9.64485e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.26815e+03 4.19927e-07 + + Step Time + 73900 73.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.43800e+01 1.86644e+02 4.57622e+01 3.50875e+01 -6.82966e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64942e+03 1.31218e+02 -1.83219e+02 -3.53492e+03 6.17332e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88956e+03 3.70634e+02 -6.51893e+03 9.31598e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.02198e+03 4.19574e-07 + + Step Time + 74000 74.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.53204e+01 1.83774e+02 4.50295e+01 3.56739e+01 -6.78367e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64216e+03 1.85317e+02 -1.83219e+02 -3.55704e+03 6.81692e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85592e+03 3.37309e+02 -6.51862e+03 8.47837e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.27140e+03 3.97559e-07 + + Step Time + 74100 74.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.34981e+01 1.69531e+02 4.02556e+01 3.28464e+01 -6.82369e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64996e+03 9.85052e+01 -1.83219e+02 -3.47465e+03 6.00495e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88997e+03 3.70954e+02 -6.51901e+03 9.32404e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.21819e+03 4.61344e-07 + + Step Time + 74200 74.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.63787e+01 1.68663e+02 4.89244e+01 3.69649e+01 -6.89745e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66117e+03 1.00863e+02 -1.83219e+02 -3.46048e+03 6.75057e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86247e+03 3.43706e+02 -6.51876e+03 8.63916e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.98660e+03 4.07056e-07 + + Step Time + 74300 74.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.66432e+01 1.76171e+02 4.39090e+01 3.17979e+01 -6.80989e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64638e+03 8.98885e+01 -1.83219e+02 -3.47678e+03 5.99922e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88479e+03 3.66229e+02 -6.51856e+03 9.20528e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.40090e+03 4.26853e-07 + + Step Time + 74400 74.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.71603e+01 1.60150e+02 5.34095e+01 4.30117e+01 -6.89509e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65791e+03 1.26291e+02 -1.83219e+02 -3.52077e+03 5.95455e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89922e+03 3.80221e+02 -6.51900e+03 9.55695e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.98971e+03 4.56444e-07 + + Step Time + 74500 74.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.69928e+01 1.69704e+02 4.98504e+01 3.99445e+01 -6.85528e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65596e+03 1.52120e+02 -1.83219e+02 -3.53928e+03 6.39522e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88275e+03 3.63904e+02 -6.51884e+03 9.14683e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.38367e+03 4.68501e-07 + + Step Time + 74600 74.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.80820e+01 1.80246e+02 5.27323e+01 4.05930e+01 -6.88047e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65545e+03 1.61165e+02 -1.83219e+02 -3.56254e+03 6.20897e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88318e+03 3.64843e+02 -6.51834e+03 9.17044e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.15012e+03 4.61467e-07 + + Step Time + 74700 74.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.98938e+01 1.70940e+02 4.74261e+01 3.58943e+01 -6.88921e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65645e+03 1.71262e+02 -1.83219e+02 -3.54280e+03 5.70930e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87685e+03 3.58121e+02 -6.51873e+03 9.00147e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.38838e+03 4.08232e-07 + + Step Time + 74800 74.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.53328e+01 1.66720e+02 4.78013e+01 3.15433e+01 -6.76616e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64040e+03 1.65154e+02 -1.83219e+02 -3.56542e+03 5.99724e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89928e+03 3.80498e+02 -6.51878e+03 9.56393e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.71396e+03 4.43949e-07 + + Step Time + 74900 74.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.96640e+01 1.67434e+02 5.73287e+01 4.69652e+01 -6.92846e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66110e+03 2.12884e+02 -1.83219e+02 -3.58586e+03 5.84426e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86439e+03 3.45715e+02 -6.51867e+03 8.68966e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.16607e+03 4.13959e-07 + + Step Time + 75000 75.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.77406e+01 1.70926e+02 4.71915e+01 3.71836e+01 -6.86408e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65634e+03 1.29281e+02 -1.83219e+02 -3.49105e+03 5.74138e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86773e+03 3.49201e+02 -6.51853e+03 8.77728e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.00376e+03 4.39288e-07 + + Step Time + 75100 75.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.46304e+01 1.61870e+02 4.37987e+01 2.73810e+01 -6.83246e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64976e+03 1.35821e+02 -1.83219e+02 -3.49167e+03 5.80536e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87992e+03 3.61149e+02 -6.51878e+03 9.07759e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.85522e+03 4.21903e-07 + + Step Time + 75200 75.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.32535e+01 1.76125e+02 4.50854e+01 3.63353e+01 -6.84730e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64841e+03 1.62134e+02 -1.83219e+02 -3.55399e+03 6.55505e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88399e+03 3.65195e+02 -6.51879e+03 9.17928e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.48572e+03 4.37939e-07 + + Step Time + 75300 75.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.48892e+01 1.78598e+02 5.14856e+01 4.25718e+01 -6.90116e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66543e+03 1.48705e+02 -1.83219e+02 -3.55004e+03 5.59515e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90338e+03 3.84440e+02 -6.51894e+03 9.66302e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.26497e+03 3.96334e-07 + + Step Time + 75400 75.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.96743e+01 1.72300e+02 4.05084e+01 2.93600e+01 -6.76592e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63672e+03 1.08205e+02 -1.83219e+02 -3.50014e+03 5.93662e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89743e+03 3.78435e+02 -6.51900e+03 9.51207e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.41790e+03 4.51303e-07 + + Step Time + 75500 75.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.94052e+01 1.86078e+02 4.28939e+01 2.94784e+01 -6.76483e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63608e+03 1.41641e+02 -1.83219e+02 -3.53612e+03 6.17733e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88091e+03 3.62098e+02 -6.51881e+03 9.10143e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.84705e+03 4.36520e-07 + + Step Time + 75600 75.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.49125e+01 1.53136e+02 6.13712e+01 4.58503e+01 -6.91155e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66385e+03 1.37862e+02 -1.83219e+02 -3.51484e+03 6.19755e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88371e+03 3.64652e+02 -6.51906e+03 9.16564e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.51575e+03 4.32138e-07 + + Step Time + 75700 75.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.73600e+01 1.66530e+02 5.08272e+01 3.47459e+01 -6.80443e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64212e+03 1.00203e+02 -1.83219e+02 -3.48089e+03 6.20634e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88129e+03 3.62305e+02 -6.51899e+03 9.10664e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.67871e+03 4.59507e-07 + + Step Time + 75800 75.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.97469e+01 1.52987e+02 4.28301e+01 3.02249e+01 -6.71836e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.62841e+03 9.74599e+01 -1.83219e+02 -3.46552e+03 5.83808e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88223e+03 3.63137e+02 -6.51910e+03 9.12755e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.56535e+03 4.49629e-07 + + Step Time + 75900 75.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.02604e+01 1.59729e+02 5.84321e+01 4.52504e+01 -6.97867e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67303e+03 1.80707e+02 -1.83219e+02 -3.56043e+03 5.69432e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90233e+03 3.83535e+02 -6.51880e+03 9.64026e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.42893e+03 4.38759e-07 + + Step Time + 76000 76.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.35491e+01 1.79430e+02 4.34311e+01 3.72222e+01 -6.81507e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64356e+03 2.35767e+02 -1.83219e+02 -3.64637e+03 6.30536e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89751e+03 3.78538e+02 -6.51897e+03 9.51466e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.16738e+03 4.25248e-07 + + Step Time + 76100 76.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.13963e+01 1.88819e+02 4.69195e+01 3.54611e+01 -6.83051e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64473e+03 1.77212e+02 -1.83219e+02 -3.57003e+03 5.96035e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87540e+03 3.56667e+02 -6.51874e+03 8.96492e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.06870e+03 4.41258e-07 + + Step Time + 76200 76.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.94735e+01 1.77028e+02 4.88576e+01 3.56274e+01 -6.82148e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64934e+03 1.49422e+02 -1.83219e+02 -3.52828e+03 6.18971e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87535e+03 3.56375e+02 -6.51898e+03 8.95759e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.58159e+03 4.82991e-07 + + Step Time + 76300 76.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.15924e+01 1.57365e+02 4.94133e+01 3.89583e+01 -6.85889e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65121e+03 1.60221e+02 -1.83219e+02 -3.53024e+03 6.02635e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88372e+03 3.64839e+02 -6.51888e+03 9.17034e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.03448e+03 4.33197e-07 + + Step Time + 76400 76.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.21646e+01 1.81163e+02 4.98062e+01 4.07063e+01 -6.86512e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65515e+03 1.47580e+02 -1.83219e+02 -3.56368e+03 6.04682e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90703e+03 3.87883e+02 -6.51915e+03 9.74955e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.91026e+03 4.39657e-07 + + Step Time + 76500 76.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.04068e+01 1.73352e+02 4.20989e+01 3.21282e+01 -6.78673e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64164e+03 1.17972e+02 -1.83219e+02 -3.51002e+03 6.20243e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88368e+03 3.64860e+02 -6.51882e+03 9.17085e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.41166e+03 4.02301e-07 + + Step Time + 76600 76.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.86308e+01 1.59633e+02 4.71477e+01 3.50238e+01 -6.80901e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64373e+03 1.04014e+02 -1.83219e+02 -3.47701e+03 5.77695e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88855e+03 3.69733e+02 -6.51882e+03 9.29334e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.67572e+03 4.45803e-07 + + Step Time + 76700 76.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.61448e+01 1.79147e+02 4.99809e+01 4.04558e+01 -6.89771e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65573e+03 1.06396e+02 -1.83219e+02 -3.50667e+03 5.75273e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89287e+03 3.73800e+02 -6.51907e+03 9.39556e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.77210e+03 4.56012e-07 + + Step Time + 76800 76.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.44454e+01 1.61104e+02 4.77198e+01 3.67622e+01 -6.79504e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64154e+03 1.43123e+02 -1.83219e+02 -3.52357e+03 6.04834e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88149e+03 3.62774e+02 -6.51871e+03 9.11844e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.03680e+03 4.37230e-07 + + Step Time + 76900 76.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.78809e+01 1.77544e+02 4.71278e+01 3.38872e+01 -6.82779e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64712e+03 1.95527e+02 -1.83219e+02 -3.58408e+03 6.07927e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87849e+03 3.59697e+02 -6.51879e+03 9.04108e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.16838e+03 4.05007e-07 + + Step Time + 77000 77.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.49937e+01 1.77838e+02 4.56674e+01 3.74068e+01 -6.88444e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65540e+03 1.75907e+02 -1.83219e+02 -3.57971e+03 6.14244e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90198e+03 3.83035e+02 -6.51894e+03 9.62770e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.11486e+03 4.42088e-07 + + Step Time + 77100 77.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.35351e+01 1.71214e+02 4.82464e+01 3.79631e+01 -6.80565e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64385e+03 1.53777e+02 -1.83219e+02 -3.54444e+03 5.45200e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88906e+03 3.70479e+02 -6.51858e+03 9.31209e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.83219e+03 4.52146e-07 + + Step Time + 77200 77.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.96062e+01 1.71888e+02 4.88397e+01 3.68638e+01 -6.90683e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65891e+03 1.21157e+02 -1.83219e+02 -3.52107e+03 6.05896e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90116e+03 3.82262e+02 -6.51890e+03 9.60827e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.95878e+03 4.19356e-07 + + Step Time + 77300 77.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.27967e+01 1.70622e+02 4.86552e+01 3.93884e+01 -6.84555e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64941e+03 1.41232e+02 -1.83219e+02 -3.53231e+03 6.35680e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88552e+03 3.66672e+02 -6.51885e+03 9.21641e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.09289e+03 4.12458e-07 + + Step Time + 77400 77.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.33880e+01 1.76927e+02 3.37470e+01 2.29350e+01 -6.77822e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63989e+03 2.02173e+02 -1.83219e+02 -3.57488e+03 6.20887e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88351e+03 3.64497e+02 -6.51901e+03 9.16173e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.09187e+03 4.40730e-07 + + Step Time + 77500 77.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.05393e+01 1.81434e+02 5.75919e+01 4.68523e+01 -6.89721e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65759e+03 1.85045e+02 -1.83219e+02 -3.61232e+03 6.11370e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90742e+03 3.88576e+02 -6.51885e+03 9.76697e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.16812e+03 3.97027e-07 + + Step Time + 77600 77.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.41161e+01 1.66417e+02 3.89062e+01 3.31680e+01 -6.82838e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64547e+03 1.64760e+02 -1.83219e+02 -3.55178e+03 6.46052e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89532e+03 3.76430e+02 -6.51889e+03 9.46167e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.02145e+03 4.41274e-07 + + Step Time + 77700 77.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.21951e+01 1.80975e+02 5.06390e+01 3.66320e+01 -6.82429e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64535e+03 2.00328e+02 -1.83219e+02 -3.61101e+03 5.77493e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89788e+03 3.79088e+02 -6.51879e+03 9.52848e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.37315e+03 4.04502e-07 + + Step Time + 77800 77.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.15002e+01 1.69234e+02 4.71805e+01 3.55299e+01 -6.86734e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65810e+03 1.83648e+02 -1.83219e+02 -3.57199e+03 6.09069e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89218e+03 3.73386e+02 -6.51880e+03 9.38516e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.60709e+03 4.17182e-07 + + Step Time + 77900 77.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.73764e+01 1.57609e+02 4.48580e+01 3.43790e+01 -6.77771e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63991e+03 1.54749e+02 -1.83219e+02 -3.56184e+03 5.73824e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.91539e+03 3.96767e+02 -6.51863e+03 9.97286e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.93700e+03 3.93961e-07 + + Step Time + 78000 78.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.59009e+01 1.79149e+02 4.18263e+01 3.18209e+01 -6.80024e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64293e+03 1.47630e+02 -1.83219e+02 -3.56185e+03 5.91013e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90936e+03 3.90690e+02 -6.51867e+03 9.82011e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.45968e+03 4.53516e-07 + + Step Time + 78100 78.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.09400e+01 1.73705e+02 4.61986e+01 3.39743e+01 -6.82727e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65336e+03 1.25765e+02 -1.83219e+02 -3.50439e+03 6.05229e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88669e+03 3.67834e+02 -6.51886e+03 9.24562e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.95357e+03 4.30372e-07 + + Step Time + 78200 78.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.79631e+01 1.74381e+02 4.83710e+01 3.41022e+01 -6.84322e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64818e+03 1.39568e+02 -1.83219e+02 -3.52748e+03 6.15284e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87982e+03 3.60817e+02 -6.51900e+03 9.06924e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.14515e+03 4.46514e-07 + + Step Time + 78300 78.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.32940e+01 1.89101e+02 4.25439e+01 2.76090e+01 -6.76045e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63482e+03 1.90032e+02 -1.83219e+02 -3.60986e+03 5.99801e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90209e+03 3.83135e+02 -6.51896e+03 9.63022e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.75916e+03 4.40122e-07 + + Step Time + 78400 78.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.97269e+01 1.76027e+02 4.11271e+01 3.03178e+01 -6.80673e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65129e+03 1.68198e+02 -1.83219e+02 -3.54892e+03 6.24803e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88235e+03 3.63786e+02 -6.51856e+03 9.14386e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.96647e+03 4.35841e-07 + + Step Time + 78500 78.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.21991e+01 1.82792e+02 4.40463e+01 3.49001e+01 -6.86270e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65410e+03 1.66167e+02 -1.83219e+02 -3.55262e+03 5.70613e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88963e+03 3.71103e+02 -6.51853e+03 9.32777e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.82324e+03 4.40250e-07 + + Step Time + 78600 78.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.20630e+01 1.96638e+02 5.91809e+01 4.39583e+01 -6.91808e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66378e+03 1.95575e+02 -1.83219e+02 -3.62373e+03 6.10358e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89919e+03 3.80506e+02 -6.51868e+03 9.56413e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.82192e+03 4.59400e-07 + + Step Time + 78700 78.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.92117e+01 1.64874e+02 3.95746e+01 2.72851e+01 -6.76428e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63983e+03 1.68725e+02 -1.83219e+02 -3.55636e+03 5.99642e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90654e+03 3.87465e+02 -6.51907e+03 9.73905e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.04717e+03 4.54649e-07 + + Step Time + 78800 78.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.91810e+01 1.79569e+02 4.82862e+01 4.00508e+01 -6.85188e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65100e+03 1.37079e+02 -1.83219e+02 -3.56122e+03 6.28258e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90530e+03 3.86487e+02 -6.51881e+03 9.71446e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.42439e+03 4.77502e-07 + + Step Time + 78900 78.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.10210e+01 1.86239e+02 5.26227e+01 4.42654e+01 -6.82115e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64816e+03 1.70357e+02 -1.83219e+02 -3.58295e+03 6.15343e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88511e+03 3.66738e+02 -6.51837e+03 9.21806e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.42158e+03 4.25314e-07 + + Step Time + 79000 79.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.04066e+01 1.85131e+02 4.95369e+01 3.65444e+01 -6.97137e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67426e+03 1.50142e+02 -1.83219e+02 -3.55575e+03 5.88484e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90959e+03 3.90493e+02 -6.51910e+03 9.81514e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.69718e+03 4.43330e-07 + + Step Time + 79100 79.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.65937e+01 1.85057e+02 3.76432e+01 3.15242e+01 -6.66974e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.62306e+03 1.49056e+02 -1.83219e+02 -3.54892e+03 6.88237e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87317e+03 3.54611e+02 -6.51856e+03 8.91325e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.53786e+03 4.65860e-07 + + Step Time + 79200 79.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.35751e+01 1.94620e+02 5.66105e+01 4.27782e+01 -6.96061e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67045e+03 1.33242e+02 -1.83219e+02 -3.56420e+03 6.34952e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.91051e+03 3.91605e+02 -6.51890e+03 9.84312e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.07079e+03 3.93550e-07 + + Step Time + 79300 79.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.76290e+01 1.67168e+02 3.99878e+01 2.97699e+01 -6.72219e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63493e+03 1.82423e+02 -1.83219e+02 -3.57904e+03 6.26582e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90427e+03 3.85299e+02 -6.51897e+03 9.68461e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.72422e+03 4.33717e-07 + + Step Time + 79400 79.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.68153e+01 1.86168e+02 4.37912e+01 2.83164e+01 -6.77336e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63816e+03 1.98333e+02 -1.83219e+02 -3.60829e+03 5.83451e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89468e+03 3.75763e+02 -6.51892e+03 9.44491e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.41394e+03 4.42279e-07 + + Step Time + 79500 79.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.70677e+01 1.88936e+02 5.30541e+01 4.35105e+01 -6.88860e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66359e+03 1.45111e+02 -1.83219e+02 -3.56321e+03 6.13817e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89785e+03 3.78948e+02 -6.51890e+03 9.52497e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.57303e+03 4.14911e-07 + + Step Time + 79600 79.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.09669e+01 1.60253e+02 5.91518e+01 4.20890e+01 -6.89108e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66331e+03 1.29554e+02 -1.83219e+02 -3.51469e+03 6.06469e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89544e+03 3.76630e+02 -6.51881e+03 9.46669e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.89719e+03 4.53796e-07 + + Step Time + 79700 79.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.49042e+01 1.83510e+02 3.93762e+01 2.98400e+01 -6.78457e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64309e+03 1.78561e+02 -1.83219e+02 -3.58513e+03 6.42501e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89778e+03 3.78550e+02 -6.51923e+03 9.51496e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.35205e+03 4.19373e-07 + + Step Time + 79800 79.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.28977e+01 1.75456e+02 5.68076e+01 4.02286e+01 -6.88681e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66312e+03 1.63385e+02 -1.83219e+02 -3.56366e+03 5.96128e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89850e+03 3.79536e+02 -6.51896e+03 9.53974e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.03561e+03 4.56784e-07 + + Step Time + 79900 79.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.79368e+01 1.70895e+02 5.39225e+01 4.44612e+01 -6.89399e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65631e+03 1.10481e+02 -1.83219e+02 -3.51098e+03 6.08620e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88884e+03 3.70152e+02 -6.51869e+03 9.30388e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.81149e+03 4.36875e-07 + + Step Time + 80000 80.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.32837e+01 1.76220e+02 5.48855e+01 3.99937e+01 -6.87634e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66134e+03 1.18273e+02 -1.83219e+02 -3.50901e+03 6.00152e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88777e+03 3.69281e+02 -6.51849e+03 9.28198e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.30977e+03 4.55377e-07 + + Step Time + 80100 80.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.28531e+01 1.78860e+02 4.77422e+01 3.63604e+01 -6.83035e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65321e+03 1.70636e+02 -1.83219e+02 -3.60380e+03 5.41193e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.92649e+03 4.07351e+02 -6.51914e+03 1.02389e+02 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.73987e+03 4.44616e-07 + + Step Time + 80200 80.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.14110e+01 1.94849e+02 5.16572e+01 3.38169e+01 -6.83113e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64593e+03 2.18422e+02 -1.83219e+02 -3.63021e+03 6.16099e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88442e+03 3.66066e+02 -6.51835e+03 9.20118e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.63132e+03 4.14589e-07 + + Step Time + 80300 80.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.50420e+01 1.71834e+02 5.90122e+01 4.74637e+01 -6.86917e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66121e+03 1.78727e+02 -1.83219e+02 -3.56243e+03 5.39523e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87770e+03 3.59279e+02 -6.51842e+03 9.03057e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.67968e+03 4.32611e-07 + + Step Time + 80400 80.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.35624e+01 1.77212e+02 4.62792e+01 3.43370e+01 -6.84408e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65084e+03 1.70483e+02 -1.83219e+02 -3.57389e+03 5.76728e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90525e+03 3.86392e+02 -6.51886e+03 9.71207e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.33867e+03 4.50663e-07 + + Step Time + 80500 80.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.40896e+01 1.98219e+02 4.76465e+01 3.77261e+01 -6.83766e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64598e+03 1.99541e+02 -1.83219e+02 -3.62738e+03 5.96670e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89652e+03 3.78110e+02 -6.51841e+03 9.50391e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.94482e+03 4.80695e-07 + + Step Time + 80600 80.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.70013e+01 1.84474e+02 4.93387e+01 4.23425e+01 -6.83187e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65390e+03 1.38827e+02 -1.83219e+02 -3.53323e+03 6.01097e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88509e+03 3.66667e+02 -6.51843e+03 9.21627e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.37931e+03 3.90078e-07 + + Step Time + 80700 80.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.99261e+01 1.71556e+02 5.16760e+01 3.73344e+01 -6.91707e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65910e+03 1.22193e+02 -1.83219e+02 -3.52419e+03 6.18106e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89893e+03 3.80172e+02 -6.51875e+03 9.55573e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.53278e+03 4.25762e-07 + + Step Time + 80800 80.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.85111e+01 1.79297e+02 5.48145e+01 4.33993e+01 -6.86830e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65380e+03 1.48799e+02 -1.83219e+02 -3.54339e+03 6.28066e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87964e+03 3.61258e+02 -6.51838e+03 9.08033e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.56320e+03 4.48011e-07 + + Step Time + 80900 80.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.66591e+01 1.81680e+02 5.01010e+01 3.19848e+01 -6.80990e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64799e+03 1.59764e+02 -1.83219e+02 -3.58600e+03 6.46884e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90914e+03 3.90445e+02 -6.51870e+03 9.81395e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.67682e+03 4.53283e-07 + + Step Time + 81000 81.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.00458e+01 1.83187e+02 6.52301e+01 4.52085e+01 -6.93114e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66467e+03 1.26924e+02 -1.83219e+02 -3.54162e+03 5.99844e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89585e+03 3.77068e+02 -6.51879e+03 9.47771e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.25278e+03 4.80196e-07 + + Step Time + 81100 81.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.51308e+01 1.67320e+02 4.88153e+01 3.63651e+01 -6.83840e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64794e+03 1.88846e+02 -1.83219e+02 -3.58770e+03 5.79323e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90129e+03 3.82355e+02 -6.51894e+03 9.61059e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.96750e+03 4.46435e-07 + + Step Time + 81200 81.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.91940e+01 1.91295e+02 3.66889e+01 2.72000e+01 -6.81095e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64800e+03 1.53726e+02 -1.83219e+02 -3.55251e+03 5.16662e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.91077e+03 3.91937e+02 -6.51883e+03 9.85146e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.98630e+03 4.68245e-07 + + Step Time + 81300 81.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.19089e+01 2.08895e+02 3.52764e+01 2.69870e+01 -6.77889e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63809e+03 1.91739e+02 -1.83219e+02 -3.61956e+03 5.76995e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90514e+03 3.86612e+02 -6.51853e+03 9.71760e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.13761e+03 4.62915e-07 + + Step Time + 81400 81.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.80786e+01 1.68580e+02 5.33314e+01 3.93019e+01 -6.94381e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66439e+03 1.78871e+02 -1.83219e+02 -3.57840e+03 5.80377e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90675e+03 3.87661e+02 -6.51909e+03 9.74398e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.51262e+03 4.66994e-07 + + Step Time + 81500 81.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.91141e+01 1.78571e+02 3.64485e+01 3.06096e+01 -6.73244e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63573e+03 1.56288e+02 -1.83219e+02 -3.56095e+03 5.99525e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90565e+03 3.87122e+02 -6.51853e+03 9.73043e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.85716e+03 4.38341e-07 + + Step Time + 81600 81.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.40360e+01 1.80808e+02 4.51519e+01 3.29527e+01 -6.91265e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65973e+03 1.07860e+02 -1.83219e+02 -3.51019e+03 5.98201e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89943e+03 3.80614e+02 -6.51881e+03 9.56684e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.09369e+03 4.37971e-07 + + Step Time + 81700 81.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.92454e+01 1.66943e+02 5.96863e+01 4.08560e+01 -6.80070e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64443e+03 1.15908e+02 -1.83219e+02 -3.53316e+03 5.86173e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90636e+03 3.87348e+02 -6.51901e+03 9.73610e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.80509e+03 4.05425e-07 + + Step Time + 81800 81.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.09015e+01 1.84582e+02 4.63501e+01 3.32220e+01 -6.95971e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66806e+03 1.79191e+02 -1.83219e+02 -3.56433e+03 5.92409e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88908e+03 3.70279e+02 -6.51880e+03 9.30708e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -8.87833e+02 4.21769e-07 + + Step Time + 81900 81.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.57839e+01 1.57348e+02 5.50545e+01 4.38536e+01 -6.80984e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64601e+03 2.22464e+02 -1.83219e+02 -3.64623e+03 6.14828e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.92628e+03 4.07347e+02 -6.51893e+03 1.02388e+02 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.35343e+03 4.29126e-07 + + Step Time + 82000 82.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.48318e+01 1.93424e+02 4.73643e+01 3.56971e+01 -6.87239e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65538e+03 2.32808e+02 -1.83219e+02 -3.67876e+03 6.15816e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.92852e+03 4.09621e+02 -6.51890e+03 1.02960e+02 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.95736e+02 4.37842e-07 + + Step Time + 82100 82.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.60056e+01 1.71941e+02 4.30594e+01 3.75980e+01 -6.81363e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64207e+03 1.83725e+02 -1.83219e+02 -3.58788e+03 6.09307e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90672e+03 3.87867e+02 -6.51886e+03 9.74914e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.91131e+03 4.66752e-07 + + Step Time + 82200 82.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.57890e+01 1.59761e+02 6.27710e+01 4.42227e+01 -6.90505e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66383e+03 1.04478e+02 -1.83219e+02 -3.49871e+03 5.73400e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89830e+03 3.79449e+02 -6.51885e+03 9.53757e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.59425e+03 4.15896e-07 + + Step Time + 82300 82.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.81727e+01 2.05410e+02 4.61831e+01 3.73681e+01 -6.87143e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65173e+03 1.28015e+02 -1.83219e+02 -3.54798e+03 5.41126e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90054e+03 3.81755e+02 -6.51878e+03 9.59553e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.60672e+03 4.30765e-07 + + Step Time + 82400 82.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.56345e+01 1.63107e+02 5.84441e+01 4.24046e+01 -6.81406e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64852e+03 1.38915e+02 -1.83219e+02 -3.53141e+03 6.36463e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88780e+03 3.69159e+02 -6.51865e+03 9.27893e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.98546e+03 4.39256e-07 + + Step Time + 82500 82.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.03725e+01 1.50412e+02 4.91346e+01 3.62565e+01 -6.88757e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65417e+03 1.02503e+02 -1.83219e+02 -3.47573e+03 6.56314e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89570e+03 3.76419e+02 -6.51928e+03 9.46140e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.13440e+03 4.28221e-07 + + Step Time + 82600 82.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.48339e+01 1.79724e+02 6.04596e+01 4.90513e+01 -6.87211e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65551e+03 1.27056e+02 -1.83219e+02 -3.56526e+03 6.57579e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90398e+03 3.85217e+02 -6.51876e+03 9.68254e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.60829e+03 4.57847e-07 + + Step Time + 82700 82.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.79191e+01 1.72443e+02 4.70553e+01 3.63957e+01 -6.90716e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66607e+03 1.77819e+02 -1.83219e+02 -3.54942e+03 5.89500e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88503e+03 3.66091e+02 -6.51894e+03 9.20180e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.95659e+03 4.50444e-07 + + Step Time + 82800 82.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.80831e+01 1.63232e+02 4.66010e+01 3.69180e+01 -6.83687e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64494e+03 1.77597e+02 -1.83219e+02 -3.58261e+03 5.71095e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90806e+03 3.89354e+02 -6.51871e+03 9.78653e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.15634e+03 4.52053e-07 + + Step Time + 82900 82.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.57506e+01 1.86607e+02 4.20014e+01 3.73707e+01 -6.82604e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64794e+03 1.62251e+02 -1.83219e+02 -3.58058e+03 5.86437e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90594e+03 3.87301e+02 -6.51863e+03 9.73491e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.72091e+03 4.38646e-07 + + Step Time + 83000 83.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.07049e+01 1.57379e+02 5.55709e+01 4.18714e+01 -6.86063e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65448e+03 1.69903e+02 -1.83219e+02 -3.53349e+03 6.25319e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87009e+03 3.51262e+02 -6.51883e+03 8.82907e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.75244e+03 4.28370e-07 + + Step Time + 83100 83.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.60656e+01 1.68640e+02 4.56681e+01 3.57119e+01 -6.88315e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65063e+03 1.49184e+02 -1.83219e+02 -3.53322e+03 5.72681e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90141e+03 3.82588e+02 -6.51882e+03 9.61647e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.06614e+03 4.00386e-07 + + Step Time + 83200 83.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.61601e+01 1.87573e+02 3.87336e+01 2.91039e+01 -6.75203e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63967e+03 1.75519e+02 -1.83219e+02 -3.57942e+03 5.49619e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90701e+03 3.87957e+02 -6.51905e+03 9.75140e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.44787e+03 4.06848e-07 + + Step Time + 83300 83.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.54638e+01 1.77355e+02 4.76336e+01 3.80318e+01 -6.94695e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66918e+03 1.72363e+02 -1.83219e+02 -3.57516e+03 5.52483e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.91842e+03 3.99602e+02 -6.51881e+03 1.00441e+02 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.87948e+03 4.67265e-07 + + Step Time + 83400 83.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.29882e+01 1.63833e+02 5.43925e+01 4.09418e+01 -6.90209e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65915e+03 1.55160e+02 -1.83219e+02 -3.53676e+03 5.77434e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89097e+03 3.72248e+02 -6.51872e+03 9.35657e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.66045e+03 4.07990e-07 + + Step Time + 83500 83.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.51231e+01 1.85275e+02 6.06991e+01 4.05068e+01 -6.95431e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67373e+03 1.58227e+02 -1.83219e+02 -3.55891e+03 6.06444e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89234e+03 3.73704e+02 -6.51863e+03 9.39315e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.14179e+03 4.71739e-07 + + Step Time + 83600 83.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.60427e+01 1.64138e+02 5.21585e+01 3.60622e+01 -6.91370e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65561e+03 1.48179e+02 -1.83219e+02 -3.53259e+03 6.40172e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88773e+03 3.68883e+02 -6.51885e+03 9.27198e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.14433e+03 4.27760e-07 + + Step Time + 83700 83.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.96613e+01 1.76689e+02 3.37244e+01 2.37013e+01 -6.71959e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63161e+03 1.40282e+02 -1.83219e+02 -3.51262e+03 6.40191e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87609e+03 3.57514e+02 -6.51858e+03 8.98622e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.54335e+03 4.43933e-07 + + Step Time + 83800 83.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.30039e+01 1.73213e+02 5.90720e+01 4.53294e+01 -6.95655e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66976e+03 1.56533e+02 -1.83219e+02 -3.56616e+03 5.84059e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.91055e+03 3.91507e+02 -6.51904e+03 9.84065e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.59938e+03 4.12236e-07 + + Step Time + 83900 83.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.38585e+01 1.61878e+02 5.89341e+01 4.31056e+01 -6.88197e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66166e+03 2.01875e+02 -1.83219e+02 -3.59475e+03 5.54583e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.91140e+03 3.92229e+02 -6.51917e+03 9.85878e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.53321e+03 4.30929e-07 + + Step Time + 84000 84.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.47751e+01 1.89291e+02 3.45555e+01 2.93650e+01 -6.80055e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64244e+03 1.72743e+02 -1.83219e+02 -3.55818e+03 5.80903e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88181e+03 3.62882e+02 -6.51893e+03 9.12114e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.81509e+03 4.18599e-07 + + Step Time + 84100 84.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.30590e+01 1.77030e+02 5.76801e+01 4.53639e+01 -6.90488e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65684e+03 1.76272e+02 -1.83219e+02 -3.57356e+03 6.17531e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88937e+03 3.70494e+02 -6.51888e+03 9.31248e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.37220e+03 4.25364e-07 + + Step Time + 84200 84.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.03464e+01 1.67915e+02 4.67498e+01 3.09527e+01 -6.81630e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64945e+03 1.35846e+02 -1.83219e+02 -3.51537e+03 5.71169e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88593e+03 3.66954e+02 -6.51897e+03 9.22351e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.61101e+03 4.31534e-07 + + Step Time + 84300 84.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.70021e+01 1.71278e+02 6.09383e+01 4.03560e+01 -6.89550e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65868e+03 2.25126e+02 -1.83219e+02 -3.62856e+03 5.90880e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89357e+03 3.74795e+02 -6.51878e+03 9.42057e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.53731e+03 3.96761e-07 + + Step Time + 84400 84.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.15922e+01 1.86101e+02 4.23090e+01 2.79405e+01 -6.83208e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64605e+03 1.76825e+02 -1.83219e+02 -3.58073e+03 6.13246e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90074e+03 3.81995e+02 -6.51875e+03 9.60156e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.55690e+03 4.54587e-07 + + Step Time + 84500 84.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.74288e+01 1.82336e+02 3.75100e+01 2.96435e+01 -6.77718e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64382e+03 1.26248e+02 -1.83219e+02 -3.51429e+03 5.67138e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89822e+03 3.79400e+02 -6.51883e+03 9.53632e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.68044e+03 4.15947e-07 + + Step Time + 84600 84.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.67001e+01 1.66148e+02 5.68753e+01 4.05830e+01 -7.00273e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67164e+03 1.55514e+02 -1.83219e+02 -3.53550e+03 6.05170e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89103e+03 3.72205e+02 -6.51883e+03 9.35547e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.70939e+03 4.37681e-07 + + Step Time + 84700 84.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.67684e+01 1.93066e+02 4.69785e+01 3.44217e+01 -6.76975e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64022e+03 1.78513e+02 -1.83219e+02 -3.58957e+03 5.79474e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89208e+03 3.73341e+02 -6.51874e+03 9.38404e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.17193e+03 4.20749e-07 + + Step Time + 84800 84.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.50124e+01 1.73937e+02 4.63286e+01 3.54596e+01 -6.88556e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65715e+03 1.93800e+02 -1.83219e+02 -3.58685e+03 5.88204e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90075e+03 3.81718e+02 -6.51903e+03 9.59459e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.45429e+03 4.04049e-07 + + Step Time + 84900 84.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.04934e+01 1.59286e+02 5.21451e+01 4.03201e+01 -6.83891e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65221e+03 1.32680e+02 -1.83219e+02 -3.50119e+03 6.22733e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87625e+03 3.57824e+02 -6.51843e+03 8.99401e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.67802e+03 4.34837e-07 + + Step Time + 85000 85.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.05572e+01 1.78912e+02 3.60291e+01 2.85598e+01 -6.79084e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63849e+03 1.25859e+02 -1.83219e+02 -3.53169e+03 5.55985e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.91467e+03 3.95866e+02 -6.51880e+03 9.95020e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.96559e+03 4.38855e-07 + + Step Time + 85100 85.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.64484e+01 1.74288e+02 4.98022e+01 4.31357e+01 -6.94014e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66434e+03 1.38127e+02 -1.83219e+02 -3.53186e+03 6.11679e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89339e+03 3.74703e+02 -6.51869e+03 9.41826e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.01633e+03 4.12970e-07 + + Step Time + 85200 85.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.73965e+01 1.69334e+02 4.78048e+01 4.15567e+01 -6.82317e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64406e+03 1.21778e+02 -1.83219e+02 -3.52038e+03 5.88338e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89778e+03 3.78856e+02 -6.51892e+03 9.52264e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.24304e+03 4.14911e-07 + + Step Time + 85300 85.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.26989e+01 1.68940e+02 5.03438e+01 4.20446e+01 -6.94908e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66521e+03 1.33449e+02 -1.83219e+02 -3.48888e+03 5.67959e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86999e+03 3.51471e+02 -6.51851e+03 8.83432e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.30452e+03 4.32154e-07 + + Step Time + 85400 85.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.73990e+01 1.65689e+02 4.12829e+01 3.84187e+01 -6.83131e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65288e+03 1.11281e+02 -1.83219e+02 -3.50330e+03 6.02779e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.91188e+03 3.92709e+02 -6.51917e+03 9.87084e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.04484e+03 4.52240e-07 + + Step Time + 85500 85.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.65402e+01 1.81881e+02 5.09357e+01 4.39472e+01 -6.83825e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64648e+03 1.45341e+02 -1.83219e+02 -3.57619e+03 5.75863e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90649e+03 3.88104e+02 -6.51839e+03 9.75510e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.83445e+03 4.87263e-07 + + Step Time + 85600 85.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.42135e+01 1.78739e+02 5.01561e+01 3.52501e+01 -6.89030e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66213e+03 2.42921e+02 -1.83219e+02 -3.63007e+03 6.48150e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88621e+03 3.67462e+02 -6.51875e+03 9.23625e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.13103e+03 4.04590e-07 + + Step Time + 85700 85.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.58848e+01 1.81910e+02 4.86124e+01 3.79137e+01 -6.84923e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65377e+03 1.87230e+02 -1.83219e+02 -3.59636e+03 6.00847e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89856e+03 3.79714e+02 -6.51884e+03 9.54423e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.02289e+03 4.24335e-07 + + Step Time + 85800 85.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.63156e+01 1.71593e+02 4.88601e+01 4.22912e+01 -6.86476e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64918e+03 1.36121e+02 -1.83219e+02 -3.52743e+03 6.45888e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88692e+03 3.68097e+02 -6.51882e+03 9.25223e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.27797e+03 4.31272e-07 + + Step Time + 85900 85.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.21757e+01 1.73345e+02 3.58992e+01 2.83075e+01 -6.82696e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65278e+03 1.51167e+02 -1.83219e+02 -3.53864e+03 5.96413e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.91093e+03 3.91739e+02 -6.51919e+03 9.84648e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.40688e+03 4.71440e-07 + + Step Time + 86000 86.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.91847e+01 1.76990e+02 4.74830e+01 3.74591e+01 -6.87846e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65334e+03 8.70765e+01 -1.83219e+02 -3.46405e+03 6.12765e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87801e+03 3.59063e+02 -6.51895e+03 9.02516e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.39824e+03 4.46498e-07 + + Step Time + 86100 86.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.07524e+01 1.51570e+02 6.04673e+01 5.13195e+01 -6.96066e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66500e+03 1.26349e+02 -1.83219e+02 -3.50960e+03 5.94862e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89483e+03 3.75710e+02 -6.51912e+03 9.44358e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.06030e+03 4.42056e-07 + + Step Time + 86200 86.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.71789e+01 1.94483e+02 4.15501e+01 3.32415e+01 -6.79372e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64962e+03 1.56221e+02 -1.83219e+02 -3.58017e+03 6.53457e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90178e+03 3.82926e+02 -6.51886e+03 9.62495e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.82871e+03 4.36197e-07 + + Step Time + 86300 86.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.70942e+01 1.73708e+02 4.73009e+01 3.54445e+01 -6.73207e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.62997e+03 1.75590e+02 -1.83219e+02 -3.57436e+03 5.58261e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88931e+03 3.70532e+02 -6.51878e+03 9.31344e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.17787e+03 4.50303e-07 + + Step Time + 86400 86.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.66628e+01 1.64663e+02 5.22044e+01 3.84450e+01 -6.90908e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65971e+03 1.22184e+02 -1.83219e+02 -3.50905e+03 6.03978e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89433e+03 3.75092e+02 -6.51924e+03 9.42804e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.21107e+03 4.24717e-07 + + Step Time + 86500 86.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.86912e+01 2.07199e+02 3.40550e+01 2.50864e+01 -6.73156e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63392e+03 1.31312e+02 -1.83219e+02 -3.54564e+03 5.90910e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89408e+03 3.75449e+02 -6.51863e+03 9.43702e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.04767e+03 4.23171e-07 + + Step Time + 86600 86.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.05754e+01 1.67495e+02 4.01364e+01 3.12356e+01 -6.78662e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64160e+03 1.80508e+02 -1.83219e+02 -3.56235e+03 5.77562e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89625e+03 3.77185e+02 -6.51907e+03 9.48064e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.96589e+03 4.43918e-07 + + Step Time + 86700 86.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.90512e+01 1.95663e+02 5.78103e+01 4.17410e+01 -6.84471e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65103e+03 1.76154e+02 -1.83219e+02 -3.58582e+03 6.32535e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87324e+03 3.54707e+02 -6.51853e+03 8.91567e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.38339e+03 4.47224e-07 + + Step Time + 86800 86.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.99354e+01 1.63881e+02 5.46112e+01 4.03591e+01 -6.90781e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65630e+03 1.58107e+02 -1.83219e+02 -3.54958e+03 5.78016e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90130e+03 3.82218e+02 -6.51909e+03 9.60715e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.86390e+03 4.58124e-07 + + Step Time + 86900 86.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.23482e+01 1.47089e+02 5.51801e+01 4.13123e+01 -6.91033e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66066e+03 1.48474e+02 -1.83219e+02 -3.51474e+03 5.35994e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89752e+03 3.78770e+02 -6.51875e+03 9.52050e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.79694e+03 4.33961e-07 + + Step Time + 87000 87.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.36196e+01 2.08025e+02 5.97156e+01 4.06595e+01 -6.87361e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65850e+03 1.69401e+02 -1.83219e+02 -3.60354e+03 6.27425e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88797e+03 3.69546e+02 -6.51842e+03 9.28865e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.67625e+03 4.72292e-07 + + Step Time + 87100 87.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.44187e+01 1.50589e+02 5.69784e+01 4.68697e+01 -6.85002e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65009e+03 1.59559e+02 -1.83219e+02 -3.55605e+03 5.62148e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.91158e+03 3.92723e+02 -6.51886e+03 9.87121e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.68002e+03 4.57123e-07 + + Step Time + 87200 87.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.86040e+01 1.75447e+02 5.59541e+01 4.93802e+01 -6.95346e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66589e+03 1.19167e+02 -1.83219e+02 -3.50785e+03 6.18448e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87351e+03 3.55010e+02 -6.51850e+03 8.92327e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.36701e+03 4.29372e-07 + + Step Time + 87300 87.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.82318e+01 1.63520e+02 6.04064e+01 5.00492e+01 -6.98359e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67225e+03 1.02284e+02 -1.83219e+02 -3.48537e+03 5.86184e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89472e+03 3.75675e+02 -6.51904e+03 9.44271e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.64551e+03 4.89371e-07 + + Step Time + 87400 87.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.97254e+01 1.64659e+02 4.07743e+01 3.35088e+01 -6.84885e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64672e+03 1.04209e+02 -1.83219e+02 -3.47707e+03 6.23319e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88865e+03 3.69453e+02 -6.51919e+03 9.28631e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.89176e+03 4.39064e-07 + + Step Time + 87500 87.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.62185e+01 1.71870e+02 4.52432e+01 3.68633e+01 -6.81997e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64624e+03 1.09933e+02 -1.83219e+02 -3.49015e+03 5.73596e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88894e+03 3.70075e+02 -6.51886e+03 9.30194e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.24146e+03 4.35291e-07 + + Step Time + 87600 87.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.46079e+01 1.79088e+02 4.86550e+01 3.96766e+01 -6.87523e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65386e+03 1.63432e+02 -1.83219e+02 -3.56638e+03 5.74071e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90747e+03 3.88374e+02 -6.51910e+03 9.76189e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.22840e+03 4.42948e-07 + + Step Time + 87700 87.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.00528e+01 1.77427e+02 4.80053e+01 3.74377e+01 -6.82692e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64808e+03 1.93492e+02 -1.83219e+02 -3.59770e+03 6.66237e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89278e+03 3.73842e+02 -6.51894e+03 9.39662e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.49082e+03 4.25430e-07 + + Step Time + 87800 87.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.59796e+01 1.43733e+02 5.86617e+01 4.91130e+01 -6.93623e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66299e+03 1.80480e+02 -1.83219e+02 -3.54280e+03 5.91500e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88883e+03 3.69743e+02 -6.51909e+03 9.29359e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.33887e+03 4.76556e-07 + + Step Time + 87900 87.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.75132e+01 1.71818e+02 4.04570e+01 2.66602e+01 -6.79988e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64240e+03 1.52403e+02 -1.83219e+02 -3.54741e+03 5.85972e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.91238e+03 3.92964e+02 -6.51942e+03 9.87727e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.30548e+03 4.38710e-07 + + Step Time + 88000 88.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.78561e+01 1.74314e+02 5.84528e+01 5.03546e+01 -6.89720e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65612e+03 1.26831e+02 -1.83219e+02 -3.53935e+03 6.09789e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89680e+03 3.77945e+02 -6.51885e+03 9.49977e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.12151e+03 4.44140e-07 + + Step Time + 88100 88.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.55924e+01 1.60542e+02 4.83322e+01 3.66529e+01 -6.87559e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65686e+03 1.86144e+02 -1.83219e+02 -3.56974e+03 5.78716e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90156e+03 3.82530e+02 -6.51903e+03 9.61499e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.90036e+03 4.35145e-07 + + Step Time + 88200 88.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.14209e+01 1.59388e+02 5.15162e+01 4.26675e+01 -6.95128e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66460e+03 2.02295e+02 -1.83219e+02 -3.58658e+03 5.68022e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90726e+03 3.88265e+02 -6.51899e+03 9.75915e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.15408e+03 4.57401e-07 + + Step Time + 88300 88.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.32232e+01 1.73980e+02 4.84258e+01 3.75178e+01 -6.81126e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64481e+03 1.97408e+02 -1.83219e+02 -3.61494e+03 5.62764e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.91295e+03 3.94029e+02 -6.51892e+03 9.90404e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.40467e+03 4.30438e-07 + + Step Time + 88400 88.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.50524e+01 1.65654e+02 5.38153e+01 4.48703e+01 -7.01349e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67693e+03 1.95987e+02 -1.83219e+02 -3.57228e+03 5.79925e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89607e+03 3.77124e+02 -6.51895e+03 9.47911e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.68864e+03 4.64739e-07 + + Step Time + 88500 88.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.58351e+01 1.67283e+02 5.23819e+01 4.80193e+01 -6.80458e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64158e+03 1.36908e+02 -1.83219e+02 -3.54675e+03 5.99741e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89795e+03 3.78992e+02 -6.51896e+03 9.52607e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.63022e+03 4.54122e-07 + + Step Time + 88600 88.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.75961e+01 1.81111e+02 4.50782e+01 3.93389e+01 -6.94916e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66255e+03 1.35259e+02 -1.83219e+02 -3.53502e+03 5.69147e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90243e+03 3.83513e+02 -6.51892e+03 9.63970e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.72850e+03 3.85259e-07 + + Step Time + 88700 88.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.62333e+01 1.63870e+02 5.22854e+01 3.88468e+01 -6.74204e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63501e+03 1.93673e+02 -1.83219e+02 -3.58381e+03 5.71981e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88668e+03 3.67912e+02 -6.51877e+03 9.24757e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.04364e+03 4.51694e-07 + + Step Time + 88800 88.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.40154e+01 1.82030e+02 5.11870e+01 3.93465e+01 -7.03756e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67787e+03 1.51567e+02 -1.83219e+02 -3.53961e+03 6.08822e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88871e+03 3.69819e+02 -6.51889e+03 9.29551e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -7.19626e+02 3.93353e-07 + + Step Time + 88900 88.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.78279e+01 1.65955e+02 3.75814e+01 2.58437e+01 -6.68214e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.62471e+03 1.57403e+02 -1.83219e+02 -3.54492e+03 6.58693e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88905e+03 3.70062e+02 -6.51899e+03 9.30162e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.34989e+03 4.49911e-07 + + Step Time + 89000 89.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.72734e+01 1.60848e+02 4.36778e+01 3.37216e+01 -6.89871e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65694e+03 2.24706e+02 -1.83219e+02 -3.59256e+03 5.96360e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88976e+03 3.70978e+02 -6.51879e+03 9.32463e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -5.96423e+02 4.57092e-07 + + Step Time + 89100 89.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.08140e+01 1.80913e+02 5.70712e+01 4.36602e+01 -6.84214e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64838e+03 1.73067e+02 -1.83219e+02 -3.59131e+03 6.66837e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88753e+03 3.68714e+02 -6.51882e+03 9.26773e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.08051e+03 4.37874e-07 + + Step Time + 89200 89.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.43427e+01 1.65866e+02 5.44201e+01 4.08454e+01 -6.97496e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67155e+03 1.38193e+02 -1.83219e+02 -3.51743e+03 6.38114e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89170e+03 3.72785e+02 -6.51891e+03 9.37007e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.33938e+03 4.37230e-07 + + Step Time + 89300 89.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.58871e+01 1.58335e+02 4.55800e+01 3.55934e+01 -6.79337e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64215e+03 1.49373e+02 -1.83219e+02 -3.53875e+03 6.18163e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90432e+03 3.85454e+02 -6.51887e+03 9.68851e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.32516e+03 4.06276e-07 + + Step Time + 89400 89.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.68414e+01 1.90707e+02 5.33167e+01 4.56078e+01 -6.98809e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67543e+03 1.62894e+02 -1.83219e+02 -3.56634e+03 6.49335e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88768e+03 3.68991e+02 -6.51869e+03 9.27469e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.41445e+03 4.31697e-07 + + Step Time + 89500 89.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.27007e+01 1.52389e+02 4.06724e+01 3.62781e+01 -6.80492e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64152e+03 1.58086e+02 -1.83219e+02 -3.52293e+03 6.38490e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88050e+03 3.61714e+02 -6.51879e+03 9.09178e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.04349e+03 4.57863e-07 + + Step Time + 89600 89.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.38902e+01 1.66013e+02 4.83405e+01 3.56426e+01 -6.91402e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65803e+03 1.68204e+02 -1.83219e+02 -3.54191e+03 5.69059e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89107e+03 3.72282e+02 -6.51879e+03 9.35741e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.15664e+03 4.14962e-07 + + Step Time + 89700 89.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.03564e+01 1.93125e+02 4.50448e+01 3.38712e+01 -6.84748e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65195e+03 1.77888e+02 -1.83219e+02 -3.59507e+03 6.27483e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90405e+03 3.85397e+02 -6.51866e+03 9.68707e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.96539e+03 4.35210e-07 + + Step Time + 89800 89.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.33600e+01 1.72918e+02 3.80109e+01 2.85166e+01 -6.78679e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64024e+03 1.00129e+02 -1.83219e+02 -3.47966e+03 6.03832e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88659e+03 3.67588e+02 -6.51900e+03 9.23943e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.82498e+03 4.11465e-07 + + Step Time + 89900 89.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.87332e+01 1.73114e+02 4.62872e+01 3.75477e+01 -6.80418e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64376e+03 1.86943e+02 -1.83219e+02 -3.57577e+03 5.91932e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88773e+03 3.69078e+02 -6.51865e+03 9.27689e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.35677e+03 4.09043e-07 + + Step Time + 90000 90.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.63816e+01 1.94957e+02 3.60019e+01 2.86360e+01 -6.84425e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65094e+03 1.41385e+02 -1.83219e+02 -3.52701e+03 5.87972e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88185e+03 3.63058e+02 -6.51880e+03 9.12557e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.78223e+03 4.01459e-07 + + Step Time + 90100 90.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.23741e+01 1.68898e+02 5.05014e+01 3.72202e+01 -6.82925e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64549e+03 1.32007e+02 -1.83219e+02 -3.53147e+03 5.55340e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90048e+03 3.81388e+02 -6.51909e+03 9.58629e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.54681e+03 4.37778e-07 + + Step Time + 90200 90.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.47654e+01 1.58102e+02 5.40220e+01 4.21197e+01 -6.94097e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66619e+03 1.95467e+02 -1.83219e+02 -3.56593e+03 5.73129e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89049e+03 3.71377e+02 -6.51912e+03 9.33466e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.66835e+03 4.32366e-07 + + Step Time + 90300 90.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.22554e+01 1.82611e+02 4.24832e+01 3.37997e+01 -6.89378e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65697e+03 1.71738e+02 -1.83219e+02 -3.56045e+03 6.09792e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89367e+03 3.74648e+02 -6.51902e+03 9.41690e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.80190e+03 4.37665e-07 + + Step Time + 90400 90.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.56914e+01 1.88414e+02 3.55115e+01 2.97138e+01 -6.81590e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64238e+03 2.41208e+02 -1.83219e+02 -3.64512e+03 5.79612e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89904e+03 3.80191e+02 -6.51885e+03 9.55622e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.48696e+03 4.39962e-07 + + Step Time + 90500 90.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.62951e+01 1.68150e+02 4.01286e+01 3.09657e+01 -6.81110e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64880e+03 2.23270e+02 -1.83219e+02 -3.60661e+03 6.11227e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89552e+03 3.76476e+02 -6.51904e+03 9.46282e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.10946e+03 4.69703e-07 + + Step Time + 90600 90.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.02535e+01 1.82353e+02 5.47630e+01 4.45950e+01 -6.87183e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65263e+03 2.20536e+02 -1.83219e+02 -3.62232e+03 6.27790e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87976e+03 3.61410e+02 -6.51835e+03 9.08414e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.52419e+03 4.27826e-07 + + Step Time + 90700 90.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.11617e+01 1.73375e+02 4.43722e+01 3.41698e+01 -6.83184e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65068e+03 1.93015e+02 -1.83219e+02 -3.58701e+03 5.76662e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89398e+03 3.75190e+02 -6.51879e+03 9.43050e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.18047e+03 4.53189e-07 + + Step Time + 90800 90.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.42237e+01 1.55546e+02 5.54241e+01 3.83162e+01 -6.90616e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66171e+03 1.30232e+02 -1.83219e+02 -3.50653e+03 5.91234e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89550e+03 3.76645e+02 -6.51886e+03 9.46709e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.93370e+03 4.28419e-07 + + Step Time + 90900 90.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.69566e+01 1.85021e+02 4.37999e+01 3.37947e+01 -6.83454e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64612e+03 1.23069e+02 -1.83219e+02 -3.51824e+03 5.65770e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88519e+03 3.66257e+02 -6.51894e+03 9.20598e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.95412e+03 4.16472e-07 + + Step Time + 91000 91.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.52870e+01 1.77308e+02 5.41001e+01 4.10283e+01 -6.82755e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64921e+03 1.67746e+02 -1.83219e+02 -3.57345e+03 6.02889e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89695e+03 3.77896e+02 -6.51905e+03 9.49852e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.46802e+03 4.32366e-07 + + Step Time + 91100 91.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.79962e+01 1.57374e+02 5.01157e+01 3.84772e+01 -6.94522e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66459e+03 2.14574e+02 -1.83219e+02 -3.59237e+03 6.50891e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89350e+03 3.74662e+02 -6.51883e+03 9.41725e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -6.31521e+02 4.38582e-07 + + Step Time + 91200 91.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.58611e+01 1.73041e+02 4.27096e+01 3.27133e+01 -6.69898e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.62736e+03 1.64502e+02 -1.83219e+02 -3.57592e+03 6.13950e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90297e+03 3.83882e+02 -6.51909e+03 9.64897e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.22424e+03 4.35048e-07 + + Step Time + 91300 91.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.87253e+01 1.79983e+02 4.49444e+01 3.37619e+01 -6.82770e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64586e+03 1.30371e+02 -1.83219e+02 -3.52653e+03 5.29262e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89173e+03 3.72977e+02 -6.51875e+03 9.37489e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.08173e+03 4.35258e-07 + + Step Time + 91400 91.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.65594e+01 1.66376e+02 4.35015e+01 2.83543e+01 -6.75521e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63542e+03 1.66697e+02 -1.83219e+02 -3.55873e+03 5.71783e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90546e+03 3.86012e+02 -6.51945e+03 9.70252e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.65155e+03 4.37713e-07 + + Step Time + 91500 91.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.18654e+01 1.66953e+02 6.14072e+01 4.38394e+01 -6.90121e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66029e+03 1.88018e+02 -1.83219e+02 -3.59943e+03 6.00532e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90771e+03 3.88510e+02 -6.51920e+03 9.76532e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.50832e+03 4.36939e-07 + + Step Time + 91600 91.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.00562e+01 1.72823e+02 4.97150e+01 3.94016e+01 -6.88575e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65848e+03 1.17911e+02 -1.83219e+02 -3.53871e+03 6.09078e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.92648e+03 4.07360e+02 -6.51912e+03 1.02391e+02 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.05483e+03 4.11911e-07 + + Step Time + 91700 91.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.92317e+01 1.64382e+02 3.91691e+01 2.79664e+01 -6.76369e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63882e+03 1.21281e+02 -1.83219e+02 -3.48438e+03 6.33072e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87785e+03 3.58940e+02 -6.51892e+03 9.02206e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.52121e+03 4.29930e-07 + + Step Time + 91800 91.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.79521e+01 1.67251e+02 5.77514e+01 3.94080e+01 -6.94368e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66393e+03 1.29424e+02 -1.83219e+02 -3.53626e+03 5.93564e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.91920e+03 3.99951e+02 -6.51925e+03 1.00529e+02 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.32562e+03 4.64436e-07 + + Step Time + 91900 91.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.06733e+01 1.84541e+02 4.87655e+01 3.35231e+01 -6.79550e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64699e+03 1.89544e+02 -1.83219e+02 -3.59358e+03 5.54519e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89808e+03 3.79013e+02 -6.51907e+03 9.52659e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.12701e+03 4.59645e-07 + + Step Time + 92000 92.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.61550e+01 1.74392e+02 4.57968e+01 2.90095e+01 -6.84136e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64690e+03 1.62770e+02 -1.83219e+02 -3.54982e+03 5.84351e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90022e+03 3.81346e+02 -6.51887e+03 9.58525e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.70407e+03 4.21519e-07 + + Step Time + 92100 92.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.20979e+01 1.72437e+02 5.92137e+01 4.44323e+01 -6.91362e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66168e+03 1.55886e+02 -1.83219e+02 -3.54567e+03 6.03637e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88305e+03 3.64174e+02 -6.51887e+03 9.15363e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.62298e+03 4.12236e-07 + + Step Time + 92200 92.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.06553e+01 1.82585e+02 3.70309e+01 2.78654e+01 -6.79541e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64235e+03 1.20783e+02 -1.83219e+02 -3.50066e+03 5.78336e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88627e+03 3.67489e+02 -6.51878e+03 9.23695e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.99219e+03 4.21736e-07 + + Step Time + 92300 92.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.77379e+01 1.56039e+02 4.52365e+01 3.13853e+01 -6.78139e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63575e+03 1.88239e+02 -1.83219e+02 -3.58889e+03 5.72764e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.91873e+03 3.99602e+02 -6.51913e+03 1.00441e+02 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.07490e+03 4.34286e-07 + + Step Time + 92400 92.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.42521e+01 1.89130e+02 6.52966e+01 3.95210e+01 -6.80220e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64678e+03 2.03676e+02 -1.83219e+02 -3.63954e+03 5.92078e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90525e+03 3.86345e+02 -6.51891e+03 9.71088e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.59164e+03 4.33701e-07 + + Step Time + 92500 92.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.17733e+01 1.67922e+02 4.73942e+01 3.27345e+01 -6.86075e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65179e+03 1.75760e+02 -1.83219e+02 -3.55690e+03 6.22147e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89097e+03 3.72045e+02 -6.51892e+03 9.35146e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.83442e+03 4.20916e-07 + + Step Time + 92600 92.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.33318e+01 1.58271e+02 5.02399e+01 3.78199e+01 -6.78691e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63963e+03 1.86329e+02 -1.83219e+02 -3.57107e+03 5.94583e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89526e+03 3.76040e+02 -6.51922e+03 9.45187e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.61611e+03 4.25729e-07 + + Step Time + 92700 92.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.61830e+01 1.94468e+02 5.18509e+01 3.42668e+01 -6.83899e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65171e+03 1.48016e+02 -1.83219e+02 -3.53293e+03 6.14230e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.85848e+03 3.39743e+02 -6.51874e+03 8.53955e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.50673e+03 4.16302e-07 + + Step Time + 92800 92.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.16438e+01 1.89448e+02 5.03209e+01 3.68987e+01 -6.74505e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63553e+03 2.17019e+02 -1.83219e+02 -3.64489e+03 6.16539e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90340e+03 3.84558e+02 -6.51885e+03 9.66598e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.72467e+03 4.41497e-07 + + Step Time + 92900 92.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.24595e+01 1.86209e+02 4.38204e+01 2.90566e+01 -6.83765e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65155e+03 2.36126e+02 -1.83219e+02 -3.62765e+03 6.06216e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89097e+03 3.71924e+02 -6.51905e+03 9.34842e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -7.19069e+02 4.61176e-07 + + Step Time + 93000 93.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.87109e+01 1.66691e+02 4.73853e+01 3.58649e+01 -6.79037e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64218e+03 1.96002e+02 -1.83219e+02 -3.59297e+03 5.53473e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90516e+03 3.85974e+02 -6.51918e+03 9.70156e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.39098e+03 4.37826e-07 + + Step Time + 93100 93.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.17831e+01 1.90125e+02 3.90317e+01 2.97601e+01 -6.80122e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64242e+03 1.31116e+02 -1.83219e+02 -3.50655e+03 5.92065e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86796e+03 3.49156e+02 -6.51880e+03 8.77613e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.50727e+03 4.15404e-07 + + Step Time + 93200 93.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.01737e+01 1.75937e+02 5.37115e+01 4.27674e+01 -6.81896e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64952e+03 1.59683e+02 -1.83219e+02 -3.55552e+03 6.07678e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88204e+03 3.63202e+02 -6.51884e+03 9.12919e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.18596e+03 4.15590e-07 + + Step Time + 93300 93.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.02375e+01 1.81609e+02 3.78543e+01 2.96237e+01 -6.88699e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65962e+03 1.54654e+02 -1.83219e+02 -3.54456e+03 6.05601e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89974e+03 3.80837e+02 -6.51891e+03 9.57246e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.35213e+03 4.11859e-07 + + Step Time + 93400 93.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.40512e+01 1.80870e+02 4.60211e+01 3.48761e+01 -6.77645e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64070e+03 1.74609e+02 -1.83219e+02 -3.57328e+03 6.30290e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89052e+03 3.71365e+02 -6.51916e+03 9.33437e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.26589e+03 4.28699e-07 + + Step Time + 93500 93.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.93786e+01 1.74270e+02 5.53254e+01 4.13731e+01 -7.00012e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67246e+03 1.90309e+02 -1.83219e+02 -3.56206e+03 5.43626e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87972e+03 3.61110e+02 -6.51861e+03 9.07661e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -9.71274e+02 4.41737e-07 + + Step Time + 93600 93.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.87217e+01 1.63066e+02 5.08664e+01 3.95768e+01 -6.80480e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64818e+03 1.31136e+02 -1.83219e+02 -3.53361e+03 5.63077e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.91214e+03 3.93053e+02 -6.51909e+03 9.87951e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.79631e+03 4.54944e-07 + + Step Time + 93700 93.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.73990e+01 1.84217e+02 5.09515e+01 3.92337e+01 -6.83285e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64762e+03 9.37433e+01 -1.83219e+02 -3.48337e+03 5.77614e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.86773e+03 3.49085e+02 -6.51865e+03 8.77434e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.00616e+03 4.44029e-07 + + Step Time + 93800 93.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.16664e+01 1.74489e+02 4.43352e+01 2.92698e+01 -6.71137e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.62912e+03 1.21780e+02 -1.83219e+02 -3.52137e+03 5.60427e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89284e+03 3.74197e+02 -6.51864e+03 9.40555e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.63750e+03 4.45028e-07 + + Step Time + 93900 93.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.74083e+01 1.50566e+02 5.14365e+01 3.83750e+01 -6.93685e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66573e+03 1.54119e+02 -1.83219e+02 -3.52385e+03 6.16326e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89620e+03 3.76964e+02 -6.51923e+03 9.47510e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.22060e+03 4.72337e-07 + + Step Time + 94000 94.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.89655e+01 1.93017e+02 5.49377e+01 4.07674e+01 -6.88106e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65256e+03 1.85559e+02 -1.83219e+02 -3.59287e+03 5.84901e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88380e+03 3.65185e+02 -6.51861e+03 9.17903e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.55666e+03 4.62976e-07 + + Step Time + 94100 94.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.83609e+01 1.66567e+02 3.66554e+01 2.99237e+01 -6.79908e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64562e+03 1.54808e+02 -1.83219e+02 -3.50811e+03 6.48946e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87253e+03 3.53790e+02 -6.51874e+03 8.89260e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.76743e+03 4.61894e-07 + + Step Time + 94200 94.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.17668e+01 1.66640e+02 5.00686e+01 4.40445e+01 -6.92966e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66241e+03 1.95519e+02 -1.83219e+02 -3.60109e+03 5.61438e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.91946e+03 4.00230e+02 -6.51923e+03 1.00599e+02 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.74220e+03 4.43727e-07 + + Step Time + 94300 94.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.82035e+01 1.87833e+02 5.05638e+01 4.29116e+01 -6.84388e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64724e+03 1.79929e+02 -1.83219e+02 -3.58947e+03 5.89626e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88837e+03 3.69661e+02 -6.51871e+03 9.29154e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.54058e+03 4.28847e-07 + + Step Time + 94400 94.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.70826e+01 1.59757e+02 4.47180e+01 3.75171e+01 -6.89115e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66531e+03 1.73725e+02 -1.83219e+02 -3.54960e+03 6.00917e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90214e+03 3.83297e+02 -6.51884e+03 9.63429e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.62173e+03 4.52567e-07 + + Step Time + 94500 94.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.99128e+01 1.84603e+02 3.37551e+01 2.44481e+01 -6.71720e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63052e+03 1.46698e+02 -1.83219e+02 -3.54150e+03 5.88768e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89366e+03 3.74416e+02 -6.51925e+03 9.41106e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.16325e+03 4.45613e-07 + + Step Time + 94600 94.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.32832e+01 2.04356e+02 5.31391e+01 3.85842e+01 -6.86838e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65405e+03 1.51959e+02 -1.83219e+02 -3.58863e+03 5.65894e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90485e+03 3.85922e+02 -6.51893e+03 9.70027e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.76212e+03 4.34837e-07 + + Step Time + 94700 94.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.27330e+01 1.74902e+02 4.18308e+01 3.04784e+01 -6.87720e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65890e+03 1.33860e+02 -1.83219e+02 -3.49362e+03 5.73277e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88148e+03 3.62725e+02 -6.51876e+03 9.11719e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.21857e+03 4.23104e-07 + + Step Time + 94800 94.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.05328e+01 1.84750e+02 4.11082e+01 3.44433e+01 -6.78427e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64062e+03 2.23320e+02 -1.83219e+02 -3.63672e+03 5.51194e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90807e+03 3.88758e+02 -6.51931e+03 9.77155e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.18542e+03 4.06502e-07 + + Step Time + 94900 94.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.70568e+01 2.00557e+02 3.88383e+01 3.10402e+01 -6.85663e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65545e+03 2.65870e+02 -1.83219e+02 -3.67445e+03 5.52460e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90137e+03 3.82275e+02 -6.51909e+03 9.60860e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -5.16555e+02 4.50350e-07 + + Step Time + 95000 95.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.15799e+01 1.60824e+02 4.44731e+01 3.48802e+01 -6.76091e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63938e+03 1.99085e+02 -1.83219e+02 -3.59491e+03 5.85662e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90486e+03 3.85747e+02 -6.51912e+03 9.69585e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.46119e+03 4.56568e-07 + + Step Time + 95100 95.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.82564e+01 1.71861e+02 4.18817e+01 3.38097e+01 -6.86417e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65132e+03 1.51246e+02 -1.83219e+02 -3.56164e+03 5.96732e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.91632e+03 3.96865e+02 -6.51945e+03 9.97532e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.22614e+03 4.20145e-07 + + Step Time + 95200 95.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.81742e+01 1.90943e+02 4.49725e+01 3.55736e+01 -6.72623e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63760e+03 1.82227e+02 -1.83219e+02 -3.59164e+03 6.20258e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88527e+03 3.66067e+02 -6.51920e+03 9.20119e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.93000e+03 4.38051e-07 + + Step Time + 95300 95.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.99730e+01 1.43441e+02 5.41330e+01 4.39817e+01 -6.98295e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66852e+03 1.16943e+02 -1.83219e+02 -3.49875e+03 5.53315e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.91366e+03 3.94366e+02 -6.51930e+03 9.91249e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.24590e+03 4.39513e-07 + + Step Time + 95400 95.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.53005e+01 1.64772e+02 5.50050e+01 3.32398e+01 -6.74957e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63641e+03 1.29893e+02 -1.83219e+02 -3.52726e+03 5.85199e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89691e+03 3.77738e+02 -6.51918e+03 9.49454e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.99511e+03 4.54990e-07 + + Step Time + 95500 95.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.03119e+01 1.80713e+02 4.77668e+01 3.69474e+01 -6.92061e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66130e+03 1.34480e+02 -1.83219e+02 -3.54117e+03 5.79635e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90443e+03 3.85198e+02 -6.51923e+03 9.68206e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.03826e+03 4.14010e-07 + + Step Time + 95600 95.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.68417e+01 1.75649e+02 3.89301e+01 3.25811e+01 -6.71049e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.62708e+03 1.42808e+02 -1.83219e+02 -3.55605e+03 5.93011e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90694e+03 3.87840e+02 -6.51910e+03 9.74846e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.34429e+03 4.50522e-07 + + Step Time + 95700 95.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.85427e+01 1.66005e+02 6.17895e+01 4.92728e+01 -7.06068e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68390e+03 1.60071e+02 -1.83219e+02 -3.53741e+03 5.75832e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88833e+03 3.69203e+02 -6.51912e+03 9.28003e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.15015e+03 3.96530e-07 + + Step Time + 95800 95.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.82141e+01 1.83835e+02 3.93771e+01 2.51790e+01 -6.69536e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63002e+03 1.89219e+02 -1.83219e+02 -3.58272e+03 5.85118e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88832e+03 3.69447e+02 -6.51888e+03 9.28615e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.19768e+03 4.82203e-07 + + Step Time + 95900 95.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.51149e+01 1.79199e+02 4.74724e+01 3.55566e+01 -6.88025e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65721e+03 1.68669e+02 -1.83219e+02 -3.56684e+03 5.76889e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90046e+03 3.81372e+02 -6.51909e+03 9.58588e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.34658e+03 3.95355e-07 + + Step Time + 96000 96.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.30329e+01 1.70019e+02 5.73286e+01 4.47599e+01 -6.96943e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67112e+03 1.97763e+02 -1.83219e+02 -3.57856e+03 5.87062e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88826e+03 3.69455e+02 -6.51881e+03 9.28635e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.99998e+03 4.35792e-07 + + Step Time + 96100 96.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.08392e+01 1.64065e+02 5.25129e+01 3.91237e+01 -6.89513e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65585e+03 1.43414e+02 -1.83219e+02 -3.54397e+03 6.04663e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90951e+03 3.90246e+02 -6.51927e+03 9.80894e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.59310e+03 4.90895e-07 + + Step Time + 96200 96.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.77797e+01 1.59311e+02 3.64424e+01 2.55394e+01 -6.73011e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63014e+03 1.19797e+02 -1.83219e+02 -3.49877e+03 6.39267e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89607e+03 3.77000e+02 -6.51907e+03 9.47601e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.42809e+03 4.36923e-07 + + Step Time + 96300 96.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.03624e+01 1.78370e+02 5.50014e+01 4.18597e+01 -6.89809e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65981e+03 1.27841e+02 -1.83219e+02 -3.51901e+03 5.74114e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88809e+03 3.69182e+02 -6.51890e+03 9.27950e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.63752e+03 4.34886e-07 + + Step Time + 96400 96.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.94254e+01 1.74698e+02 4.54711e+01 3.19291e+01 -6.83563e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64726e+03 1.94528e+02 -1.83219e+02 -3.59316e+03 6.10601e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90336e+03 3.84198e+02 -6.51917e+03 9.65693e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.03646e+03 4.49017e-07 + + Step Time + 96500 96.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.73100e+01 1.73049e+02 4.54440e+01 3.18291e+01 -6.76911e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63844e+03 2.51897e+02 -1.83219e+02 -3.62675e+03 5.64702e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87918e+03 3.60426e+02 -6.51875e+03 9.05942e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.43284e+03 4.32627e-07 + + Step Time + 96600 96.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.23207e+01 1.73654e+02 5.23860e+01 4.09174e+01 -6.90401e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66131e+03 2.15614e+02 -1.83219e+02 -3.60795e+03 6.21160e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89237e+03 3.73340e+02 -6.51903e+03 9.38400e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.46646e+03 4.36843e-07 + + Step Time + 96700 96.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.45582e+01 1.65815e+02 5.29622e+01 4.06135e+01 -6.88656e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65720e+03 1.51663e+02 -1.83219e+02 -3.53477e+03 5.89549e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89750e+03 3.78296e+02 -6.51921e+03 9.50858e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.38732e+03 4.24468e-07 + + Step Time + 96800 96.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.84265e+01 1.70393e+02 4.87537e+01 3.31456e+01 -6.89714e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65669e+03 1.71207e+02 -1.83219e+02 -3.58311e+03 5.80203e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.91996e+03 4.00861e+02 -6.51910e+03 1.00758e+02 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.25149e+03 4.60028e-07 + + Step Time + 96900 96.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.01713e+01 1.62752e+02 4.82911e+01 3.69676e+01 -6.81388e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64307e+03 1.83049e+02 -1.83219e+02 -3.59134e+03 6.06963e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.92252e+03 4.03301e+02 -6.51922e+03 1.01371e+02 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.44958e+03 4.06050e-07 + + Step Time + 97000 97.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.39623e+01 1.75532e+02 4.80017e+01 3.83933e+01 -6.89025e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65574e+03 1.59450e+02 -1.83219e+02 -3.53482e+03 5.82835e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87705e+03 3.58019e+02 -6.51903e+03 8.99891e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.71727e+03 4.14436e-07 + + Step Time + 97100 97.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.17686e+01 1.82941e+02 4.12580e+01 3.14185e+01 -6.73920e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63160e+03 1.72181e+02 -1.83219e+02 -3.58685e+03 5.83593e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.91048e+03 3.91391e+02 -6.51909e+03 9.83772e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.31709e+03 3.90800e-07 + + Step Time + 97200 97.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.69618e+01 1.66459e+02 4.88587e+01 3.37620e+01 -6.89961e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65524e+03 1.68564e+02 -1.83219e+02 -3.54140e+03 5.78743e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88428e+03 3.65438e+02 -6.51885e+03 9.18539e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.91698e+03 4.62748e-07 + + Step Time + 97300 97.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.70149e+01 1.73029e+02 3.54784e+01 2.58092e+01 -6.69928e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.62761e+03 2.21308e+02 -1.83219e+02 -3.62411e+03 6.38115e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90519e+03 3.86312e+02 -6.51888e+03 9.71007e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.62485e+03 4.00210e-07 + + Step Time + 97400 97.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.61378e+01 1.76130e+02 5.11709e+01 4.75048e+01 -6.93388e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66220e+03 1.66480e+02 -1.83219e+02 -3.54889e+03 6.02436e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87357e+03 3.54906e+02 -6.51867e+03 8.92066e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.78975e+03 4.48719e-07 + + Step Time + 97500 97.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.63488e+01 1.74863e+02 4.51777e+01 3.22016e+01 -6.81648e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64501e+03 1.76893e+02 -1.83219e+02 -3.56342e+03 6.19337e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89106e+03 3.72399e+02 -6.51866e+03 9.36035e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.12396e+03 4.20799e-07 + + Step Time + 97600 97.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.55183e+01 1.78629e+02 3.20578e+01 2.43500e+01 -6.78241e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64007e+03 1.82846e+02 -1.83219e+02 -3.58012e+03 6.43251e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90246e+03 3.83591e+02 -6.51887e+03 9.64167e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.56439e+03 4.84303e-07 + + Step Time + 97700 97.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.48666e+01 1.83630e+02 5.50529e+01 4.11283e+01 -6.80639e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64219e+03 1.25292e+02 -1.83219e+02 -3.52320e+03 5.85594e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87688e+03 3.58081e+02 -6.51880e+03 9.00047e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -4.11283e+03 4.33148e-07 + + Step Time + 97800 97.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.65524e+01 1.68893e+02 4.26664e+01 3.06216e+01 -6.86094e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65393e+03 1.28989e+02 -1.83219e+02 -3.51044e+03 6.26943e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89403e+03 3.75384e+02 -6.51865e+03 9.43539e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.08798e+03 4.27760e-07 + + Step Time + 97900 97.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.26285e+01 1.85349e+02 4.73431e+01 3.67422e+01 -6.79287e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64153e+03 1.21564e+02 -1.83219e+02 -3.53329e+03 5.78462e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90336e+03 3.84453e+02 -6.51891e+03 9.66334e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.83844e+03 4.21117e-07 + + Step Time + 98000 98.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.77888e+01 1.65432e+02 6.26381e+01 5.10431e+01 -6.97839e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67256e+03 1.44712e+02 -1.83219e+02 -3.55475e+03 5.79546e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90794e+03 3.88681e+02 -6.51926e+03 9.76960e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.57560e+03 4.63828e-07 + + Step Time + 98100 98.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.56955e+01 1.58547e+02 4.24933e+01 3.41710e+01 -6.80068e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64281e+03 1.70721e+02 -1.83219e+02 -3.57738e+03 5.56983e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.93288e+03 4.13537e+02 -6.51934e+03 1.03944e+02 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.35736e+03 4.73856e-07 + + Step Time + 98200 98.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.81619e+01 1.68402e+02 4.96409e+01 3.73795e+01 -6.89034e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65606e+03 2.36006e+02 -1.83219e+02 -3.64644e+03 5.98072e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.92321e+03 4.04050e+02 -6.51916e+03 1.01559e+02 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.23043e+03 4.17840e-07 + + Step Time + 98300 98.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.32740e+01 1.85556e+02 6.36244e+01 4.53137e+01 -6.87235e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65475e+03 1.65972e+02 -1.83219e+02 -3.61042e+03 5.84048e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.92311e+03 4.03871e+02 -6.51924e+03 1.01514e+02 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.06849e+03 4.08819e-07 + + Step Time + 98400 98.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.89031e+01 1.57586e+02 4.37373e+01 3.30637e+01 -6.81042e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64425e+03 1.97476e+02 -1.83219e+02 -3.56100e+03 5.86771e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88583e+03 3.66681e+02 -6.51915e+03 9.21663e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.81271e+03 4.39754e-07 + + Step Time + 98500 98.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.61445e+01 1.76131e+02 4.82898e+01 3.40156e+01 -6.85421e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64953e+03 1.30162e+02 -1.83219e+02 -3.50961e+03 5.72864e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88717e+03 3.67794e+02 -6.51938e+03 9.24461e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.56276e+03 4.56166e-07 + + Step Time + 98600 98.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.43765e+01 1.66124e+02 4.81260e+01 3.72759e+01 -6.86428e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65296e+03 1.14782e+02 -1.83219e+02 -3.49590e+03 6.11412e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88712e+03 3.68015e+02 -6.51911e+03 9.25015e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.75318e+03 4.67160e-07 + + Step Time + 98700 98.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.49434e+01 1.58692e+02 5.23575e+01 4.24483e+01 -6.82377e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64977e+03 1.68773e+02 -1.83219e+02 -3.56350e+03 5.33116e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.91279e+03 3.93761e+02 -6.51903e+03 9.89729e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.54330e+03 4.32871e-07 + + Step Time + 98800 98.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.36297e+01 1.71840e+02 5.73942e+01 3.67582e+01 -6.89175e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65710e+03 1.57029e+02 -1.83219e+02 -3.56447e+03 5.50742e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.90996e+03 3.90626e+02 -6.51933e+03 9.81850e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.32623e+03 4.56460e-07 + + Step Time + 98900 98.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.91777e+01 1.66896e+02 6.10859e+01 4.75409e+01 -6.99277e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67466e+03 1.76529e+02 -1.83219e+02 -3.55381e+03 6.16911e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88577e+03 3.67023e+02 -6.51874e+03 9.22524e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.58931e+03 3.93496e-07 + + Step Time + 99000 99.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.90773e+01 1.85270e+02 3.62873e+01 2.63343e+01 -6.73703e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63230e+03 1.62149e+02 -1.83219e+02 -3.57495e+03 5.80276e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.91005e+03 3.90795e+02 -6.51926e+03 9.82275e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.90132e+03 4.41338e-07 + + Step Time + 99100 99.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.06320e+01 1.89537e+02 4.14218e+01 3.29427e+01 -6.82287e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64513e+03 1.75430e+02 -1.83219e+02 -3.60160e+03 5.80649e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.91874e+03 3.99554e+02 -6.51918e+03 1.00429e+02 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.21465e+03 4.40746e-07 + + Step Time + 99200 99.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.22112e+01 1.67506e+02 5.18834e+01 4.03822e+01 -6.84378e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65052e+03 1.95776e+02 -1.83219e+02 -3.57024e+03 5.74733e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87559e+03 3.56755e+02 -6.51883e+03 8.96714e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.17955e+03 4.27414e-07 + + Step Time + 99300 99.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.36706e+01 1.67628e+02 4.89768e+01 3.77901e+01 -6.90271e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66116e+03 1.58688e+02 -1.83219e+02 -3.56330e+03 5.69163e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.92091e+03 4.01741e+02 -6.51917e+03 1.00979e+02 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.24300e+03 4.74882e-07 + + Step Time + 99400 99.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.72271e+01 1.59107e+02 4.89969e+01 3.91939e+01 -6.82103e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64410e+03 1.46989e+02 -1.83219e+02 -3.51162e+03 6.32964e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87095e+03 3.52057e+02 -6.51889e+03 8.84906e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.61461e+03 4.28912e-07 + + Step Time + 99500 99.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.18877e+01 1.80695e+02 4.23519e+01 3.60363e+01 -6.90814e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65970e+03 1.71513e+02 -1.83219e+02 -3.55256e+03 6.26166e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88729e+03 3.68139e+02 -6.51915e+03 9.25328e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -1.88023e+03 4.02178e-07 + + Step Time + 99600 99.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.90110e+01 1.75200e+02 4.43911e+01 3.44719e+01 -6.85854e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66008e+03 1.62769e+02 -1.83219e+02 -3.53064e+03 5.79746e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88698e+03 3.67958e+02 -6.51902e+03 9.24872e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.16086e+03 4.44616e-07 + + Step Time + 99700 99.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.87061e+01 1.69836e+02 4.44691e+01 3.68155e+01 -6.88088e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65558e+03 1.64395e+02 -1.83219e+02 -3.53553e+03 5.72837e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88970e+03 3.70750e+02 -6.51895e+03 9.31891e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.98396e+03 4.36584e-07 + + Step Time + 99800 99.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.66736e+01 1.78143e+02 4.69673e+01 3.63762e+01 -6.90716e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66162e+03 1.59831e+02 -1.83219e+02 -3.54843e+03 6.11236e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.89106e+03 3.72019e+02 -6.51905e+03 9.35079e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.06930e+03 4.47397e-07 + + Step Time + 99900 99.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.74072e+01 1.69347e+02 3.75744e+01 3.09486e+01 -6.72642e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63517e+03 1.50489e+02 -1.83219e+02 -3.52873e+03 6.36699e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.88440e+03 3.65465e+02 -6.51894e+03 9.18608e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -3.50154e+03 4.12133e-07 + + Step Time + 100000 100.00000 + +Writing checkpoint, step 100000 at Thu Apr 28 23:05:32 2022 + + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.38506e+01 1.79412e+02 4.66859e+01 3.98203e+01 -6.85824e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65553e+03 1.47052e+02 -1.83219e+02 -3.56392e+03 5.97283e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.91297e+03 3.93809e+02 -6.51917e+03 9.89851e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.38083e+03 4.55114e-07 + + +Energy conservation over simulation part #1 of length 100 ns, time 0 to 100 ns + Conserved energy drift: -2.66e-06 kJ/mol/ps per atom + + + <====== ############### ==> + <==== A V E R A G E S ====> + <== ############### ======> + + Statistics over 100001 steps using 1001 frames + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 1.98263e+01 1.68141e+02 4.75658e+01 3.61661e+01 -6.84869e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65089e+03 1.44107e+02 -1.83219e+02 -3.51380e+03 6.18137e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -6.87714e+03 3.58414e+02 -6.51873e+03 9.00884e+01 -7.14407e+02 + Pressure (bar) Constr. rmsd + -2.80144e+03 0.00000e+00 + + Total Virial (kJ/mol) + 4.55286e+02 4.38863e+01 1.40587e+01 + 4.38863e+01 4.82441e+02 5.88925e+00 + 1.40587e+01 5.88924e+00 5.02168e+02 + + Pressure (bar) + -2.61183e+03 -3.58872e+02 -1.15515e+02 + -3.58872e+02 -2.82491e+03 -3.89123e+01 + -1.15515e+02 -3.89122e+01 -2.96757e+03 + + + M E G A - F L O P S A C C O U N T I N G + + NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels + RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table + W3=SPC/TIP3p W4=TIP4p (single or pairs) + V&F=Potential and force V=Potential only F=Force only + + Computing: M-Number M-Flops % Flops +----------------------------------------------------------------------------- + Pair Search distance check 1027.746210 9249.716 1.2 + NxN Ewald Elec. + LJ [F] 6846.644864 451878.561 58.2 + NxN Ewald Elec. + LJ [V&F] 69.178896 7402.142 1.0 + NxN Ewald Elec. [F] 3912.541504 238665.032 30.7 + NxN Ewald Elec. [V&F] 39.575280 3324.324 0.4 + 1,4 nonbonded interactions 10.400104 936.009 0.1 + Calc Weights 121.201212 4363.244 0.6 + Spread Q Bspline 2585.625856 5171.252 0.7 + Gather F Bspline 2585.625856 15513.755 2.0 + 3D-FFT 3716.837168 29734.697 3.8 + Solve PME 14.400144 921.609 0.1 + Shift-X 4.040404 24.242 0.0 + Bonds 3.900039 230.102 0.0 + Angles 21.700217 3645.636 0.5 + Propers 10.400104 2381.624 0.3 + Impropers 3.900039 811.208 0.1 + Virial 0.449449 8.090 0.0 + Stop-CM 0.404808 4.048 0.0 + Calc-Ekin 8.080808 218.182 0.0 + Lincs 25.200756 1512.045 0.2 + Lincs-Mat 151.204536 604.818 0.1 + Constraint-V 50.401008 453.609 0.1 + Constraint-Vir 0.252252 6.054 0.0 +----------------------------------------------------------------------------- + Total 777060.000 100.0 +----------------------------------------------------------------------------- + + + R E A L C Y C L E A N D T I M E A C C O U N T I N G + +On 1 MPI rank + + Computing: Num Num Call Wall time Giga-Cycles + Ranks Threads Count (s) total sum % +----------------------------------------------------------------------------- + Neighbor search 1 1 10001 4.041 11.328 16.4 + Force 1 1 100001 14.312 40.117 58.0 + PME mesh 1 1 100001 5.025 14.086 20.3 + NB X/F buffer ops. 1 1 190001 0.172 0.482 0.7 + Write traj. 1 1 1001 0.061 0.171 0.2 + Update 1 1 100001 0.118 0.332 0.5 + Constraints 1 1 100003 0.794 2.225 3.2 + Rest 0.172 0.481 0.7 +----------------------------------------------------------------------------- + Total 24.695 69.221 100.0 +----------------------------------------------------------------------------- + Breakdown of PME mesh computation +----------------------------------------------------------------------------- + PME spread 1 1 100001 2.099 5.884 8.5 + PME gather 1 1 100001 1.426 3.998 5.8 + PME 3D-FFT 1 1 200002 0.969 2.717 3.9 + PME solve Elec 1 1 100001 0.503 1.411 2.0 +----------------------------------------------------------------------------- + +NOTE: 16 % of the run time was spent in pair search, + you might want to increase nstlist (this has no effect on accuracy) + + Core t (s) Wall t (s) (%) + Time: 24.695 24.695 100.0 + (ns/day) (hour/ns) +Performance: 349.871 0.069 +Finished mdrun on rank 0 Thu Apr 28 23:05:32 2022 + diff --git a/examples/larutan/UreaAir/SistemLarutan/nve.mdp b/examples/larutan/UreaAir/SistemLarutan/nve.mdp new file mode 100644 index 0000000..ab9ca9a --- /dev/null +++ b/examples/larutan/UreaAir/SistemLarutan/nve.mdp @@ -0,0 +1,35 @@ + +define = -DFLEXIBLE +integrator = md ; leap-frog integrator +nsteps = 100000 ; 1 * 500000 = 50 ps +dt = 0.001 ; 0.5 fs +nstxout = 100 ; save coordinates every 1.0 ps +nstenergy = 100 ; save energies every 1.0 ps +nstlog = 100 ; update log file every 1.0 ps + +; Bond parameters +continuation = no ; first dynamics run +constraint_algorithm = lincs ; holonomic constraints +constraints = h-bonds ; bonds involving H are constrained +lincs_iter = 1 ; accuracy of LINCS +lincs_order = 4 ; also related to accuracy +; Nonbonded settings +cutoff-scheme = Verlet ; Buffered neighbor searching +ns_type = grid ; search neighboring grid cells +nstlist = 10 ; 20 fs, largely irrelevant with Verlet +rcoulomb = 0.7113990804113833 ; short-range electrostatic cutoff (in nm) +rvdw = 0.7113990804113833 ; short-range van der Waals cutoff (in nm) +DispCorr = EnerPres ; account for cut-off vdW scheme +; Electrostatics +coulombtype = PME ; Particle Mesh Ewald for long-range electrostatics +pme_order = 4 ; cubic interpolation +fourierspacing = 0.16 ; grid spacing for FFT +; Temperature coupling is off +tcoupl = no ; no temperature coupling in NVE +; Pressure coupling is off +pcoupl = no ; no pressure coupling in NVE +; Periodic boundary conditions +pbc = xyz ; 3-D PBC +; Velocity generation +gen_vel = no ; Velocity generation is off + diff --git a/examples/larutan/UreaAir/SistemLarutan/nve.tpr b/examples/larutan/UreaAir/SistemLarutan/nve.tpr new file mode 100644 index 0000000..8aa38e6 Binary files /dev/null and b/examples/larutan/UreaAir/SistemLarutan/nve.tpr differ diff --git a/examples/larutan/UreaAir/SistemLarutan/nve.trr b/examples/larutan/UreaAir/SistemLarutan/nve.trr new file mode 100644 index 0000000..b3fa74e Binary files /dev/null and b/examples/larutan/UreaAir/SistemLarutan/nve.trr differ diff --git a/examples/larutan/UreaAir/SistemLarutan/nvep.cpt b/examples/larutan/UreaAir/SistemLarutan/nvep.cpt new file mode 100644 index 0000000..23f1984 Binary files /dev/null and b/examples/larutan/UreaAir/SistemLarutan/nvep.cpt differ diff --git a/examples/larutan/UreaAir/SistemLarutan/nvep.edr b/examples/larutan/UreaAir/SistemLarutan/nvep.edr new file mode 100644 index 0000000..4e08976 Binary files /dev/null and b/examples/larutan/UreaAir/SistemLarutan/nvep.edr differ diff --git a/examples/larutan/UreaAir/SistemLarutan/nvep.gro b/examples/larutan/UreaAir/SistemLarutan/nvep.gro new file mode 100644 index 0000000..edba7b4 --- /dev/null +++ b/examples/larutan/UreaAir/SistemLarutan/nvep.gro @@ -0,0 +1,407 @@ +system + 404 + 1SLV O 1 0.465 1.136 0.993 0.5148 -1.0740 -0.1109 + 1SLV H 2 0.394 1.068 0.977 -0.2969 0.6942 1.4756 + 1SLV H1 3 0.493 1.169 0.902 0.8533 0.5521 -0.2510 + 2SLV O 4 1.190 1.301 1.534 0.0421 -0.4070 -0.0907 + 2SLV H 5 1.238 1.224 1.500 0.7208 -0.8685 0.9454 + 2SLV H1 6 1.219 1.297 1.629 0.5919 -1.4723 2.8277 + 3SLV O 7 0.332 0.554 0.142 -0.0674 -0.2163 -0.0160 + 3SLV H 8 0.273 0.600 0.075 -1.5600 0.7224 -1.3708 + 3SLV H1 9 0.368 0.475 0.103 0.9280 -0.0829 -0.6440 + 4SLV O 10 0.085 1.272 1.588 0.3763 0.0182 0.3278 + 4SLV H 11 0.172 1.281 1.539 2.4389 -3.9263 -0.2781 + 4SLV H1 12 0.064 1.183 1.574 -0.7195 0.4013 1.5070 + 5SLV O 13 0.386 1.136 0.699 -0.7421 -0.7062 0.7892 + 5SLV H 14 0.456 1.118 0.627 -0.5522 -2.3813 -2.1701 + 5SLV H1 15 0.299 1.110 0.662 2.7293 -0.3559 0.9482 + 6SLV O 16 1.513 0.352 1.008 -0.4282 -0.0468 0.2309 + 6SLV H 17 1.542 0.295 1.083 1.9440 1.4312 -0.3559 + 6SLV H1 18 1.454 0.299 0.945 -2.7212 -1.1094 2.1236 + 7SLV O 19 0.936 1.554 0.215 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113URA H 401 1.756 1.299 0.508 -0.5020 -0.8130 1.7169 + 113URA H1 402 1.622 1.407 0.449 1.5072 -1.9999 -2.3516 + 113URA H2 403 1.487 1.497 0.624 0.2406 -0.0114 1.0128 + 113URA H3 404 1.436 1.377 0.744 0.3068 3.2607 0.6784 + 1.60651 1.60651 1.60651 diff --git a/examples/larutan/UreaAir/SistemLarutan/nvep.log b/examples/larutan/UreaAir/SistemLarutan/nvep.log new file mode 100644 index 0000000..686e35e --- /dev/null +++ b/examples/larutan/UreaAir/SistemLarutan/nvep.log @@ -0,0 +1,721 @@ + :-) GROMACS - gmx mdrun, 2021.3 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021.3 +Executable: /usr/local/gromacs/bin/gmx +Data prefix: /usr/local/gromacs +Working dir: /home/adit/MySoftware/CMMDE/test/larutan/SistemLarutan +Process ID: 58606 +Command line: + gmx -quiet mdrun -deffnm nvep -ntmpi 1 -v true + +GROMACS version: 2021.3 +Verified release checksum is c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb +Precision: mixed +Memory model: 64 bit +MPI library: thread_mpi +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: AVX2_256 +FFT library: fftw-3.3.8-sse2-avx-avx2-avx2_128 +RDTSCP usage: enabled +TNG support: enabled +Hwloc support: disabled +Tracing support: disabled +C compiler: /usr/bin/cc GNU 9.3.0 +C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /usr/bin/c++ GNU 9.3.0 +C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 4 cores, 8 logical cores +Hardware detected: + CPU info: + Vendor: Intel + Brand: 11th Gen Intel(R) Core(TM) i7-1165G7 @ 2.80GHz + Family: 6 Model: 140 Stepping: 1 + Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic + Number of AVX-512 FMA units: 1 (AVX2 is faster w/o 2 AVX-512 FMA units) + Hardware topology: Basic + Sockets, cores, and logical processors: + Socket 0: [ 0 4] [ 1 5] [ 2 6] [ 3 7] + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ +https://doi.org/10.5281/zenodo.5053201 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = md + tinit = 0 + dt = 0.0005 + nsteps = 10000 + init-step = 0 + simulation-part = 1 + mts = false + comm-mode = Linear + nstcomm = 100 + bd-fric = 0 + ld-seed = -1646010373 + emtol = 10 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 500 + nstvout = 500 + nstfout = 0 + nstlog = 500 + nstcalcenergy = 100 + nstenergy = 500 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 10 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = 0.005 + rlist = 0.711399 + coulombtype = PME + coulomb-modifier = Potential-shift + rcoulomb-switch = 0 + rcoulomb = 0.711399 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Potential-shift + rvdw-switch = 0 + rvdw = 0.711399 + DispCorr = EnerPres + table-extension = 1 + fourierspacing = 0.16 + fourier-nx = 12 + fourier-ny = 12 + fourier-nz = 12 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 0.001 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = No + nsttcouple = -1 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = No + pcoupltype = Isotropic + nstpcouple = -1 + tau-p = 1 + compressibility (3x3): + compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p (3x3): + ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + refcoord-scaling = No + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = true + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: + x: + E0 = 0 + omega = 0 + t0 = 0 + sigma = 0 + y: + E0 = 0 + omega = 0 + t0 = 0 + sigma = 0 + z: + E0 = 0 + omega = 0 + t0 = 0 + sigma = 0 + density-guided-simulation: + active = false + group = protein + similarity-measure = inner-product + atom-spreading-weight = unity + force-constant = 1e+09 + gaussian-transform-spreading-width = 0.2 + gaussian-transform-spreading-range-in-multiples-of-width = 4 + reference-density-filename = reference.mrc + nst = 1 + normalize-densities = true + adaptive-force-scaling = false + adaptive-force-scaling-time-constant = 4 + shift-vector = + transformation-matrix = +grpopts: + nrdf: 1209 + ref-t: 0 + tau-t: 0 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Can not increase nstlist because an NVE ensemble is used +Using 1 MPI thread +Using 1 OpenMP thread + + +NOTE: Thread affinity was not set. +System total charge: -0.000 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.227763 nm for Ewald +Potential shift: LJ r^-12: -5.952e+01 r^-6: -7.715e+00, Ewald -1.406e-05 +Initialized non-bonded Ewald tables, spacing: 7.87e-04 size: 905 + +Generated table with 855 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 855 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 855 data points for 1-4 LJ12. +Tabscale = 500 points/nm + +Long Range LJ corr.: 4.1484e-04 + + +Using SIMD 4x8 nonbonded short-range kernels + +Using a 4x8 pair-list setup: + updated every 10 steps, buffer 0.000 nm, rlist 0.711 nm + +Using Lorentz-Berthelot Lennard-Jones combination rule +There are: 404 Atoms +Center of mass motion removal mode is Linear +We have the following groups for center of mass motion removal: + 0: rest + +Started mdrun on rank 0 Thu Apr 28 23:06:12 2022 + + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.99428e+01 3.56180e+02 1.08426e+02 6.24313e+01 -6.83991e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66811e+03 -1.26387e+02 -1.88869e+02 -2.39119e+03 1.31181e+02 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -5.66323e+03 1.12513e+03 -4.53810e+03 2.23858e+02 -7.58989e+02 + Pressure (bar) + 9.98538e+03 + + Step Time + 500 0.25000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.25881e+02 2.33194e+02 7.37560e+01 5.42421e+01 -6.90217e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67396e+03 -2.67822e+01 -1.88869e+02 -2.74424e+03 1.45849e+02 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -5.80783e+03 1.26905e+03 -4.53878e+03 2.52492e+02 -7.58989e+02 + Pressure (bar) + -8.07414e+03 + + Step Time + 1000 0.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.54823e+02 2.79331e+02 6.62055e+01 4.20885e+01 -6.77376e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64784e+03 1.66437e+01 -1.88869e+02 -2.69774e+03 1.18650e+02 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -5.76348e+03 1.22477e+03 -4.53871e+03 2.43683e+02 -7.58989e+02 + Pressure (bar) + 1.19652e+03 + + Step Time + 1500 0.75000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.34694e+02 2.58759e+02 1.00357e+02 6.36489e+01 -6.95575e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67504e+03 -8.12779e+01 -1.88869e+02 -2.59040e+03 1.27310e+02 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -5.75777e+03 1.21899e+03 -4.53878e+03 2.42532e+02 -7.58989e+02 + Pressure (bar) + 7.92818e+02 + + Step Time + 2000 1.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.96694e+02 3.11317e+02 7.99523e+01 6.08277e+01 -6.78185e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66116e+03 -5.44866e+01 -1.88869e+02 -2.70159e+03 1.22550e+02 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -5.74154e+03 1.20322e+03 -4.53832e+03 2.39395e+02 -7.58989e+02 + Pressure (bar) + -4.60449e+03 + + Step Time + 2500 1.25000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.52754e+02 2.93479e+02 8.33528e+01 6.02577e+01 -6.93942e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67242e+03 -4.20954e+01 -1.88869e+02 -2.68881e+03 1.27354e+02 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -5.78193e+03 1.24283e+03 -4.53910e+03 2.47276e+02 -7.58989e+02 + Pressure (bar) + 5.62425e+02 + + Step Time + 3000 1.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.97143e+02 2.69501e+02 8.74233e+01 6.83455e+01 -7.12990e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.69489e+03 7.64003e+01 -1.88869e+02 -2.84679e+03 1.25492e+02 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -5.81337e+03 1.27466e+03 -4.53871e+03 2.53608e+02 -7.58989e+02 + Pressure (bar) + 9.92100e+02 + + Step Time + 3500 1.75000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.89762e+02 2.85771e+02 8.38730e+01 5.10484e+01 -6.79658e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65433e+03 2.62536e+01 -1.88869e+02 -2.77233e+03 1.29480e+02 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -5.75614e+03 1.21805e+03 -4.53809e+03 2.42345e+02 -7.58989e+02 + Pressure (bar) + 2.45534e+02 + + Step Time + 4000 2.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.54975e+02 3.18450e+02 7.77050e+01 5.47855e+01 -6.72105e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64533e+03 -9.41769e+01 -1.88869e+02 -2.61913e+03 1.42950e+02 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -5.70537e+03 1.16719e+03 -4.53818e+03 2.32225e+02 -7.58989e+02 + Pressure (bar) + -3.35894e+03 + + Step Time + 4500 2.25000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.33481e+02 3.04330e+02 6.62906e+01 4.86214e+01 -7.00843e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68251e+03 2.42634e+00 -1.88869e+02 -2.80236e+03 1.24136e+02 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -5.80146e+03 1.26328e+03 -4.53819e+03 2.51343e+02 -7.58989e+02 + Pressure (bar) + 2.14624e+02 + + Step Time + 5000 2.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.39930e+02 2.92891e+02 6.96768e+01 4.67481e+01 -6.73381e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64604e+03 1.34066e+01 -1.88869e+02 -2.77588e+03 1.32168e+02 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -5.72271e+03 1.18527e+03 -4.53744e+03 2.35823e+02 -7.58989e+02 + Pressure (bar) + -4.56350e+03 + + Step Time + 5500 2.75000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.52495e+02 2.35887e+02 8.33571e+01 5.38983e+01 -6.82821e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67800e+03 -4.82545e+01 -1.88869e+02 -2.61424e+03 1.47474e+02 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -5.76308e+03 1.22459e+03 -4.53849e+03 2.43646e+02 -7.58989e+02 + Pressure (bar) + -1.02638e+03 + + Step Time + 6000 3.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.13147e+02 2.39011e+02 7.33941e+01 5.34968e+01 -6.90967e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66805e+03 -2.18502e+01 -1.88869e+02 -2.66729e+03 1.24804e+02 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -5.74912e+03 1.21058e+03 -4.53853e+03 2.40860e+02 -7.58989e+02 + Pressure (bar) + 1.27520e+02 + + Step Time + 6500 3.25000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.09016e+02 2.67246e+02 7.87046e+01 4.63376e+01 -6.84008e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65858e+03 -2.66303e+01 -1.88869e+02 -2.75379e+03 1.41538e+02 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -5.79187e+03 1.25337e+03 -4.53850e+03 2.49372e+02 -7.58989e+02 + Pressure (bar) + -7.49130e+02 + + Step Time + 7000 3.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.09334e+02 2.45946e+02 7.02546e+01 4.56670e+01 -6.84456e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65914e+03 2.07605e+01 -1.88869e+02 -2.71921e+03 1.12711e+02 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -5.76939e+03 1.23114e+03 -4.53825e+03 2.44950e+02 -7.58989e+02 + Pressure (bar) + 1.46120e+03 + + Step Time + 7500 3.75000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.49179e+02 2.52384e+02 9.55043e+01 7.34459e+01 -6.93976e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68927e+03 -1.31437e+01 -1.88869e+02 -2.71160e+03 1.24890e+02 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -5.71442e+03 1.17642e+03 -4.53800e+03 2.34063e+02 -7.58989e+02 + Pressure (bar) + -1.39160e+03 + + Step Time + 8000 4.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.01540e+02 2.89778e+02 7.96111e+01 5.42763e+01 -6.87444e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67127e+03 2.74904e+01 -1.88869e+02 -2.70070e+03 1.34246e+02 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -5.68078e+03 1.14344e+03 -4.53733e+03 2.27501e+02 -7.58989e+02 + Pressure (bar) + 1.73129e+03 + + Step Time + 8500 4.25000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.89698e+02 2.90379e+02 7.49347e+01 5.73303e+01 -6.88700e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66852e+03 -7.42266e+01 -1.88869e+02 -2.63272e+03 1.30490e+02 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -5.72838e+03 1.19016e+03 -4.53823e+03 2.36795e+02 -7.58989e+02 + Pressure (bar) + 6.72412e+02 + + Step Time + 9000 4.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.07260e+02 2.93818e+02 7.52461e+01 4.52379e+01 -6.95643e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68113e+03 -1.77533e+01 -1.88869e+02 -2.69938e+03 1.30683e+02 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -5.74184e+03 1.20329e+03 -4.53855e+03 2.39408e+02 -7.58989e+02 + Pressure (bar) + -9.66020e+02 + + Step Time + 9500 4.75000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.28822e+02 2.95144e+02 9.61802e+01 6.31835e+01 -6.87580e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66657e+03 6.08919e+00 -1.88869e+02 -2.85020e+03 1.23600e+02 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -5.79949e+03 1.26174e+03 -4.53775e+03 2.51039e+02 -7.58989e+02 + Pressure (bar) + 1.07906e+03 + + Step Time + 10000 5.00000 + +Writing checkpoint, step 10000 at Thu Apr 28 23:06:14 2022 + + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.43095e+02 3.02972e+02 8.56095e+01 5.28222e+01 -6.79941e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64613e+03 4.37440e+01 -1.88869e+02 -2.85200e+03 1.21920e+02 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -5.74364e+03 1.20669e+03 -4.53695e+03 2.40084e+02 -7.58989e+02 + Pressure (bar) + -2.16015e+03 + + +Energy conservation over simulation part #1 of length 5 ns, time 0 to 5 ns + Conserved energy drift: 5.67e-04 kJ/mol/ps per atom + + + <====== ############### ==> + <==== A V E R A G E S ====> + <== ############### ======> + + Statistics over 10001 steps using 101 frames + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.92533e+02 2.81408e+02 8.22884e+01 5.44070e+01 -6.86595e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66662e+03 -1.00313e+01 -1.88869e+02 -2.72729e+03 1.31145e+02 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -5.75789e+03 1.21962e+03 -4.53827e+03 2.42658e+02 -7.58989e+02 + Pressure (bar) + -7.07579e+02 + + Total Virial (kJ/mol) + 4.81421e+02 -5.11129e+00 -4.31531e+00 + -5.11134e+00 5.01042e+02 2.15936e+01 + -4.31542e+00 2.15934e+01 5.02170e+02 + + Pressure (bar) + -6.17553e+02 1.73841e+01 4.89267e+01 + 1.73845e+01 -7.36802e+02 -1.94815e+02 + 4.89275e+01 -1.94814e+02 -7.68383e+02 + + + M E G A - F L O P S A C C O U N T I N G + + NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels + RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table + W3=SPC/TIP3p W4=TIP4p (single or pairs) + V&F=Potential and force V=Potential only F=Force only + + Computing: M-Number M-Flops % Flops +----------------------------------------------------------------------------- + Pair Search distance check 86.774298 780.969 1.2 + NxN Ewald Elec. + LJ [F] 554.883184 36622.290 57.1 + NxN Ewald Elec. + LJ [V&F] 5.670848 606.781 0.9 + NxN Ewald Elec. [F] 316.401424 19300.487 30.1 + NxN Ewald Elec. [V&F] 3.224800 270.883 0.4 + 1,4 nonbonded interactions 1.040104 93.609 0.1 + Calc Weights 12.121212 436.364 0.7 + Spread Q Bspline 258.585856 517.172 0.8 + Gather F Bspline 258.585856 1551.515 2.4 + 3D-FFT 371.717168 2973.737 4.6 + Solve PME 1.440144 92.169 0.1 + Shift-X 0.404404 2.426 0.0 + Bonds 2.910291 171.707 0.3 + Angles 2.170217 364.596 0.6 + Propers 1.040104 238.184 0.4 + Impropers 0.390039 81.128 0.1 + Virial 0.045349 0.816 0.0 + Stop-CM 0.040804 0.408 0.0 + Calc-Ekin 0.808808 21.838 0.0 +----------------------------------------------------------------------------- + Total 64127.080 100.0 +----------------------------------------------------------------------------- + + + R E A L C Y C L E A N D T I M E A C C O U N T I N G + +On 1 MPI rank + + Computing: Num Num Call Wall time Giga-Cycles + Ranks Threads Count (s) total sum % +----------------------------------------------------------------------------- + Neighbor search 1 1 1001 0.355 0.996 17.4 + Force 1 1 10001 1.211 3.396 59.2 + PME mesh 1 1 10001 0.411 1.151 20.1 + NB X/F buffer ops. 1 1 19001 0.017 0.049 0.9 + Write traj. 1 1 21 0.023 0.064 1.1 + Update 1 1 10001 0.012 0.033 0.6 + Rest 0.016 0.044 0.8 +----------------------------------------------------------------------------- + Total 2.045 5.733 100.0 +----------------------------------------------------------------------------- + Breakdown of PME mesh computation +----------------------------------------------------------------------------- + PME spread 1 1 10001 0.176 0.492 8.6 + PME gather 1 1 10001 0.129 0.363 6.3 + PME 3D-FFT 1 1 20002 0.051 0.143 2.5 + PME solve Elec 1 1 10001 0.052 0.145 2.5 +----------------------------------------------------------------------------- + +NOTE: 17 % of the run time was spent in pair search, + you might want to increase nstlist (this has no effect on accuracy) + + Core t (s) Wall t (s) (%) + Time: 2.045 2.045 100.0 + (ns/day) (hour/ns) +Performance: 211.244 0.114 +Finished mdrun on rank 0 Thu Apr 28 23:06:14 2022 + diff --git a/examples/larutan/UreaAir/SistemLarutan/nvep.mdp b/examples/larutan/UreaAir/SistemLarutan/nvep.mdp new file mode 100644 index 0000000..82c0a01 --- /dev/null +++ b/examples/larutan/UreaAir/SistemLarutan/nvep.mdp @@ -0,0 +1,37 @@ + +title = NVE Production +; Run parameters +integrator = md ; leap-frog integrator +nsteps = 10000 ; +dt = 0.0005 ; in ps +; Output control +nstxout = 500 ; save coordinates every 1.0 ps +nstvout = 500 ; save velocities every 1.0 ps +nstenergy = 500 ; save energies every 1.0 ps +nstlog = 500 ; update log file every 1.0 ps +; Bond parameters +continuation = yes ; if no => first dynamics run +; Neighborsearching +cutoff-scheme = Verlet +ns_type = grid ; search neighboring grid cells +nstlist = 10 ; 20 fs, largely irrelevant with Verlet scheme +rcoulomb = 0.7113990804113833 ; short-range electrostatic cutoff (in nm) +rvdw = 0.7113990804113833 ; short-range van der Waals cutoff (in nm) +; Electrostatics +coulombtype = PME ; Particle Mesh Ewald for long-range electrostatics +pme_order = 4 ; cubic interpolation +fourierspacing = 0.16 ; grid spacing for FFT +; Temperature coupling is off +tcoupl = no ; modified Berendsen thermostat + +; Pressure coupling is off in NVE simulation +pcoupl = no ; Pressure coupling on in NPT + + +; Periodic boundary conditions +pbc = xyz ; 3-D PBC +; Dispersion correction +DispCorr = EnerPres ; account for cut-off vdW scheme +; Velocity generation +gen_vel = no ; Velocity generation is off + diff --git a/examples/larutan/UreaAir/SistemLarutan/nvep.tpr b/examples/larutan/UreaAir/SistemLarutan/nvep.tpr new file mode 100644 index 0000000..405fab9 Binary files /dev/null and b/examples/larutan/UreaAir/SistemLarutan/nvep.tpr differ diff --git a/examples/larutan/UreaAir/SistemLarutan/nvep.trr b/examples/larutan/UreaAir/SistemLarutan/nvep.trr new file mode 100644 index 0000000..66025cb Binary files /dev/null and b/examples/larutan/UreaAir/SistemLarutan/nvep.trr differ diff --git a/examples/larutan/UreaAir/SistemLarutan/nvt.cpt b/examples/larutan/UreaAir/SistemLarutan/nvt.cpt new file mode 100644 index 0000000..b7c1293 Binary files /dev/null and b/examples/larutan/UreaAir/SistemLarutan/nvt.cpt differ diff --git a/examples/larutan/UreaAir/SistemLarutan/nvt.edr b/examples/larutan/UreaAir/SistemLarutan/nvt.edr new file mode 100644 index 0000000..bc52e3f Binary files /dev/null and b/examples/larutan/UreaAir/SistemLarutan/nvt.edr differ diff --git a/examples/larutan/UreaAir/SistemLarutan/nvt.gro b/examples/larutan/UreaAir/SistemLarutan/nvt.gro new file mode 100644 index 0000000..76b973e --- /dev/null +++ b/examples/larutan/UreaAir/SistemLarutan/nvt.gro @@ -0,0 +1,407 @@ +system + 404 + 1SLV O 1 0.458 1.213 0.744 -0.0474 -0.1321 -0.4704 + 1SLV H 2 0.435 1.307 0.752 -0.1243 -0.1785 -0.1699 + 1SLV H1 3 0.500 1.177 0.824 -0.7140 -0.8319 -0.4395 + 2SLV O 4 1.545 1.463 1.490 -0.4126 0.3276 -0.1387 + 2SLV H 5 1.583 1.550 1.508 -1.7833 1.5081 -2.6615 + 2SLV H1 6 1.606 1.392 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b/examples/larutan/UreaAir/SistemLarutan/nvt.log new file mode 100644 index 0000000..c7509f0 --- /dev/null +++ b/examples/larutan/UreaAir/SistemLarutan/nvt.log @@ -0,0 +1,1792 @@ + :-) GROMACS - gmx mdrun, 2021.3 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021.3 +Executable: /usr/local/gromacs/bin/gmx +Data prefix: /usr/local/gromacs +Working dir: /home/adit/MySoftware/CMMDE/test/larutan/SistemLarutan +Process ID: 58328 +Command line: + gmx -quiet mdrun -deffnm nvt -ntmpi 1 -v true + +GROMACS version: 2021.3 +Verified release checksum is c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb +Precision: mixed +Memory model: 64 bit +MPI library: thread_mpi +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: AVX2_256 +FFT library: fftw-3.3.8-sse2-avx-avx2-avx2_128 +RDTSCP usage: enabled +TNG support: enabled +Hwloc support: disabled +Tracing support: disabled +C compiler: /usr/bin/cc GNU 9.3.0 +C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /usr/bin/c++ GNU 9.3.0 +C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 4 cores, 8 logical cores +Hardware detected: + CPU info: + Vendor: Intel + Brand: 11th Gen Intel(R) Core(TM) i7-1165G7 @ 2.80GHz + Family: 6 Model: 140 Stepping: 1 + Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic + Number of AVX-512 FMA units: 1 (AVX2 is faster w/o 2 AVX-512 FMA units) + Hardware topology: Basic + Sockets, cores, and logical processors: + Socket 0: [ 0 4] [ 1 5] [ 2 6] [ 3 7] + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ +https://doi.org/10.5281/zenodo.5053201 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = md + tinit = 0 + dt = 0.001 + nsteps = 100000 + init-step = 0 + simulation-part = 1 + mts = false + comm-mode = Linear + nstcomm = 100 + bd-fric = 0 + ld-seed = -353377329 + emtol = 10 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 100 + nstvout = 0 + nstfout = 0 + nstlog = 1000 + nstcalcenergy = 100 + nstenergy = 1000 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 10 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = 0.005 + rlist = 0.711399 + coulombtype = PME + coulomb-modifier = Potential-shift + rcoulomb-switch = 0 + rcoulomb = 0.711399 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Potential-shift + rvdw-switch = 0 + rvdw = 0.711399 + DispCorr = EnerPres + table-extension = 1 + fourierspacing = 0.16 + fourier-nx = 12 + fourier-ny = 12 + fourier-nz = 12 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 0.001 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = V-rescale + nsttcouple = 10 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = No + pcoupltype = Isotropic + nstpcouple = -1 + tau-p = 1 + compressibility (3x3): + compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p (3x3): + ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + refcoord-scaling = No + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = false + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: + x: + E0 = 0 + omega = 0 + t0 = 0 + sigma = 0 + y: + E0 = 0 + omega = 0 + t0 = 0 + sigma = 0 + z: + E0 = 0 + omega = 0 + t0 = 0 + sigma = 0 + density-guided-simulation: + active = false + group = protein + similarity-measure = inner-product + atom-spreading-weight = unity + force-constant = 1e+09 + gaussian-transform-spreading-width = 0.2 + gaussian-transform-spreading-range-in-multiples-of-width = 4 + reference-density-filename = reference.mrc + nst = 1 + normalize-densities = true + adaptive-force-scaling = false + adaptive-force-scaling-time-constant = 4 + shift-vector = + transformation-matrix = +grpopts: + nrdf: 957 + ref-t: 298.15 + tau-t: 0.1 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Changing nstlist from 10 to 80, rlist from 0.711399 to 0.800399 + +Using 1 MPI thread +Using 1 OpenMP thread + + +NOTE: Thread affinity was not set. +System total charge: -0.000 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.227763 nm for Ewald +Potential shift: LJ r^-12: -5.952e+01 r^-6: -7.715e+00, Ewald -1.406e-05 +Initialized non-bonded Ewald tables, spacing: 7.87e-04 size: 905 + +Generated table with 900 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 900 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 900 data points for 1-4 LJ12. +Tabscale = 500 points/nm + +Long Range LJ corr.: 4.1484e-04 + + +Using SIMD 4x8 nonbonded short-range kernels + +Using a dual 4x8 pair-list setup updated with dynamic pruning: + outer list: updated every 80 steps, buffer 0.089 nm, rlist 0.800 nm + inner list: updated every 22 steps, buffer 0.001 nm, rlist 0.712 nm +At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: + outer list: updated every 80 steps, buffer 0.199 nm, rlist 0.910 nm + inner list: updated every 22 steps, buffer 0.038 nm, rlist 0.749 nm + +Using Lorentz-Berthelot Lennard-Jones combination rule +Removing pbc first time + +Initializing LINear Constraint Solver + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije +LINCS: A Linear Constraint Solver for molecular simulations +J. Comp. Chem. 18 (1997) pp. 1463-1472 +-------- -------- --- Thank You --- -------- -------- + +The number of constraints is 252 + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +G. Bussi, D. Donadio and M. Parrinello +Canonical sampling through velocity rescaling +J. Chem. Phys. 126 (2007) pp. 014101 +-------- -------- --- Thank You --- -------- -------- + +There are: 404 Atoms + +Constraining the starting coordinates (step 0) + +Constraining the coordinates at t0-dt (step 0) +Center of mass motion removal mode is Linear +We have the following groups for center of mass motion removal: + 0: rest +RMS relative constraint deviation after constraining: 5.25e-07 +Initial temperature: 296.81 K + +Started mdrun on rank 0 Thu Apr 28 23:05:32 2022 + + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 2.43430e+01 1.82263e+02 4.60301e+01 3.91363e+01 -6.85936e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65592e+03 1.47428e+02 -1.83219e+02 -3.56558e+03 5.94920e+01 + Potential Kinetic En. Total Energy Conserved En. Temperature + -6.91289e+03 1.18260e+03 -5.73029e+03 -5.73029e+03 2.97250e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -1.52207e+03 5.42764e-07 + + Step Time + 1000 1.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.19249e+01 3.61338e+02 7.00767e+01 4.84390e+01 -6.86448e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65961e+03 7.19843e+00 -1.83219e+02 -2.54495e+03 1.33915e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.73175e+03 1.20032e+03 -4.53143e+03 -5.72597e+03 3.01704e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 1.24679e+02 5.72779e-07 + + Step Time + 2000 2.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.34139e+01 3.65380e+02 1.05521e+02 5.64058e+01 -6.85537e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65787e+03 -2.21942e+01 -1.83219e+02 -2.44063e+03 1.37363e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.58268e+03 1.20734e+03 -4.37534e+03 -5.72537e+03 3.03469e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -8.54787e+02 5.76912e-07 + + Step Time + 3000 3.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.40856e+01 3.02292e+02 8.26989e+01 4.98840e+01 -6.80754e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65921e+03 -9.61006e+01 -1.83219e+02 -2.40974e+03 1.28918e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.73720e+03 1.13594e+03 -4.60126e+03 -5.72579e+03 2.85522e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -1.70924e+03 5.90868e-07 + + Step Time + 4000 4.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.91628e+01 3.61484e+02 9.04247e+01 5.74302e+01 -6.79066e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66916e+03 -1.37299e+02 -1.83219e+02 -2.24828e+03 1.40438e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.54581e+03 1.14094e+03 -4.40487e+03 -5.72500e+03 2.86778e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -1.94178e+03 5.46595e-07 + + Step Time + 5000 5.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.49960e+01 3.50037e+02 7.86104e+01 4.27764e+01 -6.76027e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65992e+03 -6.85610e+01 -1.83219e+02 -2.38541e+03 1.35583e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.63186e+03 1.23266e+03 -4.39920e+03 -5.72456e+03 3.09833e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -2.68021e+02 5.50079e-07 + + Step Time + 6000 6.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.46450e+01 3.00402e+02 1.08338e+02 4.85075e+01 -6.74106e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64311e+03 -6.20964e+01 -1.83219e+02 -2.36954e+03 1.47033e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.61578e+03 1.14936e+03 -4.46642e+03 -5.72698e+03 2.88895e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -1.22531e+03 5.93213e-07 + + Step Time + 7000 7.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.14554e+01 3.26429e+02 7.96984e+01 6.30236e+01 -6.92817e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67755e+03 -8.90226e-01 -1.83219e+02 -2.46901e+03 1.19220e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.68777e+03 1.34783e+03 -4.33994e+03 -5.72717e+03 3.38782e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 1.82620e+03 6.87251e-07 + + Step Time + 8000 8.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.47893e+01 3.37439e+02 8.85355e+01 5.87884e+01 -6.75327e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68176e+03 -8.39143e+01 -1.83219e+02 -2.32977e+03 1.48636e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.57722e+03 1.18010e+03 -4.39713e+03 -5.72531e+03 2.96621e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 2.17831e+02 6.69755e-07 + + Step Time + 9000 9.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.98746e+01 3.37934e+02 9.95340e+01 5.71688e+01 -6.79279e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65883e+03 -6.66132e+01 -1.83219e+02 -2.39370e+03 1.43975e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.62067e+03 1.17584e+03 -4.44483e+03 -5.72465e+03 2.95550e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -1.46210e+03 5.40109e-07 + + Step Time + 10000 10.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.21046e+01 2.74629e+02 9.41148e+01 5.36028e+01 -6.83442e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66108e+03 -1.31713e+01 -1.83219e+02 -2.38691e+03 1.62590e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.61417e+03 1.11605e+03 -4.49812e+03 -5.72585e+03 2.80522e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -3.50054e+02 5.43011e-07 + + Step Time + 11000 11.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.04563e+01 3.84427e+02 9.10857e+01 6.09928e+01 -6.85313e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66110e+03 2.78540e+00 -1.83219e+02 -2.43011e+03 1.38460e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.55308e+03 1.23322e+03 -4.31986e+03 -5.72321e+03 3.09973e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 1.82808e+03 6.39453e-07 + + Step Time + 12000 12.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.67193e+01 3.23182e+02 9.24393e+01 6.66838e+01 -6.84811e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67434e+03 -7.59820e+01 -1.83219e+02 -2.37265e+03 1.40703e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.65331e+03 1.08660e+03 -4.56671e+03 -5.72431e+03 2.73120e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -1.00347e+03 5.68084e-07 + + Step Time + 13000 13.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.02974e+01 2.95101e+02 9.59060e+01 5.23671e+01 -6.69063e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63634e+03 -5.94410e+01 -1.83219e+02 -2.42312e+03 1.59100e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.65604e+03 1.12281e+03 -4.53322e+03 -5.72409e+03 2.82222e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -2.22134e+03 5.91845e-07 + + Step Time + 14000 14.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.39474e+01 3.23808e+02 8.18472e+01 4.96438e+01 -6.76330e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65982e+03 -6.22171e+01 -1.83219e+02 -2.35313e+03 1.42297e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.60361e+03 1.19212e+03 -4.41149e+03 -5.72399e+03 2.99643e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 6.65609e+02 6.11493e-07 + + Step Time + 15000 15.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.86028e+01 2.85310e+02 9.32474e+01 5.25856e+01 -6.84859e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65567e+03 4.84413e+01 -1.83219e+02 -2.44924e+03 1.58413e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.60838e+03 1.18471e+03 -4.42367e+03 -5.72469e+03 2.97781e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 1.11319e+03 5.61632e-07 + + Step Time + 16000 16.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.71175e+01 2.96957e+02 8.46774e+01 4.73925e+01 -6.82116e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65965e+03 -1.10722e+02 -1.83219e+02 -2.29169e+03 1.33105e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.63285e+03 1.26945e+03 -4.36340e+03 -5.72362e+03 3.19081e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -2.48884e+02 5.61155e-07 + + Step Time + 17000 17.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.68931e+01 2.72808e+02 8.77404e+01 6.09937e+01 -6.80777e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68380e+03 -1.04458e+02 -1.83219e+02 -2.32477e+03 1.36017e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.68860e+03 1.17011e+03 -4.51849e+03 -5.72525e+03 2.94111e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -1.71093e+03 5.34467e-07 + + Step Time + 18000 18.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.53678e+01 3.23130e+02 6.88924e+01 5.48719e+01 -6.82230e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66585e+03 5.56706e+01 -1.83219e+02 -2.49001e+03 1.40728e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.66724e+03 1.13854e+03 -4.52869e+03 -5.72620e+03 2.86176e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 8.55010e+02 5.65559e-07 + + Step Time + 19000 19.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.73471e+01 3.21359e+02 8.16224e+01 6.69358e+01 -6.93153e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68519e+03 -7.58395e+01 -1.83219e+02 -2.40307e+03 1.49190e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.67779e+03 1.18043e+03 -4.49736e+03 -5.72625e+03 2.96704e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 1.12426e+03 5.38134e-07 + + Step Time + 20000 20.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.02712e+01 3.31872e+02 7.24196e+01 4.45799e+01 -6.89351e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66788e+03 -6.13475e+01 -1.83219e+02 -2.33317e+03 1.69256e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.58411e+03 1.17948e+03 -4.40463e+03 -5.72630e+03 2.96466e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -1.75470e+02 5.48166e-07 + + Step Time + 21000 21.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.48981e+01 3.47605e+02 1.07937e+02 5.24028e+01 -6.71793e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64123e+03 -4.97542e+01 -1.83219e+02 -2.35243e+03 1.60264e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.50024e+03 1.24294e+03 -4.25730e+03 -5.72563e+03 3.12416e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -3.00228e+01 5.68270e-07 + + Step Time + 22000 22.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 9.02943e+01 3.21159e+02 8.95162e+01 6.64811e+01 -6.99887e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.69940e+03 1.09676e+01 -1.83219e+02 -2.40852e+03 1.50152e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.56956e+03 1.21105e+03 -4.35851e+03 -5.72448e+03 3.04401e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 2.29114e+03 4.92215e-07 + + Step Time + 23000 23.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.27089e+01 3.10427e+02 8.29393e+01 6.00262e+01 -6.83144e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64930e+03 -5.38007e+01 -1.83219e+02 -2.34472e+03 1.55692e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.57608e+03 1.16783e+03 -4.40825e+03 -5.72494e+03 2.93537e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -2.27075e+03 5.83823e-07 + + Step Time + 24000 24.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.82697e+01 2.69560e+02 9.27102e+01 5.39363e+01 -6.82767e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65627e+03 -1.18219e+02 -1.83219e+02 -2.30061e+03 1.56565e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.64411e+03 1.20501e+03 -4.43910e+03 -5.72490e+03 3.02882e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -1.27185e+03 6.18051e-07 + + Step Time + 25000 25.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.63997e+01 3.03302e+02 8.36145e+01 4.96375e+01 -6.89436e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68336e+03 -1.11135e+02 -1.83219e+02 -2.31990e+03 1.31190e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.68037e+03 1.09413e+03 -4.58624e+03 -5.72292e+03 2.75012e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -1.86342e+03 5.00170e-07 + + Step Time + 26000 26.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.49780e+01 2.86879e+02 6.88848e+01 4.53307e+01 -6.78807e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65444e+03 -1.51525e+02 -1.83219e+02 -2.31698e+03 1.45448e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.71143e+03 1.16791e+03 -4.54352e+03 -5.72549e+03 2.93557e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -1.06488e+03 5.32948e-07 + + Step Time + 27000 27.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.27779e+01 3.11017e+02 1.15540e+02 6.74934e+01 -7.06212e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.69119e+03 -1.22700e+02 -1.83219e+02 -2.31597e+03 1.31652e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.64166e+03 1.17313e+03 -4.46852e+03 -5.72484e+03 2.94870e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -5.96413e+01 5.06932e-07 + + Step Time + 28000 28.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.74738e+01 3.14795e+02 9.66339e+01 6.21677e+01 -6.81136e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66432e+03 -1.23475e+02 -1.83219e+02 -2.34008e+03 1.56248e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.63059e+03 1.25201e+03 -4.37858e+03 -5.72517e+03 3.14697e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -1.00239e+03 6.02200e-07 + + Step Time + 29000 29.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.69123e+01 2.91671e+02 9.45816e+01 7.17214e+01 -6.79150e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64568e+03 -6.66640e+01 -1.83219e+02 -2.33045e+03 1.31725e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.57619e+03 1.18426e+03 -4.39194e+03 -5.72441e+03 2.97666e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -2.18621e+03 5.93071e-07 + + Step Time + 30000 30.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.27977e+01 2.87912e+02 8.64818e+01 6.32246e+01 -6.96432e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68174e+03 -1.67529e+02 -1.83219e+02 -2.19081e+03 1.55737e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.57412e+03 1.11661e+03 -4.45751e+03 -5.72363e+03 2.80662e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -1.11585e+03 5.47304e-07 + + Step Time + 31000 31.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.07895e+01 3.33687e+02 8.97566e+01 5.60943e+01 -6.91427e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67755e+03 -2.85991e+01 -1.83219e+02 -2.32635e+03 1.42520e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.52979e+03 1.12899e+03 -4.40079e+03 -5.72414e+03 2.83775e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 1.05377e+03 5.57260e-07 + + Step Time + 32000 32.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.90323e+01 2.84090e+02 7.35751e+01 5.35386e+01 -6.98023e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67917e+03 -1.37996e+02 -1.83219e+02 -2.23084e+03 1.45005e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.59297e+03 1.21709e+03 -4.37587e+03 -5.72509e+03 3.05920e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 9.31785e+02 5.42089e-07 + + Step Time + 33000 33.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.94396e+01 3.23345e+02 7.08552e+01 4.61376e+01 -6.83132e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66450e+03 -1.99278e+02 -1.83219e+02 -2.26169e+03 1.32244e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.68350e+03 1.10922e+03 -4.57428e+03 -5.72623e+03 2.78806e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -2.40735e+03 5.79788e-07 + + Step Time + 34000 34.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.12497e+01 3.21967e+02 8.66210e+01 6.31939e+01 -6.91408e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68257e+03 -3.85028e+01 -1.83219e+02 -2.38750e+03 1.57138e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.60853e+03 1.17470e+03 -4.43383e+03 -5.72610e+03 2.95263e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 4.24815e+02 6.23411e-07 + + Step Time + 35000 35.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.73474e+01 3.06594e+02 1.09296e+02 6.27698e+01 -6.89973e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67021e+03 -2.78776e+01 -1.83219e+02 -2.41807e+03 1.25271e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.62501e+03 1.18641e+03 -4.43860e+03 -5.72637e+03 2.98207e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 5.92929e+02 5.92714e-07 + + Step Time + 36000 36.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.84187e+01 2.89926e+02 1.10366e+02 6.94893e+01 -6.93374e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68186e+03 -1.62705e+01 -1.83219e+02 -2.33993e+03 1.28465e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.57154e+03 1.17141e+03 -4.40014e+03 -5.72679e+03 2.94437e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -3.83524e+02 4.73961e-07 + + Step Time + 37000 37.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.44618e+01 2.63105e+02 9.37049e+01 5.91205e+01 -6.85871e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65646e+03 -2.98234e+01 -1.83219e+02 -2.42720e+03 1.65923e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.65725e+03 1.13053e+03 -4.52673e+03 -5.72612e+03 2.84161e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -4.42008e+02 6.17720e-07 + + Step Time + 38000 38.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.82005e+01 3.22106e+02 9.55494e+01 6.66074e+01 -6.86235e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66483e+03 -1.54388e+02 -1.83219e+02 -2.31512e+03 1.45256e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.62670e+03 1.12364e+03 -4.50306e+03 -5.72628e+03 2.82429e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -2.22961e+03 5.35126e-07 + + Step Time + 39000 39.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.65719e+01 3.08413e+02 7.82020e+01 4.70082e+01 -6.70156e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63569e+03 -1.22650e+02 -1.83219e+02 -2.23156e+03 1.57808e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.54181e+03 1.21233e+03 -4.32948e+03 -5.72593e+03 3.04723e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -1.70423e+03 5.92393e-07 + + Step Time + 40000 40.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.52382e+01 2.92912e+02 7.07994e+01 3.82136e+01 -6.75027e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64504e+03 -2.97856e+01 -1.83219e+02 -2.38997e+03 1.47021e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.65058e+03 1.15426e+03 -4.49632e+03 -5.72750e+03 2.90127e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -5.94223e+02 5.24576e-07 + + Step Time + 41000 41.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.93137e+01 3.66841e+02 8.71693e+01 7.57691e+01 -6.88075e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68450e+03 -6.91483e+01 -1.83219e+02 -2.40383e+03 1.43309e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.63518e+03 1.15146e+03 -4.48372e+03 -5.72538e+03 2.89424e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -6.61559e+01 5.21422e-07 + + Step Time + 42000 42.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.04113e+01 3.54333e+02 8.19618e+01 5.04880e+01 -6.90356e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67544e+03 -4.00047e+01 -1.83219e+02 -2.39987e+03 1.42915e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.60532e+03 1.17779e+03 -4.42753e+03 -5.72725e+03 2.96041e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 2.07179e+03 6.19396e-07 + + Step Time + 43000 43.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.09606e+01 3.18495e+02 8.58487e+01 5.87403e+01 -6.89666e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66969e+03 -1.02969e+02 -1.83219e+02 -2.36178e+03 1.43403e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.65711e+03 1.21235e+03 -4.44476e+03 -5.72695e+03 3.04727e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -2.26926e+03 5.43828e-07 + + Step Time + 44000 44.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.79080e+01 2.62021e+02 9.07036e+01 4.70232e+01 -6.71953e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64406e+03 -9.73349e+01 -1.83219e+02 -2.30048e+03 1.42570e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.62159e+03 1.19460e+03 -4.42699e+03 -5.72766e+03 3.00267e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -8.06892e+02 6.07166e-07 + + Step Time + 45000 45.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.57539e+01 3.13390e+02 9.12987e+01 6.65856e+01 -6.91270e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68508e+03 -6.48631e+01 -1.83219e+02 -2.36599e+03 1.61521e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.61751e+03 1.18985e+03 -4.42766e+03 -5.72817e+03 2.99072e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 2.42948e+02 6.29980e-07 + + Step Time + 46000 46.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.22165e+01 3.21586e+02 7.02235e+01 5.99065e+01 -6.92438e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68036e+03 -2.64532e+01 -1.83219e+02 -2.29707e+03 1.59566e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.51053e+03 1.26113e+03 -4.24941e+03 -5.72913e+03 3.16988e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 2.38836e+03 5.35811e-07 + + Step Time + 47000 47.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.41943e+01 3.14237e+02 9.23904e+01 5.76083e+01 -6.77602e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67137e+03 -7.96128e+01 -1.83219e+02 -2.34696e+03 1.45974e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.62353e+03 1.23053e+03 -4.39300e+03 -5.72853e+03 3.09297e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -2.88654e+02 5.57437e-07 + + Step Time + 48000 48.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.53993e+01 3.12576e+02 9.14728e+01 5.56079e+01 -6.85533e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66187e+03 -1.45844e+02 -1.83219e+02 -2.34939e+03 1.29094e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.70302e+03 1.29410e+03 -4.40892e+03 -5.73035e+03 3.25276e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -2.04403e+03 7.21985e-07 + + Step Time + 49000 49.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.88033e+01 3.24907e+02 8.07541e+01 5.16702e+01 -6.83219e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66688e+03 -7.67982e+01 -1.83219e+02 -2.32487e+03 1.39017e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.60345e+03 1.27755e+03 -4.32590e+03 -5.73014e+03 3.21117e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 1.06384e+03 6.40213e-07 + + Step Time + 50000 50.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.99294e+01 2.85077e+02 6.98297e+01 4.64320e+01 -6.88183e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66144e+03 -4.11113e+01 -1.83219e+02 -2.44327e+03 1.27341e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.74731e+03 1.21981e+03 -4.52750e+03 -5.73062e+03 3.06603e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 1.53976e+03 6.66062e-07 + + Step Time + 51000 51.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.08865e+01 3.31524e+02 9.78587e+01 7.08778e+01 -6.96389e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67979e+03 1.18356e+01 -1.83219e+02 -2.42665e+03 1.41166e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.59248e+03 1.20090e+03 -4.39158e+03 -5.72790e+03 3.01849e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 6.33426e+02 5.46621e-07 + + Step Time + 52000 52.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.38252e+01 2.93115e+02 1.00928e+02 5.85048e+01 -6.91519e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67155e+03 -7.98925e+01 -1.83219e+02 -2.32396e+03 1.33057e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.61611e+03 1.21786e+03 -4.39825e+03 -5.72981e+03 3.06113e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 8.76935e+02 5.61908e-07 + + Step Time + 53000 53.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.07816e+01 3.02081e+02 8.58275e+01 6.73681e+01 -7.11070e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.69617e+03 -4.59259e+01 -1.83219e+02 -2.35586e+03 1.35082e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.62715e+03 1.20147e+03 -4.42567e+03 -5.73075e+03 3.01994e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 2.04347e+03 5.61494e-07 + + Step Time + 54000 54.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.71718e+01 3.03526e+02 1.00505e+02 6.50804e+01 -6.85557e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67032e+03 -5.20516e+01 -1.83219e+02 -2.33656e+03 1.55006e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.56772e+03 1.20909e+03 -4.35863e+03 -5.72966e+03 3.03907e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -9.32899e+02 4.73842e-07 + + Step Time + 55000 55.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.17315e+01 3.50177e+02 8.55767e+01 5.45193e+01 -6.85199e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66678e+03 -1.26343e+02 -1.83219e+02 -2.30692e+03 1.35191e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.60292e+03 1.15523e+03 -4.44770e+03 -5.72947e+03 2.90370e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 2.18721e+02 5.58851e-07 + + Step Time + 56000 56.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.03654e+01 3.45397e+02 8.82164e+01 5.56370e+01 -6.86376e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66476e+03 -1.02331e+02 -1.83219e+02 -2.32208e+03 1.36595e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.59304e+03 1.15119e+03 -4.44185e+03 -5.72950e+03 2.89355e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -1.44956e+03 6.08708e-07 + + Step Time + 57000 57.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.72951e+01 2.96048e+02 6.46805e+01 5.04769e+01 -6.84229e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68580e+03 2.28039e+01 -1.83219e+02 -2.36141e+03 1.52821e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.60315e+03 1.14791e+03 -4.45523e+03 -5.72962e+03 2.88532e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 2.57213e+03 7.01132e-07 + + Step Time + 58000 58.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.48586e+01 3.35840e+02 8.02876e+01 4.14599e+01 -6.94790e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67008e+03 -1.54114e+01 -1.83219e+02 -2.35556e+03 1.41105e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.55766e+03 1.16158e+03 -4.39608e+03 -5.72909e+03 2.91967e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 2.37080e+03 6.12978e-07 + + Step Time + 59000 59.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.51215e+01 3.16322e+02 8.03585e+01 6.11509e+01 -6.84166e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68443e+03 -9.75523e+01 -1.83219e+02 -2.30111e+03 1.51356e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.60884e+03 1.13837e+03 -4.47047e+03 -5.73002e+03 2.86133e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -1.77053e+03 5.63774e-07 + + Step Time + 60000 60.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.62528e+01 3.25060e+02 8.86019e+01 5.50606e+01 -6.89329e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65889e+03 7.83907e+00 -1.83219e+02 -2.49053e+03 1.39817e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.66690e+03 1.14653e+03 -4.52037e+03 -5.72925e+03 2.88183e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -2.81675e+00 5.28232e-07 + + Step Time + 61000 61.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.47542e+01 3.07918e+02 7.38850e+01 5.14166e+01 -6.95922e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67861e+03 -6.92883e+01 -1.83219e+02 -2.21174e+03 1.49449e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.51239e+03 1.20680e+03 -4.30559e+03 -5.72862e+03 3.03333e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 1.04179e+03 5.82287e-07 + + Step Time + 62000 62.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.59902e+01 3.54304e+02 6.74314e+01 5.11197e+01 -6.69640e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67372e+03 -8.74139e+01 -1.83219e+02 -2.29125e+03 1.43557e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.55990e+03 1.09394e+03 -4.46596e+03 -5.73001e+03 2.74964e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -1.00880e+03 5.20773e-07 + + Step Time + 63000 63.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.26629e+01 2.97508e+02 1.10577e+02 6.82548e+01 -6.92334e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68683e+03 -1.22955e+02 -1.83219e+02 -2.31136e+03 1.39044e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.64324e+03 1.12187e+03 -4.52137e+03 -5.73257e+03 2.81986e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -4.65293e+02 5.65970e-07 + + Step Time + 64000 64.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.83245e+01 2.85365e+02 7.16792e+01 5.05022e+01 -6.80386e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65916e+03 -1.06617e+02 -1.83219e+02 -2.23251e+03 1.55581e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.56686e+03 1.12603e+03 -4.44083e+03 -5.73226e+03 2.83030e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -3.93112e+02 5.80906e-07 + + Step Time + 65000 65.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.82517e+01 2.98904e+02 1.04920e+02 8.38709e+01 -7.00865e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.69674e+03 -5.68313e+01 -1.83219e+02 -2.37262e+03 1.43098e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.64738e+03 1.17801e+03 -4.46936e+03 -5.73173e+03 2.96097e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -2.42077e+03 5.87482e-07 + + Step Time + 66000 66.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.79863e+01 3.48513e+02 1.03303e+02 5.68692e+01 -6.82769e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66926e+03 -7.63712e+01 -1.83219e+02 -2.34307e+03 1.41271e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.59080e+03 1.17970e+03 -4.41110e+03 -5.73130e+03 2.96521e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -1.17959e+03 4.99070e-07 + + Step Time + 67000 67.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.07881e+01 3.25528e+02 9.04650e+01 5.78521e+01 -6.83187e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67174e+03 -9.98875e+01 -1.83219e+02 -2.26455e+03 1.25694e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.55590e+03 1.23870e+03 -4.31720e+03 -5.73115e+03 3.11350e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 1.74004e+03 6.08777e-07 + + Step Time + 68000 68.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.16576e+01 2.86372e+02 8.32975e+01 5.27753e+01 -6.82262e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66378e+03 -3.84449e+01 -1.83219e+02 -2.44377e+03 1.37964e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.72397e+03 1.24360e+03 -4.48037e+03 -5.73306e+03 3.12581e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -1.32090e+03 5.35521e-07 + + Step Time + 69000 69.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.31242e+01 3.20024e+02 6.19114e+01 3.55069e+01 -6.77499e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65196e+03 -1.23075e+02 -1.83219e+02 -2.29507e+03 1.39188e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.64035e+03 1.23958e+03 -4.40077e+03 -5.73154e+03 3.11572e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 1.46823e+02 5.90378e-07 + + Step Time + 70000 70.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.55016e+01 2.97585e+02 6.86011e+01 4.93473e+01 -6.79072e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66695e+03 -9.13898e+01 -1.83219e+02 -2.25872e+03 1.47612e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.59843e+03 1.22681e+03 -4.37162e+03 -5.73281e+03 3.08361e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -5.81731e+01 6.62177e-07 + + Step Time + 71000 71.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.86064e+01 3.35522e+02 8.55448e+01 6.20921e+01 -6.84702e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66010e+03 -1.08041e+02 -1.83219e+02 -2.35448e+03 1.47030e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.63390e+03 1.13550e+03 -4.49840e+03 -5.73085e+03 2.85412e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -1.60835e+02 5.66854e-07 + + Step Time + 72000 72.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.43746e+01 3.13825e+02 8.84596e+01 5.59244e+01 -6.76736e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65164e+03 -9.68225e+01 -1.83219e+02 -2.33004e+03 1.55906e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.58999e+03 1.20330e+03 -4.38669e+03 -5.72971e+03 3.02453e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -1.23195e+03 5.81136e-07 + + Step Time + 73000 73.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.02471e+01 3.48687e+02 8.19027e+01 5.71160e+01 -6.82978e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68266e+03 -1.74012e+02 -1.83219e+02 -2.20161e+03 1.40719e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.55966e+03 1.17703e+03 -4.38262e+03 -5.72987e+03 2.95850e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -2.88533e+03 5.72385e-07 + + Step Time + 74000 74.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.26430e+01 2.95211e+02 6.59860e+01 4.61622e+01 -6.82363e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64978e+03 -1.15371e+02 -1.83219e+02 -2.32005e+03 1.16475e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.68877e+03 1.25255e+03 -4.43621e+03 -5.73084e+03 3.14833e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 6.23427e+02 5.40474e-07 + + Step Time + 75000 75.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.35434e+01 3.45655e+02 8.39281e+01 5.74648e+01 -6.96724e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68310e+03 -6.33015e+01 -1.83219e+02 -2.36275e+03 1.46584e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.59216e+03 1.15311e+03 -4.43905e+03 -5.72906e+03 2.89837e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -7.38260e+02 5.71745e-07 + + Step Time + 76000 76.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.03821e+01 2.84909e+02 8.87182e+01 5.02606e+01 -6.68186e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65086e+03 -2.61190e+01 -1.83219e+02 -2.38528e+03 1.48490e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.62940e+03 1.31333e+03 -4.31607e+03 -5.73121e+03 3.30109e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 2.59463e+02 6.80323e-07 + + Step Time + 77000 77.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.94177e+01 3.59131e+02 8.88505e+01 6.25976e+01 -6.96030e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.69107e+03 -5.25468e+01 -1.83219e+02 -2.33397e+03 1.34482e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.55328e+03 1.17441e+03 -4.37887e+03 -5.72856e+03 2.95192e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 1.35114e+02 6.47331e-07 + + Step Time + 78000 78.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 8.75227e+01 3.28571e+02 1.19929e+02 4.69645e+01 -6.77884e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65327e+03 -1.55741e+02 -1.83219e+02 -2.27997e+03 1.41579e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.55441e+03 1.16039e+03 -4.39402e+03 -5.72853e+03 2.91667e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -1.42805e+03 6.11089e-07 + + Step Time + 79000 79.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.33868e+01 3.09083e+02 8.14534e+01 6.00453e+01 -6.87454e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67284e+03 -4.25995e+01 -1.83219e+02 -2.44371e+03 1.41662e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.68361e+03 1.16281e+03 -4.52081e+03 -5.72825e+03 2.92275e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -6.51912e+02 5.52738e-07 + + Step Time + 80000 80.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.82727e+01 3.70780e+02 9.20485e+01 4.85587e+01 -6.86846e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66313e+03 -9.55513e+01 -1.83219e+02 -2.36484e+03 1.35908e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.60805e+03 1.14130e+03 -4.46675e+03 -5.72815e+03 2.86869e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -1.40153e+03 5.19499e-07 + + Step Time + 81000 81.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.95024e+01 3.73128e+02 9.25982e+01 4.89506e+01 -6.68806e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63555e+03 -2.34267e+01 -1.83219e+02 -2.50061e+03 1.38512e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.62681e+03 1.18454e+03 -4.44227e+03 -5.72650e+03 2.97738e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -1.90915e+03 5.82082e-07 + + Step Time + 82000 82.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.64647e+01 3.10272e+02 8.77900e+01 4.41362e+01 -6.87955e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66304e+03 -9.65186e+01 -1.83219e+02 -2.32980e+03 1.34889e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.64591e+03 1.16378e+03 -4.48212e+03 -5.72628e+03 2.92520e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -3.21463e+03 5.90653e-07 + + Step Time + 83000 83.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.78673e+01 3.43107e+02 9.10931e+01 5.11836e+01 -6.64301e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.63156e+03 -1.49922e+02 -1.83219e+02 -2.28381e+03 1.44133e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.55777e+03 1.09950e+03 -4.45828e+03 -5.72628e+03 2.76361e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -2.14528e+03 5.19838e-07 + + Step Time + 84000 84.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.39356e+01 3.24020e+02 9.14791e+01 6.81253e+01 -7.00589e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68516e+03 -1.53099e+02 -1.83219e+02 -2.26582e+03 1.51422e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.60533e+03 1.09290e+03 -4.51242e+03 -5.72671e+03 2.74704e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -2.21574e+03 5.92440e-07 + + Step Time + 85000 85.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.90198e+01 3.64346e+02 1.11675e+02 5.58888e+01 -6.97560e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68188e+03 -1.46580e+02 -1.83219e+02 -2.31273e+03 1.38554e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.59190e+03 1.10493e+03 -4.48697e+03 -5.72646e+03 2.77728e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 5.85116e+02 5.98737e-07 + + Step Time + 86000 86.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.49974e+01 3.04876e+02 9.34845e+01 5.63288e+01 -6.81514e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65132e+03 -5.77372e+01 -1.83219e+02 -2.40247e+03 1.52527e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.62935e+03 1.18740e+03 -4.44195e+03 -5.72833e+03 2.98456e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -2.33138e+03 5.44385e-07 + + Step Time + 87000 87.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 7.04490e+01 2.89612e+02 9.74651e+01 5.80560e+01 -6.92446e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67956e+03 1.32112e+01 -1.83219e+02 -2.35360e+03 1.61968e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.53254e+03 1.19886e+03 -4.33368e+03 -5.72818e+03 3.01338e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 1.61141e+03 5.37085e-07 + + Step Time + 88000 88.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.30705e+01 3.23902e+02 9.40895e+01 5.18830e+01 -6.87792e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65895e+03 -4.62107e+01 -1.83219e+02 -2.40072e+03 1.30490e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.63254e+03 1.17812e+03 -4.45442e+03 -5.72907e+03 2.96125e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 1.48396e+02 5.61042e-07 + + Step Time + 89000 89.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 3.67806e+01 2.96918e+02 7.97688e+01 5.23972e+01 -6.78359e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65449e+03 -9.47484e+01 -1.83219e+02 -2.26376e+03 1.53466e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.58367e+03 1.16930e+03 -4.41437e+03 -5.72872e+03 2.93907e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -8.76805e+02 6.29028e-07 + + Step Time + 90000 90.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.00943e+01 3.08529e+02 9.11175e+01 5.53845e+01 -6.78044e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65238e+03 -6.67884e+01 -1.83219e+02 -2.37059e+03 1.49880e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.62476e+03 1.20428e+03 -4.42048e+03 -5.72875e+03 3.02699e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -1.12675e+03 5.29951e-07 + + Step Time + 91000 91.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.68265e+01 2.94101e+02 8.15825e+01 4.89067e+01 -6.92560e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67898e+03 -1.01466e+02 -1.83219e+02 -2.26455e+03 1.53548e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.61018e+03 1.18856e+03 -4.42162e+03 -5.72874e+03 2.98747e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 2.19878e+02 5.27644e-07 + + Step Time + 92000 92.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.78291e+01 2.58013e+02 8.84753e+01 6.84504e+01 -6.83866e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66188e+03 -6.90471e+01 -1.83219e+02 -2.29084e+03 1.58891e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.57016e+03 1.20902e+03 -4.36114e+03 -5.72867e+03 3.03891e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -9.84246e+02 5.42011e-07 + + Step Time + 93000 93.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.93682e+01 3.09627e+02 6.01165e+01 4.16910e+01 -6.88666e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67236e+03 -1.08648e+02 -1.83219e+02 -2.27149e+03 1.41968e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.61983e+03 1.14746e+03 -4.47238e+03 -5.72860e+03 2.88416e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 1.50923e+03 5.14317e-07 + + Step Time + 94000 94.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.05587e+01 3.18602e+02 9.38362e+01 5.93779e+01 -6.92777e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.68196e+03 -6.27813e+01 -1.83219e+02 -2.36506e+03 1.36832e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.64074e+03 1.18233e+03 -4.45842e+03 -5.72910e+03 2.97182e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 2.50665e+02 6.06504e-07 + + Step Time + 95000 95.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.04753e+01 3.03910e+02 6.68749e+01 3.57895e+01 -6.77094e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.65360e+03 -4.51745e+01 -1.83219e+02 -2.38037e+03 1.41868e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.66021e+03 1.29044e+03 -4.36978e+03 -5.73039e+03 3.24355e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 4.84995e+02 7.21995e-07 + + Step Time + 96000 96.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.92716e+01 3.24897e+02 8.43711e+01 5.37488e+01 -6.85570e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66879e+03 -7.77866e+01 -1.83219e+02 -2.37141e+03 1.45783e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.62999e+03 1.17450e+03 -4.45549e+03 -5.72923e+03 2.95214e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -1.16410e+03 5.77474e-07 + + Step Time + 97000 97.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.81142e+01 3.06610e+02 1.08229e+02 6.48370e+01 -6.96587e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67590e+03 -8.57821e+00 -1.83219e+02 -2.44125e+03 1.47045e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.62107e+03 1.20846e+03 -4.41261e+03 -5.72919e+03 3.03750e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 2.12021e+02 5.81439e-07 + + Step Time + 98000 98.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 4.40910e+01 2.92033e+02 8.12601e+01 6.06382e+01 -6.75398e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.64644e+03 -1.01820e+02 -1.83219e+02 -2.27719e+03 1.47690e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.58971e+03 1.22078e+03 -4.36894e+03 -5.72944e+03 3.06846e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -2.66892e+03 6.14494e-07 + + Step Time + 99000 99.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 6.57857e+01 3.78211e+02 7.33651e+01 5.28588e+01 -6.89887e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.67511e+03 -1.28300e+02 -1.83219e+02 -2.32600e+03 1.49293e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.60001e+03 1.13364e+03 -4.46637e+03 -5.72797e+03 2.84943e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -5.19782e+02 5.90486e-07 + + Step Time + 100000 100.00000 + +Writing checkpoint, step 100000 at Thu Apr 28 23:05:51 2022 + + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.28687e+01 3.52914e+02 5.89520e+01 4.17817e+01 -6.62741e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.62775e+03 -7.23033e+01 -1.83219e+02 -2.35482e+03 1.44355e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.59384e+03 1.25661e+03 -4.33723e+03 -5.72925e+03 3.15853e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -2.04759e+03 6.04665e-07 + + +Energy conservation over simulation part #1 of length 100 ns, time 0 to 100 ns + Conserved energy drift: 2.56e-05 kJ/mol/ps per atom + + + <====== ############### ==> + <==== A V E R A G E S ====> + <== ############### ======> + + Statistics over 100001 steps using 1001 frames + + Energies (kJ/mol) + Bond Angle Proper Dih. Improper Dih. LJ-14 + 5.84795e+01 3.17863e+02 8.90100e+01 5.75344e+01 -6.86388e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -3.66954e+03 -7.55552e+01 -1.83219e+02 -2.35689e+03 1.44210e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -5.62497e+03 1.18198e+03 -4.44299e+03 -5.72765e+03 2.97094e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -7.14407e+02 -4.47031e+02 0.00000e+00 + + Total Virial (kJ/mol) + 4.52672e+02 -1.12818e+00 3.05406e+00 + -1.12816e+00 4.48261e+02 -3.53177e+00 + 3.05404e+00 -3.53176e+00 4.53621e+02 + + Pressure (bar) + -4.53676e+02 6.97076e+00 -1.46189e+01 + 6.97063e+00 -4.27755e+02 2.69310e+01 + -1.46187e+01 2.69310e+01 -4.59662e+02 + + + M E G A - F L O P S A C C O U N T I N G + + NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels + RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table + W3=SPC/TIP3p W4=TIP4p (single or pairs) + V&F=Potential and force V=Potential only F=Force only + + Computing: M-Number M-Flops % Flops +----------------------------------------------------------------------------- + Pair Search distance check 137.425978 1236.834 0.2 + NxN Ewald Elec. + LJ [F] 7243.446848 478067.492 59.2 + NxN Ewald Elec. + LJ [V&F] 73.265248 7839.382 1.0 + NxN Ewald Elec. [F] 4112.026720 250833.630 31.0 + NxN Ewald Elec. [V&F] 41.557088 3490.795 0.4 + 1,4 nonbonded interactions 10.400104 936.009 0.1 + Calc Weights 121.201212 4363.244 0.5 + Spread Q Bspline 2585.625856 5171.252 0.6 + Gather F Bspline 2585.625856 15513.755 1.9 + 3D-FFT 3716.837168 29734.697 3.7 + Solve PME 14.400144 921.609 0.1 + Shift-X 0.505404 3.032 0.0 + Bonds 3.900039 230.102 0.0 + Angles 21.700217 3645.636 0.5 + Propers 10.400104 2381.624 0.3 + Impropers 3.900039 811.208 0.1 + Virial 0.449449 8.090 0.0 + Stop-CM 0.404808 4.048 0.0 + Calc-Ekin 8.080808 218.182 0.0 + Lincs 25.200756 1512.045 0.2 + Lincs-Mat 151.204536 604.818 0.1 + Constraint-V 50.401008 453.609 0.1 + Constraint-Vir 0.252252 6.054 0.0 +----------------------------------------------------------------------------- + Total 807987.149 100.0 +----------------------------------------------------------------------------- + + + R E A L C Y C L E A N D T I M E A C C O U N T I N G + +On 1 MPI rank + + Computing: Num Num Call Wall time Giga-Cycles + Ranks Threads Count (s) total sum % +----------------------------------------------------------------------------- + Neighbor search 1 1 1251 0.547 1.534 2.9 + Force 1 1 100001 12.156 34.072 63.5 + PME mesh 1 1 100001 5.163 14.473 27.0 + NB X/F buffer ops. 1 1 198751 0.178 0.498 0.9 + Write traj. 1 1 1001 0.055 0.154 0.3 + Update 1 1 100001 0.119 0.333 0.6 + Constraints 1 1 100003 0.796 2.233 4.2 + Rest 0.128 0.358 0.7 +----------------------------------------------------------------------------- + Total 19.142 53.655 100.0 +----------------------------------------------------------------------------- + Breakdown of PME mesh computation +----------------------------------------------------------------------------- + PME spread 1 1 100001 2.139 5.996 11.2 + PME gather 1 1 100001 1.417 3.972 7.4 + PME 3D-FFT 1 1 200002 1.071 3.001 5.6 + PME solve Elec 1 1 100001 0.509 1.426 2.7 +----------------------------------------------------------------------------- + + Core t (s) Wall t (s) (%) + Time: 19.142 19.142 100.0 + (ns/day) (hour/ns) +Performance: 451.375 0.053 +Finished mdrun on rank 0 Thu Apr 28 23:05:51 2022 + diff --git a/examples/larutan/UreaAir/SistemLarutan/nvt.mdp b/examples/larutan/UreaAir/SistemLarutan/nvt.mdp new file mode 100644 index 0000000..60a0400 --- /dev/null +++ b/examples/larutan/UreaAir/SistemLarutan/nvt.mdp @@ -0,0 +1,40 @@ + +define = -DFLEXIBLE +integrator = md ; leap-frog integrator +nsteps = 100000 ; 1 * 500000 = 50 ps +dt = 0.001 ; 1 fs +nstxout = 100 ; save coordinates every 1.0 ps +;nstenergy = 100 ; save energies every 1.0 ps +;nstlog = 100 ; update log file every 1.0 ps + +; Bond parameters +continuation = no ; first dynamics run +constraint_algorithm = lincs ; holonomic constraints +constraints = h-bonds ; bonds involving H are constrained +lincs_iter = 1 ; accuracy of LINCS +lincs_order = 4 ; also related to accuracy +; Nonbonded settings +cutoff-scheme = Verlet ; Buffered neighbor searching +ns_type = grid ; search neighboring grid cells +nstlist = 10 ; 20 fs, largely irrelevant with Verlet +rcoulomb = 0.7113990804113833 ; short-range electrostatic cutoff (in nm) +rvdw = 0.7113990804113833 ; short-range van der Waals cutoff (in nm) +DispCorr = EnerPres ; account for cut-off vdW scheme +; Electrostatics +coulombtype = PME ; Particle Mesh Ewald for long-range electrostatics +pme_order = 4 ; cubic interpolation +fourierspacing = 0.16 ; grid spacing for FFT +; Temperature coupling is on +tcoupl = V-rescale ; modified Berendsen thermostat +tc-grps = System ; two coupling groups - more accurate +tau_t = 0.1 ; time constant, in ps +ref_t = 298.15 ; reference temperature, one for each group, in K +; Pressure coupling is off +pcoupl = no ; no pressure coupling in NVT +; Periodic boundary conditions +pbc = xyz ; 3-D PBC +; Velocity generation +gen_vel = yes ; assign velocities from Maxwell distribution +gen_temp = 298.15 ; temperature for Maxwell distribution +gen_seed = -1 ; generate a random seed + diff --git a/examples/larutan/UreaAir/SistemLarutan/nvt.tpr b/examples/larutan/UreaAir/SistemLarutan/nvt.tpr new file mode 100644 index 0000000..bc4d1bf Binary files /dev/null and b/examples/larutan/UreaAir/SistemLarutan/nvt.tpr differ diff --git a/examples/larutan/UreaAir/SistemLarutan/nvt.trr b/examples/larutan/UreaAir/SistemLarutan/nvt.trr new file mode 100644 index 0000000..d0082d9 Binary files /dev/null and b/examples/larutan/UreaAir/SistemLarutan/nvt.trr differ diff --git a/examples/larutan/UreaAir/SistemLarutan/packmol.inp b/examples/larutan/UreaAir/SistemLarutan/packmol.inp new file mode 100644 index 0000000..a42d1cd --- /dev/null +++ b/examples/larutan/UreaAir/SistemLarutan/packmol.inp @@ -0,0 +1,14 @@ +tolerance 2.5 +filetype pdb +output system_init.pdb + +structure ../water/water_gaff.pdb + number 100 + inside cube -8.113990804113833 -8.113990804113833 -8.113990804113833 16.227981608227665 + resnumbers 3 + end structure +structure ../urea/URA_gaff.pdb + number 13 + inside cube -8.113990804113833 -8.113990804113833 -8.113990804113833 16.227981608227665 + resnumbers 3 + end structure diff --git a/examples/larutan/UreaAir/SistemLarutan/packmol.out b/examples/larutan/UreaAir/SistemLarutan/packmol.out new file mode 100644 index 0000000..6ca15fb --- /dev/null +++ b/examples/larutan/UreaAir/SistemLarutan/packmol.out @@ -0,0 +1,258 @@ + +################################################################################ + + PACKMOL - Packing optimization for the automated generation of + starting configurations for molecular dynamics simulations. + + Version 18.169 + +################################################################################ + + Packmol must be run with: packmol < inputfile.inp + + Userguide at: www.ime.unicamp.br/~martinez/packmol + + Reading input file... (Control-C aborts) + Seed for random number generator: 1234567 + Output file: system_init.pdb + Reading coordinate file: ../water/water_gaff.pdb + Reading coordinate file: ../urea/URA_gaff.pdb + Number of independent structures: 2 + The structures are: + Structure 1 :../water/water_gaff.pdb( 3 atoms) + Structure 2 :../urea/URA_gaff.pdb( 8 atoms) + Maximum number of GENCAN loops for all molecule packing: 400 + Total number of restrictions: 2 + Distance tolerance: 2.5000000000000000 + Residue numbering set for structure 1 : 3 + Swap chains of molecules of structure 1 : F + Residue numbering set for structure 2 : 3 + Swap chains of molecules of structure 2 : F + Number of molecules of type 1 : 100 + Number of molecules of type 2 : 13 + Total number of atoms: 404 + Total number of molecules: 113 + Number of fixed molecules: 0 + Number of free molecules: 113 + Number of variables: 678 + Total number of fixed atoms: 0 + Maximum internal distance of type 1 : 1.5444600998407179 + Maximum internal distance of type 2 : 4.0422680514780316 + All atoms must be within these coordinates: + x: [ -1000.0000000000000 , 1000.0000000000000 ] + y: [ -1000.0000000000000 , 1000.0000000000000 ] + z: [ -1000.0000000000000 , 1000.0000000000000 ] + If the system is larger than this, increase the sidemax parameter. + +################################################################################ + + Building initial approximation ... + +################################################################################ + + Adjusting initial point to fit the constraints + +-------------------------------------------------------------------------------- + +-------------------------------------------------------------------------------- + + Molecules of type: 1 + + Packing:|0 100%| + |************************************************* + + Restraint-only function value: 3.9607206968837684E-004 + Maximum violation of the restraints: 3.6155089782233198E-004 + +-------------------------------------------------------------------------------- + + Molecules of type: 2 + + Packing:|0 100%| + |*********************************** + + Restraint-only function value: 2.1866692126743645E-004 + Maximum violation of the restraints: 2.1475355532781643E-004 + +-------------------------------------------------------------------------------- + + Rescaling maximum and minimum coordinates... + Computing size of patches... + Add fixed molecules to permanent arrays... + Reseting center of mass... + +-------------------------------------------------------------------------------- + + Setting initial trial coordinates ... + +-------------------------------------------------------------------------------- + +-------------------------------------------------------------------------------- + + Molecules of type: 1 + Adjusting random positions to fit the constraints. + Packing:|0 100%| + | + Restraint-only function value: 1.0075773399774217E-002 + Maximum violation of the restraints: 3.6181280046880086E-003 + +-------------------------------------------------------------------------------- + + Molecules of type: 2 + Adjusting random positions to fit the constraints. + Packing:|0 100%| + | + Restraint-only function value: 0.0000000000000000 + Maximum violation of the restraints: 0.0000000000000000 + +################################################################################ + + Objective function at initial point: 11991.278977083359 + +################################################################################ + + Packing molecules of type: 1 + +################################################################################ + + +-------------------------------------------------------------------------------- + + Starting GENCAN loop: 0 + Scaling radii by: 1.1000000000000001 + + Packing:|0 100%| + |******************************************************************| + |************************************************* + + Function value from last GENCAN loop: f = .25109E-01 + Best function value before: f = .59578E+04 + Improvement from best function value: 99.99 % + Improvement from last loop: 99.99 % + Maximum violation of target distance: 0.000000 + Maximum violation of the constraints: .99257E-02 + Current structure written to file: system_init.pdb +-------------------------------------------------------------------------------- + Packing solved for molecules of type 1 + Objective function value: 2.5108756643450057E-002 + Maximum violation of target distance: 0.0000000000000000 + Max. constraint violation: 9.9256762733930040E-003 +-------------------------------------------------------------------------------- + +################################################################################ + + Packing molecules of type: 2 + +################################################################################ + + +-------------------------------------------------------------------------------- + + Starting GENCAN loop: 0 + Scaling radii by: 1.1000000000000001 + + Packing:|0 100%| + |****************************************** + + Function value from last GENCAN loop: f = .43875E-05 + Best function value before: f = .21528E+04 + Improvement from best function value: 99.99 % + Improvement from last loop: 99.99 % + Maximum violation of target distance: 0.000000 + Maximum violation of the constraints: .43875E-05 + Current structure written to file: system_init.pdb +-------------------------------------------------------------------------------- + Packing solved for molecules of type 2 + Objective function value: 4.3874553174474269E-006 + Maximum violation of target distance: 0.0000000000000000 + Max. constraint violation: 4.3874553174474269E-006 +-------------------------------------------------------------------------------- + +################################################################################ + + Packing all molecules together + +################################################################################ + + +-------------------------------------------------------------------------------- + + Starting GENCAN loop: 0 + Scaling radii by: 1.1000000000000001 + + Packing:|0 100%| + |******************************************************************| + |******************************************************************| + + Function value from last GENCAN loop: f = .40398E+01 + Best function value before: f = .39108E+04 + Improvement from best function value: 99.90 % + Improvement from last loop: 99.90 % + Maximum violation of target distance: 0.369437 + Maximum violation of the constraints: .72061E+00 + +-------------------------------------------------------------------------------- + + +-------------------------------------------------------------------------------- + + Starting GENCAN loop: 1 + Scaling radii by: 1.1000000000000001 + + Packing:|0 100%| + |******************************************************************| + |******************************************************************| + + Function value from last GENCAN loop: f = .20739E+00 + Best function value before: f = .40398E+01 + Improvement from best function value: 94.87 % + Improvement from last loop: 94.87 % + Maximum violation of target distance: 0.000000 + Maximum violation of the constraints: .94398E-01 + +-------------------------------------------------------------------------------- + + +-------------------------------------------------------------------------------- + + Starting GENCAN loop: 2 + Scaling radii by: 1.1000000000000001 + + Packing:|0 100%| + |************************************************* + + Function value from last GENCAN loop: f = .36480E-01 + Best function value before: f = .20739E+00 + Improvement from best function value: 82.41 % + Improvement from last loop: 82.41 % + Maximum violation of target distance: 0.000000 + Maximum violation of the constraints: .95830E-02 + +################################################################################ + + Success! + Final objective function value: .36480E-01 + Maximum violation of target distance: 0.000000 + Maximum violation of the constraints: .95830E-02 + +-------------------------------------------------------------------------------- + + Please cite this work if Packmol was useful: + + L. Martinez, R. Andrade, E. G. Birgin, J. M. Martinez, + PACKMOL: A package for building initial configurations for + molecular dynamics simulations. + Journal of Computational Chemistry, 30:2157-2164,2009. + +################################################################################ + + Solution written to file: system_init.pdb + +-------------------------------------------------------------------------------- + + Running time: 0.148391008 seconds. + +-------------------------------------------------------------------------------- + + + diff --git a/examples/larutan/UreaAir/SistemLarutan/system.inpcrd b/examples/larutan/UreaAir/SistemLarutan/system.inpcrd new file mode 100644 index 0000000..c123d18 --- /dev/null +++ b/examples/larutan/UreaAir/SistemLarutan/system.inpcrd @@ -0,0 +1,204 @@ +default_name + 404 + -1.3840000 -8.1990000 -6.0970000 -0.6580000 -7.5720000 -6.1240000 + -2.1940000 -7.6920000 -6.0160000 -4.5430000 -6.1680000 -1.6530000 + -4.8100000 -5.7590000 -2.4780000 -3.9470000 -5.5570000 -1.2130000 + -8.0340000 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157 O SLV 53 -3.445 -1.530 -8.115 1.00 0.00 +ATOM 158 H SLV 53 -2.732 -0.894 -8.031 1.00 0.00 +ATOM 159 H1 SLV 53 -4.265 -1.033 -8.154 1.00 0.00 +TER +ATOM 160 O SLV 54 3.161 6.358 -7.655 1.00 0.00 +ATOM 161 H SLV 54 3.011 7.159 -7.149 1.00 0.00 +ATOM 162 H1 SLV 54 2.344 6.155 -8.116 1.00 0.00 +TER +ATOM 163 O SLV 55 4.818 -0.998 3.471 1.00 0.00 +ATOM 164 H SLV 55 4.612 -0.145 3.859 1.00 0.00 +ATOM 165 H1 SLV 55 5.712 -1.222 3.736 1.00 0.00 +TER +ATOM 166 O SLV 56 1.076 3.162 -8.113 1.00 0.00 +ATOM 167 H SLV 56 0.422 2.461 -8.109 1.00 0.00 +ATOM 168 H1 SLV 56 1.938 2.747 -8.041 1.00 0.00 +TER +ATOM 169 O SLV 57 7.168 8.115 -7.212 1.00 0.00 +ATOM 170 H SLV 57 6.350 8.021 -6.720 1.00 0.00 +ATOM 171 H1 SLV 57 7.888 7.954 -6.598 1.00 0.00 +TER +ATOM 172 O SLV 58 -6.359 2.956 -5.292 1.00 0.00 +ATOM 173 H SLV 58 -5.931 3.110 -6.137 1.00 0.00 +ATOM 174 H1 SLV 58 -7.138 3.516 -5.262 1.00 0.00 +TER +ATOM 175 O SLV 59 6.885 6.406 -4.559 1.00 0.00 +ATOM 176 H SLV 59 6.280 7.031 -4.155 1.00 0.00 +ATOM 177 H1 SLV 59 7.254 5.872 -3.852 1.00 0.00 +TER +ATOM 178 O SLV 60 -4.004 2.399 6.339 1.00 0.00 +ATOM 179 H SLV 60 -4.838 1.942 6.466 1.00 0.00 +ATOM 180 H1 SLV 60 -3.742 2.753 7.191 1.00 0.00 +TER +ATOM 181 O SLV 61 -5.733 7.875 0.144 1.00 0.00 +ATOM 182 H SLV 61 -6.194 7.075 0.402 1.00 0.00 +ATOM 183 H1 SLV 61 -4.892 7.879 0.606 1.00 0.00 +TER +ATOM 184 O SLV 62 -5.118 7.017 -3.047 1.00 0.00 +ATOM 185 H SLV 62 -5.165 7.922 -3.360 1.00 0.00 +ATOM 186 H1 SLV 62 -4.188 6.796 -2.956 1.00 0.00 +TER +ATOM 187 O SLV 63 1.059 -7.902 1.771 1.00 0.00 +ATOM 188 H SLV 63 0.793 -6.980 1.771 1.00 0.00 +ATOM 189 H1 SLV 63 1.961 -7.937 2.095 1.00 0.00 +TER +ATOM 190 O SLV 64 -1.704 -5.268 8.128 1.00 0.00 +ATOM 191 H SLV 64 -2.219 -4.732 7.522 1.00 0.00 +ATOM 192 H1 SLV 64 -0.782 -5.037 7.998 1.00 0.00 +TER +ATOM 193 O SLV 65 5.223 2.573 5.310 1.00 0.00 +ATOM 194 H SLV 65 4.320 2.257 5.381 1.00 0.00 +ATOM 195 H1 SLV 65 5.518 2.390 4.416 1.00 0.00 +TER +ATOM 196 O SLV 66 -7.083 -1.597 7.545 1.00 0.00 +ATOM 197 H SLV 66 -7.218 -2.512 7.291 1.00 0.00 +ATOM 198 H1 SLV 66 -7.820 -1.347 8.107 1.00 0.00 +TER +ATOM 199 O SLV 67 5.241 -6.842 -3.067 1.00 0.00 +ATOM 200 H SLV 67 5.736 -6.968 -2.255 1.00 0.00 +ATOM 201 H1 SLV 67 4.759 -7.654 -3.235 1.00 0.00 +TER +ATOM 202 O SLV 68 -4.809 -0.698 4.074 1.00 0.00 +ATOM 203 H SLV 68 -5.278 0.016 4.511 1.00 0.00 +ATOM 204 H1 SLV 68 -5.443 -1.153 3.516 1.00 0.00 +TER +ATOM 205 O SLV 69 4.527 3.700 -5.025 1.00 0.00 +ATOM 206 H SLV 69 4.752 3.026 -5.670 1.00 0.00 +ATOM 207 H1 SLV 69 5.042 4.481 -5.239 1.00 0.00 +TER +ATOM 208 O SLV 70 1.012 -3.839 3.499 1.00 0.00 +ATOM 209 H SLV 70 0.277 -4.210 3.007 1.00 0.00 +ATOM 210 H1 SLV 70 1.641 -4.549 3.648 1.00 0.00 +TER +ATOM 211 O SLV 71 -3.041 -2.803 3.706 1.00 0.00 +ATOM 212 H SLV 71 -2.344 -2.703 4.357 1.00 0.00 +ATOM 213 H1 SLV 71 -3.774 -3.244 4.140 1.00 0.00 +TER +ATOM 214 O SLV 72 -1.888 7.594 -5.157 1.00 0.00 +ATOM 215 H SLV 72 -2.642 8.116 -5.441 1.00 0.00 +ATOM 216 H1 SLV 72 -1.411 8.115 -4.507 1.00 0.00 +TER +ATOM 217 O SLV 73 5.134 -4.350 3.320 1.00 0.00 +ATOM 218 H SLV 73 4.564 -3.724 3.771 1.00 0.00 +ATOM 219 H1 SLV 73 4.702 -5.206 3.358 1.00 0.00 +TER +ATOM 220 O SLV 74 -4.254 4.933 2.544 1.00 0.00 +ATOM 221 H SLV 74 -4.889 5.139 1.855 1.00 0.00 +ATOM 222 H1 SLV 74 -3.589 5.624 2.532 1.00 0.00 +TER +ATOM 223 O SLV 75 6.403 -3.567 -1.240 1.00 0.00 +ATOM 224 H SLV 75 5.750 -4.006 -1.787 1.00 0.00 +ATOM 225 H1 SLV 75 5.936 -3.174 -0.500 1.00 0.00 +TER +ATOM 226 O SLV 76 2.689 -4.040 -5.708 1.00 0.00 +ATOM 227 H SLV 76 2.825 -4.947 -5.990 1.00 0.00 +ATOM 228 H1 SLV 76 1.817 -3.995 -5.309 1.00 0.00 +TER +ATOM 229 O SLV 77 0.990 8.118 3.733 1.00 0.00 +ATOM 230 H SLV 77 0.116 7.781 3.939 1.00 0.00 +ATOM 231 H1 SLV 77 1.250 7.739 2.891 1.00 0.00 +TER +ATOM 232 O SLV 78 -3.583 1.148 -0.388 1.00 0.00 +ATOM 233 H SLV 78 -2.751 0.763 -0.669 1.00 0.00 +ATOM 234 H1 SLV 78 -4.224 0.435 -0.340 1.00 0.00 +TER +ATOM 235 O SLV 79 8.121 -5.974 3.855 1.00 0.00 +ATOM 236 H SLV 79 7.225 -5.908 4.192 1.00 0.00 +ATOM 237 H1 SLV 79 8.100 -6.579 3.110 1.00 0.00 +TER +ATOM 238 O SLV 80 3.495 4.064 -2.472 1.00 0.00 +ATOM 239 H SLV 80 2.839 3.424 -2.190 1.00 0.00 +ATOM 240 H1 SLV 80 4.167 4.102 -1.788 1.00 0.00 +TER +ATOM 241 O SLV 81 -1.423 -3.717 -0.679 1.00 0.00 +ATOM 242 H SLV 81 -1.880 -4.202 0.011 1.00 0.00 +ATOM 243 H1 SLV 81 -1.337 -4.306 -1.431 1.00 0.00 +TER +ATOM 244 O SLV 82 -3.376 -2.031 -1.630 1.00 0.00 +ATOM 245 H SLV 82 -3.420 -2.727 -2.290 1.00 0.00 +ATOM 246 H1 SLV 82 -4.026 -2.238 -0.955 1.00 0.00 +TER +ATOM 247 O SLV 83 5.456 -5.134 -5.216 1.00 0.00 +ATOM 248 H SLV 83 5.359 -5.971 -5.674 1.00 0.00 +ATOM 249 H1 SLV 83 6.391 -5.015 -5.036 1.00 0.00 +TER +ATOM 250 O SLV 84 7.353 5.520 -0.779 1.00 0.00 +ATOM 251 H SLV 84 6.502 5.436 -1.213 1.00 0.00 +ATOM 252 H1 SLV 84 7.997 5.069 -1.329 1.00 0.00 +TER +ATOM 253 O SLV 85 -5.747 5.035 6.529 1.00 0.00 +ATOM 254 H SLV 85 -6.288 4.273 6.311 1.00 0.00 +ATOM 255 H1 SLV 85 -5.430 4.911 7.426 1.00 0.00 +TER +ATOM 256 O SLV 86 5.175 8.009 -1.281 1.00 0.00 +ATOM 257 H SLV 86 5.239 8.116 -0.330 1.00 0.00 +ATOM 258 H1 SLV 86 6.059 8.117 -1.639 1.00 0.00 +TER +ATOM 259 O SLV 87 -6.367 6.578 3.966 1.00 0.00 +ATOM 260 H SLV 87 -5.949 7.061 4.681 1.00 0.00 +ATOM 261 H1 SLV 87 -6.307 7.125 3.180 1.00 0.00 +TER +ATOM 262 O SLV 88 6.608 7.382 3.782 1.00 0.00 +ATOM 263 H SLV 88 5.739 7.727 3.569 1.00 0.00 +ATOM 264 H1 SLV 88 6.503 6.447 3.972 1.00 0.00 +TER +ATOM 265 O SLV 89 -4.089 -4.244 -5.365 1.00 0.00 +ATOM 266 H SLV 89 -3.283 -4.764 -5.361 1.00 0.00 +ATOM 267 H1 SLV 89 -3.839 -3.334 -5.538 1.00 0.00 +TER +ATOM 268 O SLV 90 -2.602 8.105 3.679 1.00 0.00 +ATOM 269 H SLV 90 -3.551 8.096 3.819 1.00 0.00 +ATOM 270 H1 SLV 90 -2.454 8.121 2.731 1.00 0.00 +TER +ATOM 271 O SLV 91 1.112 -0.880 4.030 1.00 0.00 +ATOM 272 H SLV 91 0.250 -1.281 4.154 1.00 0.00 +ATOM 273 H1 SLV 91 1.711 -1.294 4.655 1.00 0.00 +TER +ATOM 274 O SLV 92 3.282 -2.691 -3.382 1.00 0.00 +ATOM 275 H SLV 92 4.085 -2.486 -3.865 1.00 0.00 +ATOM 276 H1 SLV 92 3.362 -3.594 -3.070 1.00 0.00 +TER +ATOM 277 O SLV 93 -8.121 -4.615 -1.389 1.00 0.00 +ATOM 278 H SLV 93 -7.846 -4.252 -0.545 1.00 0.00 +ATOM 279 H1 SLV 93 -7.489 -5.298 -1.624 1.00 0.00 +TER +ATOM 280 O SLV 94 6.150 0.362 7.527 1.00 0.00 +ATOM 281 H SLV 94 6.483 -0.503 7.773 1.00 0.00 +ATOM 282 H1 SLV 94 5.632 0.250 6.727 1.00 0.00 +TER +ATOM 283 O SLV 95 2.682 -5.710 7.576 1.00 0.00 +ATOM 284 H SLV 95 2.466 -5.334 6.721 1.00 0.00 +ATOM 285 H1 SLV 95 1.901 -5.631 8.127 1.00 0.00 +TER +ATOM 286 O SLV 96 6.374 5.634 -8.094 1.00 0.00 +ATOM 287 H SLV 96 7.176 5.109 -8.114 1.00 0.00 +ATOM 288 H1 SLV 96 5.634 5.023 -8.114 1.00 0.00 +TER +ATOM 289 O SLV 97 -5.998 -6.710 0.971 1.00 0.00 +ATOM 290 H SLV 97 -6.916 -6.479 0.816 1.00 0.00 +ATOM 291 H1 SLV 97 -5.801 -6.494 1.885 1.00 0.00 +TER +ATOM 292 O SLV 98 8.083 1.417 4.228 1.00 0.00 +ATOM 293 H SLV 98 8.115 1.068 5.121 1.00 0.00 +ATOM 294 H1 SLV 98 7.620 0.773 3.688 1.00 0.00 +TER +ATOM 295 O SLV 99 -4.396 -4.329 -8.095 1.00 0.00 +ATOM 296 H SLV 99 -4.777 -5.208 -8.122 1.00 0.00 +ATOM 297 H1 SLV 99 -5.123 -3.703 -8.131 1.00 0.00 +TER +ATOM 298 O SLV 100 -0.129 -3.009 6.260 1.00 0.00 +ATOM 299 H SLV 100 0.798 -3.164 6.452 1.00 0.00 +ATOM 300 H1 SLV 100 -0.486 -2.492 6.986 1.00 0.00 +TER +ATOM 301 C URA 101 1.391 3.285 3.377 1.00 0.00 +ATOM 302 O URA 101 0.413 2.667 3.730 1.00 0.00 +ATOM 303 N URA 101 1.382 4.636 3.188 1.00 0.00 +ATOM 304 N1 URA 101 2.596 2.690 3.137 1.00 0.00 +ATOM 305 H URA 101 0.522 5.126 3.351 1.00 0.00 +ATOM 306 H1 URA 101 2.189 5.155 2.897 1.00 0.00 +ATOM 307 H2 URA 101 2.660 1.696 3.261 1.00 0.00 +ATOM 308 H3 URA 101 3.410 3.197 2.845 1.00 0.00 +TER +ATOM 309 C URA 102 -0.305 -6.239 -3.750 1.00 0.00 +ATOM 310 O URA 102 -0.289 -5.036 -3.879 1.00 0.00 +ATOM 311 N URA 102 0.815 -7.009 -3.867 1.00 0.00 +ATOM 312 N1 URA 102 -1.444 -6.938 -3.473 1.00 0.00 +ATOM 313 H URA 102 1.682 -6.546 -4.069 1.00 0.00 +ATOM 314 H1 URA 102 0.809 -8.005 -3.760 1.00 0.00 +ATOM 315 H2 URA 102 -2.299 -6.421 -3.376 1.00 0.00 +ATOM 316 H3 URA 102 -1.463 -7.934 -3.364 1.00 0.00 +TER +ATOM 317 C URA 103 -0.280 1.104 6.409 1.00 0.00 +ATOM 318 O URA 103 -1.070 0.295 5.979 1.00 0.00 +ATOM 319 N URA 103 0.885 0.745 7.022 1.00 0.00 +ATOM 320 N1 URA 103 -0.481 2.451 6.322 1.00 0.00 +ATOM 321 H URA 103 1.084 -0.234 7.113 1.00 0.00 +ATOM 322 H1 URA 103 1.543 1.410 7.380 1.00 0.00 +ATOM 323 H2 URA 103 -1.322 2.772 5.880 1.00 0.00 +ATOM 324 H3 URA 103 0.170 3.126 6.676 1.00 0.00 +TER +ATOM 325 C URA 104 7.651 1.516 -6.257 1.00 0.00 +ATOM 326 O URA 104 7.846 2.618 -5.797 1.00 0.00 +ATOM 327 N URA 104 7.236 1.314 -7.541 1.00 0.00 +ATOM 328 N1 URA 104 7.828 0.372 -5.534 1.00 0.00 +ATOM 329 H URA 104 7.090 2.121 -8.118 1.00 0.00 +ATOM 330 H1 URA 104 7.073 0.404 -7.928 1.00 0.00 +ATOM 331 H2 URA 104 8.133 0.461 -4.583 1.00 0.00 +ATOM 332 H3 URA 104 7.668 -0.544 -5.909 1.00 0.00 +TER +ATOM 333 C URA 105 -0.700 -3.889 -7.475 1.00 0.00 +ATOM 334 O URA 105 -1.509 -3.128 -6.994 1.00 0.00 +ATOM 335 N URA 105 0.593 -3.531 -7.725 1.00 0.00 +ATOM 336 N1 URA 105 -1.004 -5.176 -7.810 1.00 0.00 +ATOM 337 H URA 105 0.871 -2.595 -7.496 1.00 0.00 +ATOM 338 H1 URA 105 1.268 -4.156 -8.122 1.00 0.00 +ATOM 339 H2 URA 105 -1.942 -5.493 -7.648 1.00 0.00 +ATOM 340 H3 URA 105 -0.338 -5.811 -8.208 1.00 0.00 +TER +ATOM 341 C URA 106 -0.411 -0.260 1.010 1.00 0.00 +ATOM 342 O URA 106 0.295 0.423 1.716 1.00 0.00 +ATOM 343 N URA 106 -0.130 -0.502 -0.303 1.00 0.00 +ATOM 344 N1 URA 106 -1.555 -0.852 1.461 1.00 0.00 +ATOM 345 H URA 106 0.700 -0.092 -0.687 1.00 0.00 +ATOM 346 H1 URA 106 -0.711 -1.067 -0.893 1.00 0.00 +ATOM 347 H2 URA 106 -1.811 -0.706 2.420 1.00 0.00 +ATOM 348 H3 URA 106 -2.145 -1.418 0.882 1.00 0.00 +TER +ATOM 349 C URA 107 1.280 1.287 -3.931 1.00 0.00 +ATOM 350 O URA 107 1.864 2.206 -4.457 1.00 0.00 +ATOM 351 N URA 107 -0.008 1.384 -3.492 1.00 0.00 +ATOM 352 N1 URA 107 1.855 0.066 -3.728 1.00 0.00 +ATOM 353 H URA 107 -0.480 2.260 -3.616 1.00 0.00 +ATOM 354 H1 URA 107 -0.497 0.626 -3.056 1.00 0.00 +ATOM 355 H2 URA 107 2.803 -0.062 -4.032 1.00 0.00 +ATOM 356 H3 URA 107 1.377 -0.700 -3.293 1.00 0.00 +TER +ATOM 357 C URA 108 -0.295 6.921 -1.192 1.00 0.00 +ATOM 358 O URA 108 -0.138 7.863 -1.935 1.00 0.00 +ATOM 359 N URA 108 -1.026 7.001 -0.043 1.00 0.00 +ATOM 360 N1 URA 108 0.244 5.691 -1.434 1.00 0.00 +ATOM 361 H URA 108 -1.447 7.883 0.184 1.00 0.00 +ATOM 362 H1 URA 108 -1.160 6.224 0.576 1.00 0.00 +ATOM 363 H2 URA 108 0.793 5.576 -2.266 1.00 0.00 +ATOM 364 H3 URA 108 0.118 4.907 -0.823 1.00 0.00 +TER +ATOM 365 C URA 109 5.924 -0.034 -2.463 1.00 0.00 +ATOM 366 O URA 109 6.529 -0.992 -2.887 1.00 0.00 +ATOM 367 N URA 109 5.337 0.888 -3.279 1.00 0.00 +ATOM 368 N1 URA 109 5.772 0.213 -1.130 1.00 0.00 +ATOM 369 H URA 109 5.417 0.755 -4.270 1.00 0.00 +ATOM 370 H1 URA 109 4.834 1.684 -2.934 1.00 0.00 +ATOM 371 H2 URA 109 6.185 -0.434 -0.483 1.00 0.00 +ATOM 372 H3 URA 109 5.272 1.005 -0.772 1.00 0.00 +TER +ATOM 373 C URA 110 -1.841 -7.151 2.658 1.00 0.00 +ATOM 374 O URA 110 -1.653 -8.212 2.108 1.00 0.00 +ATOM 375 N URA 110 -2.656 -6.186 2.142 1.00 0.00 +ATOM 376 N1 URA 110 -1.256 -6.820 3.846 1.00 0.00 +ATOM 377 H URA 110 -3.113 -6.377 1.270 1.00 0.00 +ATOM 378 H1 URA 110 -2.817 -5.306 2.593 1.00 0.00 +ATOM 379 H2 URA 110 -0.645 -7.493 4.271 1.00 0.00 +ATOM 380 H3 URA 110 -1.408 -5.943 4.306 1.00 0.00 +TER +ATOM 381 C URA 111 1.886 -4.400 -0.162 1.00 0.00 +ATOM 382 O URA 111 1.068 -5.268 -0.362 1.00 0.00 +ATOM 383 N URA 111 2.915 -4.545 0.722 1.00 0.00 +ATOM 384 N1 URA 111 1.858 -3.196 -0.803 1.00 0.00 +ATOM 385 H URA 111 2.985 -5.412 1.221 1.00 0.00 +ATOM 386 H1 URA 111 3.597 -3.830 0.892 1.00 0.00 +ATOM 387 H2 URA 111 1.122 -3.035 -1.465 1.00 0.00 +ATOM 388 H3 URA 111 2.533 -2.473 -0.641 1.00 0.00 +TER +ATOM 389 C URA 112 -6.701 -2.225 -3.163 1.00 0.00 +ATOM 390 O URA 112 -6.140 -3.070 -2.504 1.00 0.00 +ATOM 391 N URA 112 -7.671 -2.524 -4.075 1.00 0.00 +ATOM 392 N1 URA 112 -6.419 -0.895 -3.055 1.00 0.00 +ATOM 393 H URA 112 -7.919 -3.489 -4.195 1.00 0.00 +ATOM 394 H1 URA 112 -8.141 -1.830 -4.624 1.00 0.00 +ATOM 395 H2 URA 112 -5.713 -0.617 -2.398 1.00 0.00 +ATOM 396 H3 URA 112 -6.881 -0.190 -3.598 1.00 0.00 +TER +ATOM 397 C URA 113 -3.739 2.277 -3.817 1.00 0.00 +ATOM 398 O URA 113 -3.872 1.295 -3.123 1.00 0.00 +ATOM 399 N URA 113 -4.320 3.475 -3.520 1.00 0.00 +ATOM 400 N1 URA 113 -2.995 2.278 -4.961 1.00 0.00 +ATOM 401 H URA 113 -4.878 3.531 -2.688 1.00 0.00 +ATOM 402 H1 URA 113 -4.213 4.292 -4.090 1.00 0.00 +ATOM 403 H2 URA 113 -2.544 1.423 -5.228 1.00 0.00 +ATOM 404 H3 URA 113 -2.881 3.089 -5.540 1.00 0.00 +TER +END diff --git a/examples/larutan/UreaAir/SistemLarutan/system.prmtop b/examples/larutan/UreaAir/SistemLarutan/system.prmtop new file mode 100644 index 0000000..8c4b11b --- /dev/null +++ b/examples/larutan/UreaAir/SistemLarutan/system.prmtop @@ -0,0 +1,1050 @@ +%VERSION VERSION_STAMP = V0001.000 DATE = 04/28/22 23:05:06 +%FLAG TITLE +%FORMAT(20a4) +default_name +%FLAG POINTERS +%FORMAT(10I8) + 404 6 252 39 178 39 130 13 0 0 + 738 113 39 39 13 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+ 103 URA N1 320 -0.048 0.245 0.632 + 103 URA H 321 0.108 -0.023 0.711 + 103 URA H1 322 0.154 0.141 0.738 + 103 URA H2 323 -0.132 0.277 0.588 + 103 URA H3 324 0.017 0.313 0.668 + 104 URA C 325 0.765 0.152 -0.626 + 104 URA O 326 0.785 0.262 -0.580 + 104 URA N 327 0.724 0.131 -0.754 + 104 URA N1 328 0.783 0.037 -0.553 + 104 URA H 329 0.709 0.212 -0.812 + 104 URA H1 330 0.707 0.040 -0.793 + 104 URA H2 331 0.813 0.046 -0.458 + 104 URA H3 332 0.767 -0.054 -0.591 + 105 URA C 333 -0.070 -0.389 -0.748 + 105 URA O 334 -0.151 -0.313 -0.699 + 105 URA N 335 0.059 -0.353 -0.772 + 105 URA N1 336 -0.100 -0.518 -0.781 + 105 URA H 337 0.087 -0.260 -0.750 + 105 URA H1 338 0.127 -0.416 -0.812 + 105 URA H2 339 -0.194 -0.549 -0.765 + 105 URA H3 340 -0.034 -0.581 -0.821 + 106 URA C 341 -0.041 -0.026 0.101 + 106 URA O 342 0.029 0.042 0.172 + 106 URA N 343 -0.013 -0.050 -0.030 + 106 URA N1 344 -0.155 -0.085 0.146 + 106 URA H 345 0.070 -0.009 -0.069 + 106 URA H1 346 -0.071 -0.107 -0.089 + 106 URA H2 347 -0.181 -0.071 0.242 + 106 URA H3 348 -0.215 -0.142 0.088 + 107 URA C 349 0.128 0.129 -0.393 + 107 URA O 350 0.186 0.221 -0.446 + 107 URA N 351 -0.001 0.138 -0.349 + 107 URA N1 352 0.185 0.007 -0.373 + 107 URA H 353 -0.048 0.226 -0.362 + 107 URA H1 354 -0.050 0.063 -0.306 + 107 URA H2 355 0.280 -0.006 -0.403 + 107 URA H3 356 0.138 -0.070 -0.329 + 108 URA C 357 -0.029 0.692 -0.119 + 108 URA O 358 -0.014 0.786 -0.194 + 108 URA N 359 -0.103 0.700 -0.004 + 108 URA N1 360 0.024 0.569 -0.143 + 108 URA H 361 -0.145 0.788 0.018 + 108 URA H1 362 -0.116 0.622 0.058 + 108 URA H2 363 0.079 0.558 -0.227 + 108 URA H3 364 0.012 0.491 -0.082 + 109 URA C 365 0.592 -0.003 -0.246 + 109 URA O 366 0.653 -0.099 -0.289 + 109 URA N 367 0.534 0.089 -0.328 + 109 URA N1 368 0.577 0.021 -0.113 + 109 URA H 369 0.542 0.076 -0.427 + 109 URA H1 370 0.483 0.168 -0.293 + 109 URA H2 371 0.619 -0.043 -0.048 + 109 URA H3 372 0.527 0.100 -0.077 + 110 URA C 373 -0.184 -0.715 0.266 + 110 URA O 374 -0.165 -0.821 0.211 + 110 URA N 375 -0.266 -0.619 0.214 + 110 URA N1 376 -0.126 -0.682 0.385 + 110 URA H 377 -0.311 -0.638 0.127 + 110 URA H1 378 -0.282 -0.531 0.259 + 110 URA H2 379 -0.065 -0.749 0.427 + 110 URA H3 380 -0.141 -0.594 0.431 + 111 URA C 381 0.189 -0.440 -0.016 + 111 URA O 382 0.107 -0.527 -0.036 + 111 URA N 383 0.292 -0.455 0.072 + 111 URA N1 384 0.186 -0.320 -0.080 + 111 URA H 385 0.298 -0.541 0.122 + 111 URA H1 386 0.360 -0.383 0.089 + 111 URA H2 387 0.112 -0.304 -0.147 + 111 URA H3 388 0.253 -0.247 -0.064 + 112 URA C 389 -0.670 -0.223 -0.316 + 112 URA O 390 -0.614 -0.307 -0.250 + 112 URA N 391 -0.767 -0.252 -0.408 + 112 URA N1 392 -0.642 -0.090 -0.306 + 112 URA H 393 -0.792 -0.349 -0.420 + 112 URA H1 394 -0.814 -0.183 -0.462 + 112 URA H2 395 -0.571 -0.062 -0.240 + 112 URA H3 396 -0.688 -0.019 -0.360 + 113 URA C 397 -0.374 0.228 -0.382 + 113 URA O 398 -0.387 0.130 -0.312 + 113 URA N 399 -0.432 0.348 -0.352 + 113 URA N1 400 -0.300 0.228 -0.496 + 113 URA H 401 -0.488 0.353 -0.269 + 113 URA H1 402 -0.421 0.429 -0.409 + 113 URA H2 403 -0.254 0.142 -0.523 + 113 URA H3 404 -0.288 0.309 -0.554 + 32.57800 32.66600 32.77800 diff --git a/examples/larutan/UreaAir/SistemLarutan/system_GMX.top b/examples/larutan/UreaAir/SistemLarutan/system_GMX.top new file mode 100644 index 0000000..a4e42c1 --- /dev/null +++ b/examples/larutan/UreaAir/SistemLarutan/system_GMX.top @@ -0,0 +1,1204 @@ +; system_GMX.top created by acpype (v: 2021-02-05T22:15:50CET) on Thu Apr 28 23:05:06 2022 + +[ defaults ] +; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ +1 2 yes 0.5 0.8333 + +[ atomtypes ] +;name bond_type mass charge ptype sigma epsilon Amb + oh oh 0.00000 0.00000 A 3.06647e-01 8.80314e-01 ; 1.72 0.2104 + ho ho 0.00000 0.00000 A 0.00000e+00 0.00000e+00 ; 0.00 0.0000 + c2 c2 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 + o o 0.00000 0.00000 A 2.95992e-01 8.78640e-01 ; 1.66 0.2100 + n n 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700 + hn hn 0.00000 0.00000 A 1.06908e-01 6.56888e-02 ; 0.60 0.0157 + +[ moleculetype ] +;name nrexcl + system 3 + +[ atoms ] +; nr type resi res atom cgnr charge mass ; qtot bond_type + 1 oh 1 SLV O 1 -0.714720 16.00000 ; qtot -0.715 + 2 ho 1 SLV H 2 0.357425 1.00800 ; qtot -0.357 + 3 ho 1 SLV H1 3 0.357425 1.00800 ; qtot 0.000 + 4 oh 2 SLV O 4 -0.714720 16.00000 ; qtot -0.715 + 5 ho 2 SLV H 5 0.357425 1.00800 ; qtot -0.357 + 6 ho 2 SLV H1 6 0.357425 1.00800 ; qtot 0.000 + 7 oh 3 SLV O 7 -0.714720 16.00000 ; qtot -0.714 + 8 ho 3 SLV H 8 0.357425 1.00800 ; qtot -0.357 + 9 ho 3 SLV H1 9 0.357425 1.00800 ; qtot 0.000 + 10 oh 4 SLV O 10 -0.714720 16.00000 ; qtot -0.714 + 11 ho 4 SLV H 11 0.357425 1.00800 ; qtot -0.357 + 12 ho 4 SLV H1 12 0.357425 1.00800 ; qtot 0.001 + 13 oh 5 SLV O 13 -0.714720 16.00000 ; qtot -0.714 + 14 ho 5 SLV H 14 0.357425 1.00800 ; qtot -0.357 + 15 ho 5 SLV H1 15 0.357425 1.00800 ; qtot 0.001 + 16 oh 6 SLV O 16 -0.714720 16.00000 ; qtot -0.714 + 17 ho 6 SLV H 17 0.357425 1.00800 ; qtot -0.357 + 18 ho 6 SLV H1 18 0.357425 1.00800 ; qtot 0.001 + 19 oh 7 SLV O 19 -0.714720 16.00000 ; qtot -0.714 + 20 ho 7 SLV H 20 0.357425 1.00800 ; qtot -0.357 + 21 ho 7 SLV H1 21 0.357425 1.00800 ; qtot 0.001 + 22 oh 8 SLV O 22 -0.714720 16.00000 ; qtot -0.714 + 23 ho 8 SLV H 23 0.357425 1.00800 ; qtot -0.356 + 24 ho 8 SLV H1 24 0.357425 1.00800 ; qtot 0.001 + 25 oh 9 SLV O 25 -0.714720 16.00000 ; qtot -0.714 + 26 ho 9 SLV H 26 0.357425 1.00800 ; qtot -0.356 + 27 ho 9 SLV H1 27 0.357425 1.00800 ; qtot 0.001 + 28 oh 10 SLV O 28 -0.714720 16.00000 ; qtot -0.714 + 29 ho 10 SLV H 29 0.357425 1.00800 ; qtot -0.356 + 30 ho 10 SLV H1 30 0.357425 1.00800 ; qtot 0.001 + 31 oh 11 SLV O 31 -0.714720 16.00000 ; qtot -0.713 + 32 ho 11 SLV H 32 0.357425 1.00800 ; qtot -0.356 + 33 ho 11 SLV H1 33 0.357425 1.00800 ; qtot 0.001 + 34 oh 12 SLV O 34 -0.714720 16.00000 ; qtot -0.713 + 35 ho 12 SLV H 35 0.357425 1.00800 ; qtot -0.356 + 36 ho 12 SLV H1 36 0.357425 1.00800 ; qtot 0.002 + 37 oh 13 SLV O 37 -0.714720 16.00000 ; qtot -0.713 + 38 ho 13 SLV H 38 0.357425 1.00800 ; qtot -0.356 + 39 ho 13 SLV H1 39 0.357425 1.00800 ; qtot 0.002 + 40 oh 14 SLV O 40 -0.714720 16.00000 ; qtot -0.713 + 41 ho 14 SLV H 41 0.357425 1.00800 ; qtot -0.356 + 42 ho 14 SLV H1 42 0.357425 1.00800 ; qtot 0.002 + 43 oh 15 SLV O 43 -0.714720 16.00000 ; qtot -0.713 + 44 ho 15 SLV H 44 0.357425 1.00800 ; qtot -0.355 + 45 ho 15 SLV H1 45 0.357425 1.00800 ; qtot 0.002 + 46 oh 16 SLV O 46 -0.714720 16.00000 ; qtot -0.713 + 47 ho 16 SLV H 47 0.357425 1.00800 ; qtot -0.355 + 48 ho 16 SLV H1 48 0.357425 1.00800 ; qtot 0.002 + 49 oh 17 SLV O 49 -0.714720 16.00000 ; qtot -0.713 + 50 ho 17 SLV H 50 0.357425 1.00800 ; qtot -0.355 + 51 ho 17 SLV H1 51 0.357425 1.00800 ; qtot 0.002 + 52 oh 18 SLV O 52 -0.714720 16.00000 ; qtot -0.713 + 53 ho 18 SLV H 53 0.357425 1.00800 ; qtot -0.355 + 54 ho 18 SLV H1 54 0.357425 1.00800 ; qtot 0.002 + 55 oh 19 SLV O 55 -0.714720 16.00000 ; qtot -0.712 + 56 ho 19 SLV H 56 0.357425 1.00800 ; qtot -0.355 + 57 ho 19 SLV H1 57 0.357425 1.00800 ; qtot 0.002 + 58 oh 20 SLV O 58 -0.714720 16.00000 ; qtot -0.712 + 59 ho 20 SLV H 59 0.357425 1.00800 ; qtot -0.355 + 60 ho 20 SLV H1 60 0.357425 1.00800 ; qtot 0.003 + 61 oh 21 SLV O 61 -0.714720 16.00000 ; qtot -0.712 + 62 ho 21 SLV H 62 0.357425 1.00800 ; qtot -0.355 + 63 ho 21 SLV H1 63 0.357425 1.00800 ; qtot 0.003 + 64 oh 22 SLV O 64 -0.714720 16.00000 ; qtot -0.712 + 65 ho 22 SLV H 65 0.357425 1.00800 ; qtot -0.355 + 66 ho 22 SLV H1 66 0.357425 1.00800 ; qtot 0.003 + 67 oh 23 SLV O 67 -0.714720 16.00000 ; qtot -0.712 + 68 ho 23 SLV H 68 0.357425 1.00800 ; qtot -0.354 + 69 ho 23 SLV H1 69 0.357425 1.00800 ; qtot 0.003 + 70 oh 24 SLV O 70 -0.714720 16.00000 ; qtot -0.712 + 71 ho 24 SLV H 71 0.357425 1.00800 ; qtot -0.354 + 72 ho 24 SLV H1 72 0.357425 1.00800 ; qtot 0.003 + 73 oh 25 SLV O 73 -0.714720 16.00000 ; qtot -0.712 + 74 ho 25 SLV H 74 0.357425 1.00800 ; qtot -0.354 + 75 ho 25 SLV H1 75 0.357425 1.00800 ; qtot 0.003 + 76 oh 26 SLV O 76 -0.714720 16.00000 ; qtot -0.711 + 77 ho 26 SLV H 77 0.357425 1.00800 ; qtot -0.354 + 78 ho 26 SLV H1 78 0.357425 1.00800 ; qtot 0.003 + 79 oh 27 SLV O 79 -0.714720 16.00000 ; qtot -0.711 + 80 ho 27 SLV H 80 0.357425 1.00800 ; qtot -0.354 + 81 ho 27 SLV H1 81 0.357425 1.00800 ; qtot 0.004 + 82 oh 28 SLV O 82 -0.714720 16.00000 ; qtot -0.711 + 83 ho 28 SLV H 83 0.357425 1.00800 ; qtot -0.354 + 84 ho 28 SLV H1 84 0.357425 1.00800 ; qtot 0.004 + 85 oh 29 SLV O 85 -0.714720 16.00000 ; qtot -0.711 + 86 ho 29 SLV H 86 0.357425 1.00800 ; qtot -0.354 + 87 ho 29 SLV H1 87 0.357425 1.00800 ; qtot 0.004 + 88 oh 30 SLV O 88 -0.714720 16.00000 ; qtot -0.711 + 89 ho 30 SLV H 89 0.357425 1.00800 ; qtot -0.354 + 90 ho 30 SLV H1 90 0.357425 1.00800 ; qtot 0.004 + 91 oh 31 SLV O 91 -0.714720 16.00000 ; qtot -0.711 + 92 ho 31 SLV H 92 0.357425 1.00800 ; qtot -0.353 + 93 ho 31 SLV H1 93 0.357425 1.00800 ; qtot 0.004 + 94 oh 32 SLV O 94 -0.714720 16.00000 ; qtot -0.711 + 95 ho 32 SLV H 95 0.357425 1.00800 ; qtot -0.353 + 96 ho 32 SLV H1 96 0.357425 1.00800 ; qtot 0.004 + 97 oh 33 SLV O 97 -0.714720 16.00000 ; qtot -0.711 + 98 ho 33 SLV H 98 0.357425 1.00800 ; qtot -0.353 + 99 ho 33 SLV H1 99 0.357425 1.00800 ; qtot 0.004 + 100 oh 34 SLV O 100 -0.714720 16.00000 ; qtot -0.710 + 101 ho 34 SLV H 101 0.357425 1.00800 ; qtot -0.353 + 102 ho 34 SLV H1 102 0.357425 1.00800 ; qtot 0.004 + 103 oh 35 SLV O 103 -0.714720 16.00000 ; qtot -0.710 + 104 ho 35 SLV H 104 0.357425 1.00800 ; qtot -0.353 + 105 ho 35 SLV H1 105 0.357425 1.00800 ; qtot 0.005 + 106 oh 36 SLV O 106 -0.714720 16.00000 ; qtot -0.710 + 107 ho 36 SLV H 107 0.357425 1.00800 ; qtot -0.353 + 108 ho 36 SLV H1 108 0.357425 1.00800 ; qtot 0.005 + 109 oh 37 SLV O 109 -0.714720 16.00000 ; qtot -0.710 + 110 ho 37 SLV H 110 0.357425 1.00800 ; qtot -0.353 + 111 ho 37 SLV H1 111 0.357425 1.00800 ; qtot 0.005 + 112 oh 38 SLV O 112 -0.714720 16.00000 ; qtot -0.710 + 113 ho 38 SLV H 113 0.357425 1.00800 ; qtot -0.352 + 114 ho 38 SLV H1 114 0.357425 1.00800 ; qtot 0.005 + 115 oh 39 SLV O 115 -0.714720 16.00000 ; qtot -0.710 + 116 ho 39 SLV H 116 0.357425 1.00800 ; qtot -0.352 + 117 ho 39 SLV H1 117 0.357425 1.00800 ; qtot 0.005 + 118 oh 40 SLV O 118 -0.714720 16.00000 ; qtot -0.710 + 119 ho 40 SLV H 119 0.357425 1.00800 ; qtot -0.352 + 120 ho 40 SLV H1 120 0.357425 1.00800 ; qtot 0.005 + 121 oh 41 SLV O 121 -0.714720 16.00000 ; qtot -0.710 + 122 ho 41 SLV H 122 0.357425 1.00800 ; qtot -0.352 + 123 ho 41 SLV H1 123 0.357425 1.00800 ; qtot 0.005 + 124 oh 42 SLV O 124 -0.714720 16.00000 ; qtot -0.709 + 125 ho 42 SLV H 125 0.357425 1.00800 ; qtot -0.352 + 126 ho 42 SLV H1 126 0.357425 1.00800 ; qtot 0.005 + 127 oh 43 SLV O 127 -0.714720 16.00000 ; qtot -0.709 + 128 ho 43 SLV H 128 0.357425 1.00800 ; qtot -0.352 + 129 ho 43 SLV H1 129 0.357425 1.00800 ; qtot 0.006 + 130 oh 44 SLV O 130 -0.714720 16.00000 ; qtot -0.709 + 131 ho 44 SLV H 131 0.357425 1.00800 ; qtot -0.352 + 132 ho 44 SLV H1 132 0.357425 1.00800 ; qtot 0.006 + 133 oh 45 SLV O 133 -0.714720 16.00000 ; qtot -0.709 + 134 ho 45 SLV H 134 0.357425 1.00800 ; qtot -0.352 + 135 ho 45 SLV H1 135 0.357425 1.00800 ; qtot 0.006 + 136 oh 46 SLV O 136 -0.714720 16.00000 ; qtot -0.709 + 137 ho 46 SLV H 137 0.357425 1.00800 ; qtot -0.351 + 138 ho 46 SLV H1 138 0.357425 1.00800 ; qtot 0.006 + 139 oh 47 SLV O 139 -0.714720 16.00000 ; qtot -0.709 + 140 ho 47 SLV H 140 0.357425 1.00800 ; qtot -0.351 + 141 ho 47 SLV H1 141 0.357425 1.00800 ; qtot 0.006 + 142 oh 48 SLV O 142 -0.714720 16.00000 ; qtot -0.709 + 143 ho 48 SLV H 143 0.357425 1.00800 ; qtot -0.351 + 144 ho 48 SLV H1 144 0.357425 1.00800 ; qtot 0.006 + 145 oh 49 SLV O 145 -0.714720 16.00000 ; qtot -0.708 + 146 ho 49 SLV H 146 0.357425 1.00800 ; qtot -0.351 + 147 ho 49 SLV H1 147 0.357425 1.00800 ; qtot 0.006 + 148 oh 50 SLV O 148 -0.714720 16.00000 ; qtot -0.708 + 149 ho 50 SLV H 149 0.357425 1.00800 ; qtot -0.351 + 150 ho 50 SLV H1 150 0.357425 1.00800 ; qtot 0.006 + 151 oh 51 SLV O 151 -0.714720 16.00000 ; qtot -0.708 + 152 ho 51 SLV H 152 0.357425 1.00800 ; qtot -0.351 + 153 ho 51 SLV H1 153 0.357425 1.00800 ; qtot 0.007 + 154 oh 52 SLV O 154 -0.714720 16.00000 ; qtot -0.708 + 155 ho 52 SLV H 155 0.357425 1.00800 ; qtot -0.351 + 156 ho 52 SLV H1 156 0.357425 1.00800 ; qtot 0.007 + 157 oh 53 SLV O 157 -0.714720 16.00000 ; qtot -0.708 + 158 ho 53 SLV H 158 0.357425 1.00800 ; qtot -0.351 + 159 ho 53 SLV H1 159 0.357425 1.00800 ; qtot 0.007 + 160 oh 54 SLV O 160 -0.714720 16.00000 ; qtot -0.708 + 161 ho 54 SLV H 161 0.357425 1.00800 ; qtot -0.350 + 162 ho 54 SLV H1 162 0.357425 1.00800 ; qtot 0.007 + 163 oh 55 SLV O 163 -0.714720 16.00000 ; qtot -0.708 + 164 ho 55 SLV H 164 0.357425 1.00800 ; qtot -0.350 + 165 ho 55 SLV H1 165 0.357425 1.00800 ; qtot 0.007 + 166 oh 56 SLV O 166 -0.714720 16.00000 ; qtot -0.708 + 167 ho 56 SLV H 167 0.357425 1.00800 ; qtot -0.350 + 168 ho 56 SLV H1 168 0.357425 1.00800 ; qtot 0.007 + 169 oh 57 SLV O 169 -0.714720 16.00000 ; qtot -0.707 + 170 ho 57 SLV H 170 0.357425 1.00800 ; qtot -0.350 + 171 ho 57 SLV H1 171 0.357425 1.00800 ; qtot 0.007 + 172 oh 58 SLV O 172 -0.714720 16.00000 ; qtot -0.707 + 173 ho 58 SLV H 173 0.357425 1.00800 ; qtot -0.350 + 174 ho 58 SLV H1 174 0.357425 1.00800 ; qtot 0.008 + 175 oh 59 SLV O 175 -0.714720 16.00000 ; qtot -0.707 + 176 ho 59 SLV H 176 0.357425 1.00800 ; qtot -0.350 + 177 ho 59 SLV H1 177 0.357425 1.00800 ; qtot 0.008 + 178 oh 60 SLV O 178 -0.714720 16.00000 ; qtot -0.707 + 179 ho 60 SLV H 179 0.357425 1.00800 ; qtot -0.350 + 180 ho 60 SLV H1 180 0.357425 1.00800 ; qtot 0.008 + 181 oh 61 SLV O 181 -0.714720 16.00000 ; qtot -0.707 + 182 ho 61 SLV H 182 0.357425 1.00800 ; qtot -0.349 + 183 ho 61 SLV H1 183 0.357425 1.00800 ; qtot 0.008 + 184 oh 62 SLV O 184 -0.714720 16.00000 ; qtot -0.707 + 185 ho 62 SLV H 185 0.357425 1.00800 ; qtot -0.349 + 186 ho 62 SLV H1 186 0.357425 1.00800 ; qtot 0.008 + 187 oh 63 SLV O 187 -0.714720 16.00000 ; qtot -0.707 + 188 ho 63 SLV H 188 0.357425 1.00800 ; qtot -0.349 + 189 ho 63 SLV H1 189 0.357425 1.00800 ; qtot 0.008 + 190 oh 64 SLV O 190 -0.714720 16.00000 ; qtot -0.707 + 191 ho 64 SLV H 191 0.357425 1.00800 ; qtot -0.349 + 192 ho 64 SLV H1 192 0.357425 1.00800 ; qtot 0.008 + 193 oh 65 SLV O 193 -0.714720 16.00000 ; qtot -0.706 + 194 ho 65 SLV H 194 0.357425 1.00800 ; qtot -0.349 + 195 ho 65 SLV H1 195 0.357425 1.00800 ; qtot 0.008 + 196 oh 66 SLV O 196 -0.714720 16.00000 ; qtot -0.706 + 197 ho 66 SLV H 197 0.357425 1.00800 ; qtot -0.349 + 198 ho 66 SLV H1 198 0.357425 1.00800 ; qtot 0.009 + 199 oh 67 SLV O 199 -0.714720 16.00000 ; qtot -0.706 + 200 ho 67 SLV H 200 0.357425 1.00800 ; qtot -0.349 + 201 ho 67 SLV H1 201 0.357425 1.00800 ; qtot 0.009 + 202 oh 68 SLV O 202 -0.714720 16.00000 ; qtot -0.706 + 203 ho 68 SLV H 203 0.357425 1.00800 ; qtot -0.349 + 204 ho 68 SLV H1 204 0.357425 1.00800 ; qtot 0.009 + 205 oh 69 SLV O 205 -0.714720 16.00000 ; qtot -0.706 + 206 ho 69 SLV H 206 0.357425 1.00800 ; qtot -0.348 + 207 ho 69 SLV H1 207 0.357425 1.00800 ; qtot 0.009 + 208 oh 70 SLV O 208 -0.714720 16.00000 ; qtot -0.706 + 209 ho 70 SLV H 209 0.357425 1.00800 ; qtot -0.348 + 210 ho 70 SLV H1 210 0.357425 1.00800 ; qtot 0.009 + 211 oh 71 SLV O 211 -0.714720 16.00000 ; qtot -0.706 + 212 ho 71 SLV H 212 0.357425 1.00800 ; qtot -0.348 + 213 ho 71 SLV H1 213 0.357425 1.00800 ; qtot 0.009 + 214 oh 72 SLV O 214 -0.714720 16.00000 ; qtot -0.705 + 215 ho 72 SLV H 215 0.357425 1.00800 ; qtot -0.348 + 216 ho 72 SLV H1 216 0.357425 1.00800 ; qtot 0.009 + 217 oh 73 SLV O 217 -0.714720 16.00000 ; qtot -0.705 + 218 ho 73 SLV H 218 0.357425 1.00800 ; qtot -0.348 + 219 ho 73 SLV H1 219 0.357425 1.00800 ; qtot 0.009 + 220 oh 74 SLV O 220 -0.714720 16.00000 ; qtot -0.705 + 221 ho 74 SLV H 221 0.357425 1.00800 ; qtot -0.348 + 222 ho 74 SLV H1 222 0.357425 1.00800 ; qtot 0.010 + 223 oh 75 SLV O 223 -0.714720 16.00000 ; qtot -0.705 + 224 ho 75 SLV H 224 0.357425 1.00800 ; qtot -0.348 + 225 ho 75 SLV H1 225 0.357425 1.00800 ; qtot 0.010 + 226 oh 76 SLV O 226 -0.714720 16.00000 ; qtot -0.705 + 227 ho 76 SLV H 227 0.357425 1.00800 ; qtot -0.348 + 228 ho 76 SLV H1 228 0.357425 1.00800 ; qtot 0.010 + 229 oh 77 SLV O 229 -0.714720 16.00000 ; qtot -0.705 + 230 ho 77 SLV H 230 0.357425 1.00800 ; qtot -0.347 + 231 ho 77 SLV H1 231 0.357425 1.00800 ; qtot 0.010 + 232 oh 78 SLV O 232 -0.714720 16.00000 ; qtot -0.705 + 233 ho 78 SLV H 233 0.357425 1.00800 ; qtot -0.347 + 234 ho 78 SLV H1 234 0.357425 1.00800 ; qtot 0.010 + 235 oh 79 SLV O 235 -0.714720 16.00000 ; qtot -0.705 + 236 ho 79 SLV H 236 0.357425 1.00800 ; qtot -0.347 + 237 ho 79 SLV H1 237 0.357425 1.00800 ; qtot 0.010 + 238 oh 80 SLV O 238 -0.714720 16.00000 ; qtot -0.704 + 239 ho 80 SLV H 239 0.357425 1.00800 ; qtot -0.347 + 240 ho 80 SLV H1 240 0.357425 1.00800 ; qtot 0.010 + 241 oh 81 SLV O 241 -0.714720 16.00000 ; qtot -0.704 + 242 ho 81 SLV H 242 0.357425 1.00800 ; qtot -0.347 + 243 ho 81 SLV H1 243 0.357425 1.00800 ; qtot 0.011 + 244 oh 82 SLV O 244 -0.714720 16.00000 ; qtot -0.704 + 245 ho 82 SLV H 245 0.357425 1.00800 ; qtot -0.347 + 246 ho 82 SLV H1 246 0.357425 1.00800 ; qtot 0.011 + 247 oh 83 SLV O 247 -0.714720 16.00000 ; qtot -0.704 + 248 ho 83 SLV H 248 0.357425 1.00800 ; qtot -0.347 + 249 ho 83 SLV H1 249 0.357425 1.00800 ; qtot 0.011 + 250 oh 84 SLV O 250 -0.714720 16.00000 ; qtot -0.704 + 251 ho 84 SLV H 251 0.357425 1.00800 ; qtot -0.347 + 252 ho 84 SLV H1 252 0.357425 1.00800 ; qtot 0.011 + 253 oh 85 SLV O 253 -0.714720 16.00000 ; qtot -0.704 + 254 ho 85 SLV H 254 0.357425 1.00800 ; qtot -0.346 + 255 ho 85 SLV H1 255 0.357425 1.00800 ; qtot 0.011 + 256 oh 86 SLV O 256 -0.714720 16.00000 ; qtot -0.704 + 257 ho 86 SLV H 257 0.357425 1.00800 ; qtot -0.346 + 258 ho 86 SLV H1 258 0.357425 1.00800 ; qtot 0.011 + 259 oh 87 SLV O 259 -0.714720 16.00000 ; qtot -0.704 + 260 ho 87 SLV H 260 0.357425 1.00800 ; qtot -0.346 + 261 ho 87 SLV H1 261 0.357425 1.00800 ; qtot 0.011 + 262 oh 88 SLV O 262 -0.714720 16.00000 ; qtot -0.703 + 263 ho 88 SLV H 263 0.357425 1.00800 ; qtot -0.346 + 264 ho 88 SLV H1 264 0.357425 1.00800 ; qtot 0.011 + 265 oh 89 SLV O 265 -0.714720 16.00000 ; qtot -0.703 + 266 ho 89 SLV H 266 0.357425 1.00800 ; qtot -0.346 + 267 ho 89 SLV H1 267 0.357425 1.00800 ; qtot 0.012 + 268 oh 90 SLV O 268 -0.714720 16.00000 ; qtot -0.703 + 269 ho 90 SLV H 269 0.357425 1.00800 ; qtot -0.346 + 270 ho 90 SLV H1 270 0.357425 1.00800 ; qtot 0.012 + 271 oh 91 SLV O 271 -0.714720 16.00000 ; qtot -0.703 + 272 ho 91 SLV H 272 0.357425 1.00800 ; qtot -0.346 + 273 ho 91 SLV H1 273 0.357425 1.00800 ; qtot 0.012 + 274 oh 92 SLV O 274 -0.714720 16.00000 ; qtot -0.703 + 275 ho 92 SLV H 275 0.357425 1.00800 ; qtot -0.345 + 276 ho 92 SLV H1 276 0.357425 1.00800 ; qtot 0.012 + 277 oh 93 SLV O 277 -0.714720 16.00000 ; qtot -0.703 + 278 ho 93 SLV H 278 0.357425 1.00800 ; qtot -0.345 + 279 ho 93 SLV H1 279 0.357425 1.00800 ; qtot 0.012 + 280 oh 94 SLV O 280 -0.714720 16.00000 ; qtot -0.703 + 281 ho 94 SLV H 281 0.357425 1.00800 ; qtot -0.345 + 282 ho 94 SLV H1 282 0.357425 1.00800 ; qtot 0.012 + 283 oh 95 SLV O 283 -0.714720 16.00000 ; qtot -0.703 + 284 ho 95 SLV H 284 0.357425 1.00800 ; qtot -0.345 + 285 ho 95 SLV H1 285 0.357425 1.00800 ; qtot 0.012 + 286 oh 96 SLV O 286 -0.714720 16.00000 ; qtot -0.702 + 287 ho 96 SLV H 287 0.357425 1.00800 ; qtot -0.345 + 288 ho 96 SLV H1 288 0.357425 1.00800 ; qtot 0.012 + 289 oh 97 SLV O 289 -0.714720 16.00000 ; qtot -0.702 + 290 ho 97 SLV H 290 0.357425 1.00800 ; qtot -0.345 + 291 ho 97 SLV H1 291 0.357425 1.00800 ; qtot 0.013 + 292 oh 98 SLV O 292 -0.714720 16.00000 ; qtot -0.702 + 293 ho 98 SLV H 293 0.357425 1.00800 ; qtot -0.345 + 294 ho 98 SLV H1 294 0.357425 1.00800 ; qtot 0.013 + 295 oh 99 SLV O 295 -0.714720 16.00000 ; qtot -0.702 + 296 ho 99 SLV H 296 0.357425 1.00800 ; qtot -0.345 + 297 ho 99 SLV H1 297 0.357425 1.00800 ; qtot 0.013 + 298 oh 100 SLV O 298 -0.714720 16.00000 ; qtot -0.702 + 299 ho 100 SLV H 299 0.357425 1.00800 ; qtot -0.344 + 300 ho 100 SLV H1 300 0.357425 1.00800 ; qtot 0.013 + 301 c2 101 URA C 301 0.353000 12.01000 ; qtot 0.366 + 302 o 101 URA O 302 -0.400000 16.00000 ; qtot -0.034 + 303 n 101 URA N 303 -0.402000 14.01000 ; qtot -0.436 + 304 n 101 URA N1 304 -0.402000 14.01000 ; qtot -0.838 + 305 hn 101 URA H 305 0.212500 1.00800 ; qtot -0.626 + 306 hn 101 URA H1 306 0.212500 1.00800 ; qtot -0.413 + 307 hn 101 URA H2 307 0.212500 1.00800 ; qtot -0.201 + 308 hn 101 URA H3 308 0.212500 1.00800 ; qtot 0.012 + 309 c2 102 URA C 309 0.353000 12.01000 ; qtot 0.365 + 310 o 102 URA O 310 -0.400000 16.00000 ; qtot -0.035 + 311 n 102 URA N 311 -0.402000 14.01000 ; qtot -0.437 + 312 n 102 URA N1 312 -0.402000 14.01000 ; qtot -0.839 + 313 hn 102 URA H 313 0.212500 1.00800 ; qtot -0.627 + 314 hn 102 URA H1 314 0.212500 1.00800 ; qtot -0.414 + 315 hn 102 URA H2 315 0.212500 1.00800 ; qtot -0.202 + 316 hn 102 URA H3 316 0.212500 1.00800 ; qtot 0.011 + 317 c2 103 URA C 317 0.353000 12.01000 ; qtot 0.364 + 318 o 103 URA O 318 -0.400000 16.00000 ; qtot -0.036 + 319 n 103 URA N 319 -0.402000 14.01000 ; qtot -0.438 + 320 n 103 URA N1 320 -0.402000 14.01000 ; qtot -0.840 + 321 hn 103 URA H 321 0.212500 1.00800 ; qtot -0.628 + 322 hn 103 URA H1 322 0.212500 1.00800 ; qtot -0.415 + 323 hn 103 URA H2 323 0.212500 1.00800 ; qtot -0.203 + 324 hn 103 URA H3 324 0.212500 1.00800 ; qtot 0.010 + 325 c2 104 URA C 325 0.353000 12.01000 ; qtot 0.363 + 326 o 104 URA O 326 -0.400000 16.00000 ; qtot -0.037 + 327 n 104 URA N 327 -0.402000 14.01000 ; qtot -0.439 + 328 n 104 URA N1 328 -0.402000 14.01000 ; qtot -0.841 + 329 hn 104 URA H 329 0.212500 1.00800 ; qtot -0.629 + 330 hn 104 URA H1 330 0.212500 1.00800 ; qtot -0.416 + 331 hn 104 URA H2 331 0.212500 1.00800 ; qtot -0.204 + 332 hn 104 URA H3 332 0.212500 1.00800 ; qtot 0.009 + 333 c2 105 URA C 333 0.353000 12.01000 ; qtot 0.362 + 334 o 105 URA O 334 -0.400000 16.00000 ; qtot -0.038 + 335 n 105 URA N 335 -0.402000 14.01000 ; qtot -0.440 + 336 n 105 URA N1 336 -0.402000 14.01000 ; qtot -0.842 + 337 hn 105 URA H 337 0.212500 1.00800 ; qtot -0.630 + 338 hn 105 URA H1 338 0.212500 1.00800 ; qtot -0.417 + 339 hn 105 URA H2 339 0.212500 1.00800 ; qtot -0.205 + 340 hn 105 URA H3 340 0.212500 1.00800 ; qtot 0.008 + 341 c2 106 URA C 341 0.353000 12.01000 ; qtot 0.361 + 342 o 106 URA O 342 -0.400000 16.00000 ; qtot -0.039 + 343 n 106 URA N 343 -0.402000 14.01000 ; qtot -0.441 + 344 n 106 URA N1 344 -0.402000 14.01000 ; qtot -0.843 + 345 hn 106 URA H 345 0.212500 1.00800 ; qtot -0.631 + 346 hn 106 URA H1 346 0.212500 1.00800 ; qtot -0.418 + 347 hn 106 URA H2 347 0.212500 1.00800 ; qtot -0.206 + 348 hn 106 URA H3 348 0.212500 1.00800 ; qtot 0.007 + 349 c2 107 URA C 349 0.353000 12.01000 ; qtot 0.360 + 350 o 107 URA O 350 -0.400000 16.00000 ; qtot -0.040 + 351 n 107 URA N 351 -0.402000 14.01000 ; qtot -0.442 + 352 n 107 URA N1 352 -0.402000 14.01000 ; qtot -0.844 + 353 hn 107 URA H 353 0.212500 1.00800 ; qtot -0.632 + 354 hn 107 URA H1 354 0.212500 1.00800 ; qtot -0.419 + 355 hn 107 URA H2 355 0.212500 1.00800 ; qtot -0.207 + 356 hn 107 URA H3 356 0.212500 1.00800 ; qtot 0.006 + 357 c2 108 URA C 357 0.353000 12.01000 ; qtot 0.359 + 358 o 108 URA O 358 -0.400000 16.00000 ; qtot -0.041 + 359 n 108 URA N 359 -0.402000 14.01000 ; qtot -0.443 + 360 n 108 URA N1 360 -0.402000 14.01000 ; qtot -0.845 + 361 hn 108 URA H 361 0.212500 1.00800 ; qtot -0.633 + 362 hn 108 URA H1 362 0.212500 1.00800 ; qtot -0.420 + 363 hn 108 URA H2 363 0.212500 1.00800 ; qtot -0.208 + 364 hn 108 URA H3 364 0.212500 1.00800 ; qtot 0.005 + 365 c2 109 URA C 365 0.353000 12.01000 ; qtot 0.358 + 366 o 109 URA O 366 -0.400000 16.00000 ; qtot -0.042 + 367 n 109 URA N 367 -0.402000 14.01000 ; qtot -0.444 + 368 n 109 URA N1 368 -0.402000 14.01000 ; qtot -0.846 + 369 hn 109 URA H 369 0.212500 1.00800 ; qtot -0.634 + 370 hn 109 URA H1 370 0.212500 1.00800 ; qtot -0.421 + 371 hn 109 URA H2 371 0.212500 1.00800 ; qtot -0.209 + 372 hn 109 URA H3 372 0.212500 1.00800 ; qtot 0.004 + 373 c2 110 URA C 373 0.353000 12.01000 ; qtot 0.357 + 374 o 110 URA O 374 -0.400000 16.00000 ; qtot -0.043 + 375 n 110 URA N 375 -0.402000 14.01000 ; qtot -0.445 + 376 n 110 URA N1 376 -0.402000 14.01000 ; qtot -0.847 + 377 hn 110 URA H 377 0.212500 1.00800 ; qtot -0.635 + 378 hn 110 URA H1 378 0.212500 1.00800 ; qtot -0.422 + 379 hn 110 URA H2 379 0.212500 1.00800 ; qtot -0.210 + 380 hn 110 URA H3 380 0.212500 1.00800 ; qtot 0.003 + 381 c2 111 URA C 381 0.353000 12.01000 ; qtot 0.356 + 382 o 111 URA O 382 -0.400000 16.00000 ; qtot -0.044 + 383 n 111 URA N 383 -0.402000 14.01000 ; qtot -0.446 + 384 n 111 URA N1 384 -0.402000 14.01000 ; qtot -0.848 + 385 hn 111 URA H 385 0.212500 1.00800 ; qtot -0.636 + 386 hn 111 URA H1 386 0.212500 1.00800 ; qtot -0.423 + 387 hn 111 URA H2 387 0.212500 1.00800 ; qtot -0.211 + 388 hn 111 URA H3 388 0.212500 1.00800 ; qtot 0.002 + 389 c2 112 URA C 389 0.353000 12.01000 ; qtot 0.355 + 390 o 112 URA O 390 -0.400000 16.00000 ; qtot -0.045 + 391 n 112 URA N 391 -0.402000 14.01000 ; qtot -0.447 + 392 n 112 URA N1 392 -0.402000 14.01000 ; qtot -0.849 + 393 hn 112 URA H 393 0.212500 1.00800 ; qtot -0.637 + 394 hn 112 URA H1 394 0.212500 1.00800 ; qtot -0.424 + 395 hn 112 URA H2 395 0.212500 1.00800 ; qtot -0.212 + 396 hn 112 URA H3 396 0.212500 1.00800 ; qtot 0.001 + 397 c2 113 URA C 397 0.353000 12.01000 ; qtot 0.354 + 398 o 113 URA O 398 -0.400000 16.00000 ; qtot -0.046 + 399 n 113 URA N 399 -0.402000 14.01000 ; qtot -0.448 + 400 n 113 URA N1 400 -0.402000 14.01000 ; qtot -0.850 + 401 hn 113 URA H 401 0.212500 1.00800 ; qtot -0.638 + 402 hn 113 URA H1 402 0.212500 1.00800 ; qtot -0.425 + 403 hn 113 URA H2 403 0.212500 1.00800 ; qtot -0.213 + 404 hn 113 URA H3 404 0.212500 1.00800 ; qtot -0.000 + +[ bonds ] +; ai aj funct r k + 1 2 1 9.7300e-02 3.1079e+05 ; O - H + 1 3 1 9.7300e-02 3.1079e+05 ; O - H1 + 4 5 1 9.7300e-02 3.1079e+05 ; O - H + 4 6 1 9.7300e-02 3.1079e+05 ; O - H1 + 7 8 1 9.7300e-02 3.1079e+05 ; O - H + 7 9 1 9.7300e-02 3.1079e+05 ; O - H1 + 10 11 1 9.7300e-02 3.1079e+05 ; O - H + 10 12 1 9.7300e-02 3.1079e+05 ; O - H1 + 13 14 1 9.7300e-02 3.1079e+05 ; O - H + 13 15 1 9.7300e-02 3.1079e+05 ; O - H1 + 16 17 1 9.7300e-02 3.1079e+05 ; O - H + 16 18 1 9.7300e-02 3.1079e+05 ; O - H1 + 19 20 1 9.7300e-02 3.1079e+05 ; O - H + 19 21 1 9.7300e-02 3.1079e+05 ; O - H1 + 22 23 1 9.7300e-02 3.1079e+05 ; O - H + 22 24 1 9.7300e-02 3.1079e+05 ; O - H1 + 25 26 1 9.7300e-02 3.1079e+05 ; O - H + 25 27 1 9.7300e-02 3.1079e+05 ; O - H1 + 28 29 1 9.7300e-02 3.1079e+05 ; O - H + 28 30 1 9.7300e-02 3.1079e+05 ; O - H1 + 31 32 1 9.7300e-02 3.1079e+05 ; O - H + 31 33 1 9.7300e-02 3.1079e+05 ; O - H1 + 34 35 1 9.7300e-02 3.1079e+05 ; O - H + 34 36 1 9.7300e-02 3.1079e+05 ; O - H1 + 37 38 1 9.7300e-02 3.1079e+05 ; O - H + 37 39 1 9.7300e-02 3.1079e+05 ; O - H1 + 40 41 1 9.7300e-02 3.1079e+05 ; O - H + 40 42 1 9.7300e-02 3.1079e+05 ; O - H1 + 43 44 1 9.7300e-02 3.1079e+05 ; O - H + 43 45 1 9.7300e-02 3.1079e+05 ; O - H1 + 46 47 1 9.7300e-02 3.1079e+05 ; O - H + 46 48 1 9.7300e-02 3.1079e+05 ; O - H1 + 49 50 1 9.7300e-02 3.1079e+05 ; O - H + 49 51 1 9.7300e-02 3.1079e+05 ; O - H1 + 52 53 1 9.7300e-02 3.1079e+05 ; O - H + 52 54 1 9.7300e-02 3.1079e+05 ; O - H1 + 55 56 1 9.7300e-02 3.1079e+05 ; O - H + 55 57 1 9.7300e-02 3.1079e+05 ; O - H1 + 58 59 1 9.7300e-02 3.1079e+05 ; O - H + 58 60 1 9.7300e-02 3.1079e+05 ; O - H1 + 61 62 1 9.7300e-02 3.1079e+05 ; O - H + 61 63 1 9.7300e-02 3.1079e+05 ; O - H1 + 64 65 1 9.7300e-02 3.1079e+05 ; O - H + 64 66 1 9.7300e-02 3.1079e+05 ; O - H1 + 67 68 1 9.7300e-02 3.1079e+05 ; O - H + 67 69 1 9.7300e-02 3.1079e+05 ; O - H1 + 70 71 1 9.7300e-02 3.1079e+05 ; O - H + 70 72 1 9.7300e-02 3.1079e+05 ; O - H1 + 73 74 1 9.7300e-02 3.1079e+05 ; O - H + 73 75 1 9.7300e-02 3.1079e+05 ; O - H1 + 76 77 1 9.7300e-02 3.1079e+05 ; O - H + 76 78 1 9.7300e-02 3.1079e+05 ; O - H1 + 79 80 1 9.7300e-02 3.1079e+05 ; O - H + 79 81 1 9.7300e-02 3.1079e+05 ; O - H1 + 82 83 1 9.7300e-02 3.1079e+05 ; O - H + 82 84 1 9.7300e-02 3.1079e+05 ; O - H1 + 85 86 1 9.7300e-02 3.1079e+05 ; O - H + 85 87 1 9.7300e-02 3.1079e+05 ; O - H1 + 88 89 1 9.7300e-02 3.1079e+05 ; O - H + 88 90 1 9.7300e-02 3.1079e+05 ; O - H1 + 91 92 1 9.7300e-02 3.1079e+05 ; O - H + 91 93 1 9.7300e-02 3.1079e+05 ; O - H1 + 94 95 1 9.7300e-02 3.1079e+05 ; O - H + 94 96 1 9.7300e-02 3.1079e+05 ; O - H1 + 97 98 1 9.7300e-02 3.1079e+05 ; O - H + 97 99 1 9.7300e-02 3.1079e+05 ; O - H1 + 100 101 1 9.7300e-02 3.1079e+05 ; O - H + 100 102 1 9.7300e-02 3.1079e+05 ; O - H1 + 103 104 1 9.7300e-02 3.1079e+05 ; O - H + 103 105 1 9.7300e-02 3.1079e+05 ; O - H1 + 106 107 1 9.7300e-02 3.1079e+05 ; O - H + 106 108 1 9.7300e-02 3.1079e+05 ; O - H1 + 109 110 1 9.7300e-02 3.1079e+05 ; O - H + 109 111 1 9.7300e-02 3.1079e+05 ; O - H1 + 112 113 1 9.7300e-02 3.1079e+05 ; O - H + 112 114 1 9.7300e-02 3.1079e+05 ; O - H1 + 115 116 1 9.7300e-02 3.1079e+05 ; O - H + 115 117 1 9.7300e-02 3.1079e+05 ; O - H1 + 118 119 1 9.7300e-02 3.1079e+05 ; O - H + 118 120 1 9.7300e-02 3.1079e+05 ; O - H1 + 121 122 1 9.7300e-02 3.1079e+05 ; O - H + 121 123 1 9.7300e-02 3.1079e+05 ; O - H1 + 124 125 1 9.7300e-02 3.1079e+05 ; O - H + 124 126 1 9.7300e-02 3.1079e+05 ; O - H1 + 127 128 1 9.7300e-02 3.1079e+05 ; O - H + 127 129 1 9.7300e-02 3.1079e+05 ; O - H1 + 130 131 1 9.7300e-02 3.1079e+05 ; O - H + 130 132 1 9.7300e-02 3.1079e+05 ; O - H1 + 133 134 1 9.7300e-02 3.1079e+05 ; O - H + 133 135 1 9.7300e-02 3.1079e+05 ; O - H1 + 136 137 1 9.7300e-02 3.1079e+05 ; O - H + 136 138 1 9.7300e-02 3.1079e+05 ; O - H1 + 139 140 1 9.7300e-02 3.1079e+05 ; O - H + 139 141 1 9.7300e-02 3.1079e+05 ; O - H1 + 142 143 1 9.7300e-02 3.1079e+05 ; O - H + 142 144 1 9.7300e-02 3.1079e+05 ; O - H1 + 145 146 1 9.7300e-02 3.1079e+05 ; O - H + 145 147 1 9.7300e-02 3.1079e+05 ; O - H1 + 148 149 1 9.7300e-02 3.1079e+05 ; O - H + 148 150 1 9.7300e-02 3.1079e+05 ; O - H1 + 151 152 1 9.7300e-02 3.1079e+05 ; O - H + 151 153 1 9.7300e-02 3.1079e+05 ; O - H1 + 154 155 1 9.7300e-02 3.1079e+05 ; O - H + 154 156 1 9.7300e-02 3.1079e+05 ; O - H1 + 157 158 1 9.7300e-02 3.1079e+05 ; O - H + 157 159 1 9.7300e-02 3.1079e+05 ; O - H1 + 160 161 1 9.7300e-02 3.1079e+05 ; O - H + 160 162 1 9.7300e-02 3.1079e+05 ; O - H1 + 163 164 1 9.7300e-02 3.1079e+05 ; O - H + 163 165 1 9.7300e-02 3.1079e+05 ; O - H1 + 166 167 1 9.7300e-02 3.1079e+05 ; O - H + 166 168 1 9.7300e-02 3.1079e+05 ; O - H1 + 169 170 1 9.7300e-02 3.1079e+05 ; O - H + 169 171 1 9.7300e-02 3.1079e+05 ; O - H1 + 172 173 1 9.7300e-02 3.1079e+05 ; O - H + 172 174 1 9.7300e-02 3.1079e+05 ; O - H1 + 175 176 1 9.7300e-02 3.1079e+05 ; O - H + 175 177 1 9.7300e-02 3.1079e+05 ; O - H1 + 178 179 1 9.7300e-02 3.1079e+05 ; O - H + 178 180 1 9.7300e-02 3.1079e+05 ; O - H1 + 181 182 1 9.7300e-02 3.1079e+05 ; O - H + 181 183 1 9.7300e-02 3.1079e+05 ; O - H1 + 184 185 1 9.7300e-02 3.1079e+05 ; O - H + 184 186 1 9.7300e-02 3.1079e+05 ; O - H1 + 187 188 1 9.7300e-02 3.1079e+05 ; O - H + 187 189 1 9.7300e-02 3.1079e+05 ; O - H1 + 190 191 1 9.7300e-02 3.1079e+05 ; O - H + 190 192 1 9.7300e-02 3.1079e+05 ; O - H1 + 193 194 1 9.7300e-02 3.1079e+05 ; O - H + 193 195 1 9.7300e-02 3.1079e+05 ; O - H1 + 196 197 1 9.7300e-02 3.1079e+05 ; O - H + 196 198 1 9.7300e-02 3.1079e+05 ; O - H1 + 199 200 1 9.7300e-02 3.1079e+05 ; O - H + 199 201 1 9.7300e-02 3.1079e+05 ; O - H1 + 202 203 1 9.7300e-02 3.1079e+05 ; O - H + 202 204 1 9.7300e-02 3.1079e+05 ; O - H1 + 205 206 1 9.7300e-02 3.1079e+05 ; O - H + 205 207 1 9.7300e-02 3.1079e+05 ; O - H1 + 208 209 1 9.7300e-02 3.1079e+05 ; O - H + 208 210 1 9.7300e-02 3.1079e+05 ; O - H1 + 211 212 1 9.7300e-02 3.1079e+05 ; O - H + 211 213 1 9.7300e-02 3.1079e+05 ; O - H1 + 214 215 1 9.7300e-02 3.1079e+05 ; O - H + 214 216 1 9.7300e-02 3.1079e+05 ; O - H1 + 217 218 1 9.7300e-02 3.1079e+05 ; O - H + 217 219 1 9.7300e-02 3.1079e+05 ; O - H1 + 220 221 1 9.7300e-02 3.1079e+05 ; O - H + 220 222 1 9.7300e-02 3.1079e+05 ; O - H1 + 223 224 1 9.7300e-02 3.1079e+05 ; O - H + 223 225 1 9.7300e-02 3.1079e+05 ; O - H1 + 226 227 1 9.7300e-02 3.1079e+05 ; O - H + 226 228 1 9.7300e-02 3.1079e+05 ; O - H1 + 229 230 1 9.7300e-02 3.1079e+05 ; O - H + 229 231 1 9.7300e-02 3.1079e+05 ; O - H1 + 232 233 1 9.7300e-02 3.1079e+05 ; O - H + 232 234 1 9.7300e-02 3.1079e+05 ; O - H1 + 235 236 1 9.7300e-02 3.1079e+05 ; O - H + 235 237 1 9.7300e-02 3.1079e+05 ; O - H1 + 238 239 1 9.7300e-02 3.1079e+05 ; O - H + 238 240 1 9.7300e-02 3.1079e+05 ; O - H1 + 241 242 1 9.7300e-02 3.1079e+05 ; O - H + 241 243 1 9.7300e-02 3.1079e+05 ; O - H1 + 244 245 1 9.7300e-02 3.1079e+05 ; O - H + 244 246 1 9.7300e-02 3.1079e+05 ; O - H1 + 247 248 1 9.7300e-02 3.1079e+05 ; O - H + 247 249 1 9.7300e-02 3.1079e+05 ; O - H1 + 250 251 1 9.7300e-02 3.1079e+05 ; O - H + 250 252 1 9.7300e-02 3.1079e+05 ; O - H1 + 253 254 1 9.7300e-02 3.1079e+05 ; O - H + 253 255 1 9.7300e-02 3.1079e+05 ; O - H1 + 256 257 1 9.7300e-02 3.1079e+05 ; O - H + 256 258 1 9.7300e-02 3.1079e+05 ; O - H1 + 259 260 1 9.7300e-02 3.1079e+05 ; O - H + 259 261 1 9.7300e-02 3.1079e+05 ; O - H1 + 262 263 1 9.7300e-02 3.1079e+05 ; O - H + 262 264 1 9.7300e-02 3.1079e+05 ; O - H1 + 265 266 1 9.7300e-02 3.1079e+05 ; O - H + 265 267 1 9.7300e-02 3.1079e+05 ; O - H1 + 268 269 1 9.7300e-02 3.1079e+05 ; O - H + 268 270 1 9.7300e-02 3.1079e+05 ; O - H1 + 271 272 1 9.7300e-02 3.1079e+05 ; O - H + 271 273 1 9.7300e-02 3.1079e+05 ; O - H1 + 274 275 1 9.7300e-02 3.1079e+05 ; O - H + 274 276 1 9.7300e-02 3.1079e+05 ; O - H1 + 277 278 1 9.7300e-02 3.1079e+05 ; O - H + 277 279 1 9.7300e-02 3.1079e+05 ; O - H1 + 280 281 1 9.7300e-02 3.1079e+05 ; O - H + 280 282 1 9.7300e-02 3.1079e+05 ; O - H1 + 283 284 1 9.7300e-02 3.1079e+05 ; O - H + 283 285 1 9.7300e-02 3.1079e+05 ; O - H1 + 286 287 1 9.7300e-02 3.1079e+05 ; O - H + 286 288 1 9.7300e-02 3.1079e+05 ; O - H1 + 289 290 1 9.7300e-02 3.1079e+05 ; O - H + 289 291 1 9.7300e-02 3.1079e+05 ; O - H1 + 292 293 1 9.7300e-02 3.1079e+05 ; O - H + 292 294 1 9.7300e-02 3.1079e+05 ; O - H1 + 295 296 1 9.7300e-02 3.1079e+05 ; O - H + 295 297 1 9.7300e-02 3.1079e+05 ; O - H1 + 298 299 1 9.7300e-02 3.1079e+05 ; O - H + 298 300 1 9.7300e-02 3.1079e+05 ; O - H1 + 301 302 1 1.2247e-01 5.2124e+05 ; C - O + 301 303 1 1.3994e-01 3.3480e+05 ; C - N + 301 304 1 1.3994e-01 3.3480e+05 ; C - N1 + 303 305 1 1.0129e-01 3.3740e+05 ; N - H + 303 306 1 1.0129e-01 3.3740e+05 ; N - H1 + 304 307 1 1.0129e-01 3.3740e+05 ; N1 - H2 + 304 308 1 1.0129e-01 3.3740e+05 ; N1 - H3 + 309 310 1 1.2247e-01 5.2124e+05 ; C - O + 309 311 1 1.3994e-01 3.3480e+05 ; C - N + 309 312 1 1.3994e-01 3.3480e+05 ; C - N1 + 311 313 1 1.0129e-01 3.3740e+05 ; N - H + 311 314 1 1.0129e-01 3.3740e+05 ; N - H1 + 312 315 1 1.0129e-01 3.3740e+05 ; N1 - H2 + 312 316 1 1.0129e-01 3.3740e+05 ; N1 - H3 + 317 318 1 1.2247e-01 5.2124e+05 ; C - O + 317 319 1 1.3994e-01 3.3480e+05 ; C - N + 317 320 1 1.3994e-01 3.3480e+05 ; C - N1 + 319 321 1 1.0129e-01 3.3740e+05 ; N - H + 319 322 1 1.0129e-01 3.3740e+05 ; N - H1 + 320 323 1 1.0129e-01 3.3740e+05 ; N1 - H2 + 320 324 1 1.0129e-01 3.3740e+05 ; N1 - H3 + 325 326 1 1.2247e-01 5.2124e+05 ; C - O + 325 327 1 1.3994e-01 3.3480e+05 ; C - N + 325 328 1 1.3994e-01 3.3480e+05 ; C - N1 + 327 329 1 1.0129e-01 3.3740e+05 ; N - H + 327 330 1 1.0129e-01 3.3740e+05 ; N - H1 + 328 331 1 1.0129e-01 3.3740e+05 ; N1 - H2 + 328 332 1 1.0129e-01 3.3740e+05 ; N1 - H3 + 333 334 1 1.2247e-01 5.2124e+05 ; C - O + 333 335 1 1.3994e-01 3.3480e+05 ; C - N + 333 336 1 1.3994e-01 3.3480e+05 ; C - N1 + 335 337 1 1.0129e-01 3.3740e+05 ; N - H + 335 338 1 1.0129e-01 3.3740e+05 ; N - H1 + 336 339 1 1.0129e-01 3.3740e+05 ; N1 - H2 + 336 340 1 1.0129e-01 3.3740e+05 ; N1 - H3 + 341 342 1 1.2247e-01 5.2124e+05 ; C - O + 341 343 1 1.3994e-01 3.3480e+05 ; C - N + 341 344 1 1.3994e-01 3.3480e+05 ; C - N1 + 343 345 1 1.0129e-01 3.3740e+05 ; N - H + 343 346 1 1.0129e-01 3.3740e+05 ; N - H1 + 344 347 1 1.0129e-01 3.3740e+05 ; N1 - H2 + 344 348 1 1.0129e-01 3.3740e+05 ; N1 - H3 + 349 350 1 1.2247e-01 5.2124e+05 ; C - O + 349 351 1 1.3994e-01 3.3480e+05 ; C - N + 349 352 1 1.3994e-01 3.3480e+05 ; C - N1 + 351 353 1 1.0129e-01 3.3740e+05 ; N - H + 351 354 1 1.0129e-01 3.3740e+05 ; N - H1 + 352 355 1 1.0129e-01 3.3740e+05 ; N1 - H2 + 352 356 1 1.0129e-01 3.3740e+05 ; N1 - H3 + 357 358 1 1.2247e-01 5.2124e+05 ; C - O + 357 359 1 1.3994e-01 3.3480e+05 ; C - N + 357 360 1 1.3994e-01 3.3480e+05 ; C - N1 + 359 361 1 1.0129e-01 3.3740e+05 ; N - H + 359 362 1 1.0129e-01 3.3740e+05 ; N - H1 + 360 363 1 1.0129e-01 3.3740e+05 ; N1 - H2 + 360 364 1 1.0129e-01 3.3740e+05 ; N1 - H3 + 365 366 1 1.2247e-01 5.2124e+05 ; C - O + 365 367 1 1.3994e-01 3.3480e+05 ; C - N + 365 368 1 1.3994e-01 3.3480e+05 ; C - N1 + 367 369 1 1.0129e-01 3.3740e+05 ; N - H + 367 370 1 1.0129e-01 3.3740e+05 ; N - H1 + 368 371 1 1.0129e-01 3.3740e+05 ; N1 - H2 + 368 372 1 1.0129e-01 3.3740e+05 ; N1 - H3 + 373 374 1 1.2247e-01 5.2124e+05 ; C - O + 373 375 1 1.3994e-01 3.3480e+05 ; C - N + 373 376 1 1.3994e-01 3.3480e+05 ; C - N1 + 375 377 1 1.0129e-01 3.3740e+05 ; N - H + 375 378 1 1.0129e-01 3.3740e+05 ; N - H1 + 376 379 1 1.0129e-01 3.3740e+05 ; N1 - H2 + 376 380 1 1.0129e-01 3.3740e+05 ; N1 - H3 + 381 382 1 1.2247e-01 5.2124e+05 ; C - O + 381 383 1 1.3994e-01 3.3480e+05 ; C - N + 381 384 1 1.3994e-01 3.3480e+05 ; C - N1 + 383 385 1 1.0129e-01 3.3740e+05 ; N - H + 383 386 1 1.0129e-01 3.3740e+05 ; N - H1 + 384 387 1 1.0129e-01 3.3740e+05 ; N1 - H2 + 384 388 1 1.0129e-01 3.3740e+05 ; N1 - H3 + 389 390 1 1.2247e-01 5.2124e+05 ; C - O + 389 391 1 1.3994e-01 3.3480e+05 ; C - N + 389 392 1 1.3994e-01 3.3480e+05 ; C - N1 + 391 393 1 1.0129e-01 3.3740e+05 ; N - H + 391 394 1 1.0129e-01 3.3740e+05 ; N - H1 + 392 395 1 1.0129e-01 3.3740e+05 ; N1 - H2 + 392 396 1 1.0129e-01 3.3740e+05 ; N1 - H3 + 397 398 1 1.2247e-01 5.2124e+05 ; C - O + 397 399 1 1.3994e-01 3.3480e+05 ; C - N + 397 400 1 1.3994e-01 3.3480e+05 ; C - N1 + 399 401 1 1.0129e-01 3.3740e+05 ; N - H + 399 402 1 1.0129e-01 3.3740e+05 ; N - H1 + 400 403 1 1.0129e-01 3.3740e+05 ; N1 - H2 + 400 404 1 1.0129e-01 3.3740e+05 ; N1 - H3 + +[ pairs ] +; ai aj funct + 302 305 1 ; O - H + 302 306 1 ; O - H1 + 302 307 1 ; O - H2 + 302 308 1 ; O - H3 + 303 307 1 ; N - H2 + 303 308 1 ; N - H3 + 304 305 1 ; N1 - H + 304 306 1 ; N1 - H1 + 310 313 1 ; O - H + 310 314 1 ; O - H1 + 310 315 1 ; O - H2 + 310 316 1 ; O - H3 + 311 315 1 ; N - H2 + 311 316 1 ; N - H3 + 312 313 1 ; N1 - H + 312 314 1 ; N1 - H1 + 318 321 1 ; O - H + 318 322 1 ; O - H1 + 318 323 1 ; O - H2 + 318 324 1 ; O - H3 + 319 323 1 ; N - H2 + 319 324 1 ; N - H3 + 320 321 1 ; N1 - H + 320 322 1 ; N1 - H1 + 326 329 1 ; O - H + 326 330 1 ; O - H1 + 326 331 1 ; O - H2 + 326 332 1 ; O - H3 + 327 331 1 ; N - H2 + 327 332 1 ; N - H3 + 328 329 1 ; N1 - H + 328 330 1 ; N1 - H1 + 334 337 1 ; O - H + 334 338 1 ; O - H1 + 334 339 1 ; O - H2 + 334 340 1 ; O - H3 + 335 339 1 ; N - H2 + 335 340 1 ; N - H3 + 336 337 1 ; N1 - H + 336 338 1 ; N1 - H1 + 342 345 1 ; O - H + 342 346 1 ; O - H1 + 342 347 1 ; O - H2 + 342 348 1 ; O - H3 + 343 347 1 ; N - H2 + 343 348 1 ; N - H3 + 344 345 1 ; N1 - H + 344 346 1 ; N1 - H1 + 350 353 1 ; O - H + 350 354 1 ; O - H1 + 350 355 1 ; O - H2 + 350 356 1 ; O - H3 + 351 355 1 ; N - H2 + 351 356 1 ; N - H3 + 352 353 1 ; N1 - H + 352 354 1 ; N1 - H1 + 358 361 1 ; O - H + 358 362 1 ; O - H1 + 358 363 1 ; O - H2 + 358 364 1 ; O - H3 + 359 363 1 ; N - H2 + 359 364 1 ; N - H3 + 360 361 1 ; N1 - H + 360 362 1 ; N1 - H1 + 366 369 1 ; O - H + 366 370 1 ; O - H1 + 366 371 1 ; O - H2 + 366 372 1 ; O - H3 + 367 371 1 ; N - H2 + 367 372 1 ; N - H3 + 368 369 1 ; N1 - H + 368 370 1 ; N1 - H1 + 374 377 1 ; O - H + 374 378 1 ; O - H1 + 374 379 1 ; O - H2 + 374 380 1 ; O - H3 + 375 379 1 ; N - H2 + 375 380 1 ; N - H3 + 376 377 1 ; N1 - H + 376 378 1 ; N1 - H1 + 382 385 1 ; O - H + 382 386 1 ; O - H1 + 382 387 1 ; O - H2 + 382 388 1 ; O - H3 + 383 387 1 ; N - H2 + 383 388 1 ; N - H3 + 384 385 1 ; N1 - H + 384 386 1 ; N1 - H1 + 390 393 1 ; O - H + 390 394 1 ; O - H1 + 390 395 1 ; O - H2 + 390 396 1 ; O - H3 + 391 395 1 ; N - H2 + 391 396 1 ; N - H3 + 392 393 1 ; N1 - H + 392 394 1 ; N1 - H1 + 398 401 1 ; O - H + 398 402 1 ; O - H1 + 398 403 1 ; O - H2 + 398 404 1 ; O - H3 + 399 403 1 ; N - H2 + 399 404 1 ; N - H3 + 400 401 1 ; N1 - H + 400 402 1 ; N1 - H1 + +[ angles ] +; ai aj ak funct theta cth + 2 1 3 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 5 4 6 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 8 7 9 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 11 10 12 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 14 13 15 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 17 16 18 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 20 19 21 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 23 22 24 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 26 25 27 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 29 28 30 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 32 31 33 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 35 34 36 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 38 37 39 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 41 40 42 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 44 43 45 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 47 46 48 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 50 49 51 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 53 52 54 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 56 55 57 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 59 58 60 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 62 61 63 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 65 64 66 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 68 67 69 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 71 70 72 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 74 73 75 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 77 76 78 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 80 79 81 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 83 82 84 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 86 85 87 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 89 88 90 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 92 91 93 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 95 94 96 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 98 97 99 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 101 100 102 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 104 103 105 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 107 106 108 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 110 109 111 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 113 112 114 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 116 115 117 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 119 118 120 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 122 121 123 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 125 124 126 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 128 127 129 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 131 130 132 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 134 133 135 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 137 136 138 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 140 139 141 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 143 142 144 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 146 145 147 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 149 148 150 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 152 151 153 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 155 154 156 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 158 157 159 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 161 160 162 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 164 163 165 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 167 166 168 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 170 169 171 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 173 172 174 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 176 175 177 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 179 178 180 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 182 181 183 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 185 184 186 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 188 187 189 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 191 190 192 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 194 193 195 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 197 196 198 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 200 199 201 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 203 202 204 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 206 205 207 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 209 208 210 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 212 211 213 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 215 214 216 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 218 217 219 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 221 220 222 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 224 223 225 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 227 226 228 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 230 229 231 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 233 232 234 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 236 235 237 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 239 238 240 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 242 241 243 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 245 244 246 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 248 247 249 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 251 250 252 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 254 253 255 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 257 256 258 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 260 259 261 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 263 262 264 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 266 265 267 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 269 268 270 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 272 271 273 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 275 274 276 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 278 277 279 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 281 280 282 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 284 283 285 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 287 286 288 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 290 289 291 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 293 292 294 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 296 295 297 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 299 298 300 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 301 303 305 1 1.1790e+02 3.9832e+02 ; C - N - H + 301 303 306 1 1.1790e+02 3.9832e+02 ; C - N - H1 + 301 304 307 1 1.1790e+02 3.9832e+02 ; C - N1 - H2 + 301 304 308 1 1.1790e+02 3.9832e+02 ; C - N1 - H3 + 302 301 303 1 1.1746e+02 6.2843e+02 ; O - C - N + 302 301 304 1 1.1746e+02 6.2843e+02 ; O - C - N1 + 303 301 304 1 1.1323e+02 6.0166e+02 ; N - C - N1 + 305 303 306 1 1.1795e+02 3.3137e+02 ; H - N - H1 + 307 304 308 1 1.1795e+02 3.3137e+02 ; H2 - N1 - H3 + 309 311 313 1 1.1790e+02 3.9832e+02 ; C - N - H + 309 311 314 1 1.1790e+02 3.9832e+02 ; C - N - H1 + 309 312 315 1 1.1790e+02 3.9832e+02 ; C - N1 - H2 + 309 312 316 1 1.1790e+02 3.9832e+02 ; C - N1 - H3 + 310 309 311 1 1.1746e+02 6.2843e+02 ; O - C - N + 310 309 312 1 1.1746e+02 6.2843e+02 ; O - C - N1 + 311 309 312 1 1.1323e+02 6.0166e+02 ; N - C - N1 + 313 311 314 1 1.1795e+02 3.3137e+02 ; H - N - H1 + 315 312 316 1 1.1795e+02 3.3137e+02 ; H2 - N1 - H3 + 317 319 321 1 1.1790e+02 3.9832e+02 ; C - N - H + 317 319 322 1 1.1790e+02 3.9832e+02 ; C - N - H1 + 317 320 323 1 1.1790e+02 3.9832e+02 ; C - N1 - H2 + 317 320 324 1 1.1790e+02 3.9832e+02 ; C - N1 - H3 + 318 317 319 1 1.1746e+02 6.2843e+02 ; O - C - N + 318 317 320 1 1.1746e+02 6.2843e+02 ; O - C - N1 + 319 317 320 1 1.1323e+02 6.0166e+02 ; N - C - N1 + 321 319 322 1 1.1795e+02 3.3137e+02 ; H - N - H1 + 323 320 324 1 1.1795e+02 3.3137e+02 ; H2 - N1 - H3 + 325 327 329 1 1.1790e+02 3.9832e+02 ; C - N - H + 325 327 330 1 1.1790e+02 3.9832e+02 ; C - N - H1 + 325 328 331 1 1.1790e+02 3.9832e+02 ; C - N1 - H2 + 325 328 332 1 1.1790e+02 3.9832e+02 ; C - N1 - H3 + 326 325 327 1 1.1746e+02 6.2843e+02 ; O - C - N + 326 325 328 1 1.1746e+02 6.2843e+02 ; O - C - N1 + 327 325 328 1 1.1323e+02 6.0166e+02 ; N - C - N1 + 329 327 330 1 1.1795e+02 3.3137e+02 ; H - N - H1 + 331 328 332 1 1.1795e+02 3.3137e+02 ; H2 - N1 - H3 + 333 335 337 1 1.1790e+02 3.9832e+02 ; C - N - H + 333 335 338 1 1.1790e+02 3.9832e+02 ; C - N - H1 + 333 336 339 1 1.1790e+02 3.9832e+02 ; C - N1 - H2 + 333 336 340 1 1.1790e+02 3.9832e+02 ; C - N1 - H3 + 334 333 335 1 1.1746e+02 6.2843e+02 ; O - C - N + 334 333 336 1 1.1746e+02 6.2843e+02 ; O - C - N1 + 335 333 336 1 1.1323e+02 6.0166e+02 ; N - C - N1 + 337 335 338 1 1.1795e+02 3.3137e+02 ; H - N - H1 + 339 336 340 1 1.1795e+02 3.3137e+02 ; H2 - N1 - H3 + 341 343 345 1 1.1790e+02 3.9832e+02 ; C - N - H + 341 343 346 1 1.1790e+02 3.9832e+02 ; C - N - H1 + 341 344 347 1 1.1790e+02 3.9832e+02 ; C - N1 - H2 + 341 344 348 1 1.1790e+02 3.9832e+02 ; C - N1 - H3 + 342 341 343 1 1.1746e+02 6.2843e+02 ; O - C - N + 342 341 344 1 1.1746e+02 6.2843e+02 ; O - C - N1 + 343 341 344 1 1.1323e+02 6.0166e+02 ; N - C - N1 + 345 343 346 1 1.1795e+02 3.3137e+02 ; H - N - H1 + 347 344 348 1 1.1795e+02 3.3137e+02 ; H2 - N1 - H3 + 349 351 353 1 1.1790e+02 3.9832e+02 ; C - N - H + 349 351 354 1 1.1790e+02 3.9832e+02 ; C - N - H1 + 349 352 355 1 1.1790e+02 3.9832e+02 ; C - N1 - H2 + 349 352 356 1 1.1790e+02 3.9832e+02 ; C - N1 - H3 + 350 349 351 1 1.1746e+02 6.2843e+02 ; O - C - N + 350 349 352 1 1.1746e+02 6.2843e+02 ; O - C - N1 + 351 349 352 1 1.1323e+02 6.0166e+02 ; N - C - N1 + 353 351 354 1 1.1795e+02 3.3137e+02 ; H - N - H1 + 355 352 356 1 1.1795e+02 3.3137e+02 ; H2 - N1 - H3 + 357 359 361 1 1.1790e+02 3.9832e+02 ; C - N - H + 357 359 362 1 1.1790e+02 3.9832e+02 ; C - N - H1 + 357 360 363 1 1.1790e+02 3.9832e+02 ; C - N1 - H2 + 357 360 364 1 1.1790e+02 3.9832e+02 ; C - N1 - H3 + 358 357 359 1 1.1746e+02 6.2843e+02 ; O - C - N + 358 357 360 1 1.1746e+02 6.2843e+02 ; O - C - N1 + 359 357 360 1 1.1323e+02 6.0166e+02 ; N - C - N1 + 361 359 362 1 1.1795e+02 3.3137e+02 ; H - N - H1 + 363 360 364 1 1.1795e+02 3.3137e+02 ; H2 - N1 - H3 + 365 367 369 1 1.1790e+02 3.9832e+02 ; C - N - H + 365 367 370 1 1.1790e+02 3.9832e+02 ; C - N - H1 + 365 368 371 1 1.1790e+02 3.9832e+02 ; C - N1 - H2 + 365 368 372 1 1.1790e+02 3.9832e+02 ; C - N1 - H3 + 366 365 367 1 1.1746e+02 6.2843e+02 ; O - C - N + 366 365 368 1 1.1746e+02 6.2843e+02 ; O - C - N1 + 367 365 368 1 1.1323e+02 6.0166e+02 ; N - C - N1 + 369 367 370 1 1.1795e+02 3.3137e+02 ; H - N - H1 + 371 368 372 1 1.1795e+02 3.3137e+02 ; H2 - N1 - H3 + 373 375 377 1 1.1790e+02 3.9832e+02 ; C - N - H + 373 375 378 1 1.1790e+02 3.9832e+02 ; C - N - H1 + 373 376 379 1 1.1790e+02 3.9832e+02 ; C - N1 - H2 + 373 376 380 1 1.1790e+02 3.9832e+02 ; C - N1 - H3 + 374 373 375 1 1.1746e+02 6.2843e+02 ; O - C - N + 374 373 376 1 1.1746e+02 6.2843e+02 ; O - C - N1 + 375 373 376 1 1.1323e+02 6.0166e+02 ; N - C - N1 + 377 375 378 1 1.1795e+02 3.3137e+02 ; H - N - H1 + 379 376 380 1 1.1795e+02 3.3137e+02 ; H2 - N1 - H3 + 381 383 385 1 1.1790e+02 3.9832e+02 ; C - N - H + 381 383 386 1 1.1790e+02 3.9832e+02 ; C - N - H1 + 381 384 387 1 1.1790e+02 3.9832e+02 ; C - N1 - H2 + 381 384 388 1 1.1790e+02 3.9832e+02 ; C - N1 - H3 + 382 381 383 1 1.1746e+02 6.2843e+02 ; O - C - N + 382 381 384 1 1.1746e+02 6.2843e+02 ; O - C - N1 + 383 381 384 1 1.1323e+02 6.0166e+02 ; N - C - N1 + 385 383 386 1 1.1795e+02 3.3137e+02 ; H - N - H1 + 387 384 388 1 1.1795e+02 3.3137e+02 ; H2 - N1 - H3 + 389 391 393 1 1.1790e+02 3.9832e+02 ; C - N - H + 389 391 394 1 1.1790e+02 3.9832e+02 ; C - N - H1 + 389 392 395 1 1.1790e+02 3.9832e+02 ; C - N1 - H2 + 389 392 396 1 1.1790e+02 3.9832e+02 ; C - N1 - H3 + 390 389 391 1 1.1746e+02 6.2843e+02 ; O - C - N + 390 389 392 1 1.1746e+02 6.2843e+02 ; O - C - N1 + 391 389 392 1 1.1323e+02 6.0166e+02 ; N - C - N1 + 393 391 394 1 1.1795e+02 3.3137e+02 ; H - N - H1 + 395 392 396 1 1.1795e+02 3.3137e+02 ; H2 - N1 - H3 + 397 399 401 1 1.1790e+02 3.9832e+02 ; C - N - H + 397 399 402 1 1.1790e+02 3.9832e+02 ; C - N - H1 + 397 400 403 1 1.1790e+02 3.9832e+02 ; C - N1 - H2 + 397 400 404 1 1.1790e+02 3.9832e+02 ; C - N1 - H3 + 398 397 399 1 1.1746e+02 6.2843e+02 ; O - C - N + 398 397 400 1 1.1746e+02 6.2843e+02 ; O - C - N1 + 399 397 400 1 1.1323e+02 6.0166e+02 ; N - C - N1 + 401 399 402 1 1.1795e+02 3.3137e+02 ; H - N - H1 + 403 400 404 1 1.1795e+02 3.3137e+02 ; H2 - N1 - H3 + +[ dihedrals ] ; propers +; for gromacs 4.5 or higher, using funct 9 +; i j k l func phase kd pn + 302 301 303 305 9 180.00 2.71960 2 ; O- C- N- H + 302 301 303 306 9 180.00 2.71960 2 ; O- C- N- H1 + 302 301 304 307 9 180.00 2.71960 2 ; O- C- N1- H2 + 302 301 304 308 9 180.00 2.71960 2 ; O- C- N1- H3 + 303 301 304 307 9 180.00 2.71960 2 ; N- C- N1- H2 + 303 301 304 308 9 180.00 2.71960 2 ; N- C- N1- H3 + 304 301 303 305 9 180.00 2.71960 2 ; N1- C- N- H + 304 301 303 306 9 180.00 2.71960 2 ; N1- C- N- H1 + 310 309 311 313 9 180.00 2.71960 2 ; O- C- N- H + 310 309 311 314 9 180.00 2.71960 2 ; O- C- N- H1 + 310 309 312 315 9 180.00 2.71960 2 ; O- C- N1- H2 + 310 309 312 316 9 180.00 2.71960 2 ; O- C- N1- H3 + 311 309 312 315 9 180.00 2.71960 2 ; N- C- N1- H2 + 311 309 312 316 9 180.00 2.71960 2 ; N- C- N1- H3 + 312 309 311 313 9 180.00 2.71960 2 ; N1- C- N- H + 312 309 311 314 9 180.00 2.71960 2 ; N1- C- N- H1 + 318 317 319 321 9 180.00 2.71960 2 ; O- C- N- H + 318 317 319 322 9 180.00 2.71960 2 ; O- C- N- H1 + 318 317 320 323 9 180.00 2.71960 2 ; O- C- N1- H2 + 318 317 320 324 9 180.00 2.71960 2 ; O- C- N1- H3 + 319 317 320 323 9 180.00 2.71960 2 ; N- C- N1- H2 + 319 317 320 324 9 180.00 2.71960 2 ; N- C- N1- H3 + 320 317 319 321 9 180.00 2.71960 2 ; N1- C- N- H + 320 317 319 322 9 180.00 2.71960 2 ; N1- C- N- H1 + 326 325 327 329 9 180.00 2.71960 2 ; O- C- N- H + 326 325 327 330 9 180.00 2.71960 2 ; O- C- N- H1 + 326 325 328 331 9 180.00 2.71960 2 ; O- C- N1- H2 + 326 325 328 332 9 180.00 2.71960 2 ; O- C- N1- H3 + 327 325 328 331 9 180.00 2.71960 2 ; N- C- N1- H2 + 327 325 328 332 9 180.00 2.71960 2 ; N- C- N1- H3 + 328 325 327 329 9 180.00 2.71960 2 ; N1- C- N- H + 328 325 327 330 9 180.00 2.71960 2 ; N1- C- N- H1 + 334 333 335 337 9 180.00 2.71960 2 ; O- C- N- H + 334 333 335 338 9 180.00 2.71960 2 ; O- C- N- H1 + 334 333 336 339 9 180.00 2.71960 2 ; O- C- N1- H2 + 334 333 336 340 9 180.00 2.71960 2 ; O- C- N1- H3 + 335 333 336 339 9 180.00 2.71960 2 ; N- C- N1- H2 + 335 333 336 340 9 180.00 2.71960 2 ; N- C- N1- H3 + 336 333 335 337 9 180.00 2.71960 2 ; N1- C- N- H + 336 333 335 338 9 180.00 2.71960 2 ; N1- C- N- H1 + 342 341 343 345 9 180.00 2.71960 2 ; O- C- N- H + 342 341 343 346 9 180.00 2.71960 2 ; O- C- N- H1 + 342 341 344 347 9 180.00 2.71960 2 ; O- C- N1- H2 + 342 341 344 348 9 180.00 2.71960 2 ; O- C- N1- H3 + 343 341 344 347 9 180.00 2.71960 2 ; N- C- N1- H2 + 343 341 344 348 9 180.00 2.71960 2 ; N- C- N1- H3 + 344 341 343 345 9 180.00 2.71960 2 ; N1- C- N- H + 344 341 343 346 9 180.00 2.71960 2 ; N1- C- N- H1 + 350 349 351 353 9 180.00 2.71960 2 ; O- C- N- H + 350 349 351 354 9 180.00 2.71960 2 ; O- C- N- H1 + 350 349 352 355 9 180.00 2.71960 2 ; O- C- N1- H2 + 350 349 352 356 9 180.00 2.71960 2 ; O- C- N1- H3 + 351 349 352 355 9 180.00 2.71960 2 ; N- C- N1- H2 + 351 349 352 356 9 180.00 2.71960 2 ; N- C- N1- H3 + 352 349 351 353 9 180.00 2.71960 2 ; N1- C- N- H + 352 349 351 354 9 180.00 2.71960 2 ; N1- C- N- H1 + 358 357 359 361 9 180.00 2.71960 2 ; O- C- N- H + 358 357 359 362 9 180.00 2.71960 2 ; O- C- N- H1 + 358 357 360 363 9 180.00 2.71960 2 ; O- C- N1- H2 + 358 357 360 364 9 180.00 2.71960 2 ; O- C- N1- H3 + 359 357 360 363 9 180.00 2.71960 2 ; N- C- N1- H2 + 359 357 360 364 9 180.00 2.71960 2 ; N- C- N1- H3 + 360 357 359 361 9 180.00 2.71960 2 ; N1- C- N- H + 360 357 359 362 9 180.00 2.71960 2 ; N1- C- N- H1 + 366 365 367 369 9 180.00 2.71960 2 ; O- C- N- H + 366 365 367 370 9 180.00 2.71960 2 ; O- C- N- H1 + 366 365 368 371 9 180.00 2.71960 2 ; O- C- N1- H2 + 366 365 368 372 9 180.00 2.71960 2 ; O- C- N1- H3 + 367 365 368 371 9 180.00 2.71960 2 ; N- C- N1- H2 + 367 365 368 372 9 180.00 2.71960 2 ; N- C- N1- H3 + 368 365 367 369 9 180.00 2.71960 2 ; N1- C- N- H + 368 365 367 370 9 180.00 2.71960 2 ; N1- C- N- H1 + 374 373 375 377 9 180.00 2.71960 2 ; O- C- N- H + 374 373 375 378 9 180.00 2.71960 2 ; O- C- N- H1 + 374 373 376 379 9 180.00 2.71960 2 ; O- C- N1- H2 + 374 373 376 380 9 180.00 2.71960 2 ; O- C- N1- H3 + 375 373 376 379 9 180.00 2.71960 2 ; N- C- N1- H2 + 375 373 376 380 9 180.00 2.71960 2 ; N- C- N1- H3 + 376 373 375 377 9 180.00 2.71960 2 ; N1- C- N- H + 376 373 375 378 9 180.00 2.71960 2 ; N1- C- N- H1 + 382 381 383 385 9 180.00 2.71960 2 ; O- C- N- H + 382 381 383 386 9 180.00 2.71960 2 ; O- C- N- H1 + 382 381 384 387 9 180.00 2.71960 2 ; O- C- N1- H2 + 382 381 384 388 9 180.00 2.71960 2 ; O- C- N1- H3 + 383 381 384 387 9 180.00 2.71960 2 ; N- C- N1- H2 + 383 381 384 388 9 180.00 2.71960 2 ; N- C- N1- H3 + 384 381 383 385 9 180.00 2.71960 2 ; N1- C- N- H + 384 381 383 386 9 180.00 2.71960 2 ; N1- C- N- H1 + 390 389 391 393 9 180.00 2.71960 2 ; O- C- N- H + 390 389 391 394 9 180.00 2.71960 2 ; O- C- N- H1 + 390 389 392 395 9 180.00 2.71960 2 ; O- C- N1- H2 + 390 389 392 396 9 180.00 2.71960 2 ; O- C- N1- H3 + 391 389 392 395 9 180.00 2.71960 2 ; N- C- N1- H2 + 391 389 392 396 9 180.00 2.71960 2 ; N- C- N1- H3 + 392 389 391 393 9 180.00 2.71960 2 ; N1- C- N- H + 392 389 391 394 9 180.00 2.71960 2 ; N1- C- N- H1 + 398 397 399 401 9 180.00 2.71960 2 ; O- C- N- H + 398 397 399 402 9 180.00 2.71960 2 ; O- C- N- H1 + 398 397 400 403 9 180.00 2.71960 2 ; O- C- N1- H2 + 398 397 400 404 9 180.00 2.71960 2 ; O- C- N1- H3 + 399 397 400 403 9 180.00 2.71960 2 ; N- C- N1- H2 + 399 397 400 404 9 180.00 2.71960 2 ; N- C- N1- H3 + 400 397 399 401 9 180.00 2.71960 2 ; N1- C- N- H + 400 397 399 402 9 180.00 2.71960 2 ; N1- C- N- H1 + +[ dihedrals ] ; impropers +; treated as propers in GROMACS to use correct AMBER analytical function +; i j k l func phase kd pn + 301 305 303 306 4 180.00 4.60240 2 ; C- H- N- H1 + 301 307 304 308 4 180.00 4.60240 2 ; C- H2- N1- H3 + 303 304 301 302 4 180.00 4.60240 2 ; N- N1- C- O + 309 313 311 314 4 180.00 4.60240 2 ; C- H- N- H1 + 309 315 312 316 4 180.00 4.60240 2 ; C- H2- N1- H3 + 311 312 309 310 4 180.00 4.60240 2 ; N- N1- C- O + 317 321 319 322 4 180.00 4.60240 2 ; C- H- N- H1 + 317 323 320 324 4 180.00 4.60240 2 ; C- H2- N1- H3 + 319 320 317 318 4 180.00 4.60240 2 ; N- N1- C- O + 325 329 327 330 4 180.00 4.60240 2 ; C- H- N- H1 + 325 331 328 332 4 180.00 4.60240 2 ; C- H2- N1- H3 + 327 328 325 326 4 180.00 4.60240 2 ; N- N1- C- O + 333 337 335 338 4 180.00 4.60240 2 ; C- H- N- H1 + 333 339 336 340 4 180.00 4.60240 2 ; C- H2- N1- H3 + 335 336 333 334 4 180.00 4.60240 2 ; N- N1- C- O + 341 345 343 346 4 180.00 4.60240 2 ; C- H- N- H1 + 341 347 344 348 4 180.00 4.60240 2 ; C- H2- N1- H3 + 343 344 341 342 4 180.00 4.60240 2 ; N- N1- C- O + 349 353 351 354 4 180.00 4.60240 2 ; C- H- N- H1 + 349 355 352 356 4 180.00 4.60240 2 ; C- H2- N1- H3 + 351 352 349 350 4 180.00 4.60240 2 ; N- N1- C- O + 357 361 359 362 4 180.00 4.60240 2 ; C- H- N- H1 + 357 363 360 364 4 180.00 4.60240 2 ; C- H2- N1- H3 + 359 360 357 358 4 180.00 4.60240 2 ; N- N1- C- O + 365 369 367 370 4 180.00 4.60240 2 ; C- H- N- H1 + 365 371 368 372 4 180.00 4.60240 2 ; C- H2- N1- H3 + 367 368 365 366 4 180.00 4.60240 2 ; N- N1- C- O + 373 377 375 378 4 180.00 4.60240 2 ; C- H- N- H1 + 373 379 376 380 4 180.00 4.60240 2 ; C- H2- N1- H3 + 375 376 373 374 4 180.00 4.60240 2 ; N- N1- C- O + 381 385 383 386 4 180.00 4.60240 2 ; C- H- N- H1 + 381 387 384 388 4 180.00 4.60240 2 ; C- H2- N1- H3 + 383 384 381 382 4 180.00 4.60240 2 ; N- N1- C- O + 389 393 391 394 4 180.00 4.60240 2 ; C- H- N- H1 + 389 395 392 396 4 180.00 4.60240 2 ; C- H2- N1- H3 + 391 392 389 390 4 180.00 4.60240 2 ; N- N1- C- O + 397 401 399 402 4 180.00 4.60240 2 ; C- H- N- H1 + 397 403 400 404 4 180.00 4.60240 2 ; C- H2- N1- H3 + 399 400 397 398 4 180.00 4.60240 2 ; N- N1- C- O + +[ system ] + system + +[ molecules ] +; Compound nmols + system 1 diff --git a/examples/larutan/UreaAir/SistemLarutan/system_box.pdb b/examples/larutan/UreaAir/SistemLarutan/system_box.pdb new file mode 100644 index 0000000..d7b33d2 --- /dev/null +++ b/examples/larutan/UreaAir/SistemLarutan/system_box.pdb @@ -0,0 +1,410 @@ +TITLE Great Red Owns Many ACres of Sand +REMARK THIS IS A SIMULATION BOX +CRYST1 16.228 16.228 16.228 90.00 90.00 90.00 P 1 1 +MODEL 1 +ATOM 1 O SLV 1 7.068 -0.064 2.242 1.00 0.00 O +ATOM 2 H SLV 1 7.794 0.563 2.215 1.00 0.00 H +ATOM 3 H1 SLV 1 6.258 0.443 2.323 1.00 0.00 H +ATOM 4 O SLV 2 3.909 1.967 6.686 1.00 0.00 O +ATOM 5 H SLV 2 3.642 2.376 5.861 1.00 0.00 H +ATOM 6 H1 SLV 2 4.505 2.578 7.126 1.00 0.00 H +ATOM 7 O SLV 3 0.418 7.582 10.670 1.00 0.00 O +ATOM 8 H SLV 3 0.794 6.820 10.224 1.00 0.00 H +ATOM 9 H1 SLV 3 0.296 7.341 11.590 1.00 0.00 H +ATOM 10 O SLV 4 3.254 10.576 9.761 1.00 0.00 O +ATOM 11 H SLV 4 2.541 10.916 9.216 1.00 0.00 H +ATOM 12 H1 SLV 4 2.904 9.830 10.252 1.00 0.00 H +ATOM 13 O SLV 5 0.857 9.878 0.224 1.00 0.00 O +ATOM 14 H SLV 5 0.398 9.041 0.309 1.00 0.00 H +ATOM 15 H1 SLV 5 0.336 10.536 0.690 1.00 0.00 H +ATOM 16 O SLV 6 0.580 9.538 16.472 1.00 0.00 O +ATOM 17 H SLV 6 0.451 10.488 16.434 1.00 0.00 H +ATOM 18 H1 SLV 6 1.527 9.380 16.454 1.00 0.00 H +ATOM 19 O SLV 7 1.027 8.325 7.935 1.00 0.00 O +ATOM 20 H SLV 7 1.233 9.174 7.538 1.00 0.00 H +ATOM 21 H1 SLV 7 0.332 7.926 7.407 1.00 0.00 H +ATOM 22 O SLV 8 12.396 8.186 1.122 1.00 0.00 O +ATOM 23 H SLV 8 11.481 7.917 1.226 1.00 0.00 H +ATOM 24 H1 SLV 8 12.399 9.137 0.992 1.00 0.00 H +ATOM 25 O SLV 9 5.323 15.765 14.980 1.00 0.00 O +ATOM 26 H SLV 9 6.212 16.055 14.764 1.00 0.00 H +ATOM 27 H1 SLV 9 5.405 14.983 15.530 1.00 0.00 H +ATOM 28 O SLV 10 13.472 13.069 9.788 1.00 0.00 O +ATOM 29 H SLV 10 14.353 13.435 9.885 1.00 0.00 H +ATOM 30 H1 SLV 10 13.529 12.360 9.144 1.00 0.00 H +ATOM 31 O SLV 11 10.287 13.471 2.882 1.00 0.00 O +ATOM 32 H SLV 11 10.513 12.661 2.420 1.00 0.00 H +ATOM 33 H1 SLV 11 10.699 13.428 3.748 1.00 0.00 H +ATOM 34 O SLV 12 1.344 12.749 6.983 1.00 0.00 O +ATOM 35 H SLV 12 0.639 13.317 7.301 1.00 0.00 H +ATOM 36 H1 SLV 12 1.001 11.853 6.965 1.00 0.00 H +ATOM 37 O SLV 13 6.962 13.624 0.562 1.00 0.00 O +ATOM 38 H SLV 13 7.847 13.472 0.225 1.00 0.00 H +ATOM 39 H1 SLV 13 6.536 12.767 0.635 1.00 0.00 H +ATOM 40 O SLV 14 11.530 7.808 9.791 1.00 0.00 O +ATOM 41 H SLV 14 11.084 7.013 10.090 1.00 0.00 H +ATOM 42 H1 SLV 14 12.287 7.531 9.272 1.00 0.00 H +ATOM 43 O SLV 15 15.147 5.079 0.544 1.00 0.00 O +ATOM 44 H SLV 15 14.256 5.139 0.896 1.00 0.00 H +ATOM 45 H1 SLV 15 15.703 4.721 1.239 1.00 0.00 H +ATOM 46 O SLV 16 11.608 1.228 7.259 1.00 0.00 O +ATOM 47 H SLV 16 12.086 0.557 7.749 1.00 0.00 H +ATOM 48 H1 SLV 16 10.895 0.786 6.793 1.00 0.00 H +ATOM 49 O SLV 17 5.220 8.235 16.066 1.00 0.00 O +ATOM 50 H SLV 17 5.895 7.727 16.520 1.00 0.00 H +ATOM 51 H1 SLV 17 4.376 7.999 16.458 1.00 0.00 H +ATOM 52 O SLV 18 2.243 2.587 15.269 1.00 0.00 O +ATOM 53 H SLV 18 2.222 3.096 16.082 1.00 0.00 H +ATOM 54 H1 SLV 18 2.176 1.662 15.512 1.00 0.00 H +ATOM 55 O SLV 19 7.015 12.949 4.379 1.00 0.00 O +ATOM 56 H SLV 19 6.726 13.647 4.970 1.00 0.00 H +ATOM 57 H1 SLV 19 7.709 13.315 3.826 1.00 0.00 H +ATOM 58 O SLV 20 3.397 0.305 2.425 1.00 0.00 O +ATOM 59 H SLV 20 3.654 1.077 2.934 1.00 0.00 H +ATOM 60 H1 SLV 20 3.583 0.498 1.504 1.00 0.00 H +ATOM 61 O SLV 21 3.139 8.592 2.578 1.00 0.00 O +ATOM 62 H SLV 21 2.463 8.223 2.006 1.00 0.00 H +ATOM 63 H1 SLV 21 3.753 7.884 2.785 1.00 0.00 H +ATOM 64 O SLV 22 10.257 13.532 16.456 1.00 0.00 O +ATOM 65 H SLV 22 10.534 12.614 16.456 1.00 0.00 H +ATOM 66 H1 SLV 22 9.299 13.539 16.399 1.00 0.00 H +ATOM 67 O SLV 23 0.905 4.867 1.431 1.00 0.00 O +ATOM 68 H SLV 23 0.328 5.268 0.778 1.00 0.00 H +ATOM 69 H1 SLV 23 0.858 3.917 1.306 1.00 0.00 H +ATOM 70 O SLV 24 3.058 4.307 9.682 1.00 0.00 O +ATOM 71 H SLV 24 2.298 4.518 10.228 1.00 0.00 H +ATOM 72 H1 SLV 24 3.736 4.957 9.876 1.00 0.00 H +ATOM 73 O SLV 25 5.357 9.944 11.491 1.00 0.00 O +ATOM 74 H SLV 25 4.901 10.640 11.968 1.00 0.00 H +ATOM 75 H1 SLV 25 6.269 9.945 11.789 1.00 0.00 H +ATOM 76 O SLV 26 1.279 0.130 6.353 1.00 0.00 O +ATOM 77 H SLV 26 0.452 0.019 6.826 1.00 0.00 H +ATOM 78 H1 SLV 26 1.988 0.022 6.990 1.00 0.00 H +ATOM 79 O SLV 27 15.659 12.435 14.452 1.00 0.00 O +ATOM 80 H SLV 27 16.099 12.421 13.599 1.00 0.00 H +ATOM 81 H1 SLV 27 15.552 13.356 14.701 1.00 0.00 H +ATOM 82 O SLV 28 16.002 10.355 8.513 1.00 0.00 O +ATOM 83 H SLV 28 16.568 9.600 8.339 1.00 0.00 H +ATOM 84 H1 SLV 28 16.572 11.086 8.760 1.00 0.00 H +ATOM 85 O SLV 29 6.231 11.669 8.034 1.00 0.00 O +ATOM 86 H SLV 29 5.655 12.417 7.862 1.00 0.00 H +ATOM 87 H1 SLV 29 6.369 11.629 8.983 1.00 0.00 H +ATOM 88 O SLV 30 5.348 10.323 0.211 1.00 0.00 O +ATOM 89 H SLV 30 6.208 9.945 0.405 1.00 0.00 H +ATOM 90 H1 SLV 30 4.692 9.769 0.639 1.00 0.00 H +ATOM 91 O SLV 31 12.091 0.818 13.106 1.00 0.00 O +ATOM 92 H SLV 31 12.306 0.154 12.448 1.00 0.00 H +ATOM 93 H1 SLV 31 11.285 1.252 12.820 1.00 0.00 H +ATOM 94 O SLV 32 6.334 13.735 13.206 1.00 0.00 O +ATOM 95 H SLV 32 7.067 13.623 13.814 1.00 0.00 H +ATOM 96 H1 SLV 32 5.660 13.099 13.453 1.00 0.00 H +ATOM 97 O SLV 33 4.095 5.063 15.383 1.00 0.00 O +ATOM 98 H SLV 33 4.813 5.634 15.104 1.00 0.00 H +ATOM 99 H1 SLV 33 3.883 5.296 16.290 1.00 0.00 H +ATOM 100 O SLV 34 14.483 2.344 9.291 1.00 0.00 O +ATOM 101 H SLV 34 15.266 2.885 9.412 1.00 0.00 H +ATOM 102 H1 SLV 34 14.781 1.446 9.128 1.00 0.00 H +ATOM 103 O SLV 35 16.443 0.117 3.194 1.00 0.00 O +ATOM 104 H SLV 35 15.612 0.089 3.671 1.00 0.00 H +ATOM 105 H1 SLV 35 16.568 1.021 2.894 1.00 0.00 H +ATOM 106 O SLV 36 0.908 15.340 15.468 1.00 0.00 O +ATOM 107 H SLV 36 0.526 15.906 14.794 1.00 0.00 H +ATOM 108 H1 SLV 36 0.437 15.514 16.286 1.00 0.00 H +ATOM 109 O SLV 37 13.345 3.991 16.388 1.00 0.00 O +ATOM 110 H SLV 37 13.699 3.397 15.723 1.00 0.00 H +ATOM 111 H1 SLV 37 13.951 4.731 16.459 1.00 0.00 H +ATOM 112 O SLV 38 13.176 11.737 16.405 1.00 0.00 O +ATOM 113 H SLV 38 14.034 11.309 16.378 1.00 0.00 H +ATOM 114 H1 SLV 38 13.182 12.427 15.738 1.00 0.00 H +ATOM 115 O SLV 39 10.454 11.252 8.762 1.00 0.00 O +ATOM 116 H SLV 39 9.574 10.969 9.019 1.00 0.00 H +ATOM 117 H1 SLV 39 10.986 10.461 8.652 1.00 0.00 H +ATOM 118 O SLV 40 3.768 13.979 1.163 1.00 0.00 O +ATOM 119 H SLV 40 3.497 13.951 2.082 1.00 0.00 H +ATOM 120 H1 SLV 40 3.015 13.700 0.637 1.00 0.00 H +ATOM 121 O SLV 41 6.719 0.104 7.711 1.00 0.00 O +ATOM 122 H SLV 41 7.058 0.994 7.604 1.00 0.00 H +ATOM 123 H1 SLV 41 5.796 0.118 7.450 1.00 0.00 H +ATOM 124 O SLV 42 1.077 9.818 13.778 1.00 0.00 O +ATOM 125 H SLV 42 0.714 8.931 13.794 1.00 0.00 H +ATOM 126 H1 SLV 42 0.339 10.425 13.689 1.00 0.00 H +ATOM 127 O SLV 43 10.850 16.167 3.941 1.00 0.00 O +ATOM 128 H SLV 43 9.899 16.249 3.843 1.00 0.00 H +ATOM 129 H1 SLV 43 11.021 15.925 4.853 1.00 0.00 H +ATOM 130 O SLV 44 2.018 0.576 12.789 1.00 0.00 O +ATOM 131 H SLV 44 1.240 0.020 12.707 1.00 0.00 H +ATOM 132 H1 SLV 44 1.716 1.486 12.805 1.00 0.00 H +ATOM 133 O SLV 45 1.108 12.378 11.051 1.00 0.00 O +ATOM 134 H SLV 45 0.849 12.831 10.247 1.00 0.00 H +ATOM 135 H1 SLV 45 0.333 11.918 11.380 1.00 0.00 H +ATOM 136 O SLV 46 11.357 14.973 8.711 1.00 0.00 O +ATOM 137 H SLV 46 10.796 14.198 8.645 1.00 0.00 H +ATOM 138 H1 SLV 46 11.015 15.624 8.094 1.00 0.00 H +ATOM 139 O SLV 47 0.985 1.297 3.540 1.00 0.00 O +ATOM 140 H SLV 47 0.573 0.482 3.245 1.00 0.00 H +ATOM 141 H1 SLV 47 0.332 1.994 3.447 1.00 0.00 H +ATOM 142 O SLV 48 8.687 16.252 0.572 1.00 0.00 O +ATOM 143 H SLV 48 8.675 15.805 1.421 1.00 0.00 H +ATOM 144 H1 SLV 48 7.793 16.223 0.224 1.00 0.00 H +ATOM 145 O SLV 49 5.406 1.075 14.566 1.00 0.00 O +ATOM 146 H SLV 49 5.152 0.217 14.220 1.00 0.00 H +ATOM 147 H1 SLV 49 4.684 1.679 14.383 1.00 0.00 H +ATOM 148 O SLV 50 9.023 0.537 15.079 1.00 0.00 O +ATOM 149 H SLV 50 8.598 0.018 15.764 1.00 0.00 H +ATOM 150 H1 SLV 50 9.762 0.020 14.749 1.00 0.00 H +ATOM 151 O SLV 51 12.005 5.622 14.627 1.00 0.00 O +ATOM 152 H SLV 51 12.815 6.034 14.321 1.00 0.00 H +ATOM 153 H1 SLV 51 11.666 6.161 15.345 1.00 0.00 H +ATOM 154 O SLV 52 6.902 5.989 3.905 1.00 0.00 O +ATOM 155 H SLV 52 6.981 6.871 3.536 1.00 0.00 H +ATOM 156 H1 SLV 52 7.710 5.811 4.390 1.00 0.00 H +ATOM 157 O SLV 53 5.007 6.605 0.224 1.00 0.00 O +ATOM 158 H SLV 53 5.720 7.241 0.308 1.00 0.00 H +ATOM 159 H1 SLV 53 4.187 7.102 0.185 1.00 0.00 H +ATOM 160 O SLV 54 11.613 14.493 0.684 1.00 0.00 O +ATOM 161 H SLV 54 11.463 15.294 1.190 1.00 0.00 H +ATOM 162 H1 SLV 54 10.796 14.290 0.223 1.00 0.00 H +ATOM 163 O SLV 55 13.270 7.137 11.810 1.00 0.00 O +ATOM 164 H SLV 55 13.064 7.990 12.198 1.00 0.00 H +ATOM 165 H1 SLV 55 14.164 6.913 12.075 1.00 0.00 H +ATOM 166 O SLV 56 9.528 11.297 0.226 1.00 0.00 O +ATOM 167 H SLV 56 8.874 10.596 0.230 1.00 0.00 H +ATOM 168 H1 SLV 56 10.390 10.882 0.298 1.00 0.00 H +ATOM 169 O SLV 57 15.620 16.250 1.127 1.00 0.00 O +ATOM 170 H SLV 57 14.802 16.156 1.619 1.00 0.00 H +ATOM 171 H1 SLV 57 16.340 16.089 1.741 1.00 0.00 H +ATOM 172 O SLV 58 2.093 11.091 3.047 1.00 0.00 O +ATOM 173 H SLV 58 2.521 11.245 2.202 1.00 0.00 H +ATOM 174 H1 SLV 58 1.314 11.651 3.077 1.00 0.00 H +ATOM 175 O SLV 59 15.337 14.541 3.780 1.00 0.00 O +ATOM 176 H SLV 59 14.732 15.166 4.184 1.00 0.00 H +ATOM 177 H1 SLV 59 15.706 14.007 4.487 1.00 0.00 H +ATOM 178 O SLV 60 4.448 10.534 14.678 1.00 0.00 O +ATOM 179 H SLV 60 3.614 10.077 14.805 1.00 0.00 H +ATOM 180 H1 SLV 60 4.710 10.888 15.530 1.00 0.00 H +ATOM 181 O SLV 61 2.719 16.010 8.483 1.00 0.00 O +ATOM 182 H SLV 61 2.258 15.210 8.741 1.00 0.00 H +ATOM 183 H1 SLV 61 3.560 16.014 8.945 1.00 0.00 H +ATOM 184 O SLV 62 3.334 15.152 5.292 1.00 0.00 O +ATOM 185 H SLV 62 3.287 16.057 4.979 1.00 0.00 H +ATOM 186 H1 SLV 62 4.264 14.931 5.383 1.00 0.00 H +ATOM 187 O SLV 63 9.511 0.233 10.110 1.00 0.00 O +ATOM 188 H SLV 63 9.245 1.155 10.110 1.00 0.00 H +ATOM 189 H1 SLV 63 10.413 0.198 10.434 1.00 0.00 H +ATOM 190 O SLV 64 6.748 2.867 16.467 1.00 0.00 O +ATOM 191 H SLV 64 6.233 3.403 15.861 1.00 0.00 H +ATOM 192 H1 SLV 64 7.670 3.098 16.337 1.00 0.00 H +ATOM 193 O SLV 65 13.675 10.708 13.649 1.00 0.00 O +ATOM 194 H SLV 65 12.772 10.392 13.720 1.00 0.00 H +ATOM 195 H1 SLV 65 13.970 10.525 12.755 1.00 0.00 H +ATOM 196 O SLV 66 1.369 6.538 15.884 1.00 0.00 O +ATOM 197 H SLV 66 1.234 5.623 15.630 1.00 0.00 H +ATOM 198 H1 SLV 66 0.632 6.788 16.446 1.00 0.00 H +ATOM 199 O SLV 67 13.693 1.293 5.272 1.00 0.00 O +ATOM 200 H SLV 67 14.188 1.167 6.084 1.00 0.00 H +ATOM 201 H1 SLV 67 13.211 0.481 5.104 1.00 0.00 H +ATOM 202 O SLV 68 3.643 7.437 12.413 1.00 0.00 O +ATOM 203 H SLV 68 3.174 8.151 12.850 1.00 0.00 H +ATOM 204 H1 SLV 68 3.009 6.982 11.855 1.00 0.00 H +ATOM 205 O SLV 69 12.979 11.835 3.314 1.00 0.00 O +ATOM 206 H SLV 69 13.204 11.161 2.669 1.00 0.00 H +ATOM 207 H1 SLV 69 13.494 12.616 3.100 1.00 0.00 H +ATOM 208 O SLV 70 9.464 4.296 11.838 1.00 0.00 O +ATOM 209 H SLV 70 8.729 3.925 11.346 1.00 0.00 H +ATOM 210 H1 SLV 70 10.093 3.586 11.987 1.00 0.00 H +ATOM 211 O SLV 71 5.411 5.332 12.045 1.00 0.00 O +ATOM 212 H SLV 71 6.108 5.432 12.696 1.00 0.00 H +ATOM 213 H1 SLV 71 4.678 4.891 12.479 1.00 0.00 H +ATOM 214 O SLV 72 6.564 15.729 3.182 1.00 0.00 O +ATOM 215 H SLV 72 5.810 16.251 2.898 1.00 0.00 H +ATOM 216 H1 SLV 72 7.041 16.250 3.832 1.00 0.00 H +ATOM 217 O SLV 73 13.586 3.785 11.659 1.00 0.00 O +ATOM 218 H SLV 73 13.016 4.411 12.110 1.00 0.00 H +ATOM 219 H1 SLV 73 13.154 2.929 11.697 1.00 0.00 H +ATOM 220 O SLV 74 4.198 13.068 10.883 1.00 0.00 O +ATOM 221 H SLV 74 3.563 13.274 10.194 1.00 0.00 H +ATOM 222 H1 SLV 74 4.863 13.759 10.871 1.00 0.00 H +ATOM 223 O SLV 75 14.855 4.568 7.099 1.00 0.00 O +ATOM 224 H SLV 75 14.202 4.129 6.552 1.00 0.00 H +ATOM 225 H1 SLV 75 14.388 4.961 7.839 1.00 0.00 H +ATOM 226 O SLV 76 11.141 4.095 2.631 1.00 0.00 O +ATOM 227 H SLV 76 11.277 3.188 2.349 1.00 0.00 H +ATOM 228 H1 SLV 76 10.269 4.140 3.030 1.00 0.00 H +ATOM 229 O SLV 77 9.442 16.253 12.072 1.00 0.00 O +ATOM 230 H SLV 77 8.568 15.916 12.278 1.00 0.00 H +ATOM 231 H1 SLV 77 9.702 15.874 11.230 1.00 0.00 H +ATOM 232 O SLV 78 4.869 9.283 7.951 1.00 0.00 O +ATOM 233 H SLV 78 5.701 8.898 7.670 1.00 0.00 H +ATOM 234 H1 SLV 78 4.228 8.570 7.999 1.00 0.00 H +ATOM 235 O SLV 79 16.573 2.161 12.194 1.00 0.00 O +ATOM 236 H SLV 79 15.677 2.227 12.531 1.00 0.00 H +ATOM 237 H1 SLV 79 16.552 1.556 11.449 1.00 0.00 H +ATOM 238 O SLV 80 11.947 12.199 5.867 1.00 0.00 O +ATOM 239 H SLV 80 11.291 11.559 6.149 1.00 0.00 H +ATOM 240 H1 SLV 80 12.619 12.237 6.551 1.00 0.00 H +ATOM 241 O SLV 81 7.029 4.418 7.660 1.00 0.00 O +ATOM 242 H SLV 81 6.572 3.933 8.350 1.00 0.00 H +ATOM 243 H1 SLV 81 7.115 3.829 6.908 1.00 0.00 H +ATOM 244 O SLV 82 5.076 6.104 6.709 1.00 0.00 O +ATOM 245 H SLV 82 5.032 5.408 6.049 1.00 0.00 H +ATOM 246 H1 SLV 82 4.426 5.897 7.384 1.00 0.00 H +ATOM 247 O SLV 83 13.908 3.001 3.123 1.00 0.00 O +ATOM 248 H SLV 83 13.811 2.164 2.665 1.00 0.00 H +ATOM 249 H1 SLV 83 14.843 3.120 3.303 1.00 0.00 H +ATOM 250 O SLV 84 15.805 13.655 7.560 1.00 0.00 O +ATOM 251 H SLV 84 14.954 13.571 7.126 1.00 0.00 H +ATOM 252 H1 SLV 84 16.449 13.204 7.010 1.00 0.00 H +ATOM 253 O SLV 85 2.705 13.170 14.868 1.00 0.00 O +ATOM 254 H SLV 85 2.164 12.408 14.650 1.00 0.00 H +ATOM 255 H1 SLV 85 3.022 13.046 15.765 1.00 0.00 H +ATOM 256 O SLV 86 13.627 16.144 7.058 1.00 0.00 O +ATOM 257 H SLV 86 13.691 16.251 8.009 1.00 0.00 H +ATOM 258 H1 SLV 86 14.511 16.252 6.700 1.00 0.00 H +ATOM 259 O SLV 87 2.085 14.713 12.305 1.00 0.00 O +ATOM 260 H SLV 87 2.503 15.196 13.020 1.00 0.00 H +ATOM 261 H1 SLV 87 2.145 15.260 11.519 1.00 0.00 H +ATOM 262 O SLV 88 15.060 15.517 12.121 1.00 0.00 O +ATOM 263 H SLV 88 14.191 15.862 11.908 1.00 0.00 H +ATOM 264 H1 SLV 88 14.955 14.582 12.311 1.00 0.00 H +ATOM 265 O SLV 89 4.363 3.891 2.974 1.00 0.00 O +ATOM 266 H SLV 89 5.169 3.371 2.978 1.00 0.00 H +ATOM 267 H1 SLV 89 4.613 4.801 2.801 1.00 0.00 H +ATOM 268 O SLV 90 5.850 16.240 12.018 1.00 0.00 O +ATOM 269 H SLV 90 4.901 16.231 12.158 1.00 0.00 H +ATOM 270 H1 SLV 90 5.998 16.256 11.070 1.00 0.00 H +ATOM 271 O SLV 91 9.564 7.255 12.369 1.00 0.00 O +ATOM 272 H SLV 91 8.702 6.854 12.493 1.00 0.00 H +ATOM 273 H1 SLV 91 10.163 6.841 12.994 1.00 0.00 H +ATOM 274 O SLV 92 11.734 5.444 4.957 1.00 0.00 O +ATOM 275 H SLV 92 12.537 5.649 4.474 1.00 0.00 H +ATOM 276 H1 SLV 92 11.814 4.541 5.269 1.00 0.00 H +ATOM 277 O SLV 93 0.331 3.520 6.950 1.00 0.00 O +ATOM 278 H SLV 93 0.606 3.883 7.794 1.00 0.00 H +ATOM 279 H1 SLV 93 0.963 2.837 6.715 1.00 0.00 H +ATOM 280 O SLV 94 14.602 8.497 15.866 1.00 0.00 O +ATOM 281 H SLV 94 14.935 7.632 16.112 1.00 0.00 H +ATOM 282 H1 SLV 94 14.084 8.385 15.066 1.00 0.00 H +ATOM 283 O SLV 95 11.134 2.425 15.915 1.00 0.00 O +ATOM 284 H SLV 95 10.918 2.801 15.060 1.00 0.00 H +ATOM 285 H1 SLV 95 10.353 2.504 16.466 1.00 0.00 H +ATOM 286 O SLV 96 14.826 13.769 0.245 1.00 0.00 O +ATOM 287 H SLV 96 15.628 13.244 0.225 1.00 0.00 H +ATOM 288 H1 SLV 96 14.086 13.158 0.225 1.00 0.00 H +ATOM 289 O SLV 97 2.454 1.425 9.310 1.00 0.00 O +ATOM 290 H SLV 97 1.536 1.656 9.155 1.00 0.00 H +ATOM 291 H1 SLV 97 2.651 1.641 10.224 1.00 0.00 H +ATOM 292 O SLV 98 16.535 9.552 12.567 1.00 0.00 O +ATOM 293 H SLV 98 16.567 9.203 13.460 1.00 0.00 H +ATOM 294 H1 SLV 98 16.072 8.908 12.027 1.00 0.00 H +ATOM 295 O SLV 99 4.056 3.806 0.244 1.00 0.00 O +ATOM 296 H SLV 99 3.675 2.927 0.217 1.00 0.00 H +ATOM 297 H1 SLV 99 3.329 4.432 0.208 1.00 0.00 H +ATOM 298 O SLV 100 8.323 5.126 14.599 1.00 0.00 O +ATOM 299 H SLV 100 9.250 4.971 14.791 1.00 0.00 H +ATOM 300 H1 SLV 100 7.966 5.643 15.325 1.00 0.00 H +ATOM 301 C URA 101 9.843 11.420 11.716 1.00 0.00 C +ATOM 302 O URA 101 8.865 10.802 12.069 1.00 0.00 O +ATOM 303 N URA 101 9.834 12.771 11.527 1.00 0.00 N +ATOM 304 N1 URA 101 11.048 10.825 11.476 1.00 0.00 N +ATOM 305 H URA 101 8.974 13.261 11.690 1.00 0.00 H +ATOM 306 H1 URA 101 10.641 13.290 11.236 1.00 0.00 H +ATOM 307 H2 URA 101 11.112 9.831 11.600 1.00 0.00 H +ATOM 308 H3 URA 101 11.862 11.332 11.184 1.00 0.00 H +ATOM 309 C URA 102 8.147 1.896 4.589 1.00 0.00 C +ATOM 310 O URA 102 8.163 3.099 4.460 1.00 0.00 O +ATOM 311 N URA 102 9.267 1.126 4.472 1.00 0.00 N +ATOM 312 N1 URA 102 7.008 1.197 4.866 1.00 0.00 N +ATOM 313 H URA 102 10.134 1.589 4.270 1.00 0.00 H +ATOM 314 H1 URA 102 9.261 0.130 4.579 1.00 0.00 H +ATOM 315 H2 URA 102 6.153 1.714 4.963 1.00 0.00 H +ATOM 316 H3 URA 102 6.989 0.201 4.975 1.00 0.00 H +ATOM 317 C URA 103 8.172 9.239 14.748 1.00 0.00 C +ATOM 318 O URA 103 7.382 8.430 14.318 1.00 0.00 O +ATOM 319 N URA 103 9.337 8.880 15.361 1.00 0.00 N +ATOM 320 N1 URA 103 7.971 10.586 14.661 1.00 0.00 N +ATOM 321 H URA 103 9.536 7.901 15.452 1.00 0.00 H +ATOM 322 H1 URA 103 9.995 9.545 15.719 1.00 0.00 H +ATOM 323 H2 URA 103 7.130 10.907 14.219 1.00 0.00 H +ATOM 324 H3 URA 103 8.622 11.261 15.015 1.00 0.00 H +ATOM 325 C URA 104 16.103 9.651 2.082 1.00 0.00 C +ATOM 326 O URA 104 16.298 10.753 2.542 1.00 0.00 O +ATOM 327 N URA 104 15.688 9.449 0.798 1.00 0.00 N +ATOM 328 N1 URA 104 16.280 8.507 2.805 1.00 0.00 N +ATOM 329 H URA 104 15.542 10.256 0.221 1.00 0.00 H +ATOM 330 H1 URA 104 15.525 8.539 0.411 1.00 0.00 H +ATOM 331 H2 URA 104 16.585 8.596 3.756 1.00 0.00 H +ATOM 332 H3 URA 104 16.120 7.591 2.430 1.00 0.00 H +ATOM 333 C URA 105 7.752 4.246 0.864 1.00 0.00 C +ATOM 334 O URA 105 6.943 5.007 1.345 1.00 0.00 O +ATOM 335 N URA 105 9.045 4.604 0.614 1.00 0.00 N +ATOM 336 N1 URA 105 7.448 2.959 0.529 1.00 0.00 N +ATOM 337 H URA 105 9.323 5.540 0.843 1.00 0.00 H +ATOM 338 H1 URA 105 9.720 3.979 0.217 1.00 0.00 H +ATOM 339 H2 URA 105 6.510 2.642 0.691 1.00 0.00 H +ATOM 340 H3 URA 105 8.114 2.324 0.131 1.00 0.00 H +ATOM 341 C URA 106 8.041 7.875 9.349 1.00 0.00 C +ATOM 342 O URA 106 8.747 8.558 10.055 1.00 0.00 O +ATOM 343 N URA 106 8.322 7.633 8.036 1.00 0.00 N +ATOM 344 N1 URA 106 6.897 7.283 9.800 1.00 0.00 N +ATOM 345 H URA 106 9.152 8.043 7.652 1.00 0.00 H +ATOM 346 H1 URA 106 7.741 7.068 7.446 1.00 0.00 H +ATOM 347 H2 URA 106 6.641 7.429 10.759 1.00 0.00 H +ATOM 348 H3 URA 106 6.307 6.717 9.221 1.00 0.00 H +ATOM 349 C URA 107 9.732 9.422 4.408 1.00 0.00 C +ATOM 350 O URA 107 10.316 10.341 3.882 1.00 0.00 O +ATOM 351 N URA 107 8.444 9.519 4.847 1.00 0.00 N +ATOM 352 N1 URA 107 10.307 8.201 4.611 1.00 0.00 N +ATOM 353 H URA 107 7.972 10.395 4.723 1.00 0.00 H +ATOM 354 H1 URA 107 7.955 8.761 5.283 1.00 0.00 H +ATOM 355 H2 URA 107 11.255 8.073 4.307 1.00 0.00 H +ATOM 356 H3 URA 107 9.829 7.435 5.046 1.00 0.00 H +ATOM 357 C URA 108 8.157 15.056 7.147 1.00 0.00 C +ATOM 358 O URA 108 8.314 15.998 6.404 1.00 0.00 O +ATOM 359 N URA 108 7.426 15.136 8.296 1.00 0.00 N +ATOM 360 N1 URA 108 8.696 13.826 6.905 1.00 0.00 N +ATOM 361 H URA 108 7.005 16.018 8.523 1.00 0.00 H +ATOM 362 H1 URA 108 7.292 14.359 8.915 1.00 0.00 H +ATOM 363 H2 URA 108 9.245 13.711 6.073 1.00 0.00 H +ATOM 364 H3 URA 108 8.570 13.042 7.516 1.00 0.00 H +ATOM 365 C URA 109 14.376 8.101 5.876 1.00 0.00 C +ATOM 366 O URA 109 14.981 7.143 5.452 1.00 0.00 O +ATOM 367 N URA 109 13.789 9.023 5.060 1.00 0.00 N +ATOM 368 N1 URA 109 14.224 8.348 7.209 1.00 0.00 N +ATOM 369 H URA 109 13.869 8.890 4.069 1.00 0.00 H +ATOM 370 H1 URA 109 13.286 9.819 5.405 1.00 0.00 H +ATOM 371 H2 URA 109 14.637 7.701 7.856 1.00 0.00 H +ATOM 372 H3 URA 109 13.724 9.140 7.567 1.00 0.00 H +ATOM 373 C URA 110 6.611 0.984 10.997 1.00 0.00 C +ATOM 374 O URA 110 6.799 -0.077 10.447 1.00 0.00 O +ATOM 375 N URA 110 5.796 1.949 10.481 1.00 0.00 N +ATOM 376 N1 URA 110 7.196 1.315 12.185 1.00 0.00 N +ATOM 377 H URA 110 5.339 1.758 9.609 1.00 0.00 H +ATOM 378 H1 URA 110 5.635 2.829 10.932 1.00 0.00 H +ATOM 379 H2 URA 110 7.807 0.642 12.610 1.00 0.00 H +ATOM 380 H3 URA 110 7.044 2.192 12.645 1.00 0.00 H +ATOM 381 C URA 111 10.338 3.735 8.177 1.00 0.00 C +ATOM 382 O URA 111 9.520 2.867 7.977 1.00 0.00 O +ATOM 383 N URA 111 11.367 3.590 9.061 1.00 0.00 N +ATOM 384 N1 URA 111 10.310 4.939 7.536 1.00 0.00 N +ATOM 385 H URA 111 11.437 2.723 9.560 1.00 0.00 H +ATOM 386 H1 URA 111 12.049 4.305 9.231 1.00 0.00 H +ATOM 387 H2 URA 111 9.574 5.100 6.874 1.00 0.00 H +ATOM 388 H3 URA 111 10.985 5.662 7.698 1.00 0.00 H +ATOM 389 C URA 112 1.751 5.910 5.176 1.00 0.00 C +ATOM 390 O URA 112 2.312 5.065 5.835 1.00 0.00 O +ATOM 391 N URA 112 0.781 5.611 4.264 1.00 0.00 N +ATOM 392 N1 URA 112 2.033 7.240 5.284 1.00 0.00 N +ATOM 393 H URA 112 0.533 4.646 4.144 1.00 0.00 H +ATOM 394 H1 URA 112 0.311 6.305 3.715 1.00 0.00 H +ATOM 395 H2 URA 112 2.739 7.518 5.941 1.00 0.00 H +ATOM 396 H3 URA 112 1.571 7.945 4.741 1.00 0.00 H +ATOM 397 C URA 113 4.713 10.412 4.522 1.00 0.00 C +ATOM 398 O URA 113 4.580 9.430 5.216 1.00 0.00 O +ATOM 399 N URA 113 4.132 11.610 4.819 1.00 0.00 N +ATOM 400 N1 URA 113 5.457 10.413 3.378 1.00 0.00 N +ATOM 401 H URA 113 3.574 11.666 5.651 1.00 0.00 H +ATOM 402 H1 URA 113 4.239 12.427 4.249 1.00 0.00 H +ATOM 403 H2 URA 113 5.908 9.558 3.111 1.00 0.00 H +ATOM 404 H3 URA 113 5.571 11.224 2.799 1.00 0.00 H +TER +ENDMDL diff --git a/examples/larutan/UreaAir/SistemLarutan/system_init.pdb b/examples/larutan/UreaAir/SistemLarutan/system_init.pdb new file mode 100644 index 0000000..3dd3e32 --- /dev/null +++ b/examples/larutan/UreaAir/SistemLarutan/system_init.pdb @@ -0,0 +1,410 @@ +HEADER +TITLE Built with Packmol +REMARK Packmol generated pdb file +REMARK Home-Page: http://www.ime.unicamp.br/~martinez/packmol +REMARK +ATOM 1 O SLV A 1 -1.384 -8.199 -6.097 1.00 0.00 +ATOM 2 H SLV A 1 -0.658 -7.572 -6.124 1.00 0.00 +ATOM 3 H1 SLV A 1 -2.194 -7.692 -6.016 1.00 0.00 +ATOM 4 O SLV A 2 -4.543 -6.168 -1.653 1.00 0.00 +ATOM 5 H SLV A 2 -4.810 -5.759 -2.478 1.00 0.00 +ATOM 6 H1 SLV A 2 -3.947 -5.557 -1.213 1.00 0.00 +ATOM 7 O SLV A 3 -8.034 -0.553 2.331 1.00 0.00 +ATOM 8 H SLV A 3 -7.658 -1.315 1.885 1.00 0.00 +ATOM 9 H1 SLV A 3 -8.156 -0.794 3.251 1.00 0.00 +ATOM 10 O SLV A 4 -5.198 2.441 1.422 1.00 0.00 +ATOM 11 H SLV A 4 -5.911 2.781 0.877 1.00 0.00 +ATOM 12 H1 SLV A 4 -5.548 1.695 1.913 1.00 0.00 +ATOM 13 O SLV A 5 -7.595 1.743 -8.115 1.00 0.00 +ATOM 14 H SLV A 5 -8.054 0.906 -8.030 1.00 0.00 +ATOM 15 H1 SLV A 5 -8.116 2.401 -7.649 1.00 0.00 +ATOM 16 O SLV A 6 -7.872 1.403 8.133 1.00 0.00 +ATOM 17 H SLV A 6 -8.001 2.353 8.095 1.00 0.00 +ATOM 18 H1 SLV A 6 -6.925 1.245 8.115 1.00 0.00 +ATOM 19 O SLV A 7 -7.425 0.190 -0.404 1.00 0.00 +ATOM 20 H SLV A 7 -7.219 1.039 -0.801 1.00 0.00 +ATOM 21 H1 SLV A 7 -8.120 -0.209 -0.932 1.00 0.00 +ATOM 22 O SLV A 8 3.944 0.051 -7.217 1.00 0.00 +ATOM 23 H SLV A 8 3.029 -0.218 -7.113 1.00 0.00 +ATOM 24 H1 SLV A 8 3.947 1.002 -7.347 1.00 0.00 +ATOM 25 O SLV A 9 -3.129 7.630 6.641 1.00 0.00 +ATOM 26 H SLV A 9 -2.240 7.920 6.425 1.00 0.00 +ATOM 27 H1 SLV A 9 -3.047 6.848 7.191 1.00 0.00 +ATOM 28 O SLV A 10 5.020 4.934 1.449 1.00 0.00 +ATOM 29 H SLV A 10 5.901 5.300 1.546 1.00 0.00 +ATOM 30 H1 SLV A 10 5.077 4.225 0.805 1.00 0.00 +ATOM 31 O SLV A 11 1.835 5.336 -5.457 1.00 0.00 +ATOM 32 H SLV A 11 2.061 4.526 -5.919 1.00 0.00 +ATOM 33 H1 SLV A 11 2.247 5.293 -4.591 1.00 0.00 +ATOM 34 O SLV A 12 -7.108 4.614 -1.356 1.00 0.00 +ATOM 35 H SLV A 12 -7.813 5.182 -1.038 1.00 0.00 +ATOM 36 H1 SLV A 12 -7.451 3.718 -1.374 1.00 0.00 +ATOM 37 O SLV A 13 -1.490 5.489 -7.777 1.00 0.00 +ATOM 38 H SLV A 13 -0.605 5.337 -8.114 1.00 0.00 +ATOM 39 H1 SLV A 13 -1.916 4.632 -7.704 1.00 0.00 +ATOM 40 O SLV A 14 3.078 -0.327 1.452 1.00 0.00 +ATOM 41 H SLV A 14 2.632 -1.122 1.751 1.00 0.00 +ATOM 42 H1 SLV A 14 3.835 -0.604 0.933 1.00 0.00 +ATOM 43 O SLV A 15 6.695 -3.056 -7.795 1.00 0.00 +ATOM 44 H SLV A 15 5.804 -2.996 -7.443 1.00 0.00 +ATOM 45 H1 SLV A 15 7.251 -3.414 -7.100 1.00 0.00 +ATOM 46 O SLV A 16 3.156 -6.907 -1.080 1.00 0.00 +ATOM 47 H SLV A 16 3.634 -7.578 -0.590 1.00 0.00 +ATOM 48 H1 SLV A 16 2.443 -7.349 -1.546 1.00 0.00 +ATOM 49 O SLV A 17 -3.232 0.100 7.727 1.00 0.00 +ATOM 50 H SLV A 17 -2.557 -0.408 8.181 1.00 0.00 +ATOM 51 H1 SLV A 17 -4.076 -0.136 8.119 1.00 0.00 +ATOM 52 O SLV A 18 -6.209 -5.548 6.930 1.00 0.00 +ATOM 53 H SLV A 18 -6.230 -5.039 7.743 1.00 0.00 +ATOM 54 H1 SLV A 18 -6.276 -6.473 7.173 1.00 0.00 +ATOM 55 O SLV A 19 -1.437 4.814 -3.960 1.00 0.00 +ATOM 56 H SLV A 19 -1.726 5.512 -3.369 1.00 0.00 +ATOM 57 H1 SLV A 19 -0.743 5.180 -4.513 1.00 0.00 +ATOM 58 O SLV A 20 -5.055 -7.830 -5.914 1.00 0.00 +ATOM 59 H SLV A 20 -4.798 -7.058 -5.405 1.00 0.00 +ATOM 60 H1 SLV A 20 -4.869 -7.637 -6.835 1.00 0.00 +ATOM 61 O SLV A 21 -5.313 0.457 -5.761 1.00 0.00 +ATOM 62 H SLV A 21 -5.989 0.088 -6.333 1.00 0.00 +ATOM 63 H1 SLV A 21 -4.699 -0.251 -5.554 1.00 0.00 +ATOM 64 O SLV A 22 1.805 5.397 8.117 1.00 0.00 +ATOM 65 H SLV A 22 2.082 4.479 8.117 1.00 0.00 +ATOM 66 H1 SLV A 22 0.847 5.404 8.060 1.00 0.00 +ATOM 67 O SLV A 23 -7.547 -3.268 -6.908 1.00 0.00 +ATOM 68 H SLV A 23 -8.124 -2.867 -7.561 1.00 0.00 +ATOM 69 H1 SLV A 23 -7.594 -4.218 -7.033 1.00 0.00 +ATOM 70 O SLV A 24 -5.394 -3.828 1.343 1.00 0.00 +ATOM 71 H SLV A 24 -6.154 -3.617 1.889 1.00 0.00 +ATOM 72 H1 SLV A 24 -4.716 -3.178 1.537 1.00 0.00 +ATOM 73 O SLV A 25 -3.095 1.809 3.152 1.00 0.00 +ATOM 74 H SLV A 25 -3.551 2.505 3.629 1.00 0.00 +ATOM 75 H1 SLV A 25 -2.183 1.810 3.450 1.00 0.00 +ATOM 76 O SLV A 26 -7.173 -8.005 -1.986 1.00 0.00 +ATOM 77 H SLV A 26 -8.000 -8.116 -1.513 1.00 0.00 +ATOM 78 H1 SLV A 26 -6.464 -8.113 -1.349 1.00 0.00 +ATOM 79 O SLV A 27 7.207 4.300 6.113 1.00 0.00 +ATOM 80 H SLV A 27 7.647 4.286 5.260 1.00 0.00 +ATOM 81 H1 SLV A 27 7.100 5.221 6.362 1.00 0.00 +ATOM 82 O SLV A 28 7.550 2.220 0.174 1.00 0.00 +ATOM 83 H SLV A 28 8.116 1.465 -0.000 1.00 0.00 +ATOM 84 H1 SLV A 28 8.120 2.951 0.421 1.00 0.00 +ATOM 85 O SLV A 29 -2.221 3.534 -0.305 1.00 0.00 +ATOM 86 H SLV A 29 -2.797 4.282 -0.477 1.00 0.00 +ATOM 87 H1 SLV A 29 -2.083 3.494 0.644 1.00 0.00 +ATOM 88 O SLV A 30 -3.104 2.188 -8.128 1.00 0.00 +ATOM 89 H SLV A 30 -2.244 1.810 -7.934 1.00 0.00 +ATOM 90 H1 SLV A 30 -3.760 1.634 -7.700 1.00 0.00 +ATOM 91 O SLV A 31 3.639 -7.317 4.767 1.00 0.00 +ATOM 92 H SLV A 31 3.854 -7.981 4.109 1.00 0.00 +ATOM 93 H1 SLV A 31 2.833 -6.883 4.481 1.00 0.00 +ATOM 94 O SLV A 32 -2.118 5.600 4.867 1.00 0.00 +ATOM 95 H SLV A 32 -1.385 5.488 5.475 1.00 0.00 +ATOM 96 H1 SLV A 32 -2.792 4.964 5.114 1.00 0.00 +ATOM 97 O SLV A 33 -4.357 -3.072 7.044 1.00 0.00 +ATOM 98 H SLV A 33 -3.639 -2.501 6.765 1.00 0.00 +ATOM 99 H1 SLV A 33 -4.569 -2.839 7.951 1.00 0.00 +ATOM 100 O SLV A 34 6.031 -5.791 0.952 1.00 0.00 +ATOM 101 H SLV A 34 6.814 -5.250 1.073 1.00 0.00 +ATOM 102 H1 SLV A 34 6.329 -6.689 0.789 1.00 0.00 +ATOM 103 O SLV A 35 7.991 -8.018 -5.145 1.00 0.00 +ATOM 104 H SLV A 35 7.160 -8.046 -4.668 1.00 0.00 +ATOM 105 H1 SLV A 35 8.116 -7.114 -5.445 1.00 0.00 +ATOM 106 O SLV A 36 -7.544 7.205 7.129 1.00 0.00 +ATOM 107 H SLV A 36 -7.926 7.771 6.455 1.00 0.00 +ATOM 108 H1 SLV A 36 -8.015 7.379 7.947 1.00 0.00 +ATOM 109 O SLV A 37 4.893 -4.144 8.049 1.00 0.00 +ATOM 110 H SLV A 37 5.247 -4.738 7.384 1.00 0.00 +ATOM 111 H1 SLV A 37 5.499 -3.404 8.120 1.00 0.00 +ATOM 112 O SLV A 38 4.724 3.602 8.066 1.00 0.00 +ATOM 113 H SLV A 38 5.582 3.174 8.039 1.00 0.00 +ATOM 114 H1 SLV A 38 4.730 4.292 7.399 1.00 0.00 +ATOM 115 O SLV A 39 2.002 3.117 0.423 1.00 0.00 +ATOM 116 H SLV A 39 1.122 2.834 0.680 1.00 0.00 +ATOM 117 H1 SLV A 39 2.534 2.326 0.313 1.00 0.00 +ATOM 118 O SLV A 40 -4.684 5.844 -7.176 1.00 0.00 +ATOM 119 H SLV A 40 -4.955 5.816 -6.257 1.00 0.00 +ATOM 120 H1 SLV A 40 -5.437 5.565 -7.702 1.00 0.00 +ATOM 121 O SLV A 41 -1.733 -8.031 -0.628 1.00 0.00 +ATOM 122 H SLV A 41 -1.394 -7.141 -0.735 1.00 0.00 +ATOM 123 H1 SLV A 41 -2.656 -8.017 -0.889 1.00 0.00 +ATOM 124 O SLV A 42 -7.375 1.683 5.439 1.00 0.00 +ATOM 125 H SLV A 42 -7.738 0.796 5.455 1.00 0.00 +ATOM 126 H1 SLV A 42 -8.113 2.290 5.350 1.00 0.00 +ATOM 127 O SLV A 43 2.398 8.032 -4.398 1.00 0.00 +ATOM 128 H SLV A 43 1.447 8.114 -4.496 1.00 0.00 +ATOM 129 H1 SLV A 43 2.569 7.790 -3.486 1.00 0.00 +ATOM 130 O SLV A 44 -6.434 -7.559 4.450 1.00 0.00 +ATOM 131 H SLV A 44 -7.212 -8.115 4.368 1.00 0.00 +ATOM 132 H1 SLV A 44 -6.736 -6.649 4.466 1.00 0.00 +ATOM 133 O SLV A 45 -7.344 4.243 2.712 1.00 0.00 +ATOM 134 H SLV A 45 -7.603 4.696 1.908 1.00 0.00 +ATOM 135 H1 SLV A 45 -8.119 3.783 3.041 1.00 0.00 +ATOM 136 O SLV A 46 2.905 6.838 0.372 1.00 0.00 +ATOM 137 H SLV A 46 2.344 6.063 0.306 1.00 0.00 +ATOM 138 H1 SLV A 46 2.563 7.489 -0.245 1.00 0.00 +ATOM 139 O SLV A 47 -7.467 -6.838 -4.799 1.00 0.00 +ATOM 140 H SLV A 47 -7.879 -7.653 -5.094 1.00 0.00 +ATOM 141 H1 SLV A 47 -8.120 -6.141 -4.892 1.00 0.00 +ATOM 142 O SLV A 48 0.235 8.117 -7.767 1.00 0.00 +ATOM 143 H SLV A 48 0.223 7.670 -6.918 1.00 0.00 +ATOM 144 H1 SLV A 48 -0.659 8.088 -8.115 1.00 0.00 +ATOM 145 O SLV A 49 -3.046 -7.060 6.227 1.00 0.00 +ATOM 146 H SLV A 49 -3.300 -7.918 5.881 1.00 0.00 +ATOM 147 H1 SLV A 49 -3.768 -6.456 6.044 1.00 0.00 +ATOM 148 O SLV A 50 0.571 -7.598 6.740 1.00 0.00 +ATOM 149 H SLV A 50 0.146 -8.117 7.425 1.00 0.00 +ATOM 150 H1 SLV A 50 1.310 -8.115 6.410 1.00 0.00 +ATOM 151 O SLV A 51 3.553 -2.513 6.288 1.00 0.00 +ATOM 152 H SLV A 51 4.363 -2.101 5.982 1.00 0.00 +ATOM 153 H1 SLV A 51 3.214 -1.974 7.006 1.00 0.00 +ATOM 154 O SLV A 52 -1.550 -2.146 -4.434 1.00 0.00 +ATOM 155 H SLV A 52 -1.471 -1.264 -4.803 1.00 0.00 +ATOM 156 H1 SLV A 52 -0.742 -2.324 -3.949 1.00 0.00 +ATOM 157 O SLV A 53 -3.445 -1.530 -8.115 1.00 0.00 +ATOM 158 H SLV A 53 -2.732 -0.894 -8.031 1.00 0.00 +ATOM 159 H1 SLV A 53 -4.265 -1.033 -8.154 1.00 0.00 +ATOM 160 O SLV A 54 3.161 6.358 -7.655 1.00 0.00 +ATOM 161 H SLV A 54 3.011 7.159 -7.149 1.00 0.00 +ATOM 162 H1 SLV A 54 2.344 6.155 -8.116 1.00 0.00 +ATOM 163 O SLV A 55 4.818 -0.998 3.471 1.00 0.00 +ATOM 164 H SLV A 55 4.612 -0.145 3.859 1.00 0.00 +ATOM 165 H1 SLV A 55 5.712 -1.222 3.736 1.00 0.00 +ATOM 166 O SLV A 56 1.076 3.162 -8.113 1.00 0.00 +ATOM 167 H SLV A 56 0.422 2.461 -8.109 1.00 0.00 +ATOM 168 H1 SLV A 56 1.938 2.747 -8.041 1.00 0.00 +ATOM 169 O SLV A 57 7.168 8.115 -7.212 1.00 0.00 +ATOM 170 H SLV A 57 6.350 8.021 -6.720 1.00 0.00 +ATOM 171 H1 SLV A 57 7.888 7.954 -6.598 1.00 0.00 +ATOM 172 O SLV A 58 -6.359 2.956 -5.292 1.00 0.00 +ATOM 173 H SLV A 58 -5.931 3.110 -6.137 1.00 0.00 +ATOM 174 H1 SLV A 58 -7.138 3.516 -5.262 1.00 0.00 +ATOM 175 O SLV A 59 6.885 6.406 -4.559 1.00 0.00 +ATOM 176 H SLV A 59 6.280 7.031 -4.155 1.00 0.00 +ATOM 177 H1 SLV A 59 7.254 5.872 -3.852 1.00 0.00 +ATOM 178 O SLV A 60 -4.004 2.399 6.339 1.00 0.00 +ATOM 179 H SLV A 60 -4.838 1.942 6.466 1.00 0.00 +ATOM 180 H1 SLV A 60 -3.742 2.753 7.191 1.00 0.00 +ATOM 181 O SLV A 61 -5.733 7.875 0.144 1.00 0.00 +ATOM 182 H SLV A 61 -6.194 7.075 0.402 1.00 0.00 +ATOM 183 H1 SLV A 61 -4.892 7.879 0.606 1.00 0.00 +ATOM 184 O SLV A 62 -5.118 7.017 -3.047 1.00 0.00 +ATOM 185 H SLV A 62 -5.165 7.922 -3.360 1.00 0.00 +ATOM 186 H1 SLV A 62 -4.188 6.796 -2.956 1.00 0.00 +ATOM 187 O SLV A 63 1.059 -7.902 1.771 1.00 0.00 +ATOM 188 H SLV A 63 0.793 -6.980 1.771 1.00 0.00 +ATOM 189 H1 SLV A 63 1.961 -7.937 2.095 1.00 0.00 +ATOM 190 O SLV A 64 -1.704 -5.268 8.128 1.00 0.00 +ATOM 191 H SLV A 64 -2.219 -4.732 7.522 1.00 0.00 +ATOM 192 H1 SLV A 64 -0.782 -5.037 7.998 1.00 0.00 +ATOM 193 O SLV A 65 5.223 2.573 5.310 1.00 0.00 +ATOM 194 H SLV A 65 4.320 2.257 5.381 1.00 0.00 +ATOM 195 H1 SLV A 65 5.518 2.390 4.416 1.00 0.00 +ATOM 196 O SLV A 66 -7.083 -1.597 7.545 1.00 0.00 +ATOM 197 H SLV A 66 -7.218 -2.512 7.291 1.00 0.00 +ATOM 198 H1 SLV A 66 -7.820 -1.347 8.107 1.00 0.00 +ATOM 199 O SLV A 67 5.241 -6.842 -3.067 1.00 0.00 +ATOM 200 H SLV A 67 5.736 -6.968 -2.255 1.00 0.00 +ATOM 201 H1 SLV A 67 4.759 -7.654 -3.235 1.00 0.00 +ATOM 202 O SLV A 68 -4.809 -0.698 4.074 1.00 0.00 +ATOM 203 H SLV A 68 -5.278 0.016 4.511 1.00 0.00 +ATOM 204 H1 SLV A 68 -5.443 -1.153 3.516 1.00 0.00 +ATOM 205 O SLV A 69 4.527 3.700 -5.025 1.00 0.00 +ATOM 206 H SLV A 69 4.752 3.026 -5.670 1.00 0.00 +ATOM 207 H1 SLV A 69 5.042 4.481 -5.239 1.00 0.00 +ATOM 208 O SLV A 70 1.012 -3.839 3.499 1.00 0.00 +ATOM 209 H SLV A 70 0.277 -4.210 3.007 1.00 0.00 +ATOM 210 H1 SLV A 70 1.641 -4.549 3.648 1.00 0.00 +ATOM 211 O SLV A 71 -3.041 -2.803 3.706 1.00 0.00 +ATOM 212 H SLV A 71 -2.344 -2.703 4.357 1.00 0.00 +ATOM 213 H1 SLV A 71 -3.774 -3.244 4.140 1.00 0.00 +ATOM 214 O SLV A 72 -1.888 7.594 -5.157 1.00 0.00 +ATOM 215 H SLV A 72 -2.642 8.116 -5.441 1.00 0.00 +ATOM 216 H1 SLV A 72 -1.411 8.115 -4.507 1.00 0.00 +ATOM 217 O SLV A 73 5.134 -4.350 3.320 1.00 0.00 +ATOM 218 H SLV A 73 4.564 -3.724 3.771 1.00 0.00 +ATOM 219 H1 SLV A 73 4.702 -5.206 3.358 1.00 0.00 +ATOM 220 O SLV A 74 -4.254 4.933 2.544 1.00 0.00 +ATOM 221 H SLV A 74 -4.889 5.139 1.855 1.00 0.00 +ATOM 222 H1 SLV A 74 -3.589 5.624 2.532 1.00 0.00 +ATOM 223 O SLV A 75 6.403 -3.567 -1.240 1.00 0.00 +ATOM 224 H SLV A 75 5.750 -4.006 -1.787 1.00 0.00 +ATOM 225 H1 SLV A 75 5.936 -3.174 -0.500 1.00 0.00 +ATOM 226 O SLV A 76 2.689 -4.040 -5.708 1.00 0.00 +ATOM 227 H SLV A 76 2.825 -4.947 -5.990 1.00 0.00 +ATOM 228 H1 SLV A 76 1.817 -3.995 -5.309 1.00 0.00 +ATOM 229 O SLV A 77 0.990 8.118 3.733 1.00 0.00 +ATOM 230 H SLV A 77 0.116 7.781 3.939 1.00 0.00 +ATOM 231 H1 SLV A 77 1.250 7.739 2.891 1.00 0.00 +ATOM 232 O SLV A 78 -3.583 1.148 -0.388 1.00 0.00 +ATOM 233 H SLV A 78 -2.751 0.763 -0.669 1.00 0.00 +ATOM 234 H1 SLV A 78 -4.224 0.435 -0.340 1.00 0.00 +ATOM 235 O SLV A 79 8.121 -5.974 3.855 1.00 0.00 +ATOM 236 H SLV A 79 7.225 -5.908 4.192 1.00 0.00 +ATOM 237 H1 SLV A 79 8.100 -6.579 3.110 1.00 0.00 +ATOM 238 O SLV A 80 3.495 4.064 -2.472 1.00 0.00 +ATOM 239 H SLV A 80 2.839 3.424 -2.190 1.00 0.00 +ATOM 240 H1 SLV A 80 4.167 4.102 -1.788 1.00 0.00 +ATOM 241 O SLV A 81 -1.423 -3.717 -0.679 1.00 0.00 +ATOM 242 H SLV A 81 -1.880 -4.202 0.011 1.00 0.00 +ATOM 243 H1 SLV A 81 -1.337 -4.306 -1.431 1.00 0.00 +ATOM 244 O SLV A 82 -3.376 -2.031 -1.630 1.00 0.00 +ATOM 245 H SLV A 82 -3.420 -2.727 -2.290 1.00 0.00 +ATOM 246 H1 SLV A 82 -4.026 -2.238 -0.955 1.00 0.00 +ATOM 247 O SLV A 83 5.456 -5.134 -5.216 1.00 0.00 +ATOM 248 H SLV A 83 5.359 -5.971 -5.674 1.00 0.00 +ATOM 249 H1 SLV A 83 6.391 -5.015 -5.036 1.00 0.00 +ATOM 250 O SLV A 84 7.353 5.520 -0.779 1.00 0.00 +ATOM 251 H SLV A 84 6.502 5.436 -1.213 1.00 0.00 +ATOM 252 H1 SLV A 84 7.997 5.069 -1.329 1.00 0.00 +ATOM 253 O SLV A 85 -5.747 5.035 6.529 1.00 0.00 +ATOM 254 H SLV A 85 -6.288 4.273 6.311 1.00 0.00 +ATOM 255 H1 SLV A 85 -5.430 4.911 7.426 1.00 0.00 +ATOM 256 O SLV A 86 5.175 8.009 -1.281 1.00 0.00 +ATOM 257 H SLV A 86 5.239 8.116 -0.330 1.00 0.00 +ATOM 258 H1 SLV A 86 6.059 8.117 -1.639 1.00 0.00 +ATOM 259 O SLV A 87 -6.367 6.578 3.966 1.00 0.00 +ATOM 260 H SLV A 87 -5.949 7.061 4.681 1.00 0.00 +ATOM 261 H1 SLV A 87 -6.307 7.125 3.180 1.00 0.00 +ATOM 262 O SLV A 88 6.608 7.382 3.782 1.00 0.00 +ATOM 263 H SLV A 88 5.739 7.727 3.569 1.00 0.00 +ATOM 264 H1 SLV A 88 6.503 6.447 3.972 1.00 0.00 +ATOM 265 O SLV A 89 -4.089 -4.244 -5.365 1.00 0.00 +ATOM 266 H SLV A 89 -3.283 -4.764 -5.361 1.00 0.00 +ATOM 267 H1 SLV A 89 -3.839 -3.334 -5.538 1.00 0.00 +ATOM 268 O SLV A 90 -2.602 8.105 3.679 1.00 0.00 +ATOM 269 H SLV A 90 -3.551 8.096 3.819 1.00 0.00 +ATOM 270 H1 SLV A 90 -2.454 8.121 2.731 1.00 0.00 +ATOM 271 O SLV A 91 1.112 -0.880 4.030 1.00 0.00 +ATOM 272 H SLV A 91 0.250 -1.281 4.154 1.00 0.00 +ATOM 273 H1 SLV A 91 1.711 -1.294 4.655 1.00 0.00 +ATOM 274 O SLV A 92 3.282 -2.691 -3.382 1.00 0.00 +ATOM 275 H SLV A 92 4.085 -2.486 -3.865 1.00 0.00 +ATOM 276 H1 SLV A 92 3.362 -3.594 -3.070 1.00 0.00 +ATOM 277 O SLV A 93 -8.121 -4.615 -1.389 1.00 0.00 +ATOM 278 H SLV A 93 -7.846 -4.252 -0.545 1.00 0.00 +ATOM 279 H1 SLV A 93 -7.489 -5.298 -1.624 1.00 0.00 +ATOM 280 O SLV A 94 6.150 0.362 7.527 1.00 0.00 +ATOM 281 H SLV A 94 6.483 -0.503 7.773 1.00 0.00 +ATOM 282 H1 SLV A 94 5.632 0.250 6.727 1.00 0.00 +ATOM 283 O SLV A 95 2.682 -5.710 7.576 1.00 0.00 +ATOM 284 H SLV A 95 2.466 -5.334 6.721 1.00 0.00 +ATOM 285 H1 SLV A 95 1.901 -5.631 8.127 1.00 0.00 +ATOM 286 O SLV A 96 6.374 5.634 -8.094 1.00 0.00 +ATOM 287 H SLV A 96 7.176 5.109 -8.114 1.00 0.00 +ATOM 288 H1 SLV A 96 5.634 5.023 -8.114 1.00 0.00 +ATOM 289 O SLV A 97 -5.998 -6.710 0.971 1.00 0.00 +ATOM 290 H SLV A 97 -6.916 -6.479 0.816 1.00 0.00 +ATOM 291 H1 SLV A 97 -5.801 -6.494 1.885 1.00 0.00 +ATOM 292 O SLV A 98 8.083 1.417 4.228 1.00 0.00 +ATOM 293 H SLV A 98 8.115 1.068 5.121 1.00 0.00 +ATOM 294 H1 SLV A 98 7.620 0.773 3.688 1.00 0.00 +ATOM 295 O SLV A 99 -4.396 -4.329 -8.095 1.00 0.00 +ATOM 296 H SLV A 99 -4.777 -5.208 -8.122 1.00 0.00 +ATOM 297 H1 SLV A 99 -5.123 -3.703 -8.131 1.00 0.00 +ATOM 298 O SLV A 100 -0.129 -3.009 6.260 1.00 0.00 +ATOM 299 H SLV A 100 0.798 -3.164 6.452 1.00 0.00 +ATOM 300 H1 SLV A 100 -0.486 -2.492 6.986 1.00 0.00 +ATOM 301 C URA B 101 1.391 3.285 3.377 1.00 0.00 +ATOM 302 O URA B 101 0.413 2.667 3.730 1.00 0.00 +ATOM 303 N URA B 101 1.382 4.636 3.188 1.00 0.00 +ATOM 304 N1 URA B 101 2.596 2.690 3.137 1.00 0.00 +ATOM 305 H URA B 101 0.522 5.126 3.351 1.00 0.00 +ATOM 306 H1 URA B 101 2.189 5.155 2.897 1.00 0.00 +ATOM 307 H2 URA B 101 2.660 1.696 3.261 1.00 0.00 +ATOM 308 H3 URA B 101 3.410 3.197 2.845 1.00 0.00 +ATOM 309 C URA B 102 -0.305 -6.239 -3.750 1.00 0.00 +ATOM 310 O URA B 102 -0.289 -5.036 -3.879 1.00 0.00 +ATOM 311 N URA B 102 0.815 -7.009 -3.867 1.00 0.00 +ATOM 312 N1 URA B 102 -1.444 -6.938 -3.473 1.00 0.00 +ATOM 313 H URA B 102 1.682 -6.546 -4.069 1.00 0.00 +ATOM 314 H1 URA B 102 0.809 -8.005 -3.760 1.00 0.00 +ATOM 315 H2 URA B 102 -2.299 -6.421 -3.376 1.00 0.00 +ATOM 316 H3 URA B 102 -1.463 -7.934 -3.364 1.00 0.00 +ATOM 317 C URA B 103 -0.280 1.104 6.409 1.00 0.00 +ATOM 318 O URA B 103 -1.070 0.295 5.979 1.00 0.00 +ATOM 319 N URA B 103 0.885 0.745 7.022 1.00 0.00 +ATOM 320 N1 URA B 103 -0.481 2.451 6.322 1.00 0.00 +ATOM 321 H URA B 103 1.084 -0.234 7.113 1.00 0.00 +ATOM 322 H1 URA B 103 1.543 1.410 7.380 1.00 0.00 +ATOM 323 H2 URA B 103 -1.322 2.772 5.880 1.00 0.00 +ATOM 324 H3 URA B 103 0.170 3.126 6.676 1.00 0.00 +ATOM 325 C URA B 104 7.651 1.516 -6.257 1.00 0.00 +ATOM 326 O URA B 104 7.846 2.618 -5.797 1.00 0.00 +ATOM 327 N URA B 104 7.236 1.314 -7.541 1.00 0.00 +ATOM 328 N1 URA B 104 7.828 0.372 -5.534 1.00 0.00 +ATOM 329 H URA B 104 7.090 2.121 -8.118 1.00 0.00 +ATOM 330 H1 URA B 104 7.073 0.404 -7.928 1.00 0.00 +ATOM 331 H2 URA B 104 8.133 0.461 -4.583 1.00 0.00 +ATOM 332 H3 URA B 104 7.668 -0.544 -5.909 1.00 0.00 +ATOM 333 C URA B 105 -0.700 -3.889 -7.475 1.00 0.00 +ATOM 334 O URA B 105 -1.509 -3.128 -6.994 1.00 0.00 +ATOM 335 N URA B 105 0.593 -3.531 -7.725 1.00 0.00 +ATOM 336 N1 URA B 105 -1.004 -5.176 -7.810 1.00 0.00 +ATOM 337 H URA B 105 0.871 -2.595 -7.496 1.00 0.00 +ATOM 338 H1 URA B 105 1.268 -4.156 -8.122 1.00 0.00 +ATOM 339 H2 URA B 105 -1.942 -5.493 -7.648 1.00 0.00 +ATOM 340 H3 URA B 105 -0.338 -5.811 -8.208 1.00 0.00 +ATOM 341 C URA B 106 -0.411 -0.260 1.010 1.00 0.00 +ATOM 342 O URA B 106 0.295 0.423 1.716 1.00 0.00 +ATOM 343 N URA B 106 -0.130 -0.502 -0.303 1.00 0.00 +ATOM 344 N1 URA B 106 -1.555 -0.852 1.461 1.00 0.00 +ATOM 345 H URA B 106 0.700 -0.092 -0.687 1.00 0.00 +ATOM 346 H1 URA B 106 -0.711 -1.067 -0.893 1.00 0.00 +ATOM 347 H2 URA B 106 -1.811 -0.706 2.420 1.00 0.00 +ATOM 348 H3 URA B 106 -2.145 -1.418 0.882 1.00 0.00 +ATOM 349 C URA B 107 1.280 1.287 -3.931 1.00 0.00 +ATOM 350 O URA B 107 1.864 2.206 -4.457 1.00 0.00 +ATOM 351 N URA B 107 -0.008 1.384 -3.492 1.00 0.00 +ATOM 352 N1 URA B 107 1.855 0.066 -3.728 1.00 0.00 +ATOM 353 H URA B 107 -0.480 2.260 -3.616 1.00 0.00 +ATOM 354 H1 URA B 107 -0.497 0.626 -3.056 1.00 0.00 +ATOM 355 H2 URA B 107 2.803 -0.062 -4.032 1.00 0.00 +ATOM 356 H3 URA B 107 1.377 -0.700 -3.293 1.00 0.00 +ATOM 357 C URA B 108 -0.295 6.921 -1.192 1.00 0.00 +ATOM 358 O URA B 108 -0.138 7.863 -1.935 1.00 0.00 +ATOM 359 N URA B 108 -1.026 7.001 -0.043 1.00 0.00 +ATOM 360 N1 URA B 108 0.244 5.691 -1.434 1.00 0.00 +ATOM 361 H URA B 108 -1.447 7.883 0.184 1.00 0.00 +ATOM 362 H1 URA B 108 -1.160 6.224 0.576 1.00 0.00 +ATOM 363 H2 URA B 108 0.793 5.576 -2.266 1.00 0.00 +ATOM 364 H3 URA B 108 0.118 4.907 -0.823 1.00 0.00 +ATOM 365 C URA B 109 5.924 -0.034 -2.463 1.00 0.00 +ATOM 366 O URA B 109 6.529 -0.992 -2.887 1.00 0.00 +ATOM 367 N URA B 109 5.337 0.888 -3.279 1.00 0.00 +ATOM 368 N1 URA B 109 5.772 0.213 -1.130 1.00 0.00 +ATOM 369 H URA B 109 5.417 0.755 -4.270 1.00 0.00 +ATOM 370 H1 URA B 109 4.834 1.684 -2.934 1.00 0.00 +ATOM 371 H2 URA B 109 6.185 -0.434 -0.483 1.00 0.00 +ATOM 372 H3 URA B 109 5.272 1.005 -0.772 1.00 0.00 +ATOM 373 C URA B 110 -1.841 -7.151 2.658 1.00 0.00 +ATOM 374 O URA B 110 -1.653 -8.212 2.108 1.00 0.00 +ATOM 375 N URA B 110 -2.656 -6.186 2.142 1.00 0.00 +ATOM 376 N1 URA B 110 -1.256 -6.820 3.846 1.00 0.00 +ATOM 377 H URA B 110 -3.113 -6.377 1.270 1.00 0.00 +ATOM 378 H1 URA B 110 -2.817 -5.306 2.593 1.00 0.00 +ATOM 379 H2 URA B 110 -0.645 -7.493 4.271 1.00 0.00 +ATOM 380 H3 URA B 110 -1.408 -5.943 4.306 1.00 0.00 +ATOM 381 C URA B 111 1.886 -4.400 -0.162 1.00 0.00 +ATOM 382 O URA B 111 1.068 -5.268 -0.362 1.00 0.00 +ATOM 383 N URA B 111 2.915 -4.545 0.722 1.00 0.00 +ATOM 384 N1 URA B 111 1.858 -3.196 -0.803 1.00 0.00 +ATOM 385 H URA B 111 2.985 -5.412 1.221 1.00 0.00 +ATOM 386 H1 URA B 111 3.597 -3.830 0.892 1.00 0.00 +ATOM 387 H2 URA B 111 1.122 -3.035 -1.465 1.00 0.00 +ATOM 388 H3 URA B 111 2.533 -2.473 -0.641 1.00 0.00 +ATOM 389 C URA B 112 -6.701 -2.225 -3.163 1.00 0.00 +ATOM 390 O URA B 112 -6.140 -3.070 -2.504 1.00 0.00 +ATOM 391 N URA B 112 -7.671 -2.524 -4.075 1.00 0.00 +ATOM 392 N1 URA B 112 -6.419 -0.895 -3.055 1.00 0.00 +ATOM 393 H URA B 112 -7.919 -3.489 -4.195 1.00 0.00 +ATOM 394 H1 URA B 112 -8.141 -1.830 -4.624 1.00 0.00 +ATOM 395 H2 URA B 112 -5.713 -0.617 -2.398 1.00 0.00 +ATOM 396 H3 URA B 112 -6.881 -0.190 -3.598 1.00 0.00 +ATOM 397 C URA B 113 -3.739 2.277 -3.817 1.00 0.00 +ATOM 398 O URA B 113 -3.872 1.295 -3.123 1.00 0.00 +ATOM 399 N URA B 113 -4.320 3.475 -3.520 1.00 0.00 +ATOM 400 N1 URA B 113 -2.995 2.278 -4.961 1.00 0.00 +ATOM 401 H URA B 113 -4.878 3.531 -2.688 1.00 0.00 +ATOM 402 H1 URA B 113 -4.213 4.292 -4.090 1.00 0.00 +ATOM 403 H2 URA B 113 -2.544 1.423 -5.228 1.00 0.00 +ATOM 404 H3 URA B 113 -2.881 3.089 -5.540 1.00 0.00 +END diff --git a/examples/larutan/UreaAir/SistemLarutan/tleap.in b/examples/larutan/UreaAir/SistemLarutan/tleap.in new file mode 100644 index 0000000..076d0ee --- /dev/null +++ b/examples/larutan/UreaAir/SistemLarutan/tleap.in @@ -0,0 +1,11 @@ +source leaprc.gaff +loadamberparams /home/adit/miniconda3/dat/leap/parm/frcmod.ions1lm_iod +loadoff ../urea/URA.lib +loadamberparams ../urea/urea.frcmod +loadoff ../water/water.lib +loadamberparams ../water/water.frcmod +SYSTEM = loadpdb system_init.pdb +list +saveamberparm SYSTEM system.prmtop system.inpcrd +savepdb SYSTEM system.pdb +quit diff --git a/examples/larutan/UreaAir/run.sh b/examples/larutan/UreaAir/run.sh new file mode 100644 index 0000000..cd47513 --- /dev/null +++ b/examples/larutan/UreaAir/run.sh @@ -0,0 +1,8 @@ +#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export OMP_NUM_THREADS=1 +cd $PWD +$GROMACS_COMMAND -mt urea -mp water -ct 0 -ft 30.0 -fp 70.0 -buffer 0.0 -cat none -gen false -Nump 100 -prod nve -nprod 10000 -nequil 100000 -dt 1.0 -ctype bcc diff --git a/examples/larutan/UreaAir/slurm-2613.out b/examples/larutan/UreaAir/slurm-2613.out new file mode 100644 index 0000000..751e8bd --- /dev/null +++ b/examples/larutan/UreaAir/slurm-2613.out @@ -0,0 +1,792 @@ +1 molecule converted + +Welcome to antechamber 21.0: molecular input file processor. + +The atom type is set to gaff; the options available to the -at flag are + gaff, gaff2, amber, bcc, and sybyl. +Info: Determining atomic numbers from atomic symbols which are case sensitive. +Running: /home/adit/miniconda3/bin/bondtype -j part -i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac +/bin/bash: /home/adit/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash) + + +Running: /home/adit/miniconda3/bin/atomtype -i ANTECHAMBER_AC.AC0 -o ANTECHAMBER_AC.AC -p gaff +/bin/bash: /home/adit/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash) +Info: Total number of electrons: 32; net charge: 0 + +Running: /home/adit/miniconda3/bin/sqm -O -i sqm.in -o sqm.out + +Running: /home/adit/miniconda3/bin/am1bcc -i ANTECHAMBER_AM1BCC_PRE.AC -o ANTECHAMBER_AM1BCC.AC -f ac -p /home/adit/miniconda3/dat/antechamber/BCCPARM.DAT -s 2 -j 1 +/bin/bash: /home/adit/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash) + +Running: /home/adit/miniconda3/bin/atomtype -f ac -p bcc -o ANTECHAMBER_AM1BCC.AC -i ANTECHAMBER_AM1BCC_PRE.AC +/bin/bash: /home/adit/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash) + +-I: Adding /home/adit/miniconda3/dat/leap/prep to search path. +-I: Adding /home/adit/miniconda3/dat/leap/lib to search path. +-I: Adding /home/adit/miniconda3/dat/leap/parm to search path. +-I: Adding /home/adit/miniconda3/dat/leap/cmd to search path. +-f: Source tleap.in. + +Welcome to LEaP! +(no leaprc in search path) +Sourcing: ./tleap.in +----- Source: /home/adit/miniconda3/dat/leap/cmd/leaprc.gaff +----- Source of /home/adit/miniconda3/dat/leap/cmd/leaprc.gaff done +Log file: ./leap.log +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +Building topology. +Building atom parameters. +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +Writing pdb file: URA_gaff.pdb + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +1 molecule converted + +Welcome to antechamber 21.0: molecular input file processor. + +The atom type is set to gaff; the options available to the -at flag are + gaff, gaff2, amber, bcc, and sybyl. +Info: Determining atomic numbers from atomic symbols which are case sensitive. +Running: /home/adit/miniconda3/bin/bondtype -j part -i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac +/bin/bash: /home/adit/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash) + + +Running: /home/adit/miniconda3/bin/atomtype -i ANTECHAMBER_AC.AC0 -o ANTECHAMBER_AC.AC -p gaff +/bin/bash: /home/adit/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash) +Info: Total number of electrons: 10; net charge: 0 + +Running: /home/adit/miniconda3/bin/sqm -O -i sqm.in -o sqm.out + +Running: /home/adit/miniconda3/bin/am1bcc -i ANTECHAMBER_AM1BCC_PRE.AC -o ANTECHAMBER_AM1BCC.AC -f ac -p /home/adit/miniconda3/dat/antechamber/BCCPARM.DAT -s 2 -j 1 +/bin/bash: /home/adit/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash) + +Running: /home/adit/miniconda3/bin/atomtype -f ac -p bcc -o ANTECHAMBER_AM1BCC.AC -i ANTECHAMBER_AM1BCC_PRE.AC +/bin/bash: /home/adit/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash) + +cp: cannot stat 'urea.mol2': No such file or directory +Cannot open file (urea_mod.mol2) with mode (r). +No such file or directory +-I: Adding /home/adit/miniconda3/dat/leap/prep to search path. +-I: Adding /home/adit/miniconda3/dat/leap/lib to search path. +-I: Adding /home/adit/miniconda3/dat/leap/parm to search path. +-I: Adding /home/adit/miniconda3/dat/leap/cmd to search path. +-f: Source tleap.in. + +Welcome to LEaP! +(no leaprc in search path) +Sourcing: ./tleap.in +----- Source: /home/adit/miniconda3/dat/leap/cmd/leaprc.gaff +----- Source of /home/adit/miniconda3/dat/leap/cmd/leaprc.gaff done +Log file: ./leap.log +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +Loading Mol2 file: ./water_mod.mol2 +Reading MOLECULE named SLV +Loading parameters: ./water.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +Building topology. +Building atom parameters. +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +Writing pdb file: water_gaff.pdb + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +-I: Adding /home/adit/miniconda3/dat/leap/prep to search path. +-I: Adding /home/adit/miniconda3/dat/leap/lib to search path. +-I: Adding /home/adit/miniconda3/dat/leap/parm to search path. +-I: Adding /home/adit/miniconda3/dat/leap/cmd to search path. +-f: Source tleap.in. + +Welcome to LEaP! +(no leaprc in search path) +Sourcing: ./tleap.in +----- Source: /home/adit/miniconda3/dat/leap/cmd/leaprc.gaff +----- Source of /home/adit/miniconda3/dat/leap/cmd/leaprc.gaff done +Log file: ./leap.log +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +Loading parameters: /home/adit/miniconda3/dat/leap/parm/frcmod.ions1lm_iod +Reading force field modification type file (frcmod) +Reading title: +Li/Merz ion parameters of monovalent ions for TIP3P, SPC/E and TIP4P/EW water models (12-6 IOD set) +Loading library: ../urea/URA.lib +Loading parameters: ../urea/urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +Loading library: ../water/water.lib +Loading parameters: ../water/water.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +Loading PDB file: ./system_init.pdb + (starting new molecule for chain B) + total atoms in file: 404 +SLV SYSTEM URA gaff +Checking Unit. + +/home/adit/miniconda3/bin/teLeap: Warning! +The unperturbed charge of the unit (-0.013100) is not integral. + +/home/adit/miniconda3/bin/teLeap: Warning! +The unperturbed charge of the unit (-0.013100) is not zero. + +/home/adit/miniconda3/bin/teLeap: Note. +Ignoring the error and warning from Unit Checking. + +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 39 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 100 + URA 13 + ) + (no restraints) +Writing pdb file: system.pdb + Quit + +Exiting LEaP: Errors = 0; Warnings = 2; Notes = 1. +======================================================================================== +| ACPYPE: AnteChamber PYthon Parser interfacE v. 2021-02-05T22:15:50CET (c) 2022 AWSdS | +======================================================================================== +Converting Amber input files to Gromacs ... +==> Writing GROMACS files + +==> Writing GMX dihedrals for GMX 4.5 and higher. + +Total time of execution: less than a second +Note that major changes are planned in future for editconf, to improve usability and utility. +Read 404 atoms +No velocities found + system size : 1.629 1.633 1.639 (nm) + diameter : 2.578 (nm) + center : -0.034 -0.002 -0.022 (nm) + box vectors : 0.000 0.000 0.000 (nm) + box angles : 0.00 0.00 0.00 (degrees) + box volume : 0.00 (nm^3) + shift : 0.845 0.813 0.834 (nm) +new center : 0.811 0.811 0.811 (nm) +new box vectors : 1.623 1.623 1.623 (nm) +new box angles : 90.00 90.00 90.00 (degrees) +new box volume : 4.27 (nm^3) +Ignoring obsolete mdp entry 'ns_type' + +NOTE 1 [file minim.mdp]: + With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note + that with the Verlet scheme, nstlist has no effect on the accuracy of + your simulation. + + +NOTE 2 [file minim.mdp]: + You have set rlist larger than the interaction cut-off, but you also have + verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. + +Generating 1-4 interactions: fudge = 0.5 +Number of degrees of freedom in T-Coupling group rest is 1209.00 + +There were 2 notes +Setting the LD random seed to 2143280071 + +Generated 21 of the 21 non-bonded parameter combinations + +Generated 21 of the 21 1-4 parameter combinations + +Excluding 3 bonded neighbours molecule type 'system' +Analysing residue names: +There are: 113 Other residues +Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... +Calculating fourier grid dimensions for X Y Z +Using a fourier grid of 14x14x14, spacing 0.116 0.116 0.116 + +Estimate for the relative computational load of the PME mesh part: 0.35 + +This run will generate roughly 0 Mb of data +Reading file mini.tpr, VERSION 2021.3 (single precision) +Using 1 MPI thread +Using 1 OpenMP thread + + +NOTE: Thread affinity was not set. + +Steepest Descents: + Tolerance (Fmax) = 1.00000e+02 + Number of steps = 50000 + +writing lowest energy coordinates. + +Steepest Descents converged to Fmax < 100 in 1395 steps +Potential Energy = -6.4208286e+03 +Maximum force = 9.5925690e+01 on atom 381 +Norm of force = 2.2167133e+01 +Reading file mini.tpr, VERSION 2021.3 (single precision) +Reading file mini.tpr, VERSION 2021.3 (single precision) +trr version: GMX_trn_file (single precision) + Reading frame 0 time 1395.000 Last frame 0 time 1395.000 +Analyzed 1 frames, last time 1395.000 +Ignoring obsolete mdp entry 'ns_type' + +NOTE 1 [file nve.mdp]: + You have set rlist larger than the interaction cut-off, but you also have + verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. + +Generating 1-4 interactions: fudge = 0.5 + +WARNING 1 [file system_GMX.top, line 1204]: + The following macros were defined in the 'define' mdp field with the -D + prefix, but were not used in the topology: + FLEXIBLE + If you haven't made a spelling error, either use the macro you defined, + or don't define the macro + + +NOTE 2 [file system_GMX.top, line 1204]: + For energy conservation with LINCS, lincs_iter should be 2 or larger. + + +Number of degrees of freedom in T-Coupling group rest is 957.00 + +NOTE 3 [file nve.mdp]: + NVE simulation with an initial temperature of zero: will use a Verlet + buffer of 10%. Check your energy drift! + + +There were 3 notes + +There was 1 warning +Setting the LD random seed to -5902363 + +Generated 21 of the 21 non-bonded parameter combinations + +Generated 21 of the 21 1-4 parameter combinations + +Excluding 3 bonded neighbours molecule type 'system' + +turning H bonds into constraints... +Analysing residue names: +There are: 113 Other residues +Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... +Calculating fourier grid dimensions for X Y Z +Using a fourier grid of 12x12x12, spacing 0.135 0.135 0.135 + +Estimate for the relative computational load of the PME mesh part: 0.32 + +This run will generate roughly 9 Mb of data +Reading file nve.tpr, VERSION 2021.3 (single precision) +Can not increase nstlist because an NVE ensemble is used +Using 1 MPI thread +Using 1 OpenMP thread + + +NOTE: Thread affinity was not set. +starting mdrun 'system' +100000 steps, 100.0 ps. + step 0 step 100, remaining wall clock time: 24 s step 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wall clock time: 0 s step 99000, remaining wall clock time: 0 s step 99100, remaining wall clock time: 0 s step 99200, remaining wall clock time: 0 s step 99300, remaining wall clock time: 0 s step 99400, remaining wall clock time: 0 s step 99500, remaining wall clock time: 0 s step 99600, remaining wall clock time: 0 s step 99700, remaining wall clock time: 0 s step 99800, remaining wall clock time: 0 s step 99900, remaining wall clock time: 0 s +Writing final coordinates. + step 100000, remaining wall clock time: 0 s +NOTE: 16 % of the run time was spent in pair search, + you might want to increase nstlist (this has no effect on accuracy) + + Core t (s) Wall t (s) (%) + Time: 24.695 24.695 100.0 + (ns/day) (hour/ns) +Performance: 349.871 0.069 +Ignoring obsolete mdp entry 'ns_type' + +NOTE 1 [file nvt.mdp]: + You have set rlist larger than the interaction cut-off, but you also have + verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. + +Generating 1-4 interactions: fudge = 0.5 + +WARNING 1 [file system_GMX.top, line 1204]: + The following macros were defined in the 'define' mdp field with the -D + prefix, but were not used in the topology: + FLEXIBLE + If you haven't made a spelling error, either use the macro you defined, + or don't define the macro + +Number of degrees of freedom in T-Coupling group System is 957.00 + +There was 1 note + +There was 1 warning +Setting the LD random seed to -353377329 + +Generated 21 of the 21 non-bonded parameter combinations + +Generated 21 of the 21 1-4 parameter combinations + +Excluding 3 bonded neighbours molecule type 'system' + +turning H bonds into constraints... + +Setting gen_seed to -17893746 + +Velocities were taken from a Maxwell distribution at 298.15 K +Analysing residue names: +There are: 113 Other residues +Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... + +Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298.15 K + +Calculated rlist for 1x1 atom pair-list as 0.719 nm, buffer size 0.008 nm + +Set rlist, assuming 4x4 atom pair-list, to 0.711 nm, buffer size 0.000 nm + +Note that mdrun will redetermine rlist based on the actual pair-list setup +Calculating fourier grid dimensions for X Y Z +Using a fourier grid of 12x12x12, spacing 0.135 0.135 0.135 + +Estimate for the relative computational load of the PME mesh part: 0.36 + +This run will generate roughly 5 Mb of data +Reading file nvt.tpr, VERSION 2021.3 (single precision) +Changing nstlist from 10 to 80, rlist from 0.711399 to 0.800399 + +Using 1 MPI thread +Using 1 OpenMP thread + + +NOTE: Thread affinity was not set. +starting mdrun 'system' +100000 steps, 100.0 ps. + step 0 step 100, remaining wall clock time: 18 s step 200, remaining wall clock time: 18 s step 300, remaining wall clock time: 18 s step 400, remaining wall clock time: 18 s step 500, remaining wall clock time: 17 s step 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wall clock time: 0 s step 99700, remaining wall clock time: 0 s step 99800, remaining wall clock time: 0 s step 99900, remaining wall clock time: 0 s +Writing final coordinates. + step 100000, remaining wall clock time: 0 s + Core t (s) Wall t (s) (%) + Time: 19.142 19.142 100.0 + (ns/day) (hour/ns) +Performance: 451.375 0.053 +Ignoring obsolete mdp entry 'title' +Ignoring obsolete mdp entry 'ns_type' + +NOTE 1 [file npt.mdp]: + You have set rlist larger than the interaction cut-off, but you also have + verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. + +Generating 1-4 interactions: fudge = 0.5 +Number of degrees of freedom in T-Coupling group System is 957.00 + Last frame -1 time 100.000 + +There was 1 note +Setting the LD random seed to 2113600431 + +Generated 21 of the 21 non-bonded parameter combinations + +Generated 21 of the 21 1-4 parameter combinations + +Excluding 3 bonded neighbours molecule type 'system' + +turning H bonds into constraints... +Analysing residue names: +There are: 113 Other residues +Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... + +Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298.15 K + +Calculated rlist for 1x1 atom pair-list as 0.740 nm, buffer size 0.029 nm + +Set rlist, assuming 4x4 atom pair-list, to 0.711 nm, buffer size 0.000 nm + +Note that mdrun will redetermine rlist based on the actual pair-list setup + +Reading Coordinates, Velocities and Box size from old trajectory + +Will read whole trajectory + +Using frame at t = 100 ps + +Starting time for run is 0 ps +Calculating fourier grid dimensions for X Y Z +Using a fourier grid of 12x12x12, spacing 0.135 0.135 0.135 + +Estimate for the relative computational load of the PME mesh part: 0.36 + +This run will generate roughly 3 Mb of data +Reading file npt.tpr, VERSION 2021.3 (single precision) +Changing nstlist from 10 to 40, rlist from 0.711399 to 0.798399 + +Using 1 MPI thread +Using 1 OpenMP thread + + +NOTE: Thread affinity was not set. +starting mdrun 'system' +100000 steps, 200.0 ps. + step 0 step 100, remaining wall clock time: 19 s step 200, remaining wall clock time: 19 s step 300, remaining wall clock time: 19 s step 400, remaining wall clock time: 19 s step 500, remaining wall clock time: 18 s step 600, remaining wall clock time: 18 s step 700, remaining wall clock time: 18 s step 800, remaining wall clock time: 18 s step 900, remaining wall clock time: 18 s step 1000, remaining wall clock time: 18 s step 1100, 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coordinates. + step 100000, remaining wall clock time: 0 s + Core t (s) Wall t (s) (%) + Time: 21.036 21.036 100.0 + (ns/day) (hour/ns) +Performance: 821.460 0.029 +Ignoring obsolete mdp entry 'title' +Ignoring obsolete mdp entry 'ns_type' + +NOTE 1 [file nvep.mdp]: + You have set rlist larger than the interaction cut-off, but you also have + verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. + +Generating 1-4 interactions: fudge = 0.5 +Number of degrees of freedom in T-Coupling group rest is 1209.00 + +NOTE 2 [file nvep.mdp]: + NVE simulation: will use the initial temperature of 224.048 K for + determining the Verlet buffer size + + +There were 2 notes +Setting the LD random seed to -1646010373 + +Generated 21 of the 21 non-bonded parameter combinations + +Generated 21 of the 21 1-4 parameter combinations + +Excluding 3 bonded neighbours molecule type 'system' +Analysing residue names: +There are: 113 Other residues +Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... + +Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 224.048 K + +Calculated rlist for 1x1 atom pair-list as 0.713 nm, buffer size 0.002 nm + +Set rlist, assuming 4x4 atom pair-list, to 0.711 nm, buffer size 0.000 nm + +Note that mdrun will redetermine rlist based on the actual pair-list setup +Calculating fourier grid dimensions for X Y Z +Using a fourier grid of 12x12x12, spacing 0.134 0.134 0.134 + +Estimate for the relative computational load of the PME mesh part: 0.34 + +This run will generate roughly 0 Mb of data +Reading file nvep.tpr, VERSION 2021.3 (single precision) +Can not increase nstlist because an NVE ensemble is used +Using 1 MPI thread +Using 1 OpenMP thread + + +NOTE: Thread affinity was not set. +starting mdrun 'system' +10000 steps, 5.0 ps. + step 0 step 100, remaining wall clock time: 2 s step 200, remaining wall clock time: 2 s step 300, remaining wall clock time: 2 s step 400, remaining wall clock time: 1 s step 500, remaining wall clock time: 1 s step 600, remaining wall clock time: 1 s step 700, remaining wall clock time: 1 s step 800, remaining wall clock time: 1 s step 900, remaining wall clock time: 1 s step 1000, remaining wall clock time: 1 s step 1100, remaining wall clock time: 1 s step 1200, remaining wall clock time: 1 s step 1300, remaining wall clock time: 1 s 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remaining wall clock time: 0 s step 8600, remaining wall clock time: 0 s step 8700, remaining wall clock time: 0 s step 8800, remaining wall clock time: 0 s step 8900, remaining wall clock time: 0 s step 9000, remaining wall clock time: 0 s step 9100, remaining wall clock time: 0 s step 9200, remaining wall clock time: 0 s step 9300, remaining wall clock time: 0 s step 9400, remaining wall clock time: 0 s step 9500, remaining wall clock time: 0 s step 9600, remaining wall clock time: 0 s step 9700, remaining wall clock time: 0 s step 9800, remaining wall clock time: 0 s step 9900, remaining wall clock time: 0 s +Writing final coordinates. + step 10000, remaining wall clock time: 0 s +NOTE: 17 % of the run time was spent in pair search, + you might want to increase nstlist (this has no effect on accuracy) + + Core t (s) Wall t (s) (%) + Time: 2.045 2.045 100.0 + (ns/day) (hour/ns) +Performance: 211.244 0.114 +Will write pdb: Protein data bank file +Reading file nvep.tpr, VERSION 2021.3 (single precision) +Reading file nvep.tpr, VERSION 2021.3 (single precision) +Group 0 ( System) has 404 elements +There is one group in the index +trr version: GMX_trn_file (single precision) + Reading frame 0 time 0.000 -> frame 0 time 0.000 Reading frame 1 time 0.250 -> frame 1 time 0.250 Reading frame 2 time 0.500 -> frame 2 time 0.500 Reading frame 3 time 0.750 -> frame 3 time 0.750 Reading frame 4 time 1.000 -> frame 4 time 1.000 Reading frame 5 time 1.250 -> frame 5 time 1.250 Reading frame 6 time 1.500 -> frame 6 time 1.500 Reading frame 7 time 1.750 -> frame 7 time 1.750 Reading frame 8 time 2.000 -> frame 8 time 2.000 Reading frame 9 time 2.250 -> frame 9 time 2.250 Reading frame 10 time 2.500 -> frame 10 time 2.500 Reading frame 11 time 2.750 Reading frame 12 time 3.000 Reading frame 13 time 3.250 Reading frame 14 time 3.500 Reading frame 15 time 3.750 Reading frame 16 time 4.000 Reading frame 17 time 4.250 Reading frame 18 time 4.500 Reading frame 19 time 4.750 Reading frame 20 time 5.000 -> frame 20 time 5.000 Last frame 20 time 5.000 + +Note that major changes are planned in future for trjconv, to improve usability and utility. +Select group for output + :-) GROMACS - gmx select, 2021.3 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx select, version 2021.3 +Executable: /home/adit/opt/gromacs-2021.3/build/bin/gmx +Data prefix: /home/adit/opt/gromacs-2021.3 (source tree) +Working dir: /home/adit/MySoftware/CMMDE/test/larutan/SistemLarutan +Command line: + gmx select -f nvep.gro -s nvep.tpr -on SLV.ndx -select '(resname SLV)' + +Reading file nvep.tpr, VERSION 2021.3 (single precision) +Reading file nvep.tpr, VERSION 2021.3 (single precision) +Reading frames from gro file 'system', 404 atoms. + Reading frame 0 time 0.000 Last frame 0 time 0.000 +Analyzed 1 frames, last time 0.000 + +GROMACS reminds you: "I'd Be Water If I Could" (Red Hot Chili Peppers) + + :-) GROMACS - gmx msd, 2021.3 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx msd, version 2021.3 +Executable: /home/adit/opt/gromacs-2021.3/build/bin/gmx +Data prefix: /home/adit/opt/gromacs-2021.3 (source tree) +Working dir: /home/adit/MySoftware/CMMDE/test/larutan/SistemLarutan +Command line: + gmx msd -f nvep.trr -s nvep.tpr -n SLV.ndx -o msd_SLV.xvg + +Reading file nvep.tpr, VERSION 2021.3 (single precision) +Reading file nvep.tpr, VERSION 2021.3 (single precision) + +Select a group to calculate mean squared displacement for: +Group 0 ( (resname_SLV)) has 300 elements +There is one group in the index +trr version: GMX_trn_file (single precision) + Reading frame 0 time 0.000 Reading frame 1 time 0.250 Reading frame 2 time 0.500 Reading frame 3 time 0.750 Reading frame 4 time 1.000 Reading frame 5 time 1.250 Reading frame 6 time 1.500 Reading frame 7 time 1.750 Reading frame 8 time 2.000 Reading frame 9 time 2.250 Reading frame 10 time 2.500 Reading frame 11 time 2.750 Reading frame 12 time 3.000 Reading frame 13 time 3.250 Reading frame 14 time 3.500 Reading frame 15 time 3.750 Reading frame 16 time 4.000 Reading frame 17 time 4.250 Reading frame 18 time 4.500 Reading frame 19 time 4.750 Reading frame 20 time 5.000 Last frame 20 time 5.000 + +Used 1 restart points spaced 10 ps over 5 ps + + +GROMACS reminds you: "I'd Be Water If I Could" (Red Hot Chili Peppers) + +Fitting from 0.5 to 4.5 ps + +D[(resname_SLV)] 6.4232 (+/- 1.9949) 1e-5 cm^2/s + :-) GROMACS - gmx select, 2021.3 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx select, version 2021.3 +Executable: /home/adit/opt/gromacs-2021.3/build/bin/gmx +Data prefix: /home/adit/opt/gromacs-2021.3 (source tree) +Working dir: /home/adit/MySoftware/CMMDE/test/larutan/SistemLarutan +Command line: + gmx select -f nvep.gro -s nvep.tpr -on URA.ndx -select '(resname URA)' + +Reading file nvep.tpr, VERSION 2021.3 (single precision) +Reading file nvep.tpr, VERSION 2021.3 (single precision) +Reading frames from gro file 'system', 404 atoms. + Reading frame 0 time 0.000 Last frame 0 time 0.000 +Analyzed 1 frames, last time 0.000 + +GROMACS reminds you: "I'd Be Water If I Could" (Red Hot Chili Peppers) + + :-) GROMACS - gmx msd, 2021.3 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx msd, version 2021.3 +Executable: /home/adit/opt/gromacs-2021.3/build/bin/gmx +Data prefix: /home/adit/opt/gromacs-2021.3 (source tree) +Working dir: /home/adit/MySoftware/CMMDE/test/larutan/SistemLarutan +Command line: + gmx msd -f nvep.trr -s nvep.tpr -n URA.ndx -o msd_URA.xvg + +Reading file nvep.tpr, VERSION 2021.3 (single precision) +Reading file nvep.tpr, VERSION 2021.3 (single precision) + +Select a group to calculate mean squared displacement for: +Group 0 ( (resname_URA)) has 104 elements +There is one group in the index +trr version: GMX_trn_file (single precision) + Reading frame 0 time 0.000 Reading frame 1 time 0.250 Reading frame 2 time 0.500 Reading frame 3 time 0.750 Reading frame 4 time 1.000 Reading frame 5 time 1.250 Reading frame 6 time 1.500 Reading frame 7 time 1.750 Reading frame 8 time 2.000 Reading frame 9 time 2.250 Reading frame 10 time 2.500 Reading frame 11 time 2.750 Reading frame 12 time 3.000 Reading frame 13 time 3.250 Reading frame 14 time 3.500 Reading frame 15 time 3.750 Reading frame 16 time 4.000 Reading frame 17 time 4.250 Reading frame 18 time 4.500 Reading frame 19 time 4.750 Reading frame 20 time 5.000 Last frame 20 time 5.000 + +Used 1 restart points spaced 10 ps over 5 ps + + +GROMACS reminds you: "I'd Be Water If I Could" (Red Hot Chili Peppers) + +Fitting from 0.5 to 4.5 ps + +D[(resname_URA)] 3.9640 (+/- 3.7993) 1e-5 cm^2/s +Suhu: 298.1500 K +0.7113990804113833 +Membuat sistem larutan menggunakan PACKMOL +================================================================================ +tolerance 2.5 +filetype pdb +output system_init.pdb + +structure ../water/water_gaff.pdb + number 100 + inside cube -8.113990804113833 -8.113990804113833 -8.113990804113833 16.227981608227665 + resnumbers 3 + end structure +structure ../urea/URA_gaff.pdb + number 13 + inside cube -8.113990804113833 -8.113990804113833 -8.113990804113833 16.227981608227665 + resnumbers 3 + end structure + +================================================================================ +Melakukan perhitungan MSD untuk pelarut +Melakukan perhitungan MSD untuk terlarut, masukkan masing-masing terlarut diff --git a/examples/larutan/UreaAir/urea/ANTECHAMBER_AC.AC b/examples/larutan/UreaAir/urea/ANTECHAMBER_AC.AC new file mode 100644 index 0000000..b60351c --- /dev/null +++ b/examples/larutan/UreaAir/urea/ANTECHAMBER_AC.AC @@ -0,0 +1,17 @@ +CHARGE 0.00 ( 0 ) +Formula: H4 C1 N2 O1 +ATOM 1 C URA 1 1.022 0.070 0.068 0.000000 c2 +ATOM 2 O URA 1 0.417 0.965 -0.476 0.000000 o +ATOM 3 N URA 1 0.398 -0.967 0.698 0.000000 n +ATOM 4 N1 URA 1 2.385 0.013 0.102 0.000000 n +ATOM 5 H URA 1 -0.605 -0.976 0.703 0.000000 hn +ATOM 6 H1 URA 1 0.893 -1.712 1.150 0.000000 hn +ATOM 7 H2 URA 1 2.896 0.751 -0.346 0.000000 hn +ATOM 8 H3 URA 1 2.892 -0.726 0.551 0.000000 hn +BOND 1 1 2 0 C O +BOND 2 1 3 0 C N +BOND 3 1 4 0 C N1 +BOND 4 3 5 0 N H +BOND 5 3 6 0 N H1 +BOND 6 4 7 0 N1 H2 +BOND 7 4 8 0 N1 H3 diff --git a/examples/larutan/UreaAir/urea/ANTECHAMBER_AC.AC0 b/examples/larutan/UreaAir/urea/ANTECHAMBER_AC.AC0 new file mode 100644 index 0000000..617ee4a --- /dev/null +++ b/examples/larutan/UreaAir/urea/ANTECHAMBER_AC.AC0 @@ -0,0 +1,17 @@ +CHARGE 0.00 ( 0 ) +Formula: H4 C1 N2 O1 +ATOM 1 C URA 1 1.022 0.070 0.068 0.000000 C +ATOM 2 O URA 1 0.417 0.965 -0.476 0.000000 O +ATOM 3 N URA 1 0.398 -0.967 0.698 0.000000 N +ATOM 4 N1 URA 1 2.385 0.013 0.102 0.000000 N +ATOM 5 H URA 1 -0.605 -0.976 0.703 0.000000 H +ATOM 6 H1 URA 1 0.893 -1.712 1.150 0.000000 H +ATOM 7 H2 URA 1 2.896 0.751 -0.346 0.000000 H +ATOM 8 H3 URA 1 2.892 -0.726 0.551 0.000000 H +BOND 1 1 2 0 C O +BOND 2 1 3 0 C N +BOND 3 1 4 0 C N1 +BOND 4 3 5 0 N H +BOND 5 3 6 0 N H1 +BOND 6 4 7 0 N1 H2 +BOND 7 4 8 0 N1 H3 diff --git a/examples/larutan/UreaAir/urea/ANTECHAMBER_AM1BCC.AC b/examples/larutan/UreaAir/urea/ANTECHAMBER_AM1BCC.AC new file mode 100644 index 0000000..11ef887 --- /dev/null +++ b/examples/larutan/UreaAir/urea/ANTECHAMBER_AM1BCC.AC @@ -0,0 +1,17 @@ +CHARGE 0.00 ( 0 ) +Formula: H4 C1 N2 O1 +ATOM 1 C URA 1 1.022 0.070 0.068 0.353000 14 +ATOM 2 O URA 1 0.417 0.965 -0.476 -0.400000 31 +ATOM 3 N URA 1 0.398 -0.967 0.698 -0.402000 22 +ATOM 4 N1 URA 1 2.385 0.013 0.102 -0.402000 22 +ATOM 5 H URA 1 -0.605 -0.976 0.703 0.212500 91 +ATOM 6 H1 URA 1 0.893 -1.712 1.150 0.212500 91 +ATOM 7 H2 URA 1 2.896 0.751 -0.346 0.212500 91 +ATOM 8 H3 URA 1 2.892 -0.726 0.551 0.212500 91 +BOND 1 1 2 0 C O +BOND 2 1 3 0 C N +BOND 3 1 4 0 C N1 +BOND 4 3 5 0 N H +BOND 5 3 6 0 N H1 +BOND 6 4 7 0 N1 H2 +BOND 7 4 8 0 N1 H3 diff --git a/examples/larutan/UreaAir/urea/ANTECHAMBER_AM1BCC_PRE.AC b/examples/larutan/UreaAir/urea/ANTECHAMBER_AM1BCC_PRE.AC new file mode 100644 index 0000000..43e976e --- /dev/null +++ b/examples/larutan/UreaAir/urea/ANTECHAMBER_AM1BCC_PRE.AC @@ -0,0 +1,17 @@ +CHARGE 0.00 ( 0 ) +Formula: H4 C1 N2 O1 +ATOM 1 C URA 1 1.022 0.070 0.068 0.353000 c2 +ATOM 2 O URA 1 0.417 0.965 -0.476 -0.400000 o +ATOM 3 N URA 1 0.398 -0.967 0.698 -0.402000 n +ATOM 4 N1 URA 1 2.385 0.013 0.102 -0.402000 n +ATOM 5 H URA 1 -0.605 -0.976 0.703 0.212500 hn +ATOM 6 H1 URA 1 0.893 -1.712 1.150 0.212500 hn +ATOM 7 H2 URA 1 2.896 0.751 -0.346 0.212500 hn +ATOM 8 H3 URA 1 2.892 -0.726 0.551 0.212500 hn +BOND 1 1 2 0 C O +BOND 2 1 3 0 C N +BOND 3 1 4 0 C N1 +BOND 4 3 5 0 N H +BOND 5 3 6 0 N H1 +BOND 6 4 7 0 N1 H2 +BOND 7 4 8 0 N1 H3 diff --git a/examples/larutan/UreaAir/urea/ANTECHAMBER_BOND_TYPE.AC b/examples/larutan/UreaAir/urea/ANTECHAMBER_BOND_TYPE.AC new file mode 100644 index 0000000..617ee4a --- /dev/null +++ b/examples/larutan/UreaAir/urea/ANTECHAMBER_BOND_TYPE.AC @@ -0,0 +1,17 @@ +CHARGE 0.00 ( 0 ) +Formula: H4 C1 N2 O1 +ATOM 1 C URA 1 1.022 0.070 0.068 0.000000 C +ATOM 2 O URA 1 0.417 0.965 -0.476 0.000000 O +ATOM 3 N URA 1 0.398 -0.967 0.698 0.000000 N +ATOM 4 N1 URA 1 2.385 0.013 0.102 0.000000 N +ATOM 5 H URA 1 -0.605 -0.976 0.703 0.000000 H +ATOM 6 H1 URA 1 0.893 -1.712 1.150 0.000000 H +ATOM 7 H2 URA 1 2.896 0.751 -0.346 0.000000 H +ATOM 8 H3 URA 1 2.892 -0.726 0.551 0.000000 H +BOND 1 1 2 0 C O +BOND 2 1 3 0 C N +BOND 3 1 4 0 C N1 +BOND 4 3 5 0 N H +BOND 5 3 6 0 N H1 +BOND 6 4 7 0 N1 H2 +BOND 7 4 8 0 N1 H3 diff --git a/examples/larutan/UreaAir/urea/ANTECHAMBER_BOND_TYPE.AC0 b/examples/larutan/UreaAir/urea/ANTECHAMBER_BOND_TYPE.AC0 new file mode 100644 index 0000000..617ee4a --- /dev/null +++ b/examples/larutan/UreaAir/urea/ANTECHAMBER_BOND_TYPE.AC0 @@ -0,0 +1,17 @@ +CHARGE 0.00 ( 0 ) +Formula: H4 C1 N2 O1 +ATOM 1 C URA 1 1.022 0.070 0.068 0.000000 C +ATOM 2 O URA 1 0.417 0.965 -0.476 0.000000 O +ATOM 3 N URA 1 0.398 -0.967 0.698 0.000000 N +ATOM 4 N1 URA 1 2.385 0.013 0.102 0.000000 N +ATOM 5 H URA 1 -0.605 -0.976 0.703 0.000000 H +ATOM 6 H1 URA 1 0.893 -1.712 1.150 0.000000 H +ATOM 7 H2 URA 1 2.896 0.751 -0.346 0.000000 H +ATOM 8 H3 URA 1 2.892 -0.726 0.551 0.000000 H +BOND 1 1 2 0 C O +BOND 2 1 3 0 C N +BOND 3 1 4 0 C N1 +BOND 4 3 5 0 N H +BOND 5 3 6 0 N H1 +BOND 6 4 7 0 N1 H2 +BOND 7 4 8 0 N1 H3 diff --git a/examples/larutan/UreaAir/urea/ANTECHAMBER_GAS.AC b/examples/larutan/UreaAir/urea/ANTECHAMBER_GAS.AC new file mode 100644 index 0000000..b60351c --- /dev/null +++ b/examples/larutan/UreaAir/urea/ANTECHAMBER_GAS.AC @@ -0,0 +1,17 @@ +CHARGE 0.00 ( 0 ) +Formula: H4 C1 N2 O1 +ATOM 1 C URA 1 1.022 0.070 0.068 0.000000 c2 +ATOM 2 O URA 1 0.417 0.965 -0.476 0.000000 o +ATOM 3 N URA 1 0.398 -0.967 0.698 0.000000 n +ATOM 4 N1 URA 1 2.385 0.013 0.102 0.000000 n +ATOM 5 H URA 1 -0.605 -0.976 0.703 0.000000 hn +ATOM 6 H1 URA 1 0.893 -1.712 1.150 0.000000 hn +ATOM 7 H2 URA 1 2.896 0.751 -0.346 0.000000 hn +ATOM 8 H3 URA 1 2.892 -0.726 0.551 0.000000 hn +BOND 1 1 2 0 C O +BOND 2 1 3 0 C N +BOND 3 1 4 0 C N1 +BOND 4 3 5 0 N H +BOND 5 3 6 0 N H1 +BOND 6 4 7 0 N1 H2 +BOND 7 4 8 0 N1 H3 diff --git a/examples/larutan/UreaAir/urea/ANTECHAMBER_GAS_AT.AC b/examples/larutan/UreaAir/urea/ANTECHAMBER_GAS_AT.AC new file mode 100644 index 0000000..b5a7f48 --- /dev/null +++ b/examples/larutan/UreaAir/urea/ANTECHAMBER_GAS_AT.AC @@ -0,0 +1,17 @@ +CHARGE 0.00 ( 0 ) +Formula: H4 C1 N2 O1 +ATOM 1 C URA 1 1.022 0.070 0.068 0.000000 c2 +ATOM 2 O URA 1 0.417 0.965 -0.476 0.000000 o2 +ATOM 3 N URA 1 0.398 -0.967 0.698 0.000000 na +ATOM 4 N1 URA 1 2.385 0.013 0.102 0.000000 na +ATOM 5 H URA 1 -0.605 -0.976 0.703 0.000000 h +ATOM 6 H1 URA 1 0.893 -1.712 1.150 0.000000 h +ATOM 7 H2 URA 1 2.896 0.751 -0.346 0.000000 h +ATOM 8 H3 URA 1 2.892 -0.726 0.551 0.000000 h +BOND 1 1 2 0 C O +BOND 2 1 3 0 C N +BOND 3 1 4 0 C N1 +BOND 4 3 5 0 N H +BOND 5 3 6 0 N H1 +BOND 6 4 7 0 N1 H2 +BOND 7 4 8 0 N1 H3 diff --git a/examples/larutan/UreaAir/urea/ATOMTYPE.INF b/examples/larutan/UreaAir/urea/ATOMTYPE.INF new file mode 100644 index 0000000..7b685f1 --- /dev/null +++ b/examples/larutan/UreaAir/urea/ATOMTYPE.INF @@ -0,0 +1,49 @@ +==================================================================================== +-------------------------------ring property (I)------------------------------------ + +==================================================================================== +-------------------------------ring property (II)------------------------------------ + +==================================================================================== +-------------------------------ring property (III)----------------------------------- +atom[ 1] (C ) is not in any ring (nr[1]=1) +atom[ 2] (O ) is not in any ring (nr[2]=1) +atom[ 3] (N ) is not in any ring (nr[3]=1) +atom[ 4] (N1 ) is not in any ring (nr[4]=1) +atom[ 5] (H ) is not in any ring (nr[5]=1) +atom[ 6] (H1 ) is not in any ring (nr[6]=1) +atom[ 7] (H2 ) is not in any ring (nr[7]=1) +atom[ 8] (H3 ) is not in any ring (nr[8]=1) + +==================================================================================== +-------------------------------aromatic property------------------------------------ + +==================================================================================== +-------------------------------electronic property---------------------------------- +atom [ 1] (C ) is not an electron-withdrew atom +atom [ 2] (O ) is an electron-withdrew atom +atom [ 3] (N ) is an electron-withdrew atom +atom [ 4] (N1 ) is an electron-withdrew atom +atom [ 5] (H ) is not an electron-withdrew atom +atom [ 6] (H1 ) is not an electron-withdrew atom +atom [ 7] (H2 ) is not an electron-withdrew atom +atom [ 8] (H3 ) is not an electron-withdrew atom + +==================================================================================== +--------------------------------connectivity property------------------------------- +atom[ 1] (C ) 2 O +atom[ 1] (C ) 3 N +atom[ 1] (C ) 4 N1 +atom[ 2] (O ) 1 C +atom[ 3] (N ) 1 C +atom[ 3] (N ) 5 H +atom[ 3] (N ) 6 H1 +atom[ 4] (N1 ) 1 C +atom[ 4] (N1 ) 7 H2 +atom[ 4] (N1 ) 8 H3 +atom[ 5] (H ) 3 N +atom[ 6] (H1 ) 3 N +atom[ 7] (H2 ) 4 N1 +atom[ 8] (H3 ) 4 N1 +----------------------------------------END----------------------------------------- + diff --git a/examples/larutan/UreaAir/urea/C-C.skf b/examples/larutan/UreaAir/urea/C-C.skf new file mode 100644 index 0000000..35cb954 --- 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0.000000000000E+00 0.000000000000E+00 -1.417368191083E+00 -1.421809671852E+00 0.000000000000E+00 7.879410260887E-02 -2.319556936025E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 9.983786931145E-01 9.994593600483E-01 0.000000000000E+00 1.072187255262E-02 9.989405521593E-01 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.409083219212E+00 -1.418994534342E+00 0.000000000000E+00 1.157851393408E-01 -2.270595738685E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 9.963563511681E-01 9.987844202941E-01 0.000000000000E+00 1.613386749276E-02 9.976365637770E-01 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.397659686257E+00 -1.415091575279E+00 0.000000000000E+00 1.503092076098E-01 -2.209999763480E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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trunk/skful/3ob + + + C + Mg + e5ceb2fa4fd324191a676aa8e56a5775 + trunk/skful/3ob + + + Mg + C + fcc44fc19aca3a164786ee66608b4985 + trunk/skful/3ob + + + C + Zn + 0f063b0b67cd8215d50021ea7ec3105a + trunk/skful/3ob + + + Zn + C + 32c0c5854cbc4049b5925c063d13dc6b + trunk/skful/3ob + + + C + Na + 2241d3e26b9cac418c21f6563b223657 + trunk/skful/3ob + + + Na + C + 55f74558f0acb2c11620ae328af04dde + trunk/skful/3ob + + + C + Ca + a863ca7c019577d736a1b1a12fda2351 + trunk/skful/3ob + + + Ca + C + e99510e8066a062a98910415735e2f41 + trunk/skful/3ob + + + C + K + 4845b2d49426b1b5a7317430f29aca37 + trunk/skful/3ob + + + K + C + 837689ee202bb09455836aae6272fc4c + trunk/skful/3ob + + + C + F + 06c6bc4dec83c80fd65681ecebe3708e + trunk/skful/3ob + + + F + C + 4b981038393b893a5c06c02751f27655 + trunk/skful/3ob + + + C + Cl + 953bcda0f6c89498441dc7c95a25c9d9 + trunk/skful/3ob + + + Cl + C + 415ea4ff9de208ca427d5e51bd96bd5e + trunk/skful/3ob + + + C + Br + c4f6531ae6635fff8f95da938d6ad98e + trunk/skful/3ob + + + Br + C + 84c299ac61bc6ba706dc55c6eac2b291 + trunk/skful/3ob + + + C + I + 3d2509e961308e28e76acdd18b5e937f + trunk/skful/3ob + + + I + C + 4f8aa994f26c20b094da6a510863bae7 + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 2s 2p + no + 0.50 1.14 2.62 6.00 + 3 + 2.0 + 6.5 + 3.3 3.3 + -0.1492 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAir/urea/C-H.skf b/examples/larutan/UreaAir/urea/C-H.skf new file mode 100644 index 0000000..d4f6ab5 --- /dev/null +++ b/examples/larutan/UreaAir/urea/C-H.skf @@ -0,0 +1,765 @@ +2.000000000000E-02, 600 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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6.817100017671643e-02 +3.40000 3.45000 -1.751502634026960e-05 7.128835880998859e-04 -1.022067835107470e-02 5.062282933356158e-02 +3.45000 3.50000 -1.094689146266826e-06 7.048697299412670e-05 -2.627253951040420e-03 7.604163357786750e-02 -1.268792420664788e+00 8.202316179465711e+00 + + + C-H.skf + Maximilian Kubillus (kubillus@kit.edu) + 2015, Jan. 20 + C + H + 017bfdd5f93a046298843df45fe906f4 + $Id: C-H.skf 4884 2015-07-21 11:47:07Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/C-H.skf $ + + + C + 639a35ba3f59d2c4113d553f34a18b56 + trunk/skful/3ob + + + H + c5aab1a95fc9619ea78071d63571ed22 + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 2s 2p + no + 0.50 1.14 2.62 6.00 + 3 + 2.0 + 6.5 + 3.3 3.3 + -0.1492 + + + 1s + 0.5 1.0 2.0 + 3 + 2.0 + 2.5 + 3.0 + -0.1857 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAir/urea/C-N.skf b/examples/larutan/UreaAir/urea/C-N.skf new file mode 100644 index 0000000..0f83d3f --- /dev/null +++ b/examples/larutan/UreaAir/urea/C-N.skf @@ -0,0 +1,829 @@ +2.000000000000E-02, 650 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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-1.310463439015132e-02 +4.00000 4.05000 2.329474441484994e-05 -4.659192933563701e-04 3.457258490051949e-03 -1.017058597720055e-02 +4.05000 4.10000 7.370602725011270e-06 -1.964728391801800e-04 1.931670593471873e-03 -7.361725790029985e-03 +4.10000 4.15000 1.455921525928217e-06 -5.851872325821786e-05 8.274117249673792e-04 -4.060156640521015e-03 +4.15000 4.20000 9.099509537064060e-08 -6.228725565387240e-06 2.183882288892183e-04 -5.433960006074987e-03 8.181566737181670e-02 -5.044233908441773e-01 + + + C-N.skf + Maximilian Kubillus (kubillus@kit.edu) + 2015, Jan. 20 + C + N + e80b6a92e255d7ed4483371ffdbb390c + $Id: C-N.skf 4884 2015-07-21 11:47:07Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/C-N.skf $ + + + C + 639a35ba3f59d2c4113d553f34a18b56 + trunk/skful/3ob + + + N + aed78fbbeae41767268bf4fda9e89503 + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 2s 2p + no + 0.50 1.14 2.62 6.00 + 3 + 2.0 + 6.5 + 3.3 3.3 + -0.1492 + + + 2s 2p + 0.50 1.21 2.90 7.00 + 3 + 2.0 + 10.0 + 2.8 2.8 + -0.1535 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAir/urea/C-O.skf b/examples/larutan/UreaAir/urea/C-O.skf new file mode 100644 index 0000000..3618fc6 --- /dev/null +++ b/examples/larutan/UreaAir/urea/C-O.skf @@ -0,0 +1,737 @@ +2.000000000000E-02, 550 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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-1.412977697155678e-03 +4.35000 4.40000 5.018173432803572e-06 -8.029029701646152e-05 4.785495737969457e-04 -1.156709427175194e-03 +4.40000 4.45000 2.055443838075931e-06 -4.111066034058047e-05 3.050431597206642e-04 -8.973075476583084e-04 +4.45000 4.50000 6.503552768912825e-07 -1.733615097595142e-05 1.704470275719184e-04 -6.496004571524316e-04 +4.50000 4.55000 1.284652398794543e-07 -5.163451647402845e-06 7.300695899905404e-05 -3.582478201138993e-04 +4.55000 4.60000 8.029077492709841e-09 -5.496143983516933e-07 1.926978598196932e-05 -4.794388022908844e-04 7.218207666358500e-03 -4.450166450697138e-02 + + + C-O.skf + Maximilian Kubillus (kubillus@kit.edu) + 2015, Jan. 20 + C + O + 9232ad9a082c55b1c6797f6db4ec899e + $Id: C-O.skf 4884 2015-07-21 11:47:07Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/C-O.skf $ + + + C + 639a35ba3f59d2c4113d553f34a18b56 + trunk/skful/3ob + + + O + a4ccee463dcef9092caa072542d6558e + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 2s 2p + no + 0.50 1.14 2.62 6.00 + 3 + 2.0 + 6.5 + 3.3 3.3 + -0.1492 + + + 2s 2p + 0.50 1.26 3.17 8.00 + 3 + 2.0 + 6.0 + 2.5 2.5 + -0.1575 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAir/urea/H-C.skf b/examples/larutan/UreaAir/urea/H-C.skf new file mode 100644 index 0000000..fdbae3c --- /dev/null +++ b/examples/larutan/UreaAir/urea/H-C.skf @@ -0,0 +1,765 @@ +2.000000000000E-02, 600 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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6.817100017671643e-02 +3.40000 3.45000 -1.751502634026960e-05 7.128835880998859e-04 -1.022067835107470e-02 5.062282933356158e-02 +3.45000 3.50000 -1.094689146266826e-06 7.048697299412670e-05 -2.627253951040420e-03 7.604163357786750e-02 -1.268792420664788e+00 8.202316179465711e+00 + + + H-C.skf + Maximilian Kubillus (kubillus@kit.edu) + 2015, Jan. 20 + H + C + 2260d05de1ae3c3596c3bff20f8a27ef + $Id: H-C.skf 4884 2015-07-21 11:47:07Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/H-C.skf $ + + + H + c5aab1a95fc9619ea78071d63571ed22 + trunk/skful/3ob + + + C + 639a35ba3f59d2c4113d553f34a18b56 + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 1s + no + 0.5 1.0 2.0 + 3 + 2.0 + 2.5 + 3.0 + -0.1857 + + + 2s 2p + 0.50 1.14 2.62 6.00 + 3 + 2.0 + 6.5 + 3.3 3.3 + -0.1492 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAir/urea/H-H.skf b/examples/larutan/UreaAir/urea/H-H.skf new file mode 100644 index 0000000..b52fec9 --- /dev/null +++ b/examples/larutan/UreaAir/urea/H-H.skf @@ -0,0 +1,846 @@ +2.000000000000E-02, 550, 2 +0.0 0.0 -0.23860040, -0.04106143, 0.4195 0.4195 0.4195, 0.0 0.0 1.0 +1.008, 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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2.00000 3.797706718307116e-07 -2.611814411125418e-05 9.114496123936323e-04 -2.238508462306482e-02 3.336279241457987e-01 -2.046484624896709e+00 + + + H-H.skf + Maximilian Kubillus (kubillus@kit.edu) + 2015, Jan. 20 + H + c5aab1a95fc9619ea78071d63571ed22 + $Id: H-H.skf 4884 2015-07-21 11:47:07Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/H-H.skf $ + + + H + C + 2260d05de1ae3c3596c3bff20f8a27ef + trunk/skful/3ob + + + C + H + 017bfdd5f93a046298843df45fe906f4 + trunk/skful/3ob + + + H + N + 33252cbeb2343ea9d4cd6145820cc620 + trunk/skful/3ob + + + N + H + a9e0e17d96d1823527ca91340093e297 + trunk/skful/3ob + + + H + O + 06d5e2b4d70f25363c97f60ad9c4b2b8 + trunk/skful/3ob + + + O + H + e513d89b71e217d4669e8ae2676724d7 + trunk/skful/3ob + + + H + P + 987d0355ca7a0fda6d1b5224b8f91027 + trunk/skful/3ob + + + P + H + e983c68822a5ef24d76f2658a176ef1c + trunk/skful/3ob + + + H + S + ecf0c78984a409afaeb5282d9f607536 + trunk/skful/3ob + + + S + H + 79597bbc0055e41a35f4ade06b25bf5a + trunk/skful/3ob + + + H + Mg + e8886dfdc2f5774b1d143611290f8693 + trunk/skful/3ob + + + Mg + H + 5d44f44734c219178747ceb09a81b8c8 + trunk/skful/3ob + + + H + Zn + 2c29f99fccb7ee1142b96f760968eb5a + trunk/skful/3ob + + + Zn + H + 3e51deb7bff44294d6ee47c8431ef3c0 + trunk/skful/3ob + + + H + Na + c0413d976e2c382675ede472ded43d8d + trunk/skful/3ob + + + Na + H + 6b695f4a74967bc2b4ee56555aaf5d99 + trunk/skful/3ob + + + H + Ca + 4e8718bebd0578d720978a94929e0a70 + trunk/skful/3ob + + + Ca + H + f369bd368f31f5214bcd0d5cdba6c9c4 + trunk/skful/3ob + + + H + K + 8fec315d1f4b7f2e8e53d8666bc1b431 + trunk/skful/3ob + + + K + H + 1c7d72222a5327ddcb691f09de5e2568 + trunk/skful/3ob + + + H + F + 49054cc9f5fa8264c5096d1cc063672e + trunk/skful/3ob + + + F + H + e3bbf6a15ca5ef530453658f8210604e + trunk/skful/3ob + + + H + Cl + 657c5b42e8b53ae052440db9c2b097da + trunk/skful/3ob + + + Cl + H + c6564a9da6bc5c5f45f7197ed83135c8 + trunk/skful/3ob + + + H + Br + 1808d4799eb376b9f8690cba490b0561 + trunk/skful/3ob + + + Br + H + 79816f41928c48023fcc9561b4701d39 + trunk/skful/3ob + + + H + I + 2990fd7be18837a5a503ab804661eea4 + trunk/skful/3ob + + + I + H + 079def1d6651fdfb1a66ed213c8e20b8 + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 1s + no + 0.5 1.0 2.0 + 3 + 2.0 + 2.5 + 3.0 + -0.1857 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAir/urea/H-N.skf b/examples/larutan/UreaAir/urea/H-N.skf new file mode 100644 index 0000000..6a4e7cc --- /dev/null +++ b/examples/larutan/UreaAir/urea/H-N.skf @@ -0,0 +1,787 @@ +2.000000000000E-02, 600 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 1s + no + 0.5 1.0 2.0 + 3 + 2.0 + 2.5 + 3.0 + -0.1857 + + + 2s 2p + 0.50 1.21 2.90 7.00 + 3 + 2.0 + 10.0 + 2.8 2.8 + -0.1535 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAir/urea/H-O.skf b/examples/larutan/UreaAir/urea/H-O.skf new file mode 100644 index 0000000..8fa9d60 --- /dev/null +++ b/examples/larutan/UreaAir/urea/H-O.skf @@ -0,0 +1,725 @@ +2.000000000000E-02, 550 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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-2.190225836195113e-08 7.731387191755245e-07 -1.959419372104012e-05 2.991606470214968e-04 -1.857135493073565e-03 + + + H-O.skf + Maximilian Kubillus (kubillus@kit.edu) + 2015, Jan. 20 + H + O + 06d5e2b4d70f25363c97f60ad9c4b2b8 + $Id: H-O.skf 4884 2015-07-21 11:47:07Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/H-O.skf $ + + + H + c5aab1a95fc9619ea78071d63571ed22 + trunk/skful/3ob + + + O + a4ccee463dcef9092caa072542d6558e + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 1s + no + 0.5 1.0 2.0 + 3 + 2.0 + 2.5 + 3.0 + -0.1857 + + + 2s 2p + 0.50 1.26 3.17 8.00 + 3 + 2.0 + 6.0 + 2.5 2.5 + -0.1575 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAir/urea/N-C.skf b/examples/larutan/UreaAir/urea/N-C.skf new file mode 100644 index 0000000..baf03cf --- /dev/null +++ b/examples/larutan/UreaAir/urea/N-C.skf @@ -0,0 +1,829 @@ +2.000000000000E-02, 650 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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-1.310463439015132e-02 +4.00000 4.05000 2.329474441484994e-05 -4.659192933563701e-04 3.457258490051949e-03 -1.017058597720055e-02 +4.05000 4.10000 7.370602725011270e-06 -1.964728391801800e-04 1.931670593471873e-03 -7.361725790029985e-03 +4.10000 4.15000 1.455921525928217e-06 -5.851872325821786e-05 8.274117249673792e-04 -4.060156640521015e-03 +4.15000 4.20000 9.099509537064060e-08 -6.228725565387240e-06 2.183882288892183e-04 -5.433960006074987e-03 8.181566737181670e-02 -5.044233908441773e-01 + + + N-C.skf + Maximilian Kubillus (kubillus@kit.edu) + 2015, Jan. 20 + N + C + e63d0627e6a492b92e14bf46a6b2d0b5 + $Id: N-C.skf 4884 2015-07-21 11:47:07Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/N-C.skf $ + + + N + aed78fbbeae41767268bf4fda9e89503 + trunk/skful/3ob + + + C + 639a35ba3f59d2c4113d553f34a18b56 + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 2s 2p + no + 0.50 1.21 2.90 7.00 + 3 + 2.0 + 10.0 + 2.8 2.8 + -0.1535 + + + 2s 2p + 0.50 1.14 2.62 6.00 + 3 + 2.0 + 6.5 + 3.3 3.3 + -0.1492 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAir/urea/N-H.skf b/examples/larutan/UreaAir/urea/N-H.skf new file mode 100644 index 0000000..4d9db8e --- /dev/null +++ b/examples/larutan/UreaAir/urea/N-H.skf @@ -0,0 +1,787 @@ +2.000000000000E-02, 600 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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-7.178209489257820e-05 3.572462289901450e-04 -7.310408703238036e-04 +4.15000 4.20000 2.596282862281002e-06 -4.154027852099187e-05 2.475900984415729e-04 -5.984537755577597e-04 +4.20000 4.25000 1.063437460390625e-06 -2.126967199351782e-05 1.578220321079093e-04 -4.642454562591653e-04 +4.25000 4.30000 3.364782589521131e-07 -8.969309704670663e-06 8.818521366903476e-05 -3.360877329296214e-04 +4.30000 4.35000 6.646484127496464e-08 -2.671446334739361e-06 3.777205372959172e-05 -1.853488502562380e-04 +4.35000 4.40000 4.154052579946176e-09 -2.843573387019775e-07 9.969726191156117e-06 -2.480501649803118e-04 3.734527944331472e-03 -2.302409648726501e-02 + + + N-H.skf + Maximilian Kubillus (kubillus@kit.edu) + 2015, Jan. 20 + N + H + a9e0e17d96d1823527ca91340093e297 + $Id: N-H.skf 4884 2015-07-21 11:47:07Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/N-H.skf $ + + + N + aed78fbbeae41767268bf4fda9e89503 + trunk/skful/3ob + + + H + c5aab1a95fc9619ea78071d63571ed22 + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 2s 2p + no + 0.50 1.21 2.90 7.00 + 3 + 2.0 + 10.0 + 2.8 2.8 + -0.1535 + + + 1s + 0.5 1.0 2.0 + 3 + 2.0 + 2.5 + 3.0 + -0.1857 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAir/urea/N-N.skf b/examples/larutan/UreaAir/urea/N-N.skf new file mode 100644 index 0000000..481fae6 --- /dev/null +++ b/examples/larutan/UreaAir/urea/N-N.skf @@ -0,0 +1,840 @@ +2.000000000000E-02, 500, 2 +0.0 -0.26072798 -0.66, -0.11476560, 0.4309 0.4309 0.4309, 0.0 3.0 2.0 +14.007, 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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e63d0627e6a492b92e14bf46a6b2d0b5 + trunk/skful/3ob + + + C + N + e80b6a92e255d7ed4483371ffdbb390c + trunk/skful/3ob + + + N + H + a9e0e17d96d1823527ca91340093e297 + trunk/skful/3ob + + + H + N + 33252cbeb2343ea9d4cd6145820cc620 + trunk/skful/3ob + + + N + O + 4393701db615ce60d3e2c271004df6b7 + trunk/skful/3ob + + + O + N + fbc2d3208d1554b8ffec82d905e21e22 + trunk/skful/3ob + + + N + P + f2a1831bd3735bf6a48ea0d282fcb812 + trunk/skful/3ob + + + P + N + ebecfa18fb89b740307b8fd4e4328be3 + trunk/skful/3ob + + + N + S + e70ad5160d07c1f0220ecb2ea65d3bc2 + trunk/skful/3ob + + + S + N + 8379969022ec0de41b6dfd7b3da4c70d + trunk/skful/3ob + + + N + Mg + 8f39bce06fcd491198f2de4305edbbb6 + trunk/skful/3ob + + + Mg + N + 969ebbe9acfb84c030e9873a5c00d1cd + trunk/skful/3ob + + + N + Zn + 8e37a698c558c8567353d214705f4098 + trunk/skful/3ob + + + Zn + N + 5363e7bc59ff9da4bc4b3bd09659e985 + trunk/skful/3ob + + + N + Na + 4c1039659b8f1f04cd21846635423da0 + trunk/skful/3ob + + + Na + N + dda72d0f5fbb7b03d72da73622a32334 + trunk/skful/3ob + + + N + Ca + b8266ede38ee9f21e7bb0483050b26a0 + trunk/skful/3ob + + + Ca + N + 6f8867f81bb8be47da3a68ad928f7743 + trunk/skful/3ob + + + N + K + 5f29f226df096e3403346c31e6d936bb + trunk/skful/3ob + + + K + N + db343ceb01cd0b63cc41b48773a4bdf2 + trunk/skful/3ob + + + N + F + 413284194d00e5fdb1c3056826187891 + trunk/skful/3ob + + + F + N + e6a8b2179a7600ffb7dd5c14434c1381 + trunk/skful/3ob + + + N + Cl + bb90cf3681777d947d8123f21e4bcc43 + trunk/skful/3ob + + + Cl + N + 43d435342af46ad40bfcf02ed04d1174 + trunk/skful/3ob + + + N + Br + 8ca2a1cb72d9cb2d5a54f0f3ee8eabac + trunk/skful/3ob + + + Br + N + bf0e0047aa3915e0e94eea85a4f986c2 + trunk/skful/3ob + + + N + I + 167cd7c8a66609a667f458bf8e04ca58 + trunk/skful/3ob + + + I + N + 97d1ae448f1803fff40985715c074665 + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 2s 2p + no + 0.50 1.21 2.90 7.00 + 3 + 2.0 + 10.0 + 2.8 2.8 + -0.1535 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAir/urea/N-O.skf b/examples/larutan/UreaAir/urea/N-O.skf new file mode 100644 index 0000000..9a55174 --- /dev/null +++ b/examples/larutan/UreaAir/urea/N-O.skf @@ -0,0 +1,725 @@ +2.000000000000E-02, 550 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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4.322674224870894e-05 -1.738032359044963e-03 2.458392258779763e-02 -1.206660750032778e-01 +3.85000 3.90000 2.701671390545075e-06 -1.846356627897801e-04 6.484011337305862e-03 -1.620488007864859e-01 2.448142523529304e+00 -1.511906325781808e+01 + + + N-O.skf + Maximilian Kubillus (kubillus@kit.edu) + 2015, Jan. 20 + N + O + 4393701db615ce60d3e2c271004df6b7 + $Id: N-O.skf 4884 2015-07-21 11:47:07Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/N-O.skf $ + + + N + aed78fbbeae41767268bf4fda9e89503 + trunk/skful/3ob + + + O + a4ccee463dcef9092caa072542d6558e + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 2s 2p + no + 0.50 1.21 2.90 7.00 + 3 + 2.0 + 10.0 + 2.8 2.8 + -0.1535 + + + 2s 2p + 0.50 1.26 3.17 8.00 + 3 + 2.0 + 6.0 + 2.5 2.5 + -0.1575 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAir/urea/O-C.skf b/examples/larutan/UreaAir/urea/O-C.skf new file mode 100644 index 0000000..7221627 --- /dev/null +++ b/examples/larutan/UreaAir/urea/O-C.skf @@ -0,0 +1,737 @@ +2.000000000000E-02, 550 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 2s 2p + no + 0.50 1.26 3.17 8.00 + 3 + 2.0 + 6.0 + 2.5 2.5 + -0.1575 + + + 2s 2p + 0.50 1.14 2.62 6.00 + 3 + 2.0 + 6.5 + 3.3 3.3 + -0.1492 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAir/urea/O-H.skf b/examples/larutan/UreaAir/urea/O-H.skf new file mode 100644 index 0000000..8535606 --- /dev/null +++ b/examples/larutan/UreaAir/urea/O-H.skf @@ -0,0 +1,725 @@ +2.000000000000E-02, 550 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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-2.190225836195113e-08 7.731387191755245e-07 -1.959419372104012e-05 2.991606470214968e-04 -1.857135493073565e-03 + + + O-H.skf + Maximilian Kubillus (kubillus@kit.edu) + 2015, Jan. 20 + O + H + e513d89b71e217d4669e8ae2676724d7 + $Id: O-H.skf 4884 2015-07-21 11:47:07Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/O-H.skf $ + + + O + a4ccee463dcef9092caa072542d6558e + trunk/skful/3ob + + + H + c5aab1a95fc9619ea78071d63571ed22 + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 2s 2p + no + 0.50 1.26 3.17 8.00 + 3 + 2.0 + 6.0 + 2.5 2.5 + -0.1575 + + + 1s + 0.5 1.0 2.0 + 3 + 2.0 + 2.5 + 3.0 + -0.1857 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAir/urea/O-N.skf b/examples/larutan/UreaAir/urea/O-N.skf new file mode 100644 index 0000000..c54ec2a --- /dev/null +++ b/examples/larutan/UreaAir/urea/O-N.skf @@ -0,0 +1,725 @@ +2.000000000000E-02, 550 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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-5.831257575642037e-03 5.728058174414413e-02 -2.179777277089775e-01 +3.80000 3.85000 4.322674224870894e-05 -1.738032359044963e-03 2.458392258779763e-02 -1.206660750032778e-01 +3.85000 3.90000 2.701671390545075e-06 -1.846356627897801e-04 6.484011337305862e-03 -1.620488007864859e-01 2.448142523529304e+00 -1.511906325781808e+01 + + + O-N.skf + Maximilian Kubillus (kubillus@kit.edu) + 2015, Jan. 20 + O + N + fbc2d3208d1554b8ffec82d905e21e22 + $Id: O-N.skf 4884 2015-07-21 11:47:07Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/O-N.skf $ + + + O + a4ccee463dcef9092caa072542d6558e + trunk/skful/3ob + + + N + aed78fbbeae41767268bf4fda9e89503 + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 2s 2p + no + 0.50 1.26 3.17 8.00 + 3 + 2.0 + 6.0 + 2.5 2.5 + -0.1575 + + + 2s 2p + 0.50 1.21 2.90 7.00 + 3 + 2.0 + 10.0 + 2.8 2.8 + -0.1535 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAir/urea/O-O.skf b/examples/larutan/UreaAir/urea/O-O.skf new file mode 100644 index 0000000..ad73a05 --- /dev/null +++ b/examples/larutan/UreaAir/urea/O-O.skf @@ -0,0 +1,784 @@ +2.000000000000E-02, 450, 2 +0.0 -0.33213167 -0.87883246, -0.05577610, 0.4954 0.4954 0.4954, 0.0 4.0 2.0 +16.01, 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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e513d89b71e217d4669e8ae2676724d7 + trunk/skful/3ob + + + H + O + 06d5e2b4d70f25363c97f60ad9c4b2b8 + trunk/skful/3ob + + + O + N + fbc2d3208d1554b8ffec82d905e21e22 + trunk/skful/3ob + + + N + O + 4393701db615ce60d3e2c271004df6b7 + trunk/skful/3ob + + + O + P + 0256ed610f3849a28abd6696016a6c2b + trunk/skful/3ob + + + P + O + 4bfac94d6844f08f5da4a927541cda0d + trunk/skful/3ob + + + O + S + 6587501f0723a58acd9a98e6f1805420 + trunk/skful/3ob + + + S + O + 2b3f394b0afd1850d5e55b1187844347 + trunk/skful/3ob + + + O + Mg + 386c03adad1c8450b1a23495544eeb7f + trunk/skful/3ob + + + Mg + O + 1e3d37275a662ed087be7e33a04168a9 + trunk/skful/3ob + + + O + Zn + 4b1c634977a945f74f85adb6139f554f + trunk/skful/3ob + + + Zn + O + ffe028f4b9ba6f8eb252818dcb629bac + trunk/skful/3ob + + + O + Na + 094df3cca85949e380c565161300fe2f + trunk/skful/3ob + + + Na + O + 72c24059fd412fcf4e22ab68905b942e + trunk/skful/3ob + + + O + Ca + 89fddf8a7b04a23b0d1c0f0ab7ad10ec + trunk/skful/3ob + + + Ca + O + 8e5d5e5f7175c021000abe50e204e24e + trunk/skful/3ob + + + O + K + c1192cda1a9ba998c3b3b4a3f4ab4c63 + trunk/skful/3ob + + + K + O + 7962783e8497b5cb70d70d707c06bc0d + trunk/skful/3ob + + + O + F + 20d2e001e7174f3bddd8c170fa473289 + trunk/skful/3ob + + + F + O + cd04e114857cee1ce76b2db5f4841ad6 + trunk/skful/3ob + + + O + Cl + 9c9bc2811823212c69fe9efe7564bb3f + trunk/skful/3ob + + + Cl + O + bfa20d8b642422f295f40cd21d420424 + trunk/skful/3ob + + + O + Br + 1cfb90fae0ba68becf2501b81da460ff + trunk/skful/3ob + + + Br + O + 212008245d672556e17d05bb2e231e3e + trunk/skful/3ob + + + O + I + d0555655fdd940deee3d5f4a926f584a + trunk/skful/3ob + + + I + O + d66152de39fc3e6f77e3ee52e79b6e27 + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 2s 2p + no + 0.50 1.26 3.17 8.00 + 3 + 2.0 + 6.0 + 2.5 2.5 + -0.1575 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAir/urea/URA.inpcrd b/examples/larutan/UreaAir/urea/URA.inpcrd new file mode 100644 index 0000000..e22e527 --- /dev/null +++ b/examples/larutan/UreaAir/urea/URA.inpcrd @@ -0,0 +1,6 @@ +URA + 8 + 1.0220000 0.0700000 0.0680000 0.4170000 0.9650000 -0.4760000 + 0.3980000 -0.9670000 0.6980000 2.3850000 0.0130000 0.1020000 + -0.6050000 -0.9760000 0.7030000 0.8930000 -1.7120000 1.1500000 + 2.8960000 0.7510000 -0.3460000 2.8920000 -0.7260000 0.5510000 diff --git a/examples/larutan/UreaAir/urea/URA.lib b/examples/larutan/UreaAir/urea/URA.lib new file mode 100644 index 0000000..8262a86 --- /dev/null +++ b/examples/larutan/UreaAir/urea/URA.lib @@ -0,0 +1,81 @@ +!!index array str + "URA" +!entry.URA.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "C" "c2" 0 1 131072 1 6 0.353000 + "O" "o" 0 1 131072 2 8 -0.400000 + "N" "n" 0 1 131072 3 7 -0.402000 + "N1" "n" 0 1 131072 4 7 -0.402000 + "H" "hn" 0 1 131072 5 1 0.212500 + "H1" "hn" 0 1 131072 6 1 0.212500 + "H2" "hn" 0 1 131072 7 1 0.212500 + "H3" "hn" 0 1 131072 8 1 0.212500 +!entry.URA.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "C" "c2" 0 -1 0.0 + "O" "o" 0 -1 0.0 + "N" "n" 0 -1 0.0 + "N1" "n" 0 -1 0.0 + "H" "hn" 0 -1 0.0 + "H1" "hn" 0 -1 0.0 + "H2" "hn" 0 -1 0.0 + "H3" "hn" 0 -1 0.0 +!entry.URA.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.URA.unit.childsequence single int + 2 +!entry.URA.unit.connect array int + 0 + 0 +!entry.URA.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 1 3 1 + 1 4 1 + 3 5 1 + 3 6 1 + 4 7 1 + 4 8 1 +!entry.URA.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 +!entry.URA.unit.name single str + "URA" +!entry.URA.unit.positions table dbl x dbl y dbl z + 1.022000 0.070000 0.068000 + 0.417000 0.965000 -0.476000 + 0.398000 -0.967000 0.698000 + 2.385000 0.013000 0.102000 + -0.605000 -0.976000 0.703000 + 0.893000 -1.712000 1.150000 + 2.896000 0.751000 -0.346000 + 2.892000 -0.726000 0.551000 +!entry.URA.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 0 0 0 0 0 0 +!entry.URA.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "URA" 1 9 1 "?" 0 +!entry.URA.unit.residuesPdbSequenceNumber array int + 0 +!entry.URA.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.URA.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 diff --git a/examples/larutan/UreaAir/urea/URA.parmtop b/examples/larutan/UreaAir/urea/URA.parmtop new file mode 100644 index 0000000..bebbe6e --- /dev/null +++ b/examples/larutan/UreaAir/urea/URA.parmtop @@ -0,0 +1,144 @@ +%VERSION VERSION_STAMP = V0001.000 DATE = 04/28/22 23:05:06 +%FLAG TITLE +%FORMAT(20a4) +URA +%FLAG POINTERS +%FORMAT(10I8) + 8 4 4 3 6 3 10 1 0 0 + 26 1 3 3 1 3 4 2 4 0 + 0 0 0 0 0 0 0 0 8 0 + 0 +%FLAG ATOM_NAME +%FORMAT(20a4) +C O N N1 H H1 H2 H3 +%FLAG CHARGE +%FORMAT(5E16.8) + 6.43247190E+00 -7.28892000E+00 -7.32536460E+00 -7.32536460E+00 3.87223875E+00 + 3.87223875E+00 3.87223875E+00 3.87223875E+00 +%FLAG ATOMIC_NUMBER +%FORMAT(10I8) + 6 8 7 7 1 1 1 1 +%FLAG MASS +%FORMAT(5E16.8) + 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.40100000E+01 1.00800000E+00 + 1.00800000E+00 1.00800000E+00 1.00800000E+00 +%FLAG ATOM_TYPE_INDEX +%FORMAT(10I8) + 1 2 3 3 4 4 4 4 +%FLAG NUMBER_EXCLUDED_ATOMS +%FORMAT(10I8) + 7 6 5 4 1 1 1 1 +%FLAG NONBONDED_PARM_INDEX +%FORMAT(10I8) + 1 2 4 7 2 3 5 8 4 5 + 6 9 7 8 9 10 +%FLAG RESIDUE_LABEL +%FORMAT(20a4) +URA +%FLAG RESIDUE_POINTER +%FORMAT(10I8) + 1 +%FLAG BOND_FORCE_CONSTANT +%FORMAT(5E16.8) + 6.22900000E+02 4.00100000E+02 4.03200000E+02 +%FLAG BOND_EQUIL_VALUE +%FORMAT(5E16.8) + 1.22470000E+00 1.39940000E+00 1.01290000E+00 +%FLAG ANGLE_FORCE_CONSTANT +%FORMAT(5E16.8) + 4.76000000E+01 7.50990000E+01 7.19000000E+01 3.96000000E+01 +%FLAG ANGLE_EQUIL_VALUE +%FORMAT(5E16.8) + 2.05774407E+00 2.05006462E+00 1.97623716E+00 2.05861674E+00 +%FLAG DIHEDRAL_FORCE_CONSTANT +%FORMAT(5E16.8) + 6.50000000E-01 1.10000000E+00 +%FLAG DIHEDRAL_PERIODICITY +%FORMAT(5E16.8) + 2.00000000E+00 2.00000000E+00 +%FLAG DIHEDRAL_PHASE +%FORMAT(5E16.8) + 3.14159400E+00 3.14159400E+00 +%FLAG SCEE_SCALE_FACTOR +%FORMAT(5E16.8) + 1.20000000E+00 0.00000000E+00 +%FLAG SCNB_SCALE_FACTOR +%FORMAT(5E16.8) + 2.00000000E+00 0.00000000E+00 +%FLAG SOLTY +%FORMAT(5E16.8) + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +%FLAG LENNARD_JONES_ACOEF +%FORMAT(5E16.8) + 8.19971662E+05 5.74393458E+05 3.79876399E+05 8.82619071E+05 6.06829342E+05 + 9.44293233E+05 2.27577561E+03 1.02595236E+03 2.12601181E+03 1.39982777E-01 +%FLAG LENNARD_JONES_BCOEF +%FORMAT(5E16.8) + 5.31102864E+02 5.55666448E+02 5.64885984E+02 6.53361429E+02 6.77220874E+02 + 8.01323529E+02 1.82891803E+01 1.53505284E+01 2.09604198E+01 9.37598976E-02 +%FLAG BONDS_INC_HYDROGEN +%FORMAT(10I8) + 6 12 3 6 15 3 9 18 3 9 + 21 3 +%FLAG BONDS_WITHOUT_HYDROGEN +%FORMAT(10I8) + 0 3 1 0 6 2 0 9 2 +%FLAG ANGLES_INC_HYDROGEN +%FORMAT(10I8) + 0 6 12 1 0 6 15 1 0 9 + 18 1 0 9 21 1 12 6 15 4 + 18 9 21 4 +%FLAG ANGLES_WITHOUT_HYDROGEN +%FORMAT(10I8) + 3 0 6 2 3 0 9 2 6 0 + 9 3 +%FLAG DIHEDRALS_INC_HYDROGEN +%FORMAT(10I8) + 3 0 6 12 1 3 0 6 15 1 + 3 0 9 18 1 3 0 9 21 1 + 6 0 9 18 1 6 0 9 21 1 + 9 0 6 12 1 9 0 6 15 1 + 0 12 -6 -15 2 0 18 -9 -21 2 +%FLAG DIHEDRALS_WITHOUT_HYDROGEN +%FORMAT(10I8) + 3 0 -9 -6 2 +%FLAG EXCLUDED_ATOMS_LIST +%FORMAT(10I8) + 2 3 4 5 6 7 8 3 4 5 + 6 7 8 4 5 6 7 8 5 6 + 7 8 6 0 8 0 +%FLAG HBOND_ACOEF +%FORMAT(5E16.8) + +%FLAG HBOND_BCOEF +%FORMAT(5E16.8) + +%FLAG HBCUT +%FORMAT(5E16.8) + +%FLAG AMBER_ATOM_TYPE +%FORMAT(20a4) +c2 o n n hn hn hn hn +%FLAG TREE_CHAIN_CLASSIFICATION +%FORMAT(20a4) +BLA BLA BLA BLA BLA BLA BLA BLA +%FLAG JOIN_ARRAY +%FORMAT(10I8) + 0 0 0 0 0 0 0 0 +%FLAG IROTAT +%FORMAT(10I8) + 0 0 0 0 0 0 0 0 +%FLAG RADIUS_SET +%FORMAT(1a80) +modified Bondi radii (mbondi) +%FLAG RADII +%FORMAT(5E16.8) + 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.55000000E+00 1.30000000E+00 + 1.30000000E+00 1.30000000E+00 1.30000000E+00 +%FLAG SCREEN +%FORMAT(5E16.8) + 7.20000000E-01 8.50000000E-01 7.90000000E-01 7.90000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 +%FLAG IPOL +%FORMAT(1I8) + 0 diff --git a/examples/larutan/UreaAir/urea/URA_gaff.pdb b/examples/larutan/UreaAir/urea/URA_gaff.pdb new file mode 100644 index 0000000..d7a6d8d --- /dev/null +++ b/examples/larutan/UreaAir/urea/URA_gaff.pdb @@ -0,0 +1,10 @@ +ATOM 1 C URA 1 1.022 0.070 0.068 1.00 0.00 +ATOM 2 O URA 1 0.417 0.965 -0.476 1.00 0.00 +ATOM 3 N URA 1 0.398 -0.967 0.698 1.00 0.00 +ATOM 4 N1 URA 1 2.385 0.013 0.102 1.00 0.00 +ATOM 5 H URA 1 -0.605 -0.976 0.703 1.00 0.00 +ATOM 6 H1 URA 1 0.893 -1.712 1.150 1.00 0.00 +ATOM 7 H2 URA 1 2.896 0.751 -0.346 1.00 0.00 +ATOM 8 H3 URA 1 2.892 -0.726 0.551 1.00 0.00 +TER +END diff --git a/examples/larutan/UreaAir/urea/chrgfile b/examples/larutan/UreaAir/urea/chrgfile new file mode 100644 index 0000000..e51f3a2 Binary files /dev/null and b/examples/larutan/UreaAir/urea/chrgfile differ diff --git a/examples/larutan/UreaAir/urea/cmmd.engrad b/examples/larutan/UreaAir/urea/cmmd.engrad new file mode 100644 index 0000000..fc59ff2 --- /dev/null +++ b/examples/larutan/UreaAir/urea/cmmd.engrad @@ -0,0 +1,46 @@ +# +# Number of atoms +# + 8 +# +# The current total energy in Eh +# + -14.097128392560 +# +# The current gradient in Eh/bohr +# + -0.000272036323 + 0.000402617899 + -0.000244715406 + 0.000139642909 + -0.000206679934 + 0.000125606780 + -0.000009347899 + -0.000222024078 + 0.000134789753 + 0.000229724559 + -0.000103957646 + 0.000063315900 + 0.000012660989 + 0.000087321167 + -0.000053009528 + -0.000037090178 + -0.000012623913 + 0.000007731580 + -0.000094845978 + 0.000034284075 + -0.000020863306 + 0.000031291920 + 0.000021062431 + -0.000012855774 +# +# The atomic numbers and current coordinates in Bohr +# + 6 1.9315514 0.1325507 0.1280453 + 8 0.7887842 1.8241781 -0.8996505 + 7 0.7520129 -1.8277299 1.3189632 + 7 4.5077090 0.0254276 0.1931099 + 1 -1.1432841 -1.8439334 1.3288039 + 1 1.6883495 -3.2346637 2.1736888 + 1 5.4717772 1.4201240 -0.6541824 + 1 5.4652006 -1.3710499 1.0415233 diff --git a/examples/larutan/UreaAir/urea/cmmd.gbw b/examples/larutan/UreaAir/urea/cmmd.gbw new file mode 100644 index 0000000..9a95352 Binary files /dev/null and b/examples/larutan/UreaAir/urea/cmmd.gbw differ diff --git a/examples/larutan/UreaAir/urea/cmmd.in b/examples/larutan/UreaAir/urea/cmmd.in new file mode 100644 index 0000000..992142c --- /dev/null +++ b/examples/larutan/UreaAir/urea/cmmd.in @@ -0,0 +1,8 @@ +#CMMDE generated Orca input file +!DFTB3 +%pal + nprocs 1 +end + +*xyzfile 0 1 cmmd.xyz + diff --git a/examples/larutan/UreaAir/urea/cmmd.opt b/examples/larutan/UreaAir/urea/cmmd.opt new file mode 100644 index 0000000..a2bd419 --- /dev/null +++ b/examples/larutan/UreaAir/urea/cmmd.opt @@ -0,0 +1,404 @@ + +$orca_opt_file + +$trust + 0.300000000000 + +$epredict + 0.000000000000 + +$ediffsc + 1000.000000000000 + +$ctyp + 3 + +$coordinates + 5 24 + 1.94169360 0.11754097 0.13715632 0.78826146 1.82494632 -0.90011435 + 0.77996556 -1.81646145 1.31211244 4.48231701 0.01037460 0.20225739 + -1.12984836 -1.81742521 1.31269826 1.71362256 -3.23005219 2.17089849 + 5.43819718 1.42343621 -0.65618850 5.44789147 -1.38745582 1.05148142 + + 1.93999176 0.12006198 0.13563527 0.79229786 1.81897299 -0.89648763 + 0.75375652 -1.82861967 1.31950089 4.50774031 0.02369481 0.19416704 + -1.14311174 -1.82834508 1.31932816 1.67670147 -3.24236712 2.17837722 + 5.45589238 1.42779348 -0.65884200 5.47883192 -1.36628798 1.03862250 + + 1.93673768 0.12487504 0.13270647 0.79254856 1.81860464 -0.89626360 + 0.74912697 -1.83005134 1.32037016 4.51150426 0.02640524 0.19251903 + -1.14590204 -1.83458282 1.32312181 1.67510460 -3.24211104 2.17821963 + 5.46360999 1.42673944 -0.65819947 5.47937047 -1.36497575 1.03782744 + + 1.93409921 0.12878060 0.13033627 0.79103377 1.82084768 -0.89762704 + 0.74996316 -1.82931285 1.31992263 4.51033760 0.02615517 0.19267064 + -1.14512721 -1.83895456 1.32577746 1.68050890 -3.23911545 2.17639752 + 5.46765252 1.42397888 -0.65652407 5.47363253 -1.36747606 1.03934807 + + 1.93197252 0.13192698 0.12842308 0.78928797 1.82343244 -0.89919731 + 0.75158830 -1.82817586 1.31923276 4.50837274 0.02551974 0.19305498 + -1.14367285 -1.84275725 1.32808957 1.68658349 -3.23575385 2.17435285 + 5.47077971 1.42100039 -0.65471402 5.46718861 -1.37028917 1.04105954 + + +# redundant internal coordinates +# nbonds nangles ndihedrals nimpropers ncartesians +# bond definitions A B +# angle definitions A B C +# dihedral definitions A B C D +# improper torsion definitions A B C D +# cartesian definitions A x/y/z +$redundant_internals + 7 9 8 0 0 + 1 0 0 + 2 0 0 + 3 0 0 + 4 2 0 + 5 2 0 + 6 3 0 + 7 3 0 + 1 0 2 0 0 + 2 0 3 0 0 + 1 0 3 0 0 + 4 2 5 0 0 + 0 2 5 0 0 + 0 2 4 0 0 + 0 3 6 0 0 + 6 3 7 0 0 + 0 3 7 0 0 + 5 2 0 3 0 + 5 2 0 1 0 + 4 2 0 3 0 + 4 2 0 1 0 + 6 3 0 2 0 + 7 3 0 1 0 + 6 3 0 1 0 + 7 3 0 2 0 +$energies + 5 + -14.0962678026700008 + -14.0970597809699996 + -14.0971165112999994 + -14.0971251492099992 + -14.0971280209999996 + +$gradients + 5 24 + 0.0124064395201220 -0.0183629809406140 0.0111545502283720 -0.0059855333457157 + 0.0088592063492978 -0.0053815447485582 0.0151927158242560 0.0119571073923010 + -0.0072639864146298 -0.0197104745327970 -0.0052677298053028 0.0032005309099900 + -0.0056071151576105 0.0013320495921474 -0.0008092412113712 0.0016171703394201 + -0.0014251441379784 0.0008659301299371 0.0014526644658170 0.0048154125883636 + -0.0029253516623751 0.0006341328865079 -0.0019079210382145 0.0011591127686350 + + 0.0047197404278273 -0.0069848241759296 0.0042438502024259 -0.0028262066503865 + 0.0041827421194001 -0.0025412597980767 0.0020636268949182 0.0022957427761832 + -0.0013948574542289 -0.0033578270371314 -0.0003800327382597 0.0002308484312470 + -0.0005245027895501 0.0003718301879360 -0.0002259357648786 -0.0000151778805250 + -0.0000472757943389 0.0000287680689723 -0.0001148738301215 0.0005743498320380 + -0.0003489582854064 0.0000552208649689 -0.0000125322070293 0.0000075445999455 + + 0.0012611982302469 -0.0018662392552285 0.0011334746805254 -0.0005933773678903 + 0.0008781018659882 -0.0005333351355204 -0.0004273700766035 0.0003541661107759 + -0.0002151673914348 -0.0001450341050954 0.0004932963110296 -0.0002995369193999 + 0.0001581907308010 0.0001592419645590 -0.0000967300811886 -0.0000937193543421 + -0.0000336331517971 0.0000205019159725 -0.0002406612264330 -0.0000373364688984 + 0.0000226706927185 0.0000807731693164 0.0000524026235713 -0.0000318777616727 + + 0.0001285495942316 -0.0001898906866553 0.0001154981268116 0.0000201755781197 + -0.0000299978921931 0.0000181723238733 -0.0003962244325640 -0.0001111373502438 + 0.0000673969850854 0.0003108034726999 0.0002377311784797 -0.0001443519112713 + 0.0001040955522185 0.0001168297096452 -0.0000709643290635 -0.0000660760305489 + -0.0000358284604167 0.0000218163543884 -0.0001705523155025 -0.0000185795221904 + 0.0000112511824459 0.0000692285813456 0.0000308730235744 -0.0000188187322698 + + -0.0002720363234366 0.0004026178989410 -0.0002447154058129 0.0001396429094750 + -0.0002066799342454 0.0001256067802060 -0.0000093478986893 -0.0002220240782032 + 0.0001347897529463 0.0002297245585143 -0.0001039576458133 0.0000633158998816 + 0.0000126609894649 0.0000873211665634 -0.0000530095281632 -0.0000370901778359 + -0.0000126239131428 0.0000077315800728 -0.0000948459777485 0.0000342840750079 + -0.0000208633055909 0.0000312919202561 0.0000210624308924 -0.0000128557735398 + + +$redundant_coords + 5 24 + 2.3068526625948373 2.5437176082867450 2.5437157973558677 1.9098142557450251 + 1.8993334658102825 1.9098113446679139 1.8993276134982133 2.1437033706632467 + 1.9957697126116427 2.1437122238775248 2.0840984690037527 2.1534123645022514 + 2.0456744736686110 2.0456701850053367 2.0841055701747306 2.1534095518594198 + -0.0000016309233118 -3.1415865611419926 -3.1415908694930779 0.0000095074678272 + -3.1415798055591382 3.1415796486828547 0.0000051246154337 -0.0000052814917174 + + 2.2953817912386270 2.5702241184112848 2.5702228021475890 1.8968682838657689 + 1.8942486110463095 1.8968684305420911 1.8942481649790468 2.1382734010761406 + 2.0066333584119804 2.1382785476837740 2.0798884565715121 2.1529525515019658 + 2.0503442990912877 2.0503414183641255 2.0798939906150298 2.1529498980803821 + 0.0000019838031294 3.1415905180554637 -3.1415847600957947 0.0000037741565398 + -3.1415869180017855 3.1415856887380813 0.0000098549389800 -0.0000110842026842 + + 2.2883767367399215 2.5773438610641430 2.5773429710451388 1.8950364267868915 + 1.8940044531622109 1.8950364531816832 1.8940043246988831 2.1391099355617915 + 2.0049630760671113 2.1391122955502984 2.0788263882840994 2.1518814551372270 + 2.0524774637427425 2.0524758480437830 2.0788301425848550 2.1518793163948153 + -0.0000016651639790 3.1415919100350638 -3.1415882685768244 0.0000053066222187 + -3.1415835891867290 3.1415816050280641 0.0000081427924254 -0.0000101269510901 + + 2.2861317078704615 2.5790354500985284 2.5790350459782783 1.8951239421302015 + 1.8939398101895921 1.8951239095256367 1.8939397580563431 2.1409681971483816 + 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0.309537 0.509520 0.000000 0.000000 0.000000 + 23 0.000000 0.000000 0.000000 -0.000003 -0.327581 -0.539191 + diff --git a/examples/larutan/UreaAir/urea/cmmd.out b/examples/larutan/UreaAir/urea/cmmd.out new file mode 100644 index 0000000..21f19f9 --- /dev/null +++ b/examples/larutan/UreaAir/urea/cmmd.out @@ -0,0 +1,143 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ###### ,####, + ## ## ## ,#' ## #' '# # #' '# + ## ## ####### ## ,######, #####, # # + '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# + '#######' ## ## '#######' #' '# #####' # '####' + + + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship and core code : Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 5.0.2 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Marcus Kettner : VPT2 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : Initial AUTO-CI + Lucas Lang : DCDCAS + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, + C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT + MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, + LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, + nearIR, NL-DFT gradient (VV10), updates on ESD, + ML-optimized integration grids + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 5.1.0 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED + Core in use : SkylakeX + Copyright (c) 2011-2014, The OpenBLAS Project + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + INPUT ERROR + UNRECOGNIZED OR DUPLICATED KEYWORD(S) IN SIMPLE INPUT LINE + DFTB3 + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +[file orca_main/maininp4.cpp, line 11068]: + diff --git a/examples/larutan/UreaAir/urea/cmmd.xtbrestart b/examples/larutan/UreaAir/urea/cmmd.xtbrestart new file mode 100644 index 0000000..45c96a8 Binary files /dev/null and b/examples/larutan/UreaAir/urea/cmmd.xtbrestart differ diff --git a/examples/larutan/UreaAir/urea/cmmd.xyz b/examples/larutan/UreaAir/urea/cmmd.xyz new file mode 100644 index 0000000..beb054e --- /dev/null +++ b/examples/larutan/UreaAir/urea/cmmd.xyz @@ -0,0 +1,10 @@ +8 +Coordinates from ORCA-job cmmd + C 1.02213296500380 0.07014278486889 0.06775864316728 + O 0.41740659500897 0.96531346363949 -0.47607454476640 + N 0.39794806564491 -0.96719298830631 0.69796525772907 + N 2.38537685928664 0.01345569832444 0.10218933465454 + H -0.60499988853539 -0.97576755115131 0.70317273102663 + H 0.89343604909488 -1.71171032486388 1.15026658107869 + H 2.89553975989850 0.75149727178454 -0.34617842039542 + H 2.89205959459769 -0.72552835429588 0.55115041750561 diff --git a/examples/larutan/UreaAir/urea/cmmd_property.txt b/examples/larutan/UreaAir/urea/cmmd_property.txt new file mode 100644 index 0000000..8f1a67f --- /dev/null +++ b/examples/larutan/UreaAir/urea/cmmd_property.txt @@ -0,0 +1,6 @@ +------------------------------------------------------------- +----------------------- !PROPERTIES! ------------------------ +------------------------------------------------------------- +# ------------------------------------------------------------- +----------------------- !GEOMETRIES! ------------------------ +# ------------------------------------------------------------- diff --git a/examples/larutan/UreaAir/urea/cmmd_trj.xyz b/examples/larutan/UreaAir/urea/cmmd_trj.xyz new file mode 100644 index 0000000..65f6e0a --- /dev/null +++ b/examples/larutan/UreaAir/urea/cmmd_trj.xyz @@ -0,0 +1,60 @@ +8 +Coordinates from ORCA-job cmmd E -14.096267802670 + C 1.027500 0.062200 0.072580 + O 0.417130 0.965720 -0.476320 + N 0.412740 -0.961230 0.694340 + N 2.371940 0.005490 0.107030 + H -0.597890 -0.961740 0.694650 + H 0.906810 -1.709270 1.148790 + H 2.877770 0.753250 -0.347240 + H 2.882900 -0.734210 0.556420 +8 +Coordinates from ORCA-job cmmd E -14.097059780970 + C 1.026599 0.063534 0.071775 + O 0.419266 0.962559 -0.474401 + N 0.398871 -0.967664 0.698250 + N 2.385393 0.012539 0.102749 + H -0.604909 -0.967519 0.698158 + H 0.887272 -1.715787 1.152748 + H 2.887134 0.755556 -0.348644 + H 2.899273 -0.723008 0.549615 +8 +Coordinates from ORCA-job cmmd E -14.097116511300 + C 1.024877 0.066081 0.070225 + O 0.419399 0.962364 -0.474282 + N 0.396421 -0.968421 0.698710 + N 2.387385 0.013973 0.101877 + H -0.606385 -0.970819 0.700166 + H 0.886427 -1.715651 1.152664 + H 2.891218 0.754998 -0.348304 + H 2.899558 -0.722314 0.549195 +8 +Coordinates from ORCA-job cmmd E -14.097125149210 + C 1.023481 0.068148 0.068971 + O 0.418597 0.963551 -0.475004 + N 0.396863 -0.968031 0.698473 + N 2.386768 0.013841 0.101957 + H -0.605975 -0.973133 0.701571 + H 0.889287 -1.714066 1.151700 + H 2.893357 0.753537 -0.347418 + H 2.896522 -0.723637 0.549999 +8 +Coordinates from ORCA-job cmmd E -14.097128021000 + C 1.022356 0.069813 0.067959 + O 0.417673 0.964919 -0.475835 + N 0.397723 -0.967429 0.698108 + N 2.385728 0.013504 0.102160 + H -0.605206 -0.975145 0.702795 + H 0.892502 -1.712287 1.150618 + H 2.895012 0.751961 -0.346460 + H 2.893112 -0.725126 0.550905 +8 +Coordinates from ORCA-job cmmd E -14.097128392560 + C 1.022133 0.070143 0.067759 + O 0.417407 0.965313 -0.476075 + N 0.397948 -0.967193 0.697965 + N 2.385377 0.013456 0.102189 + H -0.605000 -0.975768 0.703173 + H 0.893436 -1.711710 1.150267 + H 2.895540 0.751497 -0.346178 + H 2.892060 -0.725528 0.551150 diff --git a/examples/larutan/UreaAir/urea/dftb.inp b/examples/larutan/UreaAir/urea/dftb.inp new file mode 100644 index 0000000..555c2f9 --- /dev/null +++ b/examples/larutan/UreaAir/urea/dftb.inp @@ -0,0 +1,26 @@ +DC=FALSE +SCC=(THIRDFULL=TRUE DAMPXH=TRUE DAMPXHZETA=4.0 LC=false ECONV=1e-06 DCONV=1e-06) +OPT=(MAXITER=1000 OPTTYPE=1) + +DCDFTB input generated from CMMDE code + +4 +O 2 -0.1575 +O-O.skf O-N.skf O-C.skf O-H.skf +N 2 -0.1535 +N-O.skf N-N.skf N-C.skf N-H.skf +C 2 -0.1492 +C-O.skf C-N.skf C-C.skf C-H.skf +H 1 -0.1857 +H-O.skf H-N.skf H-C.skf H-H.skf + +8 0 1 +C 1.02750 0.06220 0.07258 +O 0.41713 0.96572 -0.47632 +N 0.41274 -0.96123 0.69434 +N 2.37194 0.00549 0.10703 +H -0.59789 -0.96174 0.69465 +H 0.90681 -1.70927 1.14879 +H 2.87777 0.75325 -0.34724 +H 2.88290 -0.73421 0.55642 + diff --git a/examples/larutan/UreaAir/urea/geom.smi b/examples/larutan/UreaAir/urea/geom.smi new file mode 100644 index 0000000..9ba6fd0 --- /dev/null +++ b/examples/larutan/UreaAir/urea/geom.smi @@ -0,0 +1 @@ +C(=O)(N)N diff --git a/examples/larutan/UreaAir/urea/geom.xyz b/examples/larutan/UreaAir/urea/geom.xyz new file mode 100644 index 0000000..229bde7 --- /dev/null +++ b/examples/larutan/UreaAir/urea/geom.xyz @@ -0,0 +1,10 @@ +8 + +C 1.02239 0.04254 0.08466 +O 0.41209 0.95254 -0.45320 +N 0.40972 -0.98915 0.69444 +N 2.36659 -0.01654 0.11958 +H -0.60100 -0.99244 0.69639 +H 0.90581 -1.74231 1.13959 +H 2.87526 0.73534 -0.32483 +H 2.87621 -0.76297 0.56076 diff --git a/examples/larutan/UreaAir/urea/leap.log b/examples/larutan/UreaAir/urea/leap.log new file mode 100644 index 0000000..7895c3c --- /dev/null +++ b/examples/larutan/UreaAir/urea/leap.log @@ -0,0 +1,1491 @@ +log started: Thu Apr 28 10:58:57 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib + Creating URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Thu Apr 28 11:03:11 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Thu Apr 28 11:05:24 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Thu Apr 28 11:07:08 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Thu Apr 28 22:34:15 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Thu Apr 28 22:38:29 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Thu Apr 28 22:42:23 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Thu Apr 28 22:58:49 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Thu Apr 28 23:00:58 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Thu Apr 28 23:05:06 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. diff --git a/examples/larutan/UreaAir/urea/run.sh b/examples/larutan/UreaAir/urea/run.sh new file mode 100644 index 0000000..f72e163 --- /dev/null +++ b/examples/larutan/UreaAir/urea/run.sh @@ -0,0 +1,10 @@ +#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export LD_LIBRARY_PATH=/home/adit/opt/openmpi411/lib:$LD_LIBRARY_PATH +export PATH=/home/adit/opt/openmpi411/bin:$PATH +export OMP_NUM_THREADS=1 +cd $PWD +$ORCA_COMMAND cmmd.in > cmmd.out --oversubscribe diff --git a/examples/larutan/UreaAir/urea/run_babel.sh b/examples/larutan/UreaAir/urea/run_babel.sh new file mode 100644 index 0000000..0d5d00e --- /dev/null +++ b/examples/larutan/UreaAir/urea/run_babel.sh @@ -0,0 +1,8 @@ +#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export OMP_NUM_THREADS=1 +cd $PWD +obabel geom.smi -O geom.xyz --gen3d diff --git a/examples/larutan/UreaAir/urea/slurm-2584.out b/examples/larutan/UreaAir/urea/slurm-2584.out new file mode 100644 index 0000000..b7d75ac --- /dev/null +++ b/examples/larutan/UreaAir/urea/slurm-2584.out @@ -0,0 +1 @@ +1 molecule converted diff --git a/examples/larutan/UreaAir/urea/slurm-2585.out b/examples/larutan/UreaAir/urea/slurm-2585.out new file mode 100644 index 0000000..e69de29 diff --git a/examples/larutan/UreaAir/urea/slurm-2589.out b/examples/larutan/UreaAir/urea/slurm-2589.out new file mode 100644 index 0000000..b7d75ac --- /dev/null +++ b/examples/larutan/UreaAir/urea/slurm-2589.out @@ -0,0 +1 @@ +1 molecule converted diff --git a/examples/larutan/UreaAir/urea/slurm-2590.out b/examples/larutan/UreaAir/urea/slurm-2590.out new file mode 100644 index 0000000..bdd08fc --- /dev/null +++ b/examples/larutan/UreaAir/urea/slurm-2590.out @@ -0,0 +1 @@ +mv: cannot stat 'traject': No such file or directory diff --git a/examples/larutan/UreaAir/urea/slurm-2591.out b/examples/larutan/UreaAir/urea/slurm-2591.out new file mode 100644 index 0000000..fe6ae32 --- /dev/null +++ b/examples/larutan/UreaAir/urea/slurm-2591.out @@ -0,0 +1,2 @@ +[file orca_main/maininp4.cpp, line 11068]: + diff --git a/examples/larutan/UreaAir/urea/sqm.in b/examples/larutan/UreaAir/urea/sqm.in new file mode 100644 index 0000000..7a00642 --- /dev/null +++ b/examples/larutan/UreaAir/urea/sqm.in @@ -0,0 +1,14 @@ +Run semi-empirical minimization + &qmmm + qm_theory='AM1', grms_tol=0.0005, + scfconv=1.d-10, ndiis_attempts=700, qmcharge=0, + / + 6 C 1.0220 0.0700 0.0680 + 8 O 0.4170 0.9650 -0.4760 + 7 N 0.3980 -0.9670 0.6980 + 7 N1 2.3850 0.0130 0.1020 + 1 H -0.6050 -0.9760 0.7030 + 1 H1 0.8930 -1.7120 1.1500 + 1 H2 2.8960 0.7510 -0.3460 + 1 H3 2.8920 -0.7260 0.5510 + diff --git a/examples/larutan/UreaAir/urea/sqm.out b/examples/larutan/UreaAir/urea/sqm.out new file mode 100644 index 0000000..48d0971 --- /dev/null +++ b/examples/larutan/UreaAir/urea/sqm.out @@ -0,0 +1,120 @@ + -------------------------------------------------------- + AMBER SQM VERSION 19 + + By + Ross C. Walker, Michael F. Crowley, Scott Brozell, + Tim Giese, Andreas W. Goetz, + Tai-Sung Lee and David A. Case + + -------------------------------------------------------- + + +-------------------------------------------------------------------------------- + QM CALCULATION INFO +-------------------------------------------------------------------------------- + +| QMMM: Citation for AMBER QMMM Run: +| QMMM: R.C. Walker, M.F. Crowley and D.A. Case, J. COMP. CHEM. 29:1019, 2008 + +QMMM: SINGLET STATE CALCULATION +QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 12 + +| QMMM: *** Selected Hamiltonian *** +| QMMM: AM1 + +| QMMM: *** Parameter sets in use *** +| QMMM: C : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) +| QMMM: O : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) +| QMMM: N : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) +| QMMM: H : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) + +| QMMM: *** SCF convergence criteria *** +| QMMM: Energy change : 0.1D-09 kcal/mol +| QMMM: Error matrix |FP-PF| : 0.1D+00 au +| QMMM: Density matrix change : 0.5D-06 +| QMMM: Maximum number of SCF cycles : 1000 + +| QMMM: *** Diagonalization Routine Information *** +| QMMM: Pseudo diagonalizations are allowed. +| QMMM: Auto diagonalization routine selection is in use. +| QMMM: +| QMMM: Timing diagonalization routines: +| QMMM: norbs = 20 +| QMMM: diag iterations used for timing = 20 +| QMMM: +| QMMM: Internal diag routine = 0.001586 seconds +| QMMM: Dspev diag routine = 0.002075 seconds +| QMMM: Dspevd diag routine = 0.001999 seconds +| QMMM: Dspevx diag routine = 0.007513 seconds +| QMMM: Dsyev diag routine = 0.001929 seconds +| QMMM: Dsyevd diag routine = 0.001948 seconds +| QMMM: Dsyevr diag routine = 0.002415 seconds +| QMMM: +| QMMM: Pseudo diag routine = 0.000215 seconds +| QMMM: +| QMMM: Using internal diagonalization routine (diag_routine=1). + + QMMM: QM Region Cartesian Coordinates (*=link atom) + QMMM: QM_NO. MM_NO. ATOM X Y Z + QMMM: 1 1 C 1.0220 0.0700 0.0680 + QMMM: 2 2 O 0.4170 0.9650 -0.4760 + QMMM: 3 3 N 0.3980 -0.9670 0.6980 + QMMM: 4 4 N 2.3850 0.0130 0.1020 + QMMM: 5 5 H -0.6050 -0.9760 0.7030 + QMMM: 6 6 H 0.8930 -1.7120 1.1500 + QMMM: 7 7 H 2.8960 0.7510 -0.3460 + QMMM: 8 8 H 2.8920 -0.7260 0.5510 + +-------------------------------------------------------------------------------- + RESULTS +-------------------------------------------------------------------------------- + + iter sqm energy rms gradient + ---- ------------------- ----------------------- +xmin 10 -44.2042 kcal/mol 1.4133 kcal/(mol*A) +xmin 20 -44.9436 kcal/mol 0.6929 kcal/(mol*A) +xmin 30 -44.9570 kcal/mol 0.0128 kcal/(mol*A) +xmin 40 -44.9570 kcal/mol 0.0009 kcal/(mol*A) + ... geometry converged ! + + Final MO eigenvalues (eV): + -39.2549 -34.3125 -33.2840 -22.3312 -18.7079 -18.5034 -16.0576 -15.2042 + -15.2036 -11.3580 -10.9180 -10.6247 1.5705 1.9352 3.4710 5.1127 + 5.2857 5.3752 6.3604 7.2003 + + Heat of formation = -44.95702535 kcal/mol ( -1.94948291 eV) + + Total SCF energy = -21172.22001634 kcal/mol ( -918.09635386 eV) + Electronic energy = -58014.07109446 kcal/mol ( -2515.67889920 eV) + Core-core repulsion = 36841.85107812 kcal/mol ( 1597.58254534 eV) + + Atomic Charges for Step 1 : + Atom Element Mulliken Charge + 1 C 0.353 + 2 O -0.400 + 3 N -0.402 + 4 N -0.402 + 5 H 0.222 + 6 H 0.203 + 7 H 0.222 + 8 H 0.203 + Total Mulliken Charge = -0.000 + + X Y Z TOTAL + QM DIPOLE 1.787 -2.634 1.695 3.606 + + Final Structure + + QMMM: QM Region Cartesian Coordinates (*=link atom) + QMMM: QM_NO. MM_NO. ATOM X Y Z + QMMM: 1 1 C 1.0598 0.0126 0.0905 + QMMM: 2 2 O 0.4377 0.9298 -0.4998 + QMMM: 3 3 N 0.3608 -1.0898 0.6042 + QMMM: 4 4 N 2.4528 0.0917 0.2352 + QMMM: 5 5 H -0.6237 -0.9582 0.6531 + QMMM: 6 6 H 0.7633 -1.5996 1.3528 + QMMM: 7 7 H 2.8816 0.7795 -0.3410 + QMMM: 8 8 H 2.9657 -0.7480 0.3551 + + --------- Calculation Completed ---------- + diff --git a/examples/larutan/UreaAir/urea/sqm.pdb b/examples/larutan/UreaAir/urea/sqm.pdb new file mode 100644 index 0000000..9deb82f --- /dev/null +++ b/examples/larutan/UreaAir/urea/sqm.pdb @@ -0,0 +1,8 @@ +ATOM 1 C URA 1 1.060 0.013 0.090 1.00 0.00 C +ATOM 2 O URA 1 0.438 0.930 -0.500 1.00 0.00 O +ATOM 3 N URA 1 0.361 -1.090 0.604 1.00 0.00 N +ATOM 4 N1 URA 1 2.453 0.092 0.235 1.00 0.00 N +ATOM 5 H URA 1 -0.624 -0.958 0.653 1.00 0.00 H +ATOM 6 H1 URA 1 0.763 -1.600 1.353 1.00 0.00 H +ATOM 7 H2 URA 1 2.882 0.779 -0.341 1.00 0.00 H +ATOM 8 H3 URA 1 2.966 -0.748 0.355 1.00 0.00 H diff --git a/examples/larutan/UreaAir/urea/tleap.in b/examples/larutan/UreaAir/urea/tleap.in new file mode 100644 index 0000000..0abd143 --- /dev/null +++ b/examples/larutan/UreaAir/urea/tleap.in @@ -0,0 +1,10 @@ + + source leaprc.gaff + URA = loadmol2 urea_mod.mol2 + loadamberparams urea.frcmod + check URA + saveoff URA URA.lib + saveamberparm URA URA.parmtop URA.inpcrd + savepdb URA URA_gaff.pdb + quit + diff --git a/examples/larutan/UreaAir/urea/urea.frcmod b/examples/larutan/UreaAir/urea/urea.frcmod new file mode 100644 index 0000000..04b8677 --- /dev/null +++ b/examples/larutan/UreaAir/urea/urea.frcmod @@ -0,0 +1,18 @@ +Remark line goes here +MASS + +BOND + +ANGLE +n -c2-o 75.099 117.460 Calculated with empirical approach for n-c2-o + +DIHE + +IMPROPER +n -n -c2-o 1.1 180.0 2.0 Using the default value +c2-hn-n -hn 1.1 180.0 2.0 Using the default value + +NONBON + + + diff --git a/examples/larutan/UreaAir/urea/urea.mol2 b/examples/larutan/UreaAir/urea/urea.mol2 new file mode 100644 index 0000000..f139236 --- /dev/null +++ b/examples/larutan/UreaAir/urea/urea.mol2 @@ -0,0 +1,26 @@ +@MOLECULE +URA + 8 7 1 0 0 +SMALL +bcc + + +@ATOM + 1 C 1.0220 0.0700 0.0680 c2 1 URA 0.353000 + 2 O 0.4170 0.9650 -0.4760 o 1 URA -0.400000 + 3 N 0.3980 -0.9670 0.6980 n 1 URA -0.402000 + 4 N1 2.3850 0.0130 0.1020 n 1 URA -0.402000 + 5 H -0.6050 -0.9760 0.7030 hn 1 URA 0.212500 + 6 H1 0.8930 -1.7120 1.1500 hn 1 URA 0.212500 + 7 H2 2.8960 0.7510 -0.3460 hn 1 URA 0.212500 + 8 H3 2.8920 -0.7260 0.5510 hn 1 URA 0.212500 +@BOND + 1 1 2 1 + 2 1 3 1 + 3 1 4 1 + 4 3 5 1 + 5 3 6 1 + 6 4 7 1 + 7 4 8 1 +@SUBSTRUCTURE + 1 URA 1 TEMP 0 **** **** 0 ROOT diff --git a/examples/larutan/UreaAir/urea/urea.pdb b/examples/larutan/UreaAir/urea/urea.pdb new file mode 100644 index 0000000..baf7653 --- /dev/null +++ b/examples/larutan/UreaAir/urea/urea.pdb @@ -0,0 +1,20 @@ +COMPND Coordinates from ORCA-job cmmd +AUTHOR GENERATED BY OPEN BABEL 3.1.0 +HETATM 1 C URA 1 1.022 0.070 0.068 1.00 0.00 C +HETATM 2 O URA 1 0.417 0.965 -0.476 1.00 0.00 O +HETATM 3 N URA 1 0.398 -0.967 0.698 1.00 0.00 N +HETATM 4 N URA 1 2.385 0.013 0.102 1.00 0.00 N +HETATM 5 H URA 1 -0.605 -0.976 0.703 1.00 0.00 H +HETATM 6 H URA 1 0.893 -1.712 1.150 1.00 0.00 H +HETATM 7 H URA 1 2.896 0.751 -0.346 1.00 0.00 H +HETATM 8 H URA 1 2.892 -0.726 0.551 1.00 0.00 H +#CONECT 1 2 2 4 3 +#CONECT 2 1 1 +#CONECT 3 1 5 6 +#CONECT 4 7 1 8 +#CONECT 5 3 +#CONECT 6 3 +#CONECT 7 4 +#CONECT 8 4 +MASTER 0 0 0 0 0 0 0 0 8 0 8 0 +END diff --git a/examples/larutan/UreaAir/urea/urea_mod.mol2 b/examples/larutan/UreaAir/urea/urea_mod.mol2 new file mode 100644 index 0000000..f139236 --- /dev/null +++ b/examples/larutan/UreaAir/urea/urea_mod.mol2 @@ -0,0 +1,26 @@ +@MOLECULE +URA + 8 7 1 0 0 +SMALL +bcc + + +@ATOM + 1 C 1.0220 0.0700 0.0680 c2 1 URA 0.353000 + 2 O 0.4170 0.9650 -0.4760 o 1 URA -0.400000 + 3 N 0.3980 -0.9670 0.6980 n 1 URA -0.402000 + 4 N1 2.3850 0.0130 0.1020 n 1 URA -0.402000 + 5 H -0.6050 -0.9760 0.7030 hn 1 URA 0.212500 + 6 H1 0.8930 -1.7120 1.1500 hn 1 URA 0.212500 + 7 H2 2.8960 0.7510 -0.3460 hn 1 URA 0.212500 + 8 H3 2.8920 -0.7260 0.5510 hn 1 URA 0.212500 +@BOND + 1 1 2 1 + 2 1 3 1 + 3 1 4 1 + 4 3 5 1 + 5 3 6 1 + 6 4 7 1 + 7 4 8 1 +@SUBSTRUCTURE + 1 URA 1 TEMP 0 **** **** 0 ROOT diff --git a/examples/larutan/UreaAir/water/ANTECHAMBER_AC.AC b/examples/larutan/UreaAir/water/ANTECHAMBER_AC.AC new file mode 100644 index 0000000..4503c9c --- /dev/null +++ b/examples/larutan/UreaAir/water/ANTECHAMBER_AC.AC @@ -0,0 +1,7 @@ +CHARGE 0.00 ( 0 ) +Formula: H2 O1 +ATOM 1 O SLV 1 1.060 -0.069 -0.043 0.000000 oh +ATOM 2 H SLV 0 2.019 -0.050 -0.042 0.000000 ho +ATOM 3 H1 SLV 0 0.758 0.840 0.014 0.000000 ho +BOND 1 1 2 0 O H +BOND 2 1 3 0 O H1 diff --git a/examples/larutan/UreaAir/water/ANTECHAMBER_AC.AC0 b/examples/larutan/UreaAir/water/ANTECHAMBER_AC.AC0 new file mode 100644 index 0000000..a39ef50 --- /dev/null +++ b/examples/larutan/UreaAir/water/ANTECHAMBER_AC.AC0 @@ -0,0 +1,7 @@ +CHARGE 0.00 ( 0 ) +Formula: H2 O1 +ATOM 1 O SLV 1 1.060 -0.069 -0.043 0.000000 O +ATOM 2 H SLV 0 2.019 -0.050 -0.042 0.000000 H +ATOM 3 H1 SLV 0 0.758 0.840 0.014 0.000000 H +BOND 1 1 2 0 O H +BOND 2 1 3 0 O H1 diff --git a/examples/larutan/UreaAir/water/ANTECHAMBER_AM1BCC.AC b/examples/larutan/UreaAir/water/ANTECHAMBER_AM1BCC.AC new file mode 100644 index 0000000..1a5c6a9 --- /dev/null +++ b/examples/larutan/UreaAir/water/ANTECHAMBER_AM1BCC.AC @@ -0,0 +1,7 @@ +CHARGE 0.00 ( 0 ) +Formula: H2 O1 +ATOM 1 O SLV 1 1.060 -0.069 -0.043 -0.383000 31 +ATOM 2 H SLV 0 2.019 -0.050 -0.042 0.191000 91 +ATOM 3 H1 SLV 0 0.758 0.840 0.014 0.191000 91 +BOND 1 1 2 0 O H +BOND 2 1 3 0 O H1 diff --git a/examples/larutan/UreaAir/water/ANTECHAMBER_AM1BCC_PRE.AC b/examples/larutan/UreaAir/water/ANTECHAMBER_AM1BCC_PRE.AC new file mode 100644 index 0000000..c8db90d --- /dev/null +++ b/examples/larutan/UreaAir/water/ANTECHAMBER_AM1BCC_PRE.AC @@ -0,0 +1,7 @@ +CHARGE 0.00 ( 0 ) +Formula: H2 O1 +ATOM 1 O SLV 1 1.060 -0.069 -0.043 -0.383000 oh +ATOM 2 H SLV 0 2.019 -0.050 -0.042 0.191000 ho +ATOM 3 H1 SLV 0 0.758 0.840 0.014 0.191000 ho +BOND 1 1 2 0 O H +BOND 2 1 3 0 O H1 diff --git a/examples/larutan/UreaAir/water/ANTECHAMBER_BOND_TYPE.AC b/examples/larutan/UreaAir/water/ANTECHAMBER_BOND_TYPE.AC new file mode 100644 index 0000000..a39ef50 --- /dev/null +++ b/examples/larutan/UreaAir/water/ANTECHAMBER_BOND_TYPE.AC @@ -0,0 +1,7 @@ +CHARGE 0.00 ( 0 ) +Formula: H2 O1 +ATOM 1 O SLV 1 1.060 -0.069 -0.043 0.000000 O +ATOM 2 H SLV 0 2.019 -0.050 -0.042 0.000000 H +ATOM 3 H1 SLV 0 0.758 0.840 0.014 0.000000 H +BOND 1 1 2 0 O H +BOND 2 1 3 0 O H1 diff --git a/examples/larutan/UreaAir/water/ANTECHAMBER_BOND_TYPE.AC0 b/examples/larutan/UreaAir/water/ANTECHAMBER_BOND_TYPE.AC0 new file mode 100644 index 0000000..a39ef50 --- /dev/null +++ b/examples/larutan/UreaAir/water/ANTECHAMBER_BOND_TYPE.AC0 @@ -0,0 +1,7 @@ +CHARGE 0.00 ( 0 ) +Formula: H2 O1 +ATOM 1 O SLV 1 1.060 -0.069 -0.043 0.000000 O +ATOM 2 H SLV 0 2.019 -0.050 -0.042 0.000000 H +ATOM 3 H1 SLV 0 0.758 0.840 0.014 0.000000 H +BOND 1 1 2 0 O H +BOND 2 1 3 0 O H1 diff --git a/examples/larutan/UreaAir/water/ANTECHAMBER_GAS.AC b/examples/larutan/UreaAir/water/ANTECHAMBER_GAS.AC new file mode 100644 index 0000000..4503c9c --- /dev/null +++ b/examples/larutan/UreaAir/water/ANTECHAMBER_GAS.AC @@ -0,0 +1,7 @@ +CHARGE 0.00 ( 0 ) +Formula: H2 O1 +ATOM 1 O SLV 1 1.060 -0.069 -0.043 0.000000 oh +ATOM 2 H SLV 0 2.019 -0.050 -0.042 0.000000 ho +ATOM 3 H1 SLV 0 0.758 0.840 0.014 0.000000 ho +BOND 1 1 2 0 O H +BOND 2 1 3 0 O H1 diff --git a/examples/larutan/UreaAir/water/ANTECHAMBER_GAS_AT.AC b/examples/larutan/UreaAir/water/ANTECHAMBER_GAS_AT.AC new file mode 100644 index 0000000..c7a5847 --- /dev/null +++ b/examples/larutan/UreaAir/water/ANTECHAMBER_GAS_AT.AC @@ -0,0 +1,7 @@ +CHARGE 0.00 ( 0 ) +Formula: H2 O1 +ATOM 1 O SLV 1 1.060 -0.069 -0.043 0.000000 o3 +ATOM 2 H SLV 0 2.019 -0.050 -0.042 0.000000 h +ATOM 3 H1 SLV 0 0.758 0.840 0.014 0.000000 h +BOND 1 1 2 0 O H +BOND 2 1 3 0 O H1 diff --git a/examples/larutan/UreaAir/water/ATOMTYPE.INF b/examples/larutan/UreaAir/water/ATOMTYPE.INF new file mode 100644 index 0000000..add9b04 --- /dev/null +++ b/examples/larutan/UreaAir/water/ATOMTYPE.INF @@ -0,0 +1,29 @@ +==================================================================================== +-------------------------------ring property (I)------------------------------------ + +==================================================================================== +-------------------------------ring property (II)------------------------------------ + +==================================================================================== +-------------------------------ring property (III)----------------------------------- +atom[ 1] (O ) is not in any ring (nr[1]=1) +atom[ 2] (H ) is not in any ring (nr[2]=1) +atom[ 3] (H1 ) is not in any ring (nr[3]=1) + +==================================================================================== +-------------------------------aromatic property------------------------------------ + +==================================================================================== +-------------------------------electronic property---------------------------------- +atom [ 1] (O ) is an electron-withdrew atom +atom [ 2] (H ) is not an electron-withdrew atom +atom [ 3] (H1 ) is not an electron-withdrew atom + +==================================================================================== +--------------------------------connectivity property------------------------------- +atom[ 1] (O ) 2 H +atom[ 1] (O ) 3 H1 +atom[ 2] (H ) 1 O +atom[ 3] (H1 ) 1 O +----------------------------------------END----------------------------------------- + diff --git a/examples/larutan/UreaAir/water/H-H.skf b/examples/larutan/UreaAir/water/H-H.skf new file mode 100644 index 0000000..b52fec9 --- /dev/null +++ b/examples/larutan/UreaAir/water/H-H.skf @@ -0,0 +1,846 @@ +2.000000000000E-02, 550, 2 +0.0 0.0 -0.23860040, -0.04106143, 0.4195 0.4195 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3.076142441828529e-05 -8.208417374543154e-04 8.091253811487960e-03 -3.096913059998761e-02 +1.90000 1.95000 6.076330749291012e-06 -2.439848358054277e-04 3.445884221489834e-03 -1.689623072730800e-02 +1.95000 2.00000 3.797706718307116e-07 -2.611814411125418e-05 9.114496123936323e-04 -2.238508462306482e-02 3.336279241457987e-01 -2.046484624896709e+00 + + + H-H.skf + Maximilian Kubillus (kubillus@kit.edu) + 2015, Jan. 20 + H + c5aab1a95fc9619ea78071d63571ed22 + $Id: H-H.skf 4884 2015-07-21 11:47:07Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/H-H.skf $ + + + H + C + 2260d05de1ae3c3596c3bff20f8a27ef + trunk/skful/3ob + + + C + H + 017bfdd5f93a046298843df45fe906f4 + trunk/skful/3ob + + + H + N + 33252cbeb2343ea9d4cd6145820cc620 + trunk/skful/3ob + + + N + H + a9e0e17d96d1823527ca91340093e297 + trunk/skful/3ob + + + H + O + 06d5e2b4d70f25363c97f60ad9c4b2b8 + trunk/skful/3ob + + + O + H + e513d89b71e217d4669e8ae2676724d7 + trunk/skful/3ob + + + H + P + 987d0355ca7a0fda6d1b5224b8f91027 + trunk/skful/3ob + + + P + H + e983c68822a5ef24d76f2658a176ef1c + trunk/skful/3ob + + + H + S + ecf0c78984a409afaeb5282d9f607536 + trunk/skful/3ob + + + S + H + 79597bbc0055e41a35f4ade06b25bf5a + trunk/skful/3ob + + + H + Mg + e8886dfdc2f5774b1d143611290f8693 + trunk/skful/3ob + + + Mg + H + 5d44f44734c219178747ceb09a81b8c8 + trunk/skful/3ob + + + H + Zn + 2c29f99fccb7ee1142b96f760968eb5a + trunk/skful/3ob + + + Zn + H + 3e51deb7bff44294d6ee47c8431ef3c0 + trunk/skful/3ob + + + H + Na + c0413d976e2c382675ede472ded43d8d + trunk/skful/3ob + + + Na + H + 6b695f4a74967bc2b4ee56555aaf5d99 + trunk/skful/3ob + + + H + Ca + 4e8718bebd0578d720978a94929e0a70 + trunk/skful/3ob + + + Ca + H + f369bd368f31f5214bcd0d5cdba6c9c4 + trunk/skful/3ob + + + H + K + 8fec315d1f4b7f2e8e53d8666bc1b431 + trunk/skful/3ob + + + K + H + 1c7d72222a5327ddcb691f09de5e2568 + trunk/skful/3ob + + + H + F + 49054cc9f5fa8264c5096d1cc063672e + trunk/skful/3ob + + + F + H + e3bbf6a15ca5ef530453658f8210604e + trunk/skful/3ob + + + H + Cl + 657c5b42e8b53ae052440db9c2b097da + trunk/skful/3ob + + + Cl + H + c6564a9da6bc5c5f45f7197ed83135c8 + trunk/skful/3ob + + + H + Br + 1808d4799eb376b9f8690cba490b0561 + trunk/skful/3ob + + + Br + H + 79816f41928c48023fcc9561b4701d39 + trunk/skful/3ob + + + H + I + 2990fd7be18837a5a503ab804661eea4 + trunk/skful/3ob + + + I + H + 079def1d6651fdfb1a66ed213c8e20b8 + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 1s + no + 0.5 1.0 2.0 + 3 + 2.0 + 2.5 + 3.0 + -0.1857 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAir/water/H-O.skf b/examples/larutan/UreaAir/water/H-O.skf new file mode 100644 index 0000000..8fa9d60 --- /dev/null +++ b/examples/larutan/UreaAir/water/H-O.skf @@ -0,0 +1,725 @@ +2.000000000000E-02, 550 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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-2.190225836195113e-08 7.731387191755245e-07 -1.959419372104012e-05 2.991606470214968e-04 -1.857135493073565e-03 + + + H-O.skf + Maximilian Kubillus (kubillus@kit.edu) + 2015, Jan. 20 + H + O + 06d5e2b4d70f25363c97f60ad9c4b2b8 + $Id: H-O.skf 4884 2015-07-21 11:47:07Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/H-O.skf $ + + + H + c5aab1a95fc9619ea78071d63571ed22 + trunk/skful/3ob + + + O + a4ccee463dcef9092caa072542d6558e + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 1s + no + 0.5 1.0 2.0 + 3 + 2.0 + 2.5 + 3.0 + -0.1857 + + + 2s 2p + 0.50 1.26 3.17 8.00 + 3 + 2.0 + 6.0 + 2.5 2.5 + -0.1575 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAir/water/O-H.skf b/examples/larutan/UreaAir/water/O-H.skf new file mode 100644 index 0000000..8535606 --- /dev/null +++ b/examples/larutan/UreaAir/water/O-H.skf @@ -0,0 +1,725 @@ +2.000000000000E-02, 550 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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-2.190225836195113e-08 7.731387191755245e-07 -1.959419372104012e-05 2.991606470214968e-04 -1.857135493073565e-03 + + + O-H.skf + Maximilian Kubillus (kubillus@kit.edu) + 2015, Jan. 20 + O + H + e513d89b71e217d4669e8ae2676724d7 + $Id: O-H.skf 4884 2015-07-21 11:47:07Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/O-H.skf $ + + + O + a4ccee463dcef9092caa072542d6558e + trunk/skful/3ob + + + H + c5aab1a95fc9619ea78071d63571ed22 + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 2s 2p + no + 0.50 1.26 3.17 8.00 + 3 + 2.0 + 6.0 + 2.5 2.5 + -0.1575 + + + 1s + 0.5 1.0 2.0 + 3 + 2.0 + 2.5 + 3.0 + -0.1857 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAir/water/O-O.skf b/examples/larutan/UreaAir/water/O-O.skf new file mode 100644 index 0000000..ad73a05 --- /dev/null +++ b/examples/larutan/UreaAir/water/O-O.skf @@ -0,0 +1,784 @@ +2.000000000000E-02, 450, 2 +0.0 -0.33213167 -0.87883246, -0.05577610, 0.4954 0.4954 0.4954, 0.0 4.0 2.0 +16.01, 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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O + 9232ad9a082c55b1c6797f6db4ec899e + trunk/skful/3ob + + + O + H + e513d89b71e217d4669e8ae2676724d7 + trunk/skful/3ob + + + H + O + 06d5e2b4d70f25363c97f60ad9c4b2b8 + trunk/skful/3ob + + + O + N + fbc2d3208d1554b8ffec82d905e21e22 + trunk/skful/3ob + + + N + O + 4393701db615ce60d3e2c271004df6b7 + trunk/skful/3ob + + + O + P + 0256ed610f3849a28abd6696016a6c2b + trunk/skful/3ob + + + P + O + 4bfac94d6844f08f5da4a927541cda0d + trunk/skful/3ob + + + O + S + 6587501f0723a58acd9a98e6f1805420 + trunk/skful/3ob + + + S + O + 2b3f394b0afd1850d5e55b1187844347 + trunk/skful/3ob + + + O + Mg + 386c03adad1c8450b1a23495544eeb7f + trunk/skful/3ob + + + Mg + O + 1e3d37275a662ed087be7e33a04168a9 + trunk/skful/3ob + + + O + Zn + 4b1c634977a945f74f85adb6139f554f + trunk/skful/3ob + + + Zn + O + ffe028f4b9ba6f8eb252818dcb629bac + trunk/skful/3ob + + + O + Na + 094df3cca85949e380c565161300fe2f + trunk/skful/3ob + + + Na + O + 72c24059fd412fcf4e22ab68905b942e + trunk/skful/3ob + + + O + Ca + 89fddf8a7b04a23b0d1c0f0ab7ad10ec + trunk/skful/3ob + + + Ca + O + 8e5d5e5f7175c021000abe50e204e24e + trunk/skful/3ob + + + O + K + c1192cda1a9ba998c3b3b4a3f4ab4c63 + trunk/skful/3ob + + + K + O + 7962783e8497b5cb70d70d707c06bc0d + trunk/skful/3ob + + + O + F + 20d2e001e7174f3bddd8c170fa473289 + trunk/skful/3ob + + + F + O + cd04e114857cee1ce76b2db5f4841ad6 + trunk/skful/3ob + + + O + Cl + 9c9bc2811823212c69fe9efe7564bb3f + trunk/skful/3ob + + + Cl + O + bfa20d8b642422f295f40cd21d420424 + trunk/skful/3ob + + + O + Br + 1cfb90fae0ba68becf2501b81da460ff + trunk/skful/3ob + + + Br + O + 212008245d672556e17d05bb2e231e3e + trunk/skful/3ob + + + O + I + d0555655fdd940deee3d5f4a926f584a + trunk/skful/3ob + + + I + O + d66152de39fc3e6f77e3ee52e79b6e27 + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 2s 2p + no + 0.50 1.26 3.17 8.00 + 3 + 2.0 + 6.0 + 2.5 2.5 + -0.1575 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAir/water/chrgfile b/examples/larutan/UreaAir/water/chrgfile new file mode 100644 index 0000000..b9bf0ae --- /dev/null +++ b/examples/larutan/UreaAir/water/chrgfile @@ -0,0 +1 @@ +0ð‰ØÜ@¤,žøä?Úƒøä? \ No newline at end of file diff --git a/examples/larutan/UreaAir/water/cmmd.engrad b/examples/larutan/UreaAir/water/cmmd.engrad new file mode 100644 index 0000000..2b219ad --- /dev/null +++ b/examples/larutan/UreaAir/water/cmmd.engrad @@ -0,0 +1,26 @@ +# +# Number of atoms +# + 3 +# +# The current total energy in Eh +# + -5.070544447410 +# +# The current gradient in Eh/bohr +# + 0.000119650149 + 0.000169097466 + 0.000010744102 + -0.000276673954 + 0.000068538275 + 0.000004356294 + 0.000157023805 + -0.000237635741 + -0.000015100396 +# +# The atomic numbers and current coordinates in Bohr +# + 8 2.0038506 -0.1296912 -0.0820590 + 1 3.8161227 -0.0942715 -0.0798168 + 1 1.4332302 1.5873057 0.0270438 diff --git a/examples/larutan/UreaAir/water/cmmd.gbw b/examples/larutan/UreaAir/water/cmmd.gbw new file mode 100644 index 0000000..0053531 Binary files /dev/null and b/examples/larutan/UreaAir/water/cmmd.gbw differ diff --git a/examples/larutan/UreaAir/water/cmmd.in b/examples/larutan/UreaAir/water/cmmd.in new file mode 100644 index 0000000..ba0087f --- /dev/null +++ b/examples/larutan/UreaAir/water/cmmd.in @@ -0,0 +1,16 @@ +DC=FALSE +SCC=(THIRDFULL=TRUE DAMPXH=TRUE DAMPXHZETA=4.0 LC=false ECONV=1e-06 DCONV=1e-06) + +DCDFTB input generated from CMMDE code + +2 +H 1 -0.1857 +H-H.skf H-O.skf +O 2 -0.1575 +O-H.skf O-O.skf + +3 0 1 +O 1.06039208661799 -0.06862963897137 -0.04342373123110 +H 2.01940514162871 -0.04988635406523 -0.04223721897876 +H 0.75843277175331 0.83996599303660 0.01431095020986 + diff --git a/examples/larutan/UreaAir/water/cmmd.opt b/examples/larutan/UreaAir/water/cmmd.opt new file mode 100644 index 0000000..2a65d91 --- /dev/null +++ b/examples/larutan/UreaAir/water/cmmd.opt @@ -0,0 +1,108 @@ + +$orca_opt_file + +$trust + 0.300000000000 + +$epredict + 0.000000000000 + +$ediffsc + 1000.000000000000 + +$ctyp + 3 + +$coordinates + 4 9 + 1.98370221 -0.15813228 -0.08386605 3.81274924 -0.07056237 -0.07831025 + 1.45675208 1.59203758 0.02734434 + 1.99330886 -0.14456994 -0.08300432 3.80892425 -0.07803289 -0.07878492 + 1.45097042 1.58594575 0.02695728 + 2.00205950 -0.13221833 -0.08221953 3.81266944 -0.08993888 -0.07954146 + 1.43847460 1.58550013 0.02692903 + 2.00373966 -0.12984765 -0.08206890 3.81550173 -0.09371593 -0.07978147 + 1.43396216 1.58690650 0.02701841 + +# redundant internal coordinates +# nbonds nangles ndihedrals nimpropers ncartesians +# bond definitions A B +# angle definitions A B C +# dihedral definitions A B C D +# improper torsion definitions A B C D +# cartesian definitions A x/y/z +$redundant_internals + 2 1 0 0 0 + 1 0 0 + 2 0 0 + 1 0 2 0 0 +$energies + 4 + -5.0702078595800000 + -5.0704605976700003 + -5.0705386308299998 + -5.0705442519400004 + +$gradients + 4 9 + -0.0086794729080394 -0.0122541494162030 -0.0007786032833715 0.0070088633952716 + 0.0042423401895976 0.0002695308962960 0.0016706095127677 0.0080118092266056 + 0.0005090723870755 + -0.0031382539585795 -0.0044297040080079 -0.0002814542188876 0.0010344217230823 + 0.0025920528541352 0.0001646973996368 0.0021038322354973 0.0018376511538726 + 0.0001167568192508 + 0.0000666940764980 0.0000950349390804 0.0000060383249075 -0.0009648819781107 + 0.0006100927511300 0.0000387705271204 0.0008981879016127 -0.0007051276902104 + -0.0000448088520279 + 0.0001196501489497 0.0001690974661477 0.0000107441022121 -0.0002766739538860 + 0.0000685382752274 0.0000043562936648 0.0001570238049363 -0.0002376357413752 + -0.0000151003958770 + +$redundant_coords + 4 3 + 1.8311505633311638 1.8311577557590906 1.8147557846209574 + 1.8168390787648749 1.8168398640652590 1.8372194839290827 + 1.8111054822077493 1.8111041034124609 1.8638404897035343 + 1.8121237618350157 1.8121234137208606 1.8706674149095512 + +$redundant_gradients + 4 3 + 0.0072045083914441 0.0072076330824108 -0.0071600850188771 + 0.0011290347467890 0.0011293972069724 -0.0046466957973920 + -0.0009503183044130 -0.0009509706257080 -0.0011477446624323 + -0.0002752466533550 -0.0002754106249963 -0.0001344423486389 + +$hessian_approx + 9 9 + 0 1 2 3 4 5 + 0 0.562552 -0.087487 -0.005561 -0.491862 -0.051227 -0.003253 + 1 -0.087487 0.498562 0.031680 -0.009891 -0.039539 -0.002512 + 2 -0.005561 0.031680 0.002013 -0.000627 -0.002512 -0.000160 + 3 -0.491862 -0.009891 -0.000627 0.513442 0.005266 0.000331 + 4 -0.051227 -0.039539 -0.002512 0.005266 0.043180 0.002743 + 5 -0.003253 -0.002512 -0.000160 0.000331 0.002743 0.000175 + 6 -0.070689 0.097379 0.006188 -0.021581 0.045961 0.002921 + 7 0.138715 -0.459022 -0.029168 0.004624 -0.003641 -0.000231 + 8 0.008815 -0.029167 -0.001854 0.000293 -0.000232 -0.000015 + 6 7 8 + 0 -0.070689 0.138715 0.008815 + 1 0.097379 -0.459022 -0.029167 + 2 0.006188 -0.029168 -0.001854 + 3 -0.021581 0.004624 0.000293 + 4 0.045961 -0.003641 -0.000232 + 5 0.002921 -0.000231 -0.000015 + 6 0.092269 -0.143339 -0.009108 + 7 -0.143339 0.462663 0.029399 + 8 -0.009108 0.029399 0.001868 + +$bmatrix + 3 9 + 0 1 2 3 4 5 + 0 -0.999800 -0.019939 -0.001262 0.999800 0.019939 0.001262 + 1 0.314425 -0.947372 -0.060199 0.000000 0.000000 0.000000 + 2 0.512826 0.723781 0.045988 0.011025 -0.550618 -0.034987 + 6 7 8 + 0 0.000000 0.000000 0.000000 + 1 -0.314425 0.947372 0.060199 + 2 -0.523851 -0.173163 -0.011001 + diff --git a/examples/larutan/UreaAir/water/cmmd.out b/examples/larutan/UreaAir/water/cmmd.out new file mode 100644 index 0000000..6fbfd6e --- /dev/null +++ b/examples/larutan/UreaAir/water/cmmd.out @@ -0,0 +1,116 @@ + + ********************************************************************************* + + DDDDD FFFFFFF TTTTTTT BBBBB UU UU PPPPPP + DD DD FF TTT BB B UU UU PP PP + DD DD FFFF TTT BBBBBB UU UU PPPPPP + DD DD FF TTT BB BB UU UU PP + DDDDDD FF TTT BBBBBB UUUUU PP + + VERSION 2.1 (Feb 2022) + + ********************************************************************************* + + Execution of DCDFTBMD begun Thu Apr 28 11:02:11 2022 + + ---------------------------------------- + DCDFTB input generated from CMMDE code + ---------------------------------------- + + 2 kinds of elements will be used + Pair of element 1 and element 1 : H-H.skf is used + Pair of element 1 and element 2 : H-O.skf is used + Pair of element 2 and element 1 : O-H.skf is used + Pair of element 2 and element 2 : O-O.skf is used + + SCC = True + --------------------- + Max cycle = 200 + Energy convergence = 1.0E-06 + Density convergence = 1.0E-06 + Charge mixing method = Broyden + Broyden iteration = 70 + Mixing parameter = 2.0E-01 + Eigensolver = DSYGVD + Damping gamma X-H = True + Exponent zeta = 4.00 + Orbital resolved SCC = False + Third order diagonal = False + Third order full = True + Spin contribution = False + CPE response density = False + Mayer bond order = False + CM5 charge = False + Polarizability = False + External field = False + Point charge = False + Pseudodiagonalization = False + Cubic splined gamma = False + Direct SCC = False + Weighted Mulliken = False + Hubbard U correction = False + Onsite correction = False + Long-range correction = False + Generalized Born = False + Solvent surface area = False + Read charge = NONE + + DC = False + --------------------- + + DISP = False + --------------------- + + PBC = False + --------------------- + + TD = False + --------------------- + + OPT = False + --------------------- + + DIMER = False + --------------------- + + MCM = False + --------------------- + + NEB = False + --------------------- + + FREQ = False + --------------------- + + MD = False + --------------------- + + MISC = False + --------------------- + + Total number of basis set shells = 4 + Number of basis functions = 6 + Number of electrons = 8 + Charge of system = 0 + Spin multiplicity = 1 + Number of occupied orbitals = 4 + Total number of atoms = 3 + + *** Start single point energy calculation *** + + **************************** + *** Start DFTB-3rd calculation *** + **************************** + + Iter. Total energy Energy diff. Density diff. Fermi level + ------------------------------------------------------------------------- + 1 0.0601748345 0.0601748345 1.9974684210 0.0236341890 + 2 -4.0703944803 -4.1305693148 0.0127369004 0.0347748622 + 3 -4.0709492355 -0.0005547553 0.0252954321 0.0540151416 + 4 -4.0714064681 -0.0004572326 0.0006079071 0.0542640170 + 5 -4.0714067582 -0.0000002901 0.0000432496 0.0542796643 + 6 -4.0714067595 -0.0000000013 0.0000005474 0.0542798604 + + Final DFTB-3rd Energy = -4.0714067595 Eh after 6 iterations + + Execution of DCDFTBMD terminated normally Thu Apr 28 11:02:11 2022 diff --git a/examples/larutan/UreaAir/water/cmmd.xtbrestart b/examples/larutan/UreaAir/water/cmmd.xtbrestart new file mode 100644 index 0000000..890d453 Binary files /dev/null and b/examples/larutan/UreaAir/water/cmmd.xtbrestart differ diff --git a/examples/larutan/UreaAir/water/cmmd.xyz b/examples/larutan/UreaAir/water/cmmd.xyz new file mode 100644 index 0000000..7948753 --- /dev/null +++ b/examples/larutan/UreaAir/water/cmmd.xyz @@ -0,0 +1,5 @@ +3 +Coordinates from ORCA-job cmmd + O 1.06039208661799 -0.06862963897137 -0.04342373123110 + H 2.01940514162871 -0.04988635406523 -0.04223721897876 + H 0.75843277175331 0.83996599303660 0.01431095020986 diff --git a/examples/larutan/UreaAir/water/cmmd_property.txt b/examples/larutan/UreaAir/water/cmmd_property.txt new file mode 100644 index 0000000..8f1a67f --- /dev/null +++ b/examples/larutan/UreaAir/water/cmmd_property.txt @@ -0,0 +1,6 @@ +------------------------------------------------------------- +----------------------- !PROPERTIES! ------------------------ +------------------------------------------------------------- +# ------------------------------------------------------------- +----------------------- !GEOMETRIES! ------------------------ +# ------------------------------------------------------------- diff --git a/examples/larutan/UreaAir/water/cmmd_trj.xyz b/examples/larutan/UreaAir/water/cmmd_trj.xyz new file mode 100644 index 0000000..d004b48 --- /dev/null +++ b/examples/larutan/UreaAir/water/cmmd_trj.xyz @@ -0,0 +1,25 @@ +3 +Coordinates from ORCA-job cmmd E -5.070207859580 + O 1.049730 -0.083680 -0.044380 + H 2.017620 -0.037340 -0.041440 + H 0.770880 0.842470 0.014470 +3 +Coordinates from ORCA-job cmmd E -5.070460597670 + O 1.054814 -0.076503 -0.043924 + H 2.015596 -0.041293 -0.041691 + H 0.767820 0.839246 0.014265 +3 +Coordinates from ORCA-job cmmd E -5.070538630830 + O 1.059444 -0.069967 -0.043509 + H 2.017578 -0.047594 -0.042092 + H 0.761208 0.839011 0.014250 +3 +Coordinates from ORCA-job cmmd E -5.070544251940 + O 1.060333 -0.068712 -0.043429 + H 2.019077 -0.049592 -0.042219 + H 0.758820 0.839755 0.014298 +3 +Coordinates from ORCA-job cmmd E -5.070544447410 + O 1.060392 -0.068630 -0.043424 + H 2.019405 -0.049886 -0.042237 + H 0.758433 0.839966 0.014311 diff --git a/examples/larutan/UreaAir/water/dftb.inp b/examples/larutan/UreaAir/water/dftb.inp new file mode 100644 index 0000000..ba0087f --- /dev/null +++ b/examples/larutan/UreaAir/water/dftb.inp @@ -0,0 +1,16 @@ +DC=FALSE +SCC=(THIRDFULL=TRUE DAMPXH=TRUE DAMPXHZETA=4.0 LC=false ECONV=1e-06 DCONV=1e-06) + +DCDFTB input generated from CMMDE code + +2 +H 1 -0.1857 +H-H.skf H-O.skf +O 2 -0.1575 +O-H.skf O-O.skf + +3 0 1 +O 1.06039208661799 -0.06862963897137 -0.04342373123110 +H 2.01940514162871 -0.04988635406523 -0.04223721897876 +H 0.75843277175331 0.83996599303660 0.01431095020986 + diff --git a/examples/larutan/UreaAir/water/geom.smi b/examples/larutan/UreaAir/water/geom.smi new file mode 100644 index 0000000..2638c45 --- /dev/null +++ b/examples/larutan/UreaAir/water/geom.smi @@ -0,0 +1 @@ +O diff --git a/examples/larutan/UreaAir/water/geom.xyz b/examples/larutan/UreaAir/water/geom.xyz new file mode 100644 index 0000000..9598b39 --- /dev/null +++ b/examples/larutan/UreaAir/water/geom.xyz @@ -0,0 +1,5 @@ +3 + +O 0.91293 -0.06432 0.03124 +H 1.88081 -0.03273 0.06526 +H 0.63408 0.56712 0.71130 diff --git a/examples/larutan/UreaAir/water/leap.log b/examples/larutan/UreaAir/water/leap.log new file mode 100644 index 0000000..0c84b1a --- /dev/null +++ b/examples/larutan/UreaAir/water/leap.log @@ -0,0 +1,895 @@ +log started: Thu Apr 28 11:03:12 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> SLV = loadmol2 water_mod.mol2 +Loading Mol2 file: ./water_mod.mol2 +Reading MOLECULE named SLV +> loadamberparams water.frcmod +Loading parameters: ./water.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check SLV +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff SLV water.lib + Creating water.lib +Saving SLV. +Building topology. +Building atom parameters. +> saveamberparm SLV water.parmtop water.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +> savepdb SLV water_gaff.pdb +Writing pdb file: water_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Thu Apr 28 11:05:25 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> SLV = loadmol2 water_mod.mol2 +Loading Mol2 file: ./water_mod.mol2 +Reading MOLECULE named SLV +> loadamberparams water.frcmod +Loading parameters: ./water.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check SLV +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff SLV water.lib +Saving SLV. +Building topology. +Building atom parameters. +> saveamberparm SLV water.parmtop water.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +> savepdb SLV water_gaff.pdb +Writing pdb file: water_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Thu Apr 28 11:07:08 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> SLV = loadmol2 water_mod.mol2 +Loading Mol2 file: ./water_mod.mol2 +Reading MOLECULE named SLV +> loadamberparams water.frcmod +Loading parameters: ./water.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check SLV +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff SLV water.lib +Saving SLV. +Building topology. +Building atom parameters. +> saveamberparm SLV water.parmtop water.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +> savepdb SLV water_gaff.pdb +Writing pdb file: water_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Thu Apr 28 22:58:49 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> SLV = loadmol2 water_mod.mol2 +Loading Mol2 file: ./water_mod.mol2 +Reading MOLECULE named SLV +> loadamberparams water.frcmod +Loading parameters: ./water.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check SLV +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff SLV water.lib +Saving SLV. +Building topology. +Building atom parameters. +> saveamberparm SLV water.parmtop water.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +> savepdb SLV water_gaff.pdb +Writing pdb file: water_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Thu Apr 28 23:00:58 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> SLV = loadmol2 water_mod.mol2 +Loading Mol2 file: ./water_mod.mol2 +Reading MOLECULE named SLV +> loadamberparams water.frcmod +Loading parameters: ./water.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check SLV +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff SLV water.lib +Saving SLV. +Building topology. +Building atom parameters. +> saveamberparm SLV water.parmtop water.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +> savepdb SLV water_gaff.pdb +Writing pdb file: water_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Thu Apr 28 23:05:06 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> SLV = loadmol2 water_mod.mol2 +Loading Mol2 file: ./water_mod.mol2 +Reading MOLECULE named SLV +> loadamberparams water.frcmod +Loading parameters: ./water.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check SLV +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff SLV water.lib +Saving SLV. +Building topology. +Building atom parameters. +> saveamberparm SLV water.parmtop water.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +> savepdb SLV water_gaff.pdb +Writing pdb file: water_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. diff --git a/examples/larutan/UreaAir/water/run.sh b/examples/larutan/UreaAir/water/run.sh new file mode 100644 index 0000000..bbaaa93 --- /dev/null +++ b/examples/larutan/UreaAir/water/run.sh @@ -0,0 +1,10 @@ +#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export OMP_NUM_THREADS=1 +cd $PWD +$DCDFTB_COMMAND +mv dftb.out cmmd.out +mv traject traject.xyz diff --git a/examples/larutan/UreaAir/water/run_babel.sh b/examples/larutan/UreaAir/water/run_babel.sh new file mode 100644 index 0000000..0d5d00e --- /dev/null +++ b/examples/larutan/UreaAir/water/run_babel.sh @@ -0,0 +1,8 @@ +#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export OMP_NUM_THREADS=1 +cd $PWD +obabel geom.smi -O geom.xyz --gen3d diff --git a/examples/larutan/UreaAir/water/slurm-2586.out b/examples/larutan/UreaAir/water/slurm-2586.out new file mode 100644 index 0000000..b7d75ac --- /dev/null +++ b/examples/larutan/UreaAir/water/slurm-2586.out @@ -0,0 +1 @@ +1 molecule converted diff --git a/examples/larutan/UreaAir/water/slurm-2587.out b/examples/larutan/UreaAir/water/slurm-2587.out new file mode 100644 index 0000000..e69de29 diff --git a/examples/larutan/UreaAir/water/slurm-2592.out b/examples/larutan/UreaAir/water/slurm-2592.out new file mode 100644 index 0000000..b7d75ac --- /dev/null +++ b/examples/larutan/UreaAir/water/slurm-2592.out @@ -0,0 +1 @@ +1 molecule converted diff --git a/examples/larutan/UreaAir/water/slurm-2593.out b/examples/larutan/UreaAir/water/slurm-2593.out new file mode 100644 index 0000000..e69de29 diff --git a/examples/larutan/UreaAir/water/slurm-2594.out b/examples/larutan/UreaAir/water/slurm-2594.out new file mode 100644 index 0000000..b7d75ac --- /dev/null +++ b/examples/larutan/UreaAir/water/slurm-2594.out @@ -0,0 +1 @@ +1 molecule converted diff --git a/examples/larutan/UreaAir/water/slurm-2595.out b/examples/larutan/UreaAir/water/slurm-2595.out new file mode 100644 index 0000000..bdd08fc --- /dev/null +++ b/examples/larutan/UreaAir/water/slurm-2595.out @@ -0,0 +1 @@ +mv: cannot stat 'traject': No such file or directory diff --git a/examples/larutan/UreaAir/water/slurm-2596.out b/examples/larutan/UreaAir/water/slurm-2596.out new file mode 100644 index 0000000..bdd08fc --- /dev/null +++ b/examples/larutan/UreaAir/water/slurm-2596.out @@ -0,0 +1 @@ +mv: cannot stat 'traject': No such file or directory diff --git a/examples/larutan/UreaAir/water/sqm.in b/examples/larutan/UreaAir/water/sqm.in new file mode 100644 index 0000000..33aa3e6 --- /dev/null +++ b/examples/larutan/UreaAir/water/sqm.in @@ -0,0 +1,9 @@ +Run semi-empirical minimization + &qmmm + qm_theory='AM1', grms_tol=0.0005, + scfconv=1.d-10, ndiis_attempts=700, qmcharge=0, + / + 8 O 1.0600 -0.0690 -0.0430 + 1 H 2.0190 -0.0500 -0.0420 + 1 H1 0.7580 0.8400 0.0140 + diff --git a/examples/larutan/UreaAir/water/sqm.out b/examples/larutan/UreaAir/water/sqm.out new file mode 100644 index 0000000..c163952 --- /dev/null +++ b/examples/larutan/UreaAir/water/sqm.out @@ -0,0 +1,95 @@ + -------------------------------------------------------- + AMBER SQM VERSION 19 + + By + Ross C. Walker, Michael F. Crowley, Scott Brozell, + Tim Giese, Andreas W. Goetz, + Tai-Sung Lee and David A. Case + + -------------------------------------------------------- + + +-------------------------------------------------------------------------------- + QM CALCULATION INFO +-------------------------------------------------------------------------------- + +| QMMM: Citation for AMBER QMMM Run: +| QMMM: R.C. Walker, M.F. Crowley and D.A. Case, J. COMP. CHEM. 29:1019, 2008 + +QMMM: SINGLET STATE CALCULATION +QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 4 + +| QMMM: *** Selected Hamiltonian *** +| QMMM: AM1 + +| QMMM: *** Parameter sets in use *** +| QMMM: O : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) +| QMMM: H : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) + +| QMMM: *** SCF convergence criteria *** +| QMMM: Energy change : 0.1D-09 kcal/mol +| QMMM: Error matrix |FP-PF| : 0.1D+00 au +| QMMM: Density matrix change : 0.5D-06 +| QMMM: Maximum number of SCF cycles : 1000 + +| QMMM: *** Diagonalization Routine Information *** +| QMMM: Pseudo diagonalizations are allowed. +| QMMM: Auto diagonalization routine selection is in use. +| QMMM: +| QMMM: Timing diagonalization routines: +| QMMM: norbs = 6 +| QMMM: diag iterations used for timing = 20 +| QMMM: +| QMMM: Internal diag routine = 0.000063 seconds +| QMMM: Dspev diag routine = 0.000143 seconds +| QMMM: Dspevd diag routine = 0.000098 seconds +| QMMM: Dspevx diag routine = 0.000233 seconds +| QMMM: Dsyev diag routine = 0.000107 seconds +| QMMM: Dsyevd diag routine = 0.000111 seconds +| QMMM: Dsyevr diag routine = 0.000172 seconds +| QMMM: +| QMMM: Pseudo diag routine = 0.000009 seconds +| QMMM: +| QMMM: Using internal diagonalization routine (diag_routine=1). + + QMMM: QM Region Cartesian Coordinates (*=link atom) + QMMM: QM_NO. MM_NO. ATOM X Y Z + QMMM: 1 1 O 1.0600 -0.0690 -0.0430 + QMMM: 2 2 H 2.0190 -0.0500 -0.0420 + QMMM: 3 3 H 0.7580 0.8400 0.0140 + +-------------------------------------------------------------------------------- + RESULTS +-------------------------------------------------------------------------------- + + ... geometry converged ! + + Final MO eigenvalues (eV): + -36.4228 -18.1988 -14.9527 -12.4641 4.4176 6.1907 + + Heat of formation = -59.22877016 kcal/mol ( -2.56835220 eV) + + Total SCF energy = -8038.18880697 kcal/mol ( -348.56202276 eV) + Electronic energy = -11375.13944501 kcal/mol ( -493.26306080 eV) + Core-core repulsion = 3336.95063804 kcal/mol ( 144.70103803 eV) + + Atomic Charges for Step 1 : + Atom Element Mulliken Charge + 1 O -0.383 + 2 H 0.191 + 3 H 0.191 + Total Mulliken Charge = -0.000 + + X Y Z TOTAL + QM DIPOLE 1.076 1.515 0.095 1.861 + + Final Structure + + QMMM: QM Region Cartesian Coordinates (*=link atom) + QMMM: QM_NO. MM_NO. ATOM X Y Z + QMMM: 1 1 O 1.0495 -0.0826 -0.0440 + QMMM: 2 2 H 2.0097 -0.0342 -0.0411 + QMMM: 3 3 H 0.7778 0.8377 0.0141 + + --------- Calculation Completed ---------- + diff --git a/examples/larutan/UreaAir/water/sqm.pdb b/examples/larutan/UreaAir/water/sqm.pdb new file mode 100644 index 0000000..c041896 --- /dev/null +++ b/examples/larutan/UreaAir/water/sqm.pdb @@ -0,0 +1,3 @@ +ATOM 1 O SLV 1 1.050 -0.083 -0.044 1.00 0.00 O +ATOM 2 H SLV 0 2.010 -0.034 -0.041 1.00 0.00 H +ATOM 3 H1 SLV 0 0.778 0.838 0.014 1.00 0.00 H diff --git a/examples/larutan/UreaAir/water/tleap.in b/examples/larutan/UreaAir/water/tleap.in new file mode 100644 index 0000000..fb6c6cf --- /dev/null +++ b/examples/larutan/UreaAir/water/tleap.in @@ -0,0 +1,10 @@ + + source leaprc.gaff + SLV = loadmol2 water_mod.mol2 + loadamberparams water.frcmod + check SLV + saveoff SLV water.lib + saveamberparm SLV water.parmtop water.inpcrd + savepdb SLV water_gaff.pdb + quit + diff --git a/examples/larutan/UreaAir/water/water.frcmod b/examples/larutan/UreaAir/water/water.frcmod new file mode 100644 index 0000000..c60366e --- /dev/null +++ b/examples/larutan/UreaAir/water/water.frcmod @@ -0,0 +1,15 @@ +Remark line goes here +MASS + +BOND + +ANGLE + +DIHE + +IMPROPER + +NONBON + + + diff --git a/examples/larutan/UreaAir/water/water.inpcrd b/examples/larutan/UreaAir/water/water.inpcrd new file mode 100644 index 0000000..a847e4b --- /dev/null +++ b/examples/larutan/UreaAir/water/water.inpcrd @@ -0,0 +1,4 @@ +SLV + 3 + 1.0600000 -0.0690000 -0.0430000 2.0190000 -0.0500000 -0.0420000 + 0.7580000 0.8400000 0.0140000 diff --git a/examples/larutan/UreaAir/water/water.lib b/examples/larutan/UreaAir/water/water.lib new file mode 100644 index 0000000..0ebb331 --- /dev/null +++ b/examples/larutan/UreaAir/water/water.lib @@ -0,0 +1,51 @@ +!!index array str + "SLV" +!entry.SLV.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "O" "oh" 0 1 131072 1 8 -0.714851 + "H" "ho" 0 1 131072 2 1 0.357425 + "H1" "ho" 0 1 131072 3 1 0.357425 +!entry.SLV.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "O" "oh" 0 -1 0.0 + "H" "ho" 0 -1 0.0 + "H1" "ho" 0 -1 0.0 +!entry.SLV.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.SLV.unit.childsequence single int + 2 +!entry.SLV.unit.connect array int + 0 + 0 +!entry.SLV.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 1 3 1 +!entry.SLV.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 +!entry.SLV.unit.name single str + "SLV" +!entry.SLV.unit.positions table dbl x dbl y dbl z + 1.060000 -0.069000 -0.043000 + 2.019000 -0.050000 -0.042000 + 0.758000 0.840000 0.014000 +!entry.SLV.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 0 0 0 0 0 0 +!entry.SLV.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "SLV" 1 4 1 "?" 0 +!entry.SLV.unit.residuesPdbSequenceNumber array int + 0 +!entry.SLV.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.SLV.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 diff --git a/examples/larutan/UreaAir/water/water.mol2 b/examples/larutan/UreaAir/water/water.mol2 new file mode 100644 index 0000000..f5379b8 --- /dev/null +++ b/examples/larutan/UreaAir/water/water.mol2 @@ -0,0 +1,16 @@ +@MOLECULE +SLV + 3 2 1 0 0 +SMALL +bcc + + +@ATOM + 1 O 1.0600 -0.0690 -0.0430 oh 1 SLV -0.383000 + 2 H 2.0190 -0.0500 -0.0420 ho 0 SLV 0.191000 + 3 H1 0.7580 0.8400 0.0140 ho 0 SLV 0.191000 +@BOND + 1 1 2 1 + 2 1 3 1 +@SUBSTRUCTURE + 1 SLV 1 TEMP 0 **** **** 0 ROOT diff --git a/examples/larutan/UreaAir/water/water.parmtop b/examples/larutan/UreaAir/water/water.parmtop new file mode 100644 index 0000000..87df243 --- /dev/null +++ b/examples/larutan/UreaAir/water/water.parmtop @@ -0,0 +1,127 @@ +%VERSION VERSION_STAMP = V0001.000 DATE = 04/28/22 23:05:06 +%FLAG TITLE +%FORMAT(20a4) +SLV +%FLAG POINTERS +%FORMAT(10I8) + 3 2 2 0 1 0 0 0 0 0 + 4 1 0 0 0 1 1 0 2 0 + 0 0 0 0 0 0 0 0 3 0 + 0 +%FLAG ATOM_NAME +%FORMAT(20a4) +O H H1 +%FLAG CHARGE +%FORMAT(5E16.8) + -1.30262256E+01 6.51311278E+00 6.51311280E+00 +%FLAG ATOMIC_NUMBER +%FORMAT(10I8) + 8 1 1 +%FLAG MASS +%FORMAT(5E16.8) + 1.60000000E+01 1.00800000E+00 1.00800000E+00 +%FLAG ATOM_TYPE_INDEX +%FORMAT(10I8) + 1 2 2 +%FLAG NUMBER_EXCLUDED_ATOMS +%FORMAT(10I8) + 2 1 1 +%FLAG NONBONDED_PARM_INDEX +%FORMAT(10I8) + 1 2 2 3 +%FLAG RESIDUE_LABEL +%FORMAT(20a4) +SLV +%FLAG RESIDUE_POINTER +%FORMAT(10I8) + 1 +%FLAG BOND_FORCE_CONSTANT +%FORMAT(5E16.8) + 3.71400000E+02 +%FLAG BOND_EQUIL_VALUE +%FORMAT(5E16.8) + 9.73000000E-01 +%FLAG ANGLE_FORCE_CONSTANT +%FORMAT(5E16.8) + 4.16000000E+01 +%FLAG ANGLE_EQUIL_VALUE +%FORMAT(5E16.8) + 1.85860192E+00 +%FLAG DIHEDRAL_FORCE_CONSTANT +%FORMAT(5E16.8) + +%FLAG DIHEDRAL_PERIODICITY +%FORMAT(5E16.8) + +%FLAG DIHEDRAL_PHASE +%FORMAT(5E16.8) + +%FLAG SCEE_SCALE_FACTOR +%FORMAT(5E16.8) + +%FLAG SCNB_SCALE_FACTOR +%FORMAT(5E16.8) + +%FLAG SOLTY +%FORMAT(5E16.8) + 0.00000000E+00 0.00000000E+00 +%FLAG LENNARD_JONES_ACOEF +%FORMAT(5E16.8) + 5.81803229E+05 0.00000000E+00 0.00000000E+00 +%FLAG LENNARD_JONES_BCOEF +%FORMAT(5E16.8) + 6.99746810E+02 0.00000000E+00 0.00000000E+00 +%FLAG BONDS_INC_HYDROGEN +%FORMAT(10I8) + 0 3 1 0 6 1 +%FLAG BONDS_WITHOUT_HYDROGEN +%FORMAT(10I8) + +%FLAG ANGLES_INC_HYDROGEN +%FORMAT(10I8) + 3 0 6 1 +%FLAG ANGLES_WITHOUT_HYDROGEN +%FORMAT(10I8) + +%FLAG DIHEDRALS_INC_HYDROGEN +%FORMAT(10I8) + +%FLAG DIHEDRALS_WITHOUT_HYDROGEN +%FORMAT(10I8) + +%FLAG EXCLUDED_ATOMS_LIST +%FORMAT(10I8) + 2 3 3 0 +%FLAG HBOND_ACOEF +%FORMAT(5E16.8) + +%FLAG HBOND_BCOEF +%FORMAT(5E16.8) + +%FLAG HBCUT +%FORMAT(5E16.8) + +%FLAG AMBER_ATOM_TYPE +%FORMAT(20a4) +oh ho ho +%FLAG TREE_CHAIN_CLASSIFICATION +%FORMAT(20a4) +BLA BLA BLA +%FLAG JOIN_ARRAY +%FORMAT(10I8) + 0 0 0 +%FLAG IROTAT +%FORMAT(10I8) + 0 0 0 +%FLAG RADIUS_SET +%FORMAT(1a80) +modified Bondi radii (mbondi) +%FLAG RADII +%FORMAT(5E16.8) + 1.50000000E+00 8.00000000E-01 8.00000000E-01 +%FLAG SCREEN +%FORMAT(5E16.8) + 8.50000000E-01 8.50000000E-01 8.50000000E-01 +%FLAG IPOL +%FORMAT(1I8) + 0 diff --git a/examples/larutan/UreaAir/water/water.pdb b/examples/larutan/UreaAir/water/water.pdb new file mode 100644 index 0000000..6346bc0 --- /dev/null +++ b/examples/larutan/UreaAir/water/water.pdb @@ -0,0 +1,10 @@ +COMPND Coordinates from ORCA-job cmmd +AUTHOR GENERATED BY OPEN BABEL 3.1.0 +HETATM 1 O SLV 1 1.060 -0.069 -0.043 1.00 0.00 O +HETATM 2 H SLV 0 2.019 -0.050 -0.042 1.00 0.00 H +HETATM 3 H SLV 0 0.758 0.840 0.014 1.00 0.00 H +#CONECT 1 2 3 +#CONECT 2 1 +#CONECT 3 1 +MASTER 0 0 0 0 0 0 0 0 3 0 3 0 +END diff --git a/examples/larutan/UreaAir/water/water_gaff.pdb b/examples/larutan/UreaAir/water/water_gaff.pdb new file mode 100644 index 0000000..ef69162 --- /dev/null +++ b/examples/larutan/UreaAir/water/water_gaff.pdb @@ -0,0 +1,5 @@ +ATOM 1 O SLV 1 1.060 -0.069 -0.043 1.00 0.00 +ATOM 2 H SLV 1 2.019 -0.050 -0.042 1.00 0.00 +ATOM 3 H1 SLV 1 0.758 0.840 0.014 1.00 0.00 +TER +END diff --git a/examples/larutan/UreaAir/water/water_mod.mol2 b/examples/larutan/UreaAir/water/water_mod.mol2 new file mode 100644 index 0000000..9287022 --- /dev/null +++ b/examples/larutan/UreaAir/water/water_mod.mol2 @@ -0,0 +1,16 @@ +@MOLECULE +SLV +3 2 1 0 0 +SMALL +DFTBCharge + + + @ATOM + 1 O 1.0600 -0.0690 -0.0430 oh 1 SLV -0.7148507914 + 2 H 2.0190 -0.0500 -0.0420 ho 0 SLV 0.3574253951 + 3 H1 0.7580 0.8400 0.0140 ho 0 SLV 0.3574253963 +@BOND +1 1 2 1 +2 1 3 1 +@SUBSTRUCTURE +1 SLV 1 TEMP 0 **** **** 0 ROOT diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/AMK.ndx b/examples/larutan/UreaAirAmonia/SistemLarutan/AMK.ndx new file mode 100644 index 0000000..42e6374 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/SistemLarutan/AMK.ndx @@ -0,0 +1,5 @@ +[ (resname_AMK) ] + 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 + 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 + 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 + 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/SLV.ndx b/examples/larutan/UreaAirAmonia/SistemLarutan/SLV.ndx new file mode 100644 index 0000000..95d01d0 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/SistemLarutan/SLV.ndx @@ -0,0 +1,21 @@ +[ (resname_SLV) ] + 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 + 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 + 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 + 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 + 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 + 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 + 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 + 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 + 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 + 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 + 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 + 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 + 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 + 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 + 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 + 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 + 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 + 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 + 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/URA.ndx b/examples/larutan/UreaAirAmonia/SistemLarutan/URA.ndx new file mode 100644 index 0000000..72d44d2 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/SistemLarutan/URA.ndx @@ -0,0 +1,6 @@ +[ (resname_URA) ] + 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 + 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 + 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 + 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 + 361 362 363 364 365 366 367 368 369 370 371 372 diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/em.mdp b/examples/larutan/UreaAirAmonia/SistemLarutan/em.mdp new file mode 100644 index 0000000..98f00cc --- /dev/null +++ b/examples/larutan/UreaAirAmonia/SistemLarutan/em.mdp @@ -0,0 +1,5 @@ +; to test +; grompp -f em.mdp -c system_GMX.gro -p system_GMX.top -o em.tpr -v +; mdrun -v -deffnm em +integrator = steep +nsteps = 500 diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/finalsystem.pdb b/examples/larutan/UreaAirAmonia/SistemLarutan/finalsystem.pdb new file mode 100644 index 0000000..aec6439 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/SistemLarutan/finalsystem.pdb @@ -0,0 +1,9219 @@ +REMARK GENERATED BY TRJCONV +TITLE system t= 0.00000 step= 0 +REMARK THIS IS A SIMULATION BOX +CRYST1 21.353 21.353 21.353 90.00 90.00 90.00 P 1 1 +MODEL 1 +ATOM 1 O SLV 1 3.480 5.710 18.180 1.00 0.00 +ATOM 2 H SLV 1 4.140 6.100 18.770 1.00 0.00 +ATOM 3 H1 SLV 1 3.880 5.580 17.300 1.00 0.00 +ATOM 4 O SLV 2 20.530 7.480 4.680 1.00 0.00 +ATOM 5 H SLV 2 20.640 7.720 5.620 1.00 0.00 +ATOM 6 H1 SLV 2 0.067 7.200 4.390 1.00 0.00 +ATOM 7 O SLV 3 19.680 14.810 5.970 1.00 0.00 +ATOM 8 H SLV 3 19.520 14.420 5.090 1.00 0.00 +ATOM 9 H1 SLV 3 19.830 14.150 6.670 1.00 0.00 +ATOM 10 O SLV 4 6.460 7.410 14.410 1.00 0.00 +ATOM 11 H SLV 4 5.870 7.870 13.790 1.00 0.00 +ATOM 12 H1 SLV 4 5.820 6.830 14.850 1.00 0.00 +ATOM 13 O SLV 5 9.580 3.460 2.650 1.00 0.00 +ATOM 14 H SLV 5 8.710 3.570 3.070 1.00 0.00 +ATOM 15 H1 SLV 5 10.270 4.050 3.000 1.00 0.00 +ATOM 16 O SLV 6 17.490 1.520 5.080 1.00 0.00 +ATOM 17 H SLV 6 17.400 0.570 5.250 1.00 0.00 +ATOM 18 H1 SLV 6 16.840 1.790 4.410 1.00 0.00 +ATOM 19 O SLV 7 11.710 18.050 16.580 1.00 0.00 +ATOM 20 H SLV 7 10.930 17.750 16.090 1.00 0.00 +ATOM 21 H1 SLV 7 11.410 18.810 17.110 1.00 0.00 +ATOM 22 O SLV 8 2.280 17.870 15.830 1.00 0.00 +ATOM 23 H SLV 8 3.070 17.400 15.520 1.00 0.00 +ATOM 24 H1 SLV 8 2.310 18.800 15.540 1.00 0.00 +ATOM 25 O SLV 9 11.840 16.090 6.760 1.00 0.00 +ATOM 26 H SLV 9 12.740 15.860 6.470 1.00 0.00 +ATOM 27 H1 SLV 9 11.950 16.960 7.170 1.00 0.00 +ATOM 28 O SLV 10 1.530 14.960 21.320 1.00 0.00 +ATOM 29 H SLV 10 2.060 15.190 20.540 1.00 0.00 +ATOM 30 H1 SLV 10 1.850 15.530 0.687 1.00 0.00 +ATOM 31 O SLV 11 15.230 20.530 3.290 1.00 0.00 +ATOM 32 H SLV 11 14.680 20.350 4.070 1.00 0.00 +ATOM 33 H1 SLV 11 15.050 0.087 3.000 1.00 0.00 +ATOM 34 O SLV 12 12.760 21.220 19.020 1.00 0.00 +ATOM 35 H SLV 12 13.050 0.107 19.910 1.00 0.00 +ATOM 36 H1 SLV 12 13.370 0.057 18.280 1.00 0.00 +ATOM 37 O SLV 13 3.210 12.560 19.990 1.00 0.00 +ATOM 38 H SLV 13 2.740 11.880 20.500 1.00 0.00 +ATOM 39 H1 SLV 13 2.610 13.330 19.950 1.00 0.00 +ATOM 40 O SLV 14 19.070 4.650 11.900 1.00 0.00 +ATOM 41 H SLV 14 18.880 4.040 11.170 1.00 0.00 +ATOM 42 H1 SLV 14 19.500 5.400 11.440 1.00 0.00 +ATOM 43 O SLV 15 16.040 10.370 3.820 1.00 0.00 +ATOM 44 H SLV 15 16.150 9.430 3.610 1.00 0.00 +ATOM 45 H1 SLV 15 16.890 10.790 4.030 1.00 0.00 +ATOM 46 O SLV 16 18.220 11.900 10.690 1.00 0.00 +ATOM 47 H SLV 16 18.120 11.670 11.630 1.00 0.00 +ATOM 48 H1 SLV 16 17.300 11.880 10.370 1.00 0.00 +ATOM 49 O SLV 17 10.490 6.460 19.030 1.00 0.00 +ATOM 50 H SLV 17 9.690 6.630 19.560 1.00 0.00 +ATOM 51 H1 SLV 17 10.350 7.110 18.330 1.00 0.00 +ATOM 52 O SLV 18 16.530 11.390 19.200 1.00 0.00 +ATOM 53 H SLV 18 17.260 11.600 18.590 1.00 0.00 +ATOM 54 H1 SLV 18 15.730 11.800 18.830 1.00 0.00 +ATOM 55 O SLV 19 17.410 20.020 14.020 1.00 0.00 +ATOM 56 H SLV 19 17.740 19.150 14.300 1.00 0.00 +ATOM 57 H1 SLV 19 17.260 20.600 14.790 1.00 0.00 +ATOM 58 O SLV 20 15.190 18.740 16.360 1.00 0.00 +ATOM 59 H SLV 20 15.560 18.370 17.180 1.00 0.00 +ATOM 60 H1 SLV 20 14.280 18.390 16.370 1.00 0.00 +ATOM 61 O SLV 21 0.700 0.920 7.130 1.00 0.00 +ATOM 62 H SLV 21 0.570 0.460 6.280 1.00 0.00 +ATOM 63 H1 SLV 21 1.270 1.690 7.010 1.00 0.00 +ATOM 64 O SLV 22 0.260 1.820 17.200 1.00 0.00 +ATOM 65 H SLV 22 20.803 1.500 16.770 1.00 0.00 +ATOM 66 H1 SLV 22 0.610 1.050 17.690 1.00 0.00 +ATOM 67 O SLV 23 15.510 16.630 8.020 1.00 0.00 +ATOM 68 H SLV 23 15.470 16.190 7.150 1.00 0.00 +ATOM 69 H1 SLV 23 15.630 17.600 7.930 1.00 0.00 +ATOM 70 O SLV 24 4.330 5.410 3.070 1.00 0.00 +ATOM 71 H SLV 24 3.630 5.920 2.630 1.00 0.00 +ATOM 72 H1 SLV 24 4.700 4.670 2.560 1.00 0.00 +ATOM 73 O SLV 25 17.210 0.270 18.100 1.00 0.00 +ATOM 74 H SLV 25 16.860 20.913 17.540 1.00 0.00 +ATOM 75 H1 SLV 25 16.400 0.390 18.630 1.00 0.00 +ATOM 76 O SLV 26 10.830 4.120 17.350 1.00 0.00 +ATOM 77 H SLV 26 11.450 4.520 17.980 1.00 0.00 +ATOM 78 H1 SLV 26 10.970 4.600 16.520 1.00 0.00 +ATOM 79 O SLV 27 7.610 16.480 7.530 1.00 0.00 +ATOM 80 H SLV 27 8.490 16.670 7.900 1.00 0.00 +ATOM 81 H1 SLV 27 7.010 17.170 7.880 1.00 0.00 +ATOM 82 O SLV 28 9.120 0.910 18.870 1.00 0.00 +ATOM 83 H SLV 28 9.850 0.530 19.380 1.00 0.00 +ATOM 84 H1 SLV 28 9.070 0.340 18.090 1.00 0.00 +ATOM 85 O SLV 29 5.330 11.910 5.640 1.00 0.00 +ATOM 86 H SLV 29 4.960 12.800 5.500 1.00 0.00 +ATOM 87 H1 SLV 29 5.600 11.850 6.570 1.00 0.00 +ATOM 88 O SLV 30 12.020 21.080 14.690 1.00 0.00 +ATOM 89 H SLV 30 12.790 0.287 14.480 1.00 0.00 +ATOM 90 H1 SLV 30 11.220 0.267 14.800 1.00 0.00 +ATOM 91 O SLV 31 15.170 20.260 10.620 1.00 0.00 +ATOM 92 H SLV 31 15.830 20.900 10.290 1.00 0.00 +ATOM 93 H1 SLV 31 15.660 19.750 11.290 1.00 0.00 +ATOM 94 O SLV 32 8.460 8.510 9.550 1.00 0.00 +ATOM 95 H SLV 32 8.780 8.490 10.470 1.00 0.00 +ATOM 96 H1 SLV 32 9.290 8.640 9.050 1.00 0.00 +ATOM 97 O SLV 33 19.050 9.920 18.440 1.00 0.00 +ATOM 98 H SLV 33 19.410 10.760 18.800 1.00 0.00 +ATOM 99 H1 SLV 33 18.840 10.050 17.500 1.00 0.00 +ATOM 100 O SLV 34 2.020 19.720 2.960 1.00 0.00 +ATOM 101 H SLV 34 1.710 18.950 2.450 1.00 0.00 +ATOM 102 H1 SLV 34 2.420 19.380 3.790 1.00 0.00 +ATOM 103 O SLV 35 13.720 10.910 16.180 1.00 0.00 +ATOM 104 H SLV 35 12.970 10.360 16.470 1.00 0.00 +ATOM 105 H1 SLV 35 14.480 10.420 16.540 1.00 0.00 +ATOM 106 O SLV 36 15.180 13.990 17.270 1.00 0.00 +ATOM 107 H SLV 36 15.870 14.280 16.640 1.00 0.00 +ATOM 108 H1 SLV 36 15.120 13.030 17.190 1.00 0.00 +ATOM 109 O SLV 37 12.750 12.870 1.420 1.00 0.00 +ATOM 110 H SLV 37 13.170 12.000 1.270 1.00 0.00 +ATOM 111 H1 SLV 37 13.420 13.570 1.490 1.00 0.00 +ATOM 112 O SLV 38 15.070 14.210 4.720 1.00 0.00 +ATOM 113 H SLV 38 15.710 14.610 4.110 1.00 0.00 +ATOM 114 H1 SLV 38 15.390 14.560 5.570 1.00 0.00 +ATOM 115 O SLV 39 7.910 10.630 13.720 1.00 0.00 +ATOM 116 H SLV 39 7.140 10.430 14.290 1.00 0.00 +ATOM 117 H1 SLV 39 8.070 9.830 13.190 1.00 0.00 +ATOM 118 O SLV 40 4.810 15.190 0.200 1.00 0.00 +ATOM 119 H SLV 40 4.130 15.420 0.860 1.00 0.00 +ATOM 120 H1 SLV 40 4.790 14.230 0.030 1.00 0.00 +ATOM 121 O SLV 41 10.390 16.430 14.270 1.00 0.00 +ATOM 122 H SLV 41 10.040 15.530 14.250 1.00 0.00 +ATOM 123 H1 SLV 41 11.050 16.560 13.560 1.00 0.00 +ATOM 124 O SLV 42 11.380 1.180 1.070 1.00 0.00 +ATOM 125 H SLV 42 10.500 1.080 1.470 1.00 0.00 +ATOM 126 H1 SLV 42 11.460 0.370 0.550 1.00 0.00 +ATOM 127 O SLV 43 10.470 17.290 9.870 1.00 0.00 +ATOM 128 H SLV 43 11.140 17.990 9.790 1.00 0.00 +ATOM 129 H1 SLV 43 10.380 17.150 10.830 1.00 0.00 +ATOM 130 O SLV 44 15.090 8.380 20.180 1.00 0.00 +ATOM 131 H SLV 44 14.120 8.350 20.080 1.00 0.00 +ATOM 132 H1 SLV 44 15.270 9.200 20.670 1.00 0.00 +ATOM 133 O SLV 45 0.440 5.240 19.060 1.00 0.00 +ATOM 134 H SLV 45 0.710 5.340 19.990 1.00 0.00 +ATOM 135 H1 SLV 45 0.740 4.340 18.850 1.00 0.00 +ATOM 136 O SLV 46 15.070 20.080 21.260 1.00 0.00 +ATOM 137 H SLV 46 14.230 20.250 0.377 1.00 0.00 +ATOM 138 H1 SLV 46 15.460 19.280 0.287 1.00 0.00 +ATOM 139 O SLV 47 2.690 5.280 9.490 1.00 0.00 +ATOM 140 H SLV 47 2.820 4.470 8.970 1.00 0.00 +ATOM 141 H1 SLV 47 1.760 5.530 9.320 1.00 0.00 +ATOM 142 O SLV 48 16.790 6.480 10.170 1.00 0.00 +ATOM 143 H SLV 48 15.820 6.600 10.140 1.00 0.00 +ATOM 144 H1 SLV 48 16.950 5.720 9.580 1.00 0.00 +ATOM 145 O SLV 49 20.110 14.400 20.650 1.00 0.00 +ATOM 146 H SLV 49 19.500 15.140 20.530 1.00 0.00 +ATOM 147 H1 SLV 49 19.960 14.100 0.207 1.00 0.00 +ATOM 148 O SLV 50 7.190 18.190 10.360 1.00 0.00 +ATOM 149 H SLV 50 7.900 17.600 10.050 1.00 0.00 +ATOM 150 H1 SLV 50 7.630 19.020 10.620 1.00 0.00 +ATOM 151 O SLV 51 19.620 3.950 20.580 1.00 0.00 +ATOM 152 H SLV 51 18.940 4.420 21.100 1.00 0.00 +ATOM 153 H1 SLV 51 19.220 3.150 20.200 1.00 0.00 +ATOM 154 O SLV 52 17.600 19.420 5.180 1.00 0.00 +ATOM 155 H SLV 52 17.230 18.560 4.890 1.00 0.00 +ATOM 156 H1 SLV 52 18.530 19.240 5.380 1.00 0.00 +ATOM 157 O SLV 53 8.570 20.600 4.730 1.00 0.00 +ATOM 158 H SLV 53 8.800 19.910 5.370 1.00 0.00 +ATOM 159 H1 SLV 53 9.410 21.080 4.590 1.00 0.00 +ATOM 160 O SLV 54 13.190 17.620 11.760 1.00 0.00 +ATOM 161 H SLV 54 13.920 18.130 11.370 1.00 0.00 +ATOM 162 H1 SLV 54 13.270 16.710 11.420 1.00 0.00 +ATOM 163 O SLV 55 18.870 17.260 20.190 1.00 0.00 +ATOM 164 H SLV 55 19.090 16.980 19.280 1.00 0.00 +ATOM 165 H1 SLV 55 18.840 18.230 20.130 1.00 0.00 +ATOM 166 O SLV 56 4.740 11.140 10.280 1.00 0.00 +ATOM 167 H SLV 56 5.130 10.310 10.610 1.00 0.00 +ATOM 168 H1 SLV 56 5.470 11.750 10.100 1.00 0.00 +ATOM 169 O SLV 57 16.720 8.620 17.220 1.00 0.00 +ATOM 170 H SLV 57 16.740 8.940 18.140 1.00 0.00 +ATOM 171 H1 SLV 57 17.600 8.810 16.850 1.00 0.00 +ATOM 172 O SLV 58 13.950 4.420 19.480 1.00 0.00 +ATOM 173 H SLV 58 13.040 4.100 19.560 1.00 0.00 +ATOM 174 H1 SLV 58 13.920 5.370 19.680 1.00 0.00 +ATOM 175 O SLV 59 10.110 12.530 5.210 1.00 0.00 +ATOM 176 H SLV 59 11.030 12.510 4.890 1.00 0.00 +ATOM 177 H1 SLV 59 10.100 13.060 6.020 1.00 0.00 +ATOM 178 O SLV 60 3.280 0.850 1.260 1.00 0.00 +ATOM 179 H SLV 60 2.490 1.400 1.420 1.00 0.00 +ATOM 180 H1 SLV 60 3.100 21.303 1.580 1.00 0.00 +ATOM 181 O SLV 61 6.710 18.490 2.490 1.00 0.00 +ATOM 182 H SLV 61 7.610 18.780 2.740 1.00 0.00 +ATOM 183 H1 SLV 61 6.680 17.520 2.520 1.00 0.00 +ATOM 184 O SLV 62 18.080 20.660 8.580 1.00 0.00 +ATOM 185 H SLV 62 17.700 21.290 7.940 1.00 0.00 +ATOM 186 H1 SLV 62 18.730 21.190 9.070 1.00 0.00 +ATOM 187 O SLV 63 20.980 4.390 5.480 1.00 0.00 +ATOM 188 H SLV 63 21.240 3.520 5.820 1.00 0.00 +ATOM 189 H1 SLV 63 0.307 4.670 4.840 1.00 0.00 +ATOM 190 O SLV 64 0.960 9.430 12.440 1.00 0.00 +ATOM 191 H SLV 64 0.460 8.650 12.150 1.00 0.00 +ATOM 192 H1 SLV 64 0.740 9.530 13.380 1.00 0.00 +ATOM 193 O SLV 65 12.240 4.300 6.630 1.00 0.00 +ATOM 194 H SLV 65 13.020 4.000 7.140 1.00 0.00 +ATOM 195 H1 SLV 65 12.610 5.010 6.080 1.00 0.00 +ATOM 196 O SLV 66 0.140 13.550 12.470 1.00 0.00 +ATOM 197 H SLV 66 20.703 13.220 12.010 1.00 0.00 +ATOM 198 H1 SLV 66 0.620 12.800 12.850 1.00 0.00 +ATOM 199 O SLV 67 17.710 12.810 4.350 1.00 0.00 +ATOM 200 H SLV 67 16.910 12.290 4.180 1.00 0.00 +ATOM 201 H1 SLV 67 17.960 12.200 5.060 1.00 0.00 +ATOM 202 O SLV 68 3.580 5.300 14.580 1.00 0.00 +ATOM 203 H SLV 68 3.060 4.700 15.150 1.00 0.00 +ATOM 204 H1 SLV 68 3.970 4.690 13.940 1.00 0.00 +ATOM 205 O SLV 69 9.220 3.200 13.270 1.00 0.00 +ATOM 206 H SLV 69 8.380 2.700 13.310 1.00 0.00 +ATOM 207 H1 SLV 69 9.520 3.270 12.350 1.00 0.00 +ATOM 208 O SLV 70 5.500 7.710 7.790 1.00 0.00 +ATOM 209 H SLV 70 5.820 8.020 8.660 1.00 0.00 +ATOM 210 H1 SLV 70 6.200 7.840 7.120 1.00 0.00 +ATOM 211 O SLV 71 20.150 18.630 11.800 1.00 0.00 +ATOM 212 H SLV 71 19.200 18.440 11.930 1.00 0.00 +ATOM 213 H1 SLV 71 20.380 19.410 12.330 1.00 0.00 +ATOM 214 O SLV 72 1.710 9.330 3.600 1.00 0.00 +ATOM 215 H SLV 72 2.100 10.140 3.970 1.00 0.00 +ATOM 216 H1 SLV 72 1.690 8.700 4.340 1.00 0.00 +ATOM 217 O SLV 73 20.680 6.530 9.520 1.00 0.00 +ATOM 218 H SLV 73 20.910 7.300 10.090 1.00 0.00 +ATOM 219 H1 SLV 73 19.900 6.850 9.030 1.00 0.00 +ATOM 220 O SLV 74 4.100 10.320 13.620 1.00 0.00 +ATOM 221 H SLV 74 4.340 10.810 12.820 1.00 0.00 +ATOM 222 H1 SLV 74 3.270 9.910 13.340 1.00 0.00 +ATOM 223 O SLV 75 11.820 13.760 11.340 1.00 0.00 +ATOM 224 H SLV 75 12.540 13.940 10.710 1.00 0.00 +ATOM 225 H1 SLV 75 11.760 12.800 11.440 1.00 0.00 +ATOM 226 O SLV 76 18.460 8.420 11.710 1.00 0.00 +ATOM 227 H SLV 76 17.660 8.400 11.150 1.00 0.00 +ATOM 228 H1 SLV 76 18.190 8.180 12.610 1.00 0.00 +ATOM 229 O SLV 77 17.480 11.540 15.700 1.00 0.00 +ATOM 230 H SLV 77 18.320 11.930 15.980 1.00 0.00 +ATOM 231 H1 SLV 77 17.480 10.610 16.010 1.00 0.00 +ATOM 232 O SLV 78 0.750 8.410 20.680 1.00 0.00 +ATOM 233 H SLV 78 0.500 9.310 20.430 1.00 0.00 +ATOM 234 H1 SLV 78 1.550 8.470 21.230 1.00 0.00 +ATOM 235 O SLV 79 19.980 16.950 8.940 1.00 0.00 +ATOM 236 H SLV 79 19.260 16.680 8.340 1.00 0.00 +ATOM 237 H1 SLV 79 19.580 16.800 9.810 1.00 0.00 +ATOM 238 O SLV 80 20.590 1.090 3.580 1.00 0.00 +ATOM 239 H SLV 80 19.920 0.470 3.900 1.00 0.00 +ATOM 240 H1 SLV 80 21.310 1.130 4.240 1.00 0.00 +ATOM 241 O SLV 81 9.460 11.040 2.200 1.00 0.00 +ATOM 242 H SLV 81 9.240 10.090 2.230 1.00 0.00 +ATOM 243 H1 SLV 81 10.260 11.210 2.730 1.00 0.00 +ATOM 244 O SLV 82 2.220 17.880 19.950 1.00 0.00 +ATOM 245 H SLV 82 2.550 18.580 20.540 1.00 0.00 +ATOM 246 H1 SLV 82 2.030 17.130 20.540 1.00 0.00 +ATOM 247 O SLV 83 5.990 6.840 19.400 1.00 0.00 +ATOM 248 H SLV 83 6.420 7.440 20.030 1.00 0.00 +ATOM 249 H1 SLV 83 6.380 5.990 19.680 1.00 0.00 +ATOM 250 O SLV 84 15.590 1.330 13.430 1.00 0.00 +ATOM 251 H SLV 84 15.770 0.620 12.790 1.00 0.00 +ATOM 252 H1 SLV 84 15.740 1.000 14.330 1.00 0.00 +ATOM 253 O SLV 85 7.650 6.500 2.680 1.00 0.00 +ATOM 254 H SLV 85 8.600 6.410 2.870 1.00 0.00 +ATOM 255 H1 SLV 85 7.210 6.460 3.550 1.00 0.00 +ATOM 256 O SLV 86 11.010 13.570 16.540 1.00 0.00 +ATOM 257 H SLV 86 11.820 13.990 16.880 1.00 0.00 +ATOM 258 H1 SLV 86 10.660 13.020 17.260 1.00 0.00 +ATOM 259 O SLV 87 21.060 11.380 1.810 1.00 0.00 +ATOM 260 H SLV 87 0.227 11.410 2.630 1.00 0.00 +ATOM 261 H1 SLV 87 20.840 10.440 1.740 1.00 0.00 +ATOM 262 O SLV 88 16.320 1.590 10.010 1.00 0.00 +ATOM 263 H SLV 88 16.050 2.470 10.340 1.00 0.00 +ATOM 264 H1 SLV 88 15.550 1.200 9.570 1.00 0.00 +ATOM 265 O SLV 89 14.100 3.970 11.500 1.00 0.00 +ATOM 266 H SLV 89 14.720 4.690 11.320 1.00 0.00 +ATOM 267 H1 SLV 89 13.550 3.730 10.730 1.00 0.00 +ATOM 268 O SLV 90 9.100 3.670 10.210 1.00 0.00 +ATOM 269 H SLV 90 9.330 3.340 9.320 1.00 0.00 +ATOM 270 H1 SLV 90 8.130 3.770 10.260 1.00 0.00 +ATOM 271 O SLV 91 20.330 7.020 15.920 1.00 0.00 +ATOM 272 H SLV 91 20.080 6.080 15.810 1.00 0.00 +ATOM 273 H1 SLV 91 20.340 7.170 16.880 1.00 0.00 +ATOM 274 O SLV 92 7.290 17.300 13.730 1.00 0.00 +ATOM 275 H SLV 92 8.100 16.980 14.170 1.00 0.00 +ATOM 276 H1 SLV 92 7.520 18.170 13.360 1.00 0.00 +ATOM 277 O SLV 93 8.890 19.600 0.340 1.00 0.00 +ATOM 278 H SLV 93 9.760 19.360 21.323 1.00 0.00 +ATOM 279 H1 SLV 93 8.270 18.940 -0.000 1.00 0.00 +ATOM 280 O SLV 94 5.740 14.130 3.000 1.00 0.00 +ATOM 281 H SLV 94 6.290 13.350 2.810 1.00 0.00 +ATOM 282 H1 SLV 94 6.480 14.730 2.770 1.00 0.00 +ATOM 283 O SLV 95 6.310 4.770 5.380 1.00 0.00 +ATOM 284 H SLV 95 5.750 4.000 5.170 1.00 0.00 +ATOM 285 H1 SLV 95 6.580 4.740 6.310 1.00 0.00 +ATOM 286 O SLV 96 21.080 3.260 13.290 1.00 0.00 +ATOM 287 H SLV 96 20.560 3.620 12.550 1.00 0.00 +ATOM 288 H1 SLV 96 20.500 2.620 13.740 1.00 0.00 +ATOM 289 O SLV 97 8.150 10.300 4.910 1.00 0.00 +ATOM 290 H SLV 97 8.680 11.020 5.280 1.00 0.00 +ATOM 291 H1 SLV 97 7.370 10.790 4.580 1.00 0.00 +ATOM 292 O SLV 98 17.350 6.820 14.290 1.00 0.00 +ATOM 293 H SLV 98 18.310 6.790 14.470 1.00 0.00 +ATOM 294 H1 SLV 98 16.990 6.380 15.070 1.00 0.00 +ATOM 295 O SLV 99 9.150 13.940 8.340 1.00 0.00 +ATOM 296 H SLV 99 9.210 14.270 9.250 1.00 0.00 +ATOM 297 H1 SLV 99 8.450 14.470 7.940 1.00 0.00 +ATOM 298 O SLV 100 16.190 10.090 9.780 1.00 0.00 +ATOM 299 H SLV 100 15.820 9.330 9.300 1.00 0.00 +ATOM 300 H1 SLV 100 16.340 10.670 9.020 1.00 0.00 +ATOM 301 C URA 101 13.960 17.050 3.310 1.00 0.00 +ATOM 302 O URA 101 14.870 16.570 2.640 1.00 0.00 +ATOM 303 N URA 101 12.830 17.510 2.680 1.00 0.00 +ATOM 304 N1 URA 101 14.340 17.630 4.510 1.00 0.00 +ATOM 305 H URA 101 12.600 17.040 1.810 1.00 0.00 +ATOM 306 H1 URA 101 12.050 17.910 3.190 1.00 0.00 +ATOM 307 H2 URA 101 15.210 17.320 4.920 1.00 0.00 +ATOM 308 H3 URA 101 13.870 18.450 4.880 1.00 0.00 +ATOM 309 C URA 102 0.400 12.940 8.270 1.00 0.00 +ATOM 310 O URA 102 20.873 12.890 7.400 1.00 0.00 +ATOM 311 N URA 102 0.210 13.760 9.400 1.00 0.00 +ATOM 312 N1 URA 102 1.170 11.770 8.370 1.00 0.00 +ATOM 313 H URA 102 0.810 13.650 10.220 1.00 0.00 +ATOM 314 H1 URA 102 20.723 14.330 9.440 1.00 0.00 +ATOM 315 H2 URA 102 1.250 11.260 7.490 1.00 0.00 +ATOM 316 H3 URA 102 1.840 11.580 9.110 1.00 0.00 +ATOM 317 C URA 103 12.270 6.520 10.330 1.00 0.00 +ATOM 318 O URA 103 12.760 6.800 9.260 1.00 0.00 +ATOM 319 N URA 103 11.450 5.370 10.400 1.00 0.00 +ATOM 320 N1 URA 103 12.810 7.020 11.510 1.00 0.00 +ATOM 321 H URA 103 11.370 4.820 9.560 1.00 0.00 +ATOM 322 H1 URA 103 10.810 5.150 11.160 1.00 0.00 +ATOM 323 H2 URA 103 13.750 7.390 11.450 1.00 0.00 +ATOM 324 H3 URA 103 12.370 6.780 12.390 1.00 0.00 +ATOM 325 C URA 104 16.140 4.520 5.000 1.00 0.00 +ATOM 326 O URA 104 15.400 3.620 5.250 1.00 0.00 +ATOM 327 N URA 104 15.680 5.810 4.910 1.00 0.00 +ATOM 328 N1 URA 104 17.500 4.430 5.120 1.00 0.00 +ATOM 329 H URA 104 14.690 5.830 4.670 1.00 0.00 +ATOM 330 H1 URA 104 16.330 6.580 4.790 1.00 0.00 +ATOM 331 H2 URA 104 17.960 3.530 5.180 1.00 0.00 +ATOM 332 H3 URA 104 18.040 5.260 5.310 1.00 0.00 +ATOM 333 C URA 105 10.140 8.250 12.940 1.00 0.00 +ATOM 334 O URA 105 9.600 8.860 12.010 1.00 0.00 +ATOM 335 N URA 105 9.400 7.270 13.520 1.00 0.00 +ATOM 336 N1 URA 105 10.810 9.120 13.860 1.00 0.00 +ATOM 337 H URA 105 8.430 7.250 13.240 1.00 0.00 +ATOM 338 H1 URA 105 9.690 7.030 14.460 1.00 0.00 +ATOM 339 H2 URA 105 10.480 10.080 13.840 1.00 0.00 +ATOM 340 H3 URA 105 11.000 8.770 14.790 1.00 0.00 +ATOM 341 C URA 106 12.470 0.580 5.310 1.00 0.00 +ATOM 342 O URA 106 11.820 20.953 5.600 1.00 0.00 +ATOM 343 N URA 106 13.560 1.030 6.090 1.00 0.00 +ATOM 344 N1 URA 106 11.860 1.560 4.470 1.00 0.00 +ATOM 345 H URA 106 13.840 0.530 6.920 1.00 0.00 +ATOM 346 H1 URA 106 14.220 1.570 5.540 1.00 0.00 +ATOM 347 H2 URA 106 11.050 1.290 3.910 1.00 0.00 +ATOM 348 H3 URA 106 12.000 2.510 4.760 1.00 0.00 +ATOM 349 C URA 107 14.160 5.800 16.110 1.00 0.00 +ATOM 350 O URA 107 13.180 6.520 15.960 1.00 0.00 +ATOM 351 N URA 107 14.540 4.950 15.080 1.00 0.00 +ATOM 352 N1 URA 107 15.260 6.210 16.850 1.00 0.00 +ATOM 353 H URA 107 13.900 4.800 14.300 1.00 0.00 +ATOM 354 H1 URA 107 15.440 4.490 15.040 1.00 0.00 +ATOM 355 H2 URA 107 15.300 7.060 17.390 1.00 0.00 +ATOM 356 H3 URA 107 16.060 5.610 16.710 1.00 0.00 +ATOM 357 C URA 108 19.020 9.550 7.620 1.00 0.00 +ATOM 358 O URA 108 18.550 8.480 7.260 1.00 0.00 +ATOM 359 N URA 108 19.090 10.610 6.720 1.00 0.00 +ATOM 360 N1 URA 108 19.920 9.570 8.670 1.00 0.00 +ATOM 361 H URA 108 18.510 10.470 5.900 1.00 0.00 +ATOM 362 H1 URA 108 19.610 11.470 6.830 1.00 0.00 +ATOM 363 H2 URA 108 19.830 8.940 9.460 1.00 0.00 +ATOM 364 H3 URA 108 20.680 10.230 8.700 1.00 0.00 +ATOM 365 C URA 109 8.000 9.140 20.860 1.00 0.00 +ATOM 366 O URA 109 8.420 9.200 19.740 1.00 0.00 +ATOM 367 N URA 109 6.970 9.960 21.300 1.00 0.00 +ATOM 368 N1 URA 109 8.360 8.010 0.277 1.00 0.00 +ATOM 369 H URA 109 6.700 10.770 20.750 1.00 0.00 +ATOM 370 H1 URA 109 6.580 9.880 0.877 1.00 0.00 +ATOM 371 H2 URA 109 8.980 7.340 21.190 1.00 0.00 +ATOM 372 H3 URA 109 7.740 7.760 1.027 1.00 0.00 +ATOM 373 N AMK 110 10.150 17.020 3.920 1.00 0.00 +ATOM 374 H AMK 110 10.650 16.380 3.300 1.00 0.00 +ATOM 375 H1 AMK 110 10.460 16.760 4.850 1.00 0.00 +ATOM 376 H2 AMK 110 9.160 16.810 3.900 1.00 0.00 +ATOM 377 N AMK 111 3.660 13.620 15.010 1.00 0.00 +ATOM 378 H AMK 111 4.660 13.520 15.130 1.00 0.00 +ATOM 379 H1 AMK 111 3.240 13.710 15.940 1.00 0.00 +ATOM 380 H2 AMK 111 3.350 12.750 14.580 1.00 0.00 +ATOM 381 N AMK 112 0.530 15.330 17.120 1.00 0.00 +ATOM 382 H AMK 112 0.210 14.880 16.260 1.00 0.00 +ATOM 383 H1 AMK 112 1.040 16.170 16.850 1.00 0.00 +ATOM 384 H2 AMK 112 1.210 14.700 17.540 1.00 0.00 +ATOM 385 N AMK 113 9.000 1.200 7.510 1.00 0.00 +ATOM 386 H AMK 113 8.370 0.420 7.290 1.00 0.00 +ATOM 387 H1 AMK 113 9.850 0.970 7.010 1.00 0.00 +ATOM 388 H2 AMK 113 9.140 1.280 8.510 1.00 0.00 +ATOM 389 N AMK 114 14.710 8.800 14.190 1.00 0.00 +ATOM 390 H AMK 114 15.550 8.210 14.240 1.00 0.00 +ATOM 391 H1 AMK 114 14.830 9.440 14.980 1.00 0.00 +ATOM 392 H2 AMK 114 13.940 8.220 14.510 1.00 0.00 +ATOM 393 N AMK 115 2.980 3.180 6.790 1.00 0.00 +ATOM 394 H AMK 115 3.330 2.620 7.560 1.00 0.00 +ATOM 395 H1 AMK 115 3.560 2.980 5.980 1.00 0.00 +ATOM 396 H2 AMK 115 3.120 4.160 7.040 1.00 0.00 +ATOM 397 N AMK 116 2.540 17.150 8.880 1.00 0.00 +ATOM 398 H AMK 116 1.590 17.290 9.210 1.00 0.00 +ATOM 399 H1 AMK 116 2.800 16.280 9.340 1.00 0.00 +ATOM 400 H2 AMK 116 3.140 17.890 9.240 1.00 0.00 +ATOM 401 N AMK 117 1.570 20.400 9.950 1.00 0.00 +ATOM 402 H AMK 117 2.160 19.910 9.280 1.00 0.00 +ATOM 403 H1 AMK 117 0.690 19.890 9.970 1.00 0.00 +ATOM 404 H2 AMK 117 1.300 21.220 9.390 1.00 0.00 +ATOM 405 N AMK 118 0.100 0.080 12.590 1.00 0.00 +ATOM 406 H AMK 118 21.013 0.620 11.840 1.00 0.00 +ATOM 407 H1 AMK 118 0.610 0.770 13.130 1.00 0.00 +ATOM 408 H2 AMK 118 0.820 20.843 12.180 1.00 0.00 +ATOM 409 N AMK 119 9.190 8.770 16.610 1.00 0.00 +ATOM 410 H AMK 119 9.460 9.580 17.170 1.00 0.00 +ATOM 411 H1 AMK 119 8.220 8.950 16.370 1.00 0.00 +ATOM 412 H2 AMK 119 9.210 7.980 17.250 1.00 0.00 +ATOM 413 N AMK 120 17.740 11.090 1.030 1.00 0.00 +ATOM 414 H AMK 120 17.500 11.580 1.890 1.00 0.00 +ATOM 415 H1 AMK 120 18.690 10.800 1.270 1.00 0.00 +ATOM 416 H2 AMK 120 17.830 11.790 0.290 1.00 0.00 +ATOM 417 N AMK 121 12.260 5.180 1.300 1.00 0.00 +ATOM 418 H AMK 121 11.520 4.480 1.310 1.00 0.00 +ATOM 419 H1 AMK 121 12.100 5.970 0.680 1.00 0.00 +ATOM 420 H2 AMK 121 13.090 4.650 1.050 1.00 0.00 +ATOM 421 N AMK 122 11.630 6.810 3.980 1.00 0.00 +ATOM 422 H AMK 122 10.960 7.430 4.420 1.00 0.00 +ATOM 423 H1 AMK 122 12.490 7.360 3.900 1.00 0.00 +ATOM 424 H2 AMK 122 11.340 6.590 3.030 1.00 0.00 +ATOM 425 N AMK 123 17.110 5.830 1.430 1.00 0.00 +ATOM 426 H AMK 123 17.280 4.830 1.280 1.00 0.00 +ATOM 427 H1 AMK 123 16.170 6.030 1.110 1.00 0.00 +ATOM 428 H2 AMK 123 17.700 6.340 0.770 1.00 0.00 +ATOM 429 N AMK 124 11.350 9.020 0.980 1.00 0.00 +ATOM 430 H AMK 124 11.520 9.030 21.333 1.00 0.00 +ATOM 431 H1 AMK 124 10.330 8.990 1.070 1.00 0.00 +ATOM 432 H2 AMK 124 11.660 9.890 1.420 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 0.25000 step= 500 +REMARK THIS IS A SIMULATION BOX +CRYST1 21.353 21.353 21.353 90.00 90.00 90.00 P 1 1 +MODEL 2 +ATOM 1 O SLV 1 2.763 7.644 18.020 1.00 0.00 +ATOM 2 H SLV 1 3.237 7.172 17.320 1.00 0.00 +ATOM 3 H1 SLV 1 3.119 8.553 18.054 1.00 0.00 +ATOM 4 O SLV 2 20.192 8.011 5.085 1.00 0.00 +ATOM 5 H SLV 2 19.964 8.611 5.824 1.00 0.00 +ATOM 6 H1 SLV 2 19.650 7.206 5.226 1.00 0.00 +ATOM 7 O SLV 3 18.263 15.909 6.301 1.00 0.00 +ATOM 8 H SLV 3 17.929 15.027 6.576 1.00 0.00 +ATOM 9 H1 SLV 3 17.783 16.626 6.759 1.00 0.00 +ATOM 10 O SLV 4 5.727 6.979 14.397 1.00 0.00 +ATOM 11 H SLV 4 5.058 6.362 13.997 1.00 0.00 +ATOM 12 H1 SLV 4 6.307 6.379 14.917 1.00 0.00 +ATOM 13 O SLV 5 10.339 3.275 3.118 1.00 0.00 +ATOM 14 H SLV 5 11.113 3.757 3.494 1.00 0.00 +ATOM 15 H1 SLV 5 9.666 3.933 2.833 1.00 0.00 +ATOM 16 O SLV 6 17.506 1.011 5.275 1.00 0.00 +ATOM 17 H SLV 6 18.400 1.260 5.020 1.00 0.00 +ATOM 18 H1 SLV 6 17.313 0.120 4.960 1.00 0.00 +ATOM 19 O SLV 7 11.192 18.618 16.581 1.00 0.00 +ATOM 20 H SLV 7 10.908 19.037 15.767 1.00 0.00 +ATOM 21 H1 SLV 7 11.940 19.155 16.859 1.00 0.00 +ATOM 22 O SLV 8 2.308 18.438 15.355 1.00 0.00 +ATOM 23 H SLV 8 3.201 18.039 15.288 1.00 0.00 +ATOM 24 H1 SLV 8 1.699 17.780 14.942 1.00 0.00 +ATOM 25 O SLV 9 12.088 17.806 6.397 1.00 0.00 +ATOM 26 H SLV 9 11.444 17.802 7.131 1.00 0.00 +ATOM 27 H1 SLV 9 11.690 18.363 5.705 1.00 0.00 +ATOM 28 O SLV 10 1.134 14.296 0.780 1.00 0.00 +ATOM 29 H SLV 10 0.842 14.966 1.422 1.00 0.00 +ATOM 30 H1 SLV 10 0.971 13.433 1.206 1.00 0.00 +ATOM 31 O SLV 11 15.373 20.863 4.064 1.00 0.00 +ATOM 32 H SLV 11 14.547 20.793 4.581 1.00 0.00 +ATOM 33 H1 SLV 11 15.162 20.765 3.120 1.00 0.00 +ATOM 34 O SLV 12 12.361 20.321 19.754 1.00 0.00 +ATOM 35 H SLV 12 11.635 19.805 19.389 1.00 0.00 +ATOM 36 H1 SLV 12 12.160 21.166 20.179 1.00 0.00 +ATOM 37 O SLV 13 3.269 11.384 20.200 1.00 0.00 +ATOM 38 H SLV 13 2.702 11.310 19.410 1.00 0.00 +ATOM 39 H1 SLV 13 3.434 10.450 20.436 1.00 0.00 +ATOM 40 O SLV 14 18.573 4.628 11.461 1.00 0.00 +ATOM 41 H SLV 14 19.510 4.562 11.752 1.00 0.00 +ATOM 42 H1 SLV 14 18.098 5.120 12.161 1.00 0.00 +ATOM 43 O SLV 15 15.704 9.273 2.885 1.00 0.00 +ATOM 44 H SLV 15 15.709 8.317 2.752 1.00 0.00 +ATOM 45 H1 SLV 15 16.553 9.598 3.220 1.00 0.00 +ATOM 46 O SLV 16 18.822 12.211 9.819 1.00 0.00 +ATOM 47 H SLV 16 18.106 12.092 10.479 1.00 0.00 +ATOM 48 H1 SLV 16 19.144 11.303 9.631 1.00 0.00 +ATOM 49 O SLV 17 9.795 5.880 19.905 1.00 0.00 +ATOM 50 H SLV 17 10.707 6.229 19.755 1.00 0.00 +ATOM 51 H1 SLV 17 9.244 6.692 19.992 1.00 0.00 +ATOM 52 O SLV 18 16.155 11.817 19.472 1.00 0.00 +ATOM 53 H SLV 18 16.039 12.774 19.346 1.00 0.00 +ATOM 54 H1 SLV 18 16.341 11.730 20.428 1.00 0.00 +ATOM 55 O SLV 19 16.906 19.634 14.451 1.00 0.00 +ATOM 56 H SLV 19 17.176 18.743 14.225 1.00 0.00 +ATOM 57 H1 SLV 19 16.964 20.210 13.681 1.00 0.00 +ATOM 58 O SLV 20 15.931 19.310 17.890 1.00 0.00 +ATOM 59 H SLV 20 15.274 18.662 18.176 1.00 0.00 +ATOM 60 H1 SLV 20 16.232 18.962 17.043 1.00 0.00 +ATOM 61 O SLV 21 1.253 0.591 6.603 1.00 0.00 +ATOM 62 H SLV 21 1.298 1.240 7.313 1.00 0.00 +ATOM 63 H1 SLV 21 0.490 0.028 6.727 1.00 0.00 +ATOM 64 O SLV 22 0.219 1.149 17.801 1.00 0.00 +ATOM 65 H SLV 22 0.040 1.851 18.446 1.00 0.00 +ATOM 66 H1 SLV 22 0.013 0.327 18.278 1.00 0.00 +ATOM 67 O SLV 23 15.575 15.704 9.168 1.00 0.00 +ATOM 68 H SLV 23 14.925 14.974 9.094 1.00 0.00 +ATOM 69 H1 SLV 23 15.151 16.532 9.498 1.00 0.00 +ATOM 70 O SLV 24 3.938 5.801 3.163 1.00 0.00 +ATOM 71 H SLV 24 4.521 5.260 3.726 1.00 0.00 +ATOM 72 H1 SLV 24 3.124 6.076 3.628 1.00 0.00 +ATOM 73 O SLV 25 16.621 1.040 17.206 1.00 0.00 +ATOM 74 H SLV 25 17.353 1.511 17.652 1.00 0.00 +ATOM 75 H1 SLV 25 16.818 0.096 17.430 1.00 0.00 +ATOM 76 O SLV 26 12.157 4.032 18.851 1.00 0.00 +ATOM 77 H SLV 26 11.351 4.001 19.381 1.00 0.00 +ATOM 78 H1 SLV 26 11.934 3.841 17.917 1.00 0.00 +ATOM 79 O SLV 27 8.579 17.884 6.598 1.00 0.00 +ATOM 80 H SLV 27 8.011 18.574 6.222 1.00 0.00 +ATOM 81 H1 SLV 27 9.018 18.258 7.383 1.00 0.00 +ATOM 82 O SLV 28 10.024 0.055 18.041 1.00 0.00 +ATOM 83 H SLV 28 10.606 21.078 17.323 1.00 0.00 +ATOM 84 H1 SLV 28 9.130 0.190 17.668 1.00 0.00 +ATOM 85 O SLV 29 3.715 12.059 6.100 1.00 0.00 +ATOM 86 H SLV 29 4.327 12.397 5.417 1.00 0.00 +ATOM 87 H1 SLV 29 3.934 11.128 6.286 1.00 0.00 +ATOM 88 O SLV 30 11.245 0.786 15.127 1.00 0.00 +ATOM 89 H SLV 30 10.946 0.454 14.285 1.00 0.00 +ATOM 90 H1 SLV 30 12.045 0.384 15.423 1.00 0.00 +ATOM 91 O SLV 31 15.099 19.957 10.107 1.00 0.00 +ATOM 92 H SLV 31 14.958 19.532 9.239 1.00 0.00 +ATOM 93 H1 SLV 31 15.756 20.661 9.947 1.00 0.00 +ATOM 94 O SLV 32 7.900 7.982 8.814 1.00 0.00 +ATOM 95 H SLV 32 7.871 8.365 9.701 1.00 0.00 +ATOM 96 H1 SLV 32 8.530 7.246 8.908 1.00 0.00 +ATOM 97 O SLV 33 20.156 11.171 18.896 1.00 0.00 +ATOM 98 H SLV 33 20.486 10.272 19.100 1.00 0.00 +ATOM 99 H1 SLV 33 19.211 11.170 19.130 1.00 0.00 +ATOM 100 O SLV 34 1.460 18.903 3.428 1.00 0.00 +ATOM 101 H SLV 34 1.743 19.582 2.801 1.00 0.00 +ATOM 102 H1 SLV 34 0.532 18.669 3.263 1.00 0.00 +ATOM 103 O SLV 35 15.101 10.226 16.066 1.00 0.00 +ATOM 104 H SLV 35 15.393 10.779 16.805 1.00 0.00 +ATOM 105 H1 SLV 35 14.257 10.621 15.802 1.00 0.00 +ATOM 106 O SLV 36 14.264 14.164 16.312 1.00 0.00 +ATOM 107 H SLV 36 14.269 13.214 16.173 1.00 0.00 +ATOM 108 H1 SLV 36 13.516 14.284 16.893 1.00 0.00 +ATOM 109 O SLV 37 11.943 11.883 2.439 1.00 0.00 +ATOM 110 H SLV 37 12.245 11.623 3.337 1.00 0.00 +ATOM 111 H1 SLV 37 12.694 12.276 1.961 1.00 0.00 +ATOM 112 O SLV 38 14.461 14.000 4.827 1.00 0.00 +ATOM 113 H SLV 38 14.837 13.984 3.922 1.00 0.00 +ATOM 114 H1 SLV 38 14.862 14.780 5.275 1.00 0.00 +ATOM 115 O SLV 39 7.293 10.665 13.792 1.00 0.00 +ATOM 116 H SLV 39 8.262 10.648 13.903 1.00 0.00 +ATOM 117 H1 SLV 39 7.097 9.792 13.425 1.00 0.00 +ATOM 118 O SLV 40 4.335 14.270 20.777 1.00 0.00 +ATOM 119 H SLV 40 4.391 14.755 19.919 1.00 0.00 +ATOM 120 H1 SLV 40 3.875 13.432 20.521 1.00 0.00 +ATOM 121 O SLV 41 11.628 16.549 13.472 1.00 0.00 +ATOM 122 H SLV 41 12.229 17.300 13.567 1.00 0.00 +ATOM 123 H1 SLV 41 10.771 16.857 13.126 1.00 0.00 +ATOM 124 O SLV 42 13.170 2.175 1.077 1.00 0.00 +ATOM 125 H SLV 42 13.968 2.415 1.607 1.00 0.00 +ATOM 126 H1 SLV 42 12.393 2.604 1.489 1.00 0.00 +ATOM 127 O SLV 43 11.009 17.717 9.848 1.00 0.00 +ATOM 128 H SLV 43 10.545 18.225 10.544 1.00 0.00 +ATOM 129 H1 SLV 43 11.168 18.324 9.100 1.00 0.00 +ATOM 130 O SLV 44 14.619 9.315 18.818 1.00 0.00 +ATOM 131 H SLV 44 15.290 9.919 19.199 1.00 0.00 +ATOM 132 H1 SLV 44 13.907 9.875 18.461 1.00 0.00 +ATOM 133 O SLV 45 1.052 4.380 18.919 1.00 0.00 +ATOM 134 H SLV 45 0.863 3.585 19.459 1.00 0.00 +ATOM 135 H1 SLV 45 1.853 4.170 18.396 1.00 0.00 +ATOM 136 O SLV 46 14.876 20.896 0.202 1.00 0.00 +ATOM 137 H SLV 46 14.093 20.898 0.790 1.00 0.00 +ATOM 138 H1 SLV 46 14.707 0.208 20.868 1.00 0.00 +ATOM 139 O SLV 47 1.931 3.990 10.535 1.00 0.00 +ATOM 140 H SLV 47 2.613 3.982 9.857 1.00 0.00 +ATOM 141 H1 SLV 47 1.870 3.054 10.764 1.00 0.00 +ATOM 142 O SLV 48 16.502 6.350 9.812 1.00 0.00 +ATOM 143 H SLV 48 16.177 6.737 10.643 1.00 0.00 +ATOM 144 H1 SLV 48 16.723 7.113 9.252 1.00 0.00 +ATOM 145 O SLV 49 18.874 14.033 20.872 1.00 0.00 +ATOM 146 H SLV 49 18.668 14.318 19.969 1.00 0.00 +ATOM 147 H1 SLV 49 19.845 14.049 20.977 1.00 0.00 +ATOM 148 O SLV 50 7.587 18.927 9.635 1.00 0.00 +ATOM 149 H SLV 50 7.570 19.668 10.270 1.00 0.00 +ATOM 150 H1 SLV 50 7.021 18.219 9.996 1.00 0.00 +ATOM 151 O SLV 51 19.348 2.906 0.601 1.00 0.00 +ATOM 152 H SLV 51 18.568 3.046 1.185 1.00 0.00 +ATOM 153 H1 SLV 51 19.001 2.354 21.228 1.00 0.00 +ATOM 154 O SLV 52 18.469 18.541 5.266 1.00 0.00 +ATOM 155 H SLV 52 17.717 18.100 4.798 1.00 0.00 +ATOM 156 H1 SLV 52 19.092 18.781 4.565 1.00 0.00 +ATOM 157 O SLV 53 9.556 19.734 4.449 1.00 0.00 +ATOM 158 H SLV 53 9.744 18.865 4.109 1.00 0.00 +ATOM 159 H1 SLV 53 10.370 19.924 4.921 1.00 0.00 +ATOM 160 O SLV 54 12.531 19.128 12.107 1.00 0.00 +ATOM 161 H SLV 54 12.672 18.394 11.482 1.00 0.00 +ATOM 162 H1 SLV 54 13.028 19.876 11.722 1.00 0.00 +ATOM 163 O SLV 55 18.044 17.494 19.813 1.00 0.00 +ATOM 164 H SLV 55 18.609 16.972 19.235 1.00 0.00 +ATOM 165 H1 SLV 55 17.190 17.050 19.809 1.00 0.00 +ATOM 166 O SLV 56 5.515 10.865 9.235 1.00 0.00 +ATOM 167 H SLV 56 5.206 10.636 10.129 1.00 0.00 +ATOM 168 H1 SLV 56 5.541 11.835 9.195 1.00 0.00 +ATOM 169 O SLV 57 18.029 8.484 16.618 1.00 0.00 +ATOM 170 H SLV 57 17.088 8.450 16.369 1.00 0.00 +ATOM 171 H1 SLV 57 18.085 9.205 17.273 1.00 0.00 +ATOM 172 O SLV 58 14.850 3.896 20.162 1.00 0.00 +ATOM 173 H SLV 58 14.612 4.273 19.299 1.00 0.00 +ATOM 174 H1 SLV 58 14.049 3.944 20.715 1.00 0.00 +ATOM 175 O SLV 59 10.457 12.938 4.437 1.00 0.00 +ATOM 176 H SLV 59 9.561 13.305 4.324 1.00 0.00 +ATOM 177 H1 SLV 59 10.981 13.278 3.694 1.00 0.00 +ATOM 178 O SLV 60 2.691 1.495 20.719 1.00 0.00 +ATOM 179 H SLV 60 1.888 1.956 21.046 1.00 0.00 +ATOM 180 H1 SLV 60 2.498 0.540 20.802 1.00 0.00 +ATOM 181 O SLV 61 6.739 18.978 3.001 1.00 0.00 +ATOM 182 H SLV 61 6.215 18.388 2.426 1.00 0.00 +ATOM 183 H1 SLV 61 6.094 19.343 3.633 1.00 0.00 +ATOM 184 O SLV 62 19.367 20.912 7.351 1.00 0.00 +ATOM 185 H SLV 62 19.212 20.413 6.520 1.00 0.00 +ATOM 186 H1 SLV 62 19.678 20.263 8.009 1.00 0.00 +ATOM 187 O SLV 63 20.062 3.764 6.369 1.00 0.00 +ATOM 188 H SLV 63 20.966 3.876 6.694 1.00 0.00 +ATOM 189 H1 SLV 63 19.657 2.981 6.779 1.00 0.00 +ATOM 190 O SLV 64 21.211 10.673 13.151 1.00 0.00 +ATOM 191 H SLV 64 0.735 10.265 13.274 1.00 0.00 +ATOM 192 H1 SLV 64 21.328 11.634 13.037 1.00 0.00 +ATOM 193 O SLV 65 10.717 4.569 7.478 1.00 0.00 +ATOM 194 H SLV 65 10.766 4.253 6.549 1.00 0.00 +ATOM 195 H1 SLV 65 9.951 5.173 7.570 1.00 0.00 +ATOM 196 O SLV 66 2.310 13.468 12.869 1.00 0.00 +ATOM 197 H SLV 66 3.034 14.017 13.247 1.00 0.00 +ATOM 198 H1 SLV 66 2.626 12.546 12.963 1.00 0.00 +ATOM 199 O SLV 67 17.610 13.011 4.599 1.00 0.00 +ATOM 200 H SLV 67 17.997 12.776 3.770 1.00 0.00 +ATOM 201 H1 SLV 67 17.636 13.943 4.325 1.00 0.00 +ATOM 202 O SLV 68 3.321 5.187 14.529 1.00 0.00 +ATOM 203 H SLV 68 3.246 4.933 15.477 1.00 0.00 +ATOM 204 H1 SLV 68 2.453 5.578 14.307 1.00 0.00 +ATOM 205 O SLV 69 8.343 3.781 13.999 1.00 0.00 +ATOM 206 H SLV 69 7.945 3.344 13.206 1.00 0.00 +ATOM 207 H1 SLV 69 8.976 4.438 13.645 1.00 0.00 +ATOM 208 O SLV 70 5.146 7.997 7.121 1.00 0.00 +ATOM 209 H SLV 70 5.288 8.182 8.058 1.00 0.00 +ATOM 210 H1 SLV 70 5.802 7.350 6.814 1.00 0.00 +ATOM 211 O SLV 71 19.234 18.890 11.395 1.00 0.00 +ATOM 212 H SLV 71 19.773 18.458 10.700 1.00 0.00 +ATOM 213 H1 SLV 71 19.289 18.326 12.185 1.00 0.00 +ATOM 214 O SLV 72 2.217 9.109 4.735 1.00 0.00 +ATOM 215 H SLV 72 2.111 8.617 3.910 1.00 0.00 +ATOM 216 H1 SLV 72 1.353 9.521 4.871 1.00 0.00 +ATOM 217 O SLV 73 20.320 5.822 8.934 1.00 0.00 +ATOM 218 H SLV 73 19.463 5.473 8.574 1.00 0.00 +ATOM 219 H1 SLV 73 20.848 5.063 9.255 1.00 0.00 +ATOM 220 O SLV 74 3.364 9.946 12.527 1.00 0.00 +ATOM 221 H SLV 74 2.589 10.169 11.988 1.00 0.00 +ATOM 222 H1 SLV 74 3.337 8.982 12.538 1.00 0.00 +ATOM 223 O SLV 75 10.180 14.407 11.267 1.00 0.00 +ATOM 224 H SLV 75 10.606 15.103 10.725 1.00 0.00 +ATOM 225 H1 SLV 75 10.888 13.829 11.598 1.00 0.00 +ATOM 226 O SLV 76 18.155 9.508 11.233 1.00 0.00 +ATOM 227 H SLV 76 18.602 9.345 12.090 1.00 0.00 +ATOM 228 H1 SLV 76 18.420 8.783 10.637 1.00 0.00 +ATOM 229 O SLV 77 18.873 11.848 15.109 1.00 0.00 +ATOM 230 H SLV 77 19.738 12.260 15.068 1.00 0.00 +ATOM 231 H1 SLV 77 18.676 11.365 14.292 1.00 0.00 +ATOM 232 O SLV 78 1.476 9.250 20.114 1.00 0.00 +ATOM 233 H SLV 78 1.200 9.986 20.687 1.00 0.00 +ATOM 234 H1 SLV 78 1.169 8.421 20.517 1.00 0.00 +ATOM 235 O SLV 79 20.186 16.690 9.021 1.00 0.00 +ATOM 236 H SLV 79 20.517 15.852 9.386 1.00 0.00 +ATOM 237 H1 SLV 79 19.797 16.419 8.177 1.00 0.00 +ATOM 238 O SLV 80 20.984 20.903 4.155 1.00 0.00 +ATOM 239 H SLV 80 0.174 20.450 4.821 1.00 0.00 +ATOM 240 H1 SLV 80 0.222 0.229 3.770 1.00 0.00 +ATOM 241 O SLV 81 9.352 10.359 2.734 1.00 0.00 +ATOM 242 H SLV 81 8.794 10.033 3.473 1.00 0.00 +ATOM 243 H1 SLV 81 10.064 10.892 3.161 1.00 0.00 +ATOM 244 O SLV 82 2.033 17.568 20.039 1.00 0.00 +ATOM 245 H SLV 82 2.395 18.163 19.357 1.00 0.00 +ATOM 246 H1 SLV 82 2.319 17.904 20.907 1.00 0.00 +ATOM 247 O SLV 83 5.179 7.143 20.122 1.00 0.00 +ATOM 248 H SLV 83 5.843 7.793 19.831 1.00 0.00 +ATOM 249 H1 SLV 83 4.823 7.532 20.946 1.00 0.00 +ATOM 250 O SLV 84 16.333 2.082 14.102 1.00 0.00 +ATOM 251 H SLV 84 16.693 2.051 15.013 1.00 0.00 +ATOM 252 H1 SLV 84 15.561 1.486 14.110 1.00 0.00 +ATOM 253 O SLV 85 7.716 6.521 3.488 1.00 0.00 +ATOM 254 H SLV 85 7.204 7.338 3.620 1.00 0.00 +ATOM 255 H1 SLV 85 7.109 5.901 3.046 1.00 0.00 +ATOM 256 O SLV 86 11.403 13.791 17.794 1.00 0.00 +ATOM 257 H SLV 86 11.690 14.170 16.944 1.00 0.00 +ATOM 258 H1 SLV 86 11.707 14.415 18.477 1.00 0.00 +ATOM 259 O SLV 87 0.139 11.084 3.156 1.00 0.00 +ATOM 260 H SLV 87 0.689 10.918 3.931 1.00 0.00 +ATOM 261 H1 SLV 87 20.830 10.378 3.198 1.00 0.00 +ATOM 262 O SLV 88 16.219 2.364 8.857 1.00 0.00 +ATOM 263 H SLV 88 16.566 2.296 7.946 1.00 0.00 +ATOM 264 H1 SLV 88 16.887 2.851 9.368 1.00 0.00 +ATOM 265 O SLV 89 14.329 4.056 11.121 1.00 0.00 +ATOM 266 H SLV 89 14.839 4.168 10.283 1.00 0.00 +ATOM 267 H1 SLV 89 14.522 3.131 11.442 1.00 0.00 +ATOM 268 O SLV 90 8.681 3.974 10.332 1.00 0.00 +ATOM 269 H SLV 90 8.192 3.232 10.738 1.00 0.00 +ATOM 270 H1 SLV 90 9.525 3.596 10.016 1.00 0.00 +ATOM 271 O SLV 91 19.754 5.968 15.598 1.00 0.00 +ATOM 272 H SLV 91 19.446 6.563 16.306 1.00 0.00 +ATOM 273 H1 SLV 91 20.427 6.480 15.126 1.00 0.00 +ATOM 274 O SLV 92 9.083 18.563 14.618 1.00 0.00 +ATOM 275 H SLV 92 8.420 18.519 15.334 1.00 0.00 +ATOM 276 H1 SLV 92 9.127 17.700 14.169 1.00 0.00 +ATOM 277 O SLV 93 8.256 17.681 20.533 1.00 0.00 +ATOM 278 H SLV 93 7.977 18.235 21.279 1.00 0.00 +ATOM 279 H1 SLV 93 8.159 16.785 20.874 1.00 0.00 +ATOM 280 O SLV 94 4.454 13.749 3.019 1.00 0.00 +ATOM 281 H SLV 94 4.916 13.143 2.421 1.00 0.00 +ATOM 282 H1 SLV 94 4.526 14.463 2.314 1.00 0.00 +ATOM 283 O SLV 95 6.311 4.656 6.295 1.00 0.00 +ATOM 284 H SLV 95 6.926 4.368 5.605 1.00 0.00 +ATOM 285 H1 SLV 95 6.426 4.145 7.104 1.00 0.00 +ATOM 286 O SLV 96 21.287 2.925 13.748 1.00 0.00 +ATOM 287 H SLV 96 0.113 1.970 13.786 1.00 0.00 +ATOM 288 H1 SLV 96 21.102 3.194 14.666 1.00 0.00 +ATOM 289 O SLV 97 6.621 10.359 5.619 1.00 0.00 +ATOM 290 H SLV 97 6.918 10.830 6.430 1.00 0.00 +ATOM 291 H1 SLV 97 5.982 9.652 5.890 1.00 0.00 +ATOM 292 O SLV 98 17.257 7.266 13.351 1.00 0.00 +ATOM 293 H SLV 98 17.754 6.428 13.269 1.00 0.00 +ATOM 294 H1 SLV 98 16.482 7.049 13.902 1.00 0.00 +ATOM 295 O SLV 99 9.225 13.366 7.488 1.00 0.00 +ATOM 296 H SLV 99 8.514 12.734 7.669 1.00 0.00 +ATOM 297 H1 SLV 99 8.962 14.150 7.981 1.00 0.00 +ATOM 298 O SLV 100 15.472 9.258 8.032 1.00 0.00 +ATOM 299 H SLV 100 14.802 8.688 7.529 1.00 0.00 +ATOM 300 H1 SLV 100 14.939 9.977 8.478 1.00 0.00 +ATOM 301 C URA 101 15.622 17.323 3.418 1.00 0.00 +ATOM 302 O URA 101 16.823 17.197 3.481 1.00 0.00 +ATOM 303 N URA 101 15.150 17.850 2.224 1.00 0.00 +ATOM 304 N1 URA 101 14.822 17.626 4.526 1.00 0.00 +ATOM 305 H URA 101 15.839 17.989 1.498 1.00 0.00 +ATOM 306 H1 URA 101 14.321 18.422 2.272 1.00 0.00 +ATOM 307 H2 URA 101 15.275 17.812 5.409 1.00 0.00 +ATOM 308 H3 URA 101 13.825 17.744 4.416 1.00 0.00 +ATOM 309 C URA 102 1.024 12.425 8.669 1.00 0.00 +ATOM 310 O URA 102 0.381 11.513 8.243 1.00 0.00 +ATOM 311 N URA 102 0.380 13.506 9.251 1.00 0.00 +ATOM 312 N1 URA 102 2.303 12.242 9.182 1.00 0.00 +ATOM 313 H URA 102 0.793 14.004 10.025 1.00 0.00 +ATOM 314 H1 URA 102 20.730 13.577 9.118 1.00 0.00 +ATOM 315 H2 URA 102 2.922 11.527 8.833 1.00 0.00 +ATOM 316 H3 URA 102 2.694 13.025 9.684 1.00 0.00 +ATOM 317 C URA 103 12.806 7.283 9.361 1.00 0.00 +ATOM 318 O URA 103 12.779 7.987 8.344 1.00 0.00 +ATOM 319 N URA 103 11.975 6.172 9.477 1.00 0.00 +ATOM 320 N1 URA 103 13.558 7.676 10.458 1.00 0.00 +ATOM 321 H URA 103 11.792 5.638 8.631 1.00 0.00 +ATOM 322 H1 URA 103 11.751 5.789 10.376 1.00 0.00 +ATOM 323 H2 URA 103 14.068 8.540 10.575 1.00 0.00 +ATOM 324 H3 URA 103 13.842 6.883 11.023 1.00 0.00 +ATOM 325 C URA 104 15.421 4.420 4.955 1.00 0.00 +ATOM 326 O URA 104 14.795 3.749 4.117 1.00 0.00 +ATOM 327 N URA 104 15.327 5.796 4.765 1.00 0.00 +ATOM 328 N1 URA 104 16.618 3.971 5.540 1.00 0.00 +ATOM 329 H URA 104 14.743 6.221 4.069 1.00 0.00 +ATOM 330 H1 URA 104 15.972 6.429 5.228 1.00 0.00 +ATOM 331 H2 URA 104 16.898 3.012 5.385 1.00 0.00 +ATOM 332 H3 URA 104 17.033 4.518 6.296 1.00 0.00 +ATOM 333 C URA 105 10.305 7.936 12.996 1.00 0.00 +ATOM 334 O URA 105 9.784 8.540 12.104 1.00 0.00 +ATOM 335 N URA 105 9.572 7.083 13.834 1.00 0.00 +ATOM 336 N1 URA 105 11.652 8.008 13.394 1.00 0.00 +ATOM 337 H URA 105 8.557 7.008 13.754 1.00 0.00 +ATOM 338 H1 URA 105 9.993 6.740 14.690 1.00 0.00 +ATOM 339 H2 URA 105 12.339 8.527 12.859 1.00 0.00 +ATOM 340 H3 URA 105 11.979 7.284 14.036 1.00 0.00 +ATOM 341 C URA 106 12.316 0.400 5.879 1.00 0.00 +ATOM 342 O URA 106 12.623 20.580 6.036 1.00 0.00 +ATOM 343 N URA 106 13.271 1.367 6.086 1.00 0.00 +ATOM 344 N1 URA 106 11.649 0.690 4.717 1.00 0.00 +ATOM 345 H URA 106 13.912 1.207 6.851 1.00 0.00 +ATOM 346 H1 URA 106 13.475 2.132 5.452 1.00 0.00 +ATOM 347 H2 URA 106 11.634 21.324 4.004 1.00 0.00 +ATOM 348 H3 URA 106 11.041 1.485 4.573 1.00 0.00 +ATOM 349 C URA 107 14.073 6.009 15.727 1.00 0.00 +ATOM 350 O URA 107 13.829 6.872 14.917 1.00 0.00 +ATOM 351 N URA 107 14.936 4.948 15.387 1.00 0.00 +ATOM 352 N1 URA 107 14.081 6.447 17.023 1.00 0.00 +ATOM 353 H URA 107 15.032 4.795 14.398 1.00 0.00 +ATOM 354 H1 URA 107 15.323 4.335 16.103 1.00 0.00 +ATOM 355 H2 URA 107 13.565 7.278 17.310 1.00 0.00 +ATOM 356 H3 URA 107 14.746 6.061 17.673 1.00 0.00 +ATOM 357 C URA 108 19.114 9.418 7.625 1.00 0.00 +ATOM 358 O URA 108 18.177 8.632 7.400 1.00 0.00 +ATOM 359 N URA 108 19.130 10.618 6.967 1.00 0.00 +ATOM 360 N1 URA 108 20.419 8.952 7.881 1.00 0.00 +ATOM 361 H URA 108 18.252 10.907 6.574 1.00 0.00 +ATOM 362 H1 URA 108 19.891 11.276 7.165 1.00 0.00 +ATOM 363 H2 URA 108 20.583 8.115 8.428 1.00 0.00 +ATOM 364 H3 URA 108 21.082 9.275 7.195 1.00 0.00 +ATOM 365 C URA 109 7.816 9.336 21.158 1.00 0.00 +ATOM 366 O URA 109 7.800 8.885 20.021 1.00 0.00 +ATOM 367 N URA 109 7.750 10.724 21.347 1.00 0.00 +ATOM 368 N1 URA 109 7.996 8.547 0.891 1.00 0.00 +ATOM 369 H URA 109 7.696 11.325 20.550 1.00 0.00 +ATOM 370 H1 URA 109 7.905 11.153 0.900 1.00 0.00 +ATOM 371 H2 URA 109 7.757 7.561 0.808 1.00 0.00 +ATOM 372 H3 URA 109 8.297 8.952 1.759 1.00 0.00 +ATOM 373 N AMK 110 8.994 15.996 3.934 1.00 0.00 +ATOM 374 H AMK 110 9.756 15.552 4.477 1.00 0.00 +ATOM 375 H1 AMK 110 8.996 15.685 2.950 1.00 0.00 +ATOM 376 H2 AMK 110 9.208 16.995 3.974 1.00 0.00 +ATOM 377 N AMK 111 3.552 13.734 15.710 1.00 0.00 +ATOM 378 H AMK 111 2.553 13.932 15.808 1.00 0.00 +ATOM 379 H1 AMK 111 3.761 12.900 16.281 1.00 0.00 +ATOM 380 H2 AMK 111 4.090 14.461 16.178 1.00 0.00 +ATOM 381 N AMK 112 1.821 15.206 17.924 1.00 0.00 +ATOM 382 H AMK 112 2.017 14.202 17.932 1.00 0.00 +ATOM 383 H1 AMK 112 2.470 15.552 17.219 1.00 0.00 +ATOM 384 H2 AMK 112 2.163 15.595 18.809 1.00 0.00 +ATOM 385 N AMK 113 8.030 1.273 7.731 1.00 0.00 +ATOM 386 H AMK 113 8.077 1.798 6.835 1.00 0.00 +ATOM 387 H1 AMK 113 8.989 1.231 8.094 1.00 0.00 +ATOM 388 H2 AMK 113 7.928 0.306 7.371 1.00 0.00 +ATOM 389 N AMK 114 14.969 9.427 12.951 1.00 0.00 +ATOM 390 H AMK 114 15.916 9.426 12.579 1.00 0.00 +ATOM 391 H1 AMK 114 14.885 10.236 13.567 1.00 0.00 +ATOM 392 H2 AMK 114 14.920 8.588 13.520 1.00 0.00 +ATOM 393 N AMK 115 3.013 4.007 6.689 1.00 0.00 +ATOM 394 H AMK 115 4.006 4.233 6.707 1.00 0.00 +ATOM 395 H1 AMK 115 2.890 3.496 5.816 1.00 0.00 +ATOM 396 H2 AMK 115 2.591 4.917 6.489 1.00 0.00 +ATOM 397 N AMK 116 2.198 16.273 10.683 1.00 0.00 +ATOM 398 H AMK 116 2.071 15.575 11.399 1.00 0.00 +ATOM 399 H1 AMK 116 2.557 15.832 9.843 1.00 0.00 +ATOM 400 H2 AMK 116 2.964 16.855 10.987 1.00 0.00 +ATOM 401 N AMK 117 1.569 20.654 9.529 1.00 0.00 +ATOM 402 H AMK 117 1.174 0.032 8.922 1.00 0.00 +ATOM 403 H1 AMK 117 1.023 20.663 10.386 1.00 0.00 +ATOM 404 H2 AMK 117 2.577 20.807 9.689 1.00 0.00 +ATOM 405 N AMK 118 0.590 20.795 13.569 1.00 0.00 +ATOM 406 H AMK 118 0.358 0.254 14.146 1.00 0.00 +ATOM 407 H1 AMK 118 21.166 20.615 12.946 1.00 0.00 +ATOM 408 H2 AMK 118 0.657 20.022 14.222 1.00 0.00 +ATOM 409 N AMK 119 8.004 8.012 16.657 1.00 0.00 +ATOM 410 H AMK 119 7.179 8.041 16.055 1.00 0.00 +ATOM 411 H1 AMK 119 7.636 8.036 17.608 1.00 0.00 +ATOM 412 H2 AMK 119 8.487 8.902 16.561 1.00 0.00 +ATOM 413 N AMK 120 17.972 11.132 0.453 1.00 0.00 +ATOM 414 H AMK 120 18.827 10.608 0.271 1.00 0.00 +ATOM 415 H1 AMK 120 18.122 12.108 0.179 1.00 0.00 +ATOM 416 H2 AMK 120 17.856 11.031 1.448 1.00 0.00 +ATOM 417 N AMK 121 12.361 5.489 0.678 1.00 0.00 +ATOM 418 H AMK 121 13.365 5.571 0.550 1.00 0.00 +ATOM 419 H1 AMK 121 12.145 4.554 0.428 1.00 0.00 +ATOM 420 H2 AMK 121 11.984 5.936 21.211 1.00 0.00 +ATOM 421 N AMK 122 11.322 7.507 3.671 1.00 0.00 +ATOM 422 H AMK 122 11.002 8.274 3.083 1.00 0.00 +ATOM 423 H1 AMK 122 12.071 7.003 3.183 1.00 0.00 +ATOM 424 H2 AMK 122 10.542 6.844 3.624 1.00 0.00 +ATOM 425 N AMK 123 16.636 4.699 0.818 1.00 0.00 +ATOM 426 H AMK 123 17.083 4.648 21.253 1.00 0.00 +ATOM 427 H1 AMK 123 15.913 3.986 0.804 1.00 0.00 +ATOM 428 H2 AMK 123 16.185 5.609 0.917 1.00 0.00 +ATOM 429 N AMK 124 12.066 8.821 21.130 1.00 0.00 +ATOM 430 H AMK 124 12.762 8.657 0.544 1.00 0.00 +ATOM 431 H1 AMK 124 12.615 9.397 20.439 1.00 0.00 +ATOM 432 H2 AMK 124 11.419 9.474 0.247 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 0.50000 step= 1000 +REMARK THIS IS A SIMULATION BOX +CRYST1 21.353 21.353 21.353 90.00 90.00 90.00 P 1 1 +MODEL 3 +ATOM 1 O SLV 1 2.433 8.586 16.136 1.00 0.00 +ATOM 2 H SLV 1 3.359 8.295 16.241 1.00 0.00 +ATOM 3 H1 SLV 1 2.527 9.542 15.956 1.00 0.00 +ATOM 4 O SLV 2 19.773 7.807 3.459 1.00 0.00 +ATOM 5 H SLV 2 20.250 8.290 4.150 1.00 0.00 +ATOM 6 H1 SLV 2 19.360 7.041 3.888 1.00 0.00 +ATOM 7 O SLV 3 16.495 15.062 6.822 1.00 0.00 +ATOM 8 H SLV 3 16.721 15.808 6.216 1.00 0.00 +ATOM 9 H1 SLV 3 16.633 14.291 6.223 1.00 0.00 +ATOM 10 O SLV 4 5.787 6.957 14.055 1.00 0.00 +ATOM 11 H SLV 4 6.542 6.845 13.434 1.00 0.00 +ATOM 12 H1 SLV 4 5.393 7.849 13.944 1.00 0.00 +ATOM 13 O SLV 5 11.269 4.130 3.452 1.00 0.00 +ATOM 14 H SLV 5 12.227 4.359 3.537 1.00 0.00 +ATOM 15 H1 SLV 5 11.073 4.437 2.544 1.00 0.00 +ATOM 16 O SLV 6 17.473 1.430 5.681 1.00 0.00 +ATOM 17 H SLV 6 17.493 0.453 5.792 1.00 0.00 +ATOM 18 H1 SLV 6 16.627 1.628 5.222 1.00 0.00 +ATOM 19 O SLV 7 12.178 18.596 17.609 1.00 0.00 +ATOM 20 H SLV 7 11.644 19.155 18.199 1.00 0.00 +ATOM 21 H1 SLV 7 12.016 18.994 16.726 1.00 0.00 +ATOM 22 O SLV 8 2.938 18.225 15.098 1.00 0.00 +ATOM 23 H SLV 8 2.733 18.696 15.917 1.00 0.00 +ATOM 24 H1 SLV 8 3.195 17.349 15.424 1.00 0.00 +ATOM 25 O SLV 9 12.606 17.568 5.174 1.00 0.00 +ATOM 26 H SLV 9 12.754 17.494 6.135 1.00 0.00 +ATOM 27 H1 SLV 9 12.125 18.399 4.998 1.00 0.00 +ATOM 28 O SLV 10 0.306 13.329 1.469 1.00 0.00 +ATOM 29 H SLV 10 0.424 13.202 2.432 1.00 0.00 +ATOM 30 H1 SLV 10 20.991 14.031 1.371 1.00 0.00 +ATOM 31 O SLV 11 15.490 21.275 3.975 1.00 0.00 +ATOM 32 H SLV 11 14.795 20.757 4.436 1.00 0.00 +ATOM 33 H1 SLV 11 15.446 21.053 3.019 1.00 0.00 +ATOM 34 O SLV 12 12.105 19.416 20.769 1.00 0.00 +ATOM 35 H SLV 12 11.201 19.600 21.015 1.00 0.00 +ATOM 36 H1 SLV 12 12.712 20.128 20.680 1.00 0.00 +ATOM 37 O SLV 13 4.655 10.569 20.307 1.00 0.00 +ATOM 38 H SLV 13 4.385 9.756 19.832 1.00 0.00 +ATOM 39 H1 SLV 13 5.585 10.729 20.057 1.00 0.00 +ATOM 40 O SLV 14 18.340 3.359 11.471 1.00 0.00 +ATOM 41 H SLV 14 18.635 3.131 12.378 1.00 0.00 +ATOM 42 H1 SLV 14 18.525 4.304 11.305 1.00 0.00 +ATOM 43 O SLV 15 14.973 7.720 2.358 1.00 0.00 +ATOM 44 H SLV 15 15.402 7.488 1.508 1.00 0.00 +ATOM 45 H1 SLV 15 14.788 8.676 2.329 1.00 0.00 +ATOM 46 O SLV 16 18.579 13.796 9.628 1.00 0.00 +ATOM 47 H SLV 16 19.108 13.202 10.187 1.00 0.00 +ATOM 48 H1 SLV 16 17.650 13.509 9.649 1.00 0.00 +ATOM 49 O SLV 17 8.651 5.753 19.502 1.00 0.00 +ATOM 50 H SLV 17 8.036 6.300 20.046 1.00 0.00 +ATOM 51 H1 SLV 17 8.912 6.274 18.721 1.00 0.00 +ATOM 52 O SLV 18 15.459 13.567 19.120 1.00 0.00 +ATOM 53 H SLV 18 14.502 13.437 19.283 1.00 0.00 +ATOM 54 H1 SLV 18 15.680 13.033 18.329 1.00 0.00 +ATOM 55 O SLV 19 16.716 19.651 14.231 1.00 0.00 +ATOM 56 H SLV 19 17.318 20.308 14.637 1.00 0.00 +ATOM 57 H1 SLV 19 17.153 18.777 14.300 1.00 0.00 +ATOM 58 O SLV 20 16.007 20.020 17.942 1.00 0.00 +ATOM 59 H SLV 20 16.220 20.923 17.610 1.00 0.00 +ATOM 60 H1 SLV 20 15.172 19.762 17.487 1.00 0.00 +ATOM 61 O SLV 21 2.462 1.389 6.442 1.00 0.00 +ATOM 62 H SLV 21 1.588 1.496 6.885 1.00 0.00 +ATOM 63 H1 SLV 21 2.526 0.459 6.139 1.00 0.00 +ATOM 64 O SLV 22 20.806 0.485 18.020 1.00 0.00 +ATOM 65 H SLV 22 0.095 0.070 18.627 1.00 0.00 +ATOM 66 H1 SLV 22 20.262 21.112 17.656 1.00 0.00 +ATOM 67 O SLV 23 15.495 14.980 9.850 1.00 0.00 +ATOM 68 H SLV 23 16.178 15.059 9.195 1.00 0.00 +ATOM 69 H1 SLV 23 15.109 15.786 10.174 1.00 0.00 +ATOM 70 O SLV 24 3.115 6.494 3.634 1.00 0.00 +ATOM 71 H SLV 24 3.795 6.862 3.010 1.00 0.00 +ATOM 72 H1 SLV 24 2.540 5.912 3.074 1.00 0.00 +ATOM 73 O SLV 25 15.963 1.751 16.916 1.00 0.00 +ATOM 74 H SLV 25 16.372 2.569 16.549 1.00 0.00 +ATOM 75 H1 SLV 25 15.657 1.907 17.844 1.00 0.00 +ATOM 76 O SLV 26 11.881 3.940 19.065 1.00 0.00 +ATOM 77 H SLV 26 12.477 4.304 19.709 1.00 0.00 +ATOM 78 H1 SLV 26 11.046 3.652 19.440 1.00 0.00 +ATOM 79 O SLV 27 7.655 18.617 6.268 1.00 0.00 +ATOM 80 H SLV 27 7.987 17.774 5.898 1.00 0.00 +ATOM 81 H1 SLV 27 6.981 18.913 5.624 1.00 0.00 +ATOM 82 O SLV 28 9.313 20.901 18.818 1.00 0.00 +ATOM 83 H SLV 28 9.080 20.952 17.864 1.00 0.00 +ATOM 84 H1 SLV 28 8.842 0.227 19.346 1.00 0.00 +ATOM 85 O SLV 29 2.320 11.776 6.266 1.00 0.00 +ATOM 86 H SLV 29 2.298 10.810 6.099 1.00 0.00 +ATOM 87 H1 SLV 29 3.071 12.199 5.795 1.00 0.00 +ATOM 88 O SLV 30 11.729 2.637 13.458 1.00 0.00 +ATOM 89 H SLV 30 11.659 1.803 12.997 1.00 0.00 +ATOM 90 H1 SLV 30 12.271 2.612 14.240 1.00 0.00 +ATOM 91 O SLV 31 14.579 19.493 9.598 1.00 0.00 +ATOM 92 H SLV 31 13.681 19.162 9.426 1.00 0.00 +ATOM 93 H1 SLV 31 15.200 18.907 9.130 1.00 0.00 +ATOM 94 O SLV 32 8.322 7.726 9.149 1.00 0.00 +ATOM 95 H SLV 32 7.649 8.177 9.694 1.00 0.00 +ATOM 96 H1 SLV 32 8.947 8.413 8.830 1.00 0.00 +ATOM 97 O SLV 33 20.775 12.335 19.261 1.00 0.00 +ATOM 98 H SLV 33 20.107 12.406 19.963 1.00 0.00 +ATOM 99 H1 SLV 33 0.121 12.939 19.539 1.00 0.00 +ATOM 100 O SLV 34 2.253 16.434 3.111 1.00 0.00 +ATOM 101 H SLV 34 1.671 17.130 2.737 1.00 0.00 +ATOM 102 H1 SLV 34 3.008 16.279 2.503 1.00 0.00 +ATOM 103 O SLV 35 16.329 9.846 14.999 1.00 0.00 +ATOM 104 H SLV 35 15.364 9.720 15.075 1.00 0.00 +ATOM 105 H1 SLV 35 16.666 10.143 15.865 1.00 0.00 +ATOM 106 O SLV 36 14.159 15.215 15.281 1.00 0.00 +ATOM 107 H SLV 36 13.340 15.283 15.836 1.00 0.00 +ATOM 108 H1 SLV 36 14.767 14.643 15.815 1.00 0.00 +ATOM 109 O SLV 37 14.279 10.811 2.219 1.00 0.00 +ATOM 110 H SLV 37 13.513 11.066 2.772 1.00 0.00 +ATOM 111 H1 SLV 37 14.669 11.655 1.941 1.00 0.00 +ATOM 112 O SLV 38 13.571 13.762 4.590 1.00 0.00 +ATOM 113 H SLV 38 14.237 13.170 4.987 1.00 0.00 +ATOM 114 H1 SLV 38 13.997 14.520 4.158 1.00 0.00 +ATOM 115 O SLV 39 6.566 10.101 13.878 1.00 0.00 +ATOM 116 H SLV 39 6.884 9.345 13.341 1.00 0.00 +ATOM 117 H1 SLV 39 7.230 10.782 13.689 1.00 0.00 +ATOM 118 O SLV 40 4.424 14.667 20.651 1.00 0.00 +ATOM 119 H SLV 40 4.915 14.205 19.954 1.00 0.00 +ATOM 120 H1 SLV 40 3.533 14.372 20.404 1.00 0.00 +ATOM 121 O SLV 41 12.990 17.574 13.843 1.00 0.00 +ATOM 122 H SLV 41 13.783 17.588 13.273 1.00 0.00 +ATOM 123 H1 SLV 41 13.178 16.877 14.515 1.00 0.00 +ATOM 124 O SLV 42 13.918 2.724 0.899 1.00 0.00 +ATOM 125 H SLV 42 14.637 2.068 0.953 1.00 0.00 +ATOM 126 H1 SLV 42 13.883 3.243 1.720 1.00 0.00 +ATOM 127 O SLV 43 11.362 18.410 10.277 1.00 0.00 +ATOM 128 H SLV 43 11.233 19.352 10.071 1.00 0.00 +ATOM 129 H1 SLV 43 11.622 17.923 9.474 1.00 0.00 +ATOM 130 O SLV 44 14.553 9.247 17.945 1.00 0.00 +ATOM 131 H SLV 44 15.344 9.312 17.377 1.00 0.00 +ATOM 132 H1 SLV 44 14.749 9.693 18.785 1.00 0.00 +ATOM 133 O SLV 45 0.916 4.662 17.964 1.00 0.00 +ATOM 134 H SLV 45 1.171 3.877 18.470 1.00 0.00 +ATOM 135 H1 SLV 45 1.430 4.721 17.145 1.00 0.00 +ATOM 136 O SLV 46 15.244 20.702 21.107 1.00 0.00 +ATOM 137 H SLV 46 15.923 20.183 0.216 1.00 0.00 +ATOM 138 H1 SLV 46 15.722 0.023 20.593 1.00 0.00 +ATOM 139 O SLV 47 0.848 2.869 11.439 1.00 0.00 +ATOM 140 H SLV 47 0.862 2.026 11.937 1.00 0.00 +ATOM 141 H1 SLV 47 0.929 3.539 12.152 1.00 0.00 +ATOM 142 O SLV 48 16.342 6.467 7.882 1.00 0.00 +ATOM 143 H SLV 48 16.732 7.190 7.361 1.00 0.00 +ATOM 144 H1 SLV 48 15.833 6.854 8.609 1.00 0.00 +ATOM 145 O SLV 49 18.263 14.132 20.468 1.00 0.00 +ATOM 146 H SLV 49 18.394 14.786 21.200 1.00 0.00 +ATOM 147 H1 SLV 49 17.327 14.191 20.158 1.00 0.00 +ATOM 148 O SLV 50 8.173 19.804 9.595 1.00 0.00 +ATOM 149 H SLV 50 9.104 19.657 9.836 1.00 0.00 +ATOM 150 H1 SLV 50 7.610 19.378 10.265 1.00 0.00 +ATOM 151 O SLV 51 19.403 1.391 2.348 1.00 0.00 +ATOM 152 H SLV 51 19.482 0.869 1.534 1.00 0.00 +ATOM 153 H1 SLV 51 18.491 1.716 2.315 1.00 0.00 +ATOM 154 O SLV 52 18.823 18.962 6.028 1.00 0.00 +ATOM 155 H SLV 52 18.659 18.311 5.314 1.00 0.00 +ATOM 156 H1 SLV 52 18.443 18.559 6.826 1.00 0.00 +ATOM 157 O SLV 53 11.423 19.370 2.761 1.00 0.00 +ATOM 158 H SLV 53 10.812 19.840 2.190 1.00 0.00 +ATOM 159 H1 SLV 53 11.873 20.134 3.134 1.00 0.00 +ATOM 160 O SLV 54 12.969 21.298 12.658 1.00 0.00 +ATOM 161 H SLV 54 13.115 20.328 12.652 1.00 0.00 +ATOM 162 H1 SLV 54 13.600 0.288 11.998 1.00 0.00 +ATOM 163 O SLV 55 17.571 17.224 20.125 1.00 0.00 +ATOM 164 H SLV 55 18.125 17.965 19.853 1.00 0.00 +ATOM 165 H1 SLV 55 17.403 16.673 19.357 1.00 0.00 +ATOM 166 O SLV 56 6.102 10.837 8.676 1.00 0.00 +ATOM 167 H SLV 56 5.474 11.259 8.058 1.00 0.00 +ATOM 168 H1 SLV 56 6.170 9.905 8.366 1.00 0.00 +ATOM 169 O SLV 57 18.888 8.087 16.617 1.00 0.00 +ATOM 170 H SLV 57 19.066 7.332 16.025 1.00 0.00 +ATOM 171 H1 SLV 57 19.659 8.127 17.226 1.00 0.00 +ATOM 172 O SLV 58 15.626 2.118 19.960 1.00 0.00 +ATOM 173 H SLV 58 16.526 1.826 19.712 1.00 0.00 +ATOM 174 H1 SLV 58 15.715 2.749 20.711 1.00 0.00 +ATOM 175 O SLV 59 10.501 13.211 4.855 1.00 0.00 +ATOM 176 H SLV 59 9.701 13.751 4.720 1.00 0.00 +ATOM 177 H1 SLV 59 11.240 13.845 4.771 1.00 0.00 +ATOM 178 O SLV 60 2.781 1.253 19.577 1.00 0.00 +ATOM 179 H SLV 60 2.744 1.777 20.391 1.00 0.00 +ATOM 180 H1 SLV 60 3.743 1.215 19.414 1.00 0.00 +ATOM 181 O SLV 61 6.346 19.490 3.610 1.00 0.00 +ATOM 182 H SLV 61 6.899 20.293 3.646 1.00 0.00 +ATOM 183 H1 SLV 61 5.743 19.657 2.864 1.00 0.00 +ATOM 184 O SLV 62 0.018 20.755 7.548 1.00 0.00 +ATOM 185 H SLV 62 20.775 20.177 8.052 1.00 0.00 +ATOM 186 H1 SLV 62 21.332 0.286 7.946 1.00 0.00 +ATOM 187 O SLV 63 19.830 2.330 7.481 1.00 0.00 +ATOM 188 H SLV 63 20.434 2.928 6.995 1.00 0.00 +ATOM 189 H1 SLV 63 19.495 1.656 6.846 1.00 0.00 +ATOM 190 O SLV 64 0.306 11.925 12.384 1.00 0.00 +ATOM 191 H SLV 64 1.243 12.092 12.123 1.00 0.00 +ATOM 192 H1 SLV 64 21.348 11.142 11.874 1.00 0.00 +ATOM 193 O SLV 65 8.969 4.158 6.205 1.00 0.00 +ATOM 194 H SLV 65 8.514 4.741 6.832 1.00 0.00 +ATOM 195 H1 SLV 65 9.770 4.599 5.869 1.00 0.00 +ATOM 196 O SLV 66 4.410 12.570 12.806 1.00 0.00 +ATOM 197 H SLV 66 4.447 11.592 12.843 1.00 0.00 +ATOM 198 H1 SLV 66 5.246 12.831 13.230 1.00 0.00 +ATOM 199 O SLV 67 17.871 14.076 3.410 1.00 0.00 +ATOM 200 H SLV 67 18.314 14.919 3.365 1.00 0.00 +ATOM 201 H1 SLV 67 18.364 13.879 4.206 1.00 0.00 +ATOM 202 O SLV 68 2.175 4.949 14.929 1.00 0.00 +ATOM 203 H SLV 68 1.272 4.966 14.566 1.00 0.00 +ATOM 204 H1 SLV 68 2.621 5.789 14.734 1.00 0.00 +ATOM 205 O SLV 69 7.614 4.439 14.030 1.00 0.00 +ATOM 206 H SLV 69 6.688 4.716 13.961 1.00 0.00 +ATOM 207 H1 SLV 69 7.552 3.666 14.600 1.00 0.00 +ATOM 208 O SLV 70 4.088 7.985 8.476 1.00 0.00 +ATOM 209 H SLV 70 4.292 7.042 8.321 1.00 0.00 +ATOM 210 H1 SLV 70 3.889 8.365 7.600 1.00 0.00 +ATOM 211 O SLV 71 18.087 18.883 10.955 1.00 0.00 +ATOM 212 H SLV 71 17.275 19.293 11.310 1.00 0.00 +ATOM 213 H1 SLV 71 18.630 18.718 11.748 1.00 0.00 +ATOM 214 O SLV 72 1.710 8.665 5.430 1.00 0.00 +ATOM 215 H SLV 72 1.921 9.074 4.564 1.00 0.00 +ATOM 216 H1 SLV 72 1.478 7.723 5.255 1.00 0.00 +ATOM 217 O SLV 73 21.326 5.341 8.838 1.00 0.00 +ATOM 218 H SLV 73 20.890 5.617 8.017 1.00 0.00 +ATOM 219 H1 SLV 73 21.190 4.399 8.977 1.00 0.00 +ATOM 220 O SLV 74 2.646 9.306 11.442 1.00 0.00 +ATOM 221 H SLV 74 1.825 9.593 10.997 1.00 0.00 +ATOM 222 H1 SLV 74 3.270 9.014 10.741 1.00 0.00 +ATOM 223 O SLV 75 7.956 14.488 10.052 1.00 0.00 +ATOM 224 H SLV 75 7.890 13.989 10.889 1.00 0.00 +ATOM 225 H1 SLV 75 8.917 14.599 9.888 1.00 0.00 +ATOM 226 O SLV 76 18.059 10.021 10.090 1.00 0.00 +ATOM 227 H SLV 76 18.537 9.275 10.493 1.00 0.00 +ATOM 228 H1 SLV 76 17.732 10.539 10.847 1.00 0.00 +ATOM 229 O SLV 77 18.592 12.561 15.439 1.00 0.00 +ATOM 230 H SLV 77 18.423 13.441 15.027 1.00 0.00 +ATOM 231 H1 SLV 77 17.882 11.942 15.130 1.00 0.00 +ATOM 232 O SLV 78 21.176 9.070 20.541 1.00 0.00 +ATOM 233 H SLV 78 0.602 9.465 20.100 1.00 0.00 +ATOM 234 H1 SLV 78 0.048 9.020 0.141 1.00 0.00 +ATOM 235 O SLV 79 20.591 16.765 9.351 1.00 0.00 +ATOM 236 H SLV 79 19.876 17.409 9.192 1.00 0.00 +ATOM 237 H1 SLV 79 0.053 17.241 9.543 1.00 0.00 +ATOM 238 O SLV 80 0.062 0.167 3.938 1.00 0.00 +ATOM 239 H SLV 80 20.539 0.090 4.357 1.00 0.00 +ATOM 240 H1 SLV 80 0.689 21.160 4.594 1.00 0.00 +ATOM 241 O SLV 81 8.639 10.190 5.014 1.00 0.00 +ATOM 242 H SLV 81 9.272 10.758 5.479 1.00 0.00 +ATOM 243 H1 SLV 81 8.963 9.293 5.210 1.00 0.00 +ATOM 244 O SLV 82 2.299 18.446 0.171 1.00 0.00 +ATOM 245 H SLV 82 1.991 17.990 20.718 1.00 0.00 +ATOM 246 H1 SLV 82 1.515 18.868 0.575 1.00 0.00 +ATOM 247 O SLV 83 4.384 7.419 21.116 1.00 0.00 +ATOM 248 H SLV 83 4.026 6.827 20.456 1.00 0.00 +ATOM 249 H1 SLV 83 5.225 7.773 20.815 1.00 0.00 +ATOM 250 O SLV 84 16.875 2.481 14.229 1.00 0.00 +ATOM 251 H SLV 84 17.570 1.802 14.228 1.00 0.00 +ATOM 252 H1 SLV 84 16.409 2.345 13.386 1.00 0.00 +ATOM 253 O SLV 85 8.045 6.936 4.153 1.00 0.00 +ATOM 254 H SLV 85 7.347 6.651 3.532 1.00 0.00 +ATOM 255 H1 SLV 85 8.610 6.156 4.308 1.00 0.00 +ATOM 256 O SLV 86 11.153 14.130 19.057 1.00 0.00 +ATOM 257 H SLV 86 11.288 15.096 19.006 1.00 0.00 +ATOM 258 H1 SLV 86 11.906 13.766 19.559 1.00 0.00 +ATOM 259 O SLV 87 0.107 11.545 4.225 1.00 0.00 +ATOM 260 H SLV 87 0.892 11.882 3.741 1.00 0.00 +ATOM 261 H1 SLV 87 0.390 10.694 4.632 1.00 0.00 +ATOM 262 O SLV 88 16.626 3.291 8.453 1.00 0.00 +ATOM 263 H SLV 88 16.560 2.670 9.203 1.00 0.00 +ATOM 264 H1 SLV 88 17.479 3.067 8.033 1.00 0.00 +ATOM 265 O SLV 89 14.891 4.428 11.016 1.00 0.00 +ATOM 266 H SLV 89 15.233 3.933 10.252 1.00 0.00 +ATOM 267 H1 SLV 89 15.687 4.446 11.577 1.00 0.00 +ATOM 268 O SLV 90 8.530 4.013 10.220 1.00 0.00 +ATOM 269 H SLV 90 9.443 3.919 10.528 1.00 0.00 +ATOM 270 H1 SLV 90 8.613 4.419 9.346 1.00 0.00 +ATOM 271 O SLV 91 19.335 4.876 14.878 1.00 0.00 +ATOM 272 H SLV 91 19.974 4.588 14.195 1.00 0.00 +ATOM 273 H1 SLV 91 18.485 5.051 14.425 1.00 0.00 +ATOM 274 O SLV 92 10.170 19.765 14.643 1.00 0.00 +ATOM 275 H SLV 92 9.974 18.921 15.094 1.00 0.00 +ATOM 276 H1 SLV 92 10.488 19.592 13.731 1.00 0.00 +ATOM 277 O SLV 93 7.772 15.854 19.500 1.00 0.00 +ATOM 278 H SLV 93 7.051 16.506 19.678 1.00 0.00 +ATOM 279 H1 SLV 93 7.950 15.431 20.371 1.00 0.00 +ATOM 280 O SLV 94 3.104 13.396 2.462 1.00 0.00 +ATOM 281 H SLV 94 4.008 13.210 2.173 1.00 0.00 +ATOM 282 H1 SLV 94 3.159 14.328 2.040 1.00 0.00 +ATOM 283 O SLV 95 5.654 3.322 6.743 1.00 0.00 +ATOM 284 H SLV 95 5.016 2.820 7.287 1.00 0.00 +ATOM 285 H1 SLV 95 6.539 2.897 6.784 1.00 0.00 +ATOM 286 O SLV 96 0.132 2.689 14.379 1.00 0.00 +ATOM 287 H SLV 96 0.047 1.733 14.175 1.00 0.00 +ATOM 288 H1 SLV 96 0.597 2.751 15.240 1.00 0.00 +ATOM 289 O SLV 97 5.698 10.950 5.010 1.00 0.00 +ATOM 290 H SLV 97 6.662 10.912 5.179 1.00 0.00 +ATOM 291 H1 SLV 97 5.342 10.048 4.936 1.00 0.00 +ATOM 292 O SLV 98 17.518 6.911 13.049 1.00 0.00 +ATOM 293 H SLV 98 18.245 7.548 12.951 1.00 0.00 +ATOM 294 H1 SLV 98 16.913 7.236 13.735 1.00 0.00 +ATOM 295 O SLV 99 9.143 12.763 7.646 1.00 0.00 +ATOM 296 H SLV 99 8.327 12.612 8.183 1.00 0.00 +ATOM 297 H1 SLV 99 9.023 12.209 6.840 1.00 0.00 +ATOM 298 O SLV 100 15.142 11.208 5.346 1.00 0.00 +ATOM 299 H SLV 100 15.588 10.767 6.118 1.00 0.00 +ATOM 300 H1 SLV 100 15.380 10.828 4.469 1.00 0.00 +ATOM 301 C URA 101 16.667 17.341 3.878 1.00 0.00 +ATOM 302 O URA 101 17.652 16.796 4.352 1.00 0.00 +ATOM 303 N URA 101 16.888 18.198 2.805 1.00 0.00 +ATOM 304 N1 URA 101 15.438 16.698 3.886 1.00 0.00 +ATOM 305 H URA 101 17.824 18.505 2.563 1.00 0.00 +ATOM 306 H1 URA 101 16.183 18.255 2.082 1.00 0.00 +ATOM 307 H2 URA 101 15.381 15.745 4.225 1.00 0.00 +ATOM 308 H3 URA 101 14.682 17.089 3.343 1.00 0.00 +ATOM 309 C URA 102 1.642 12.236 9.247 1.00 0.00 +ATOM 310 O URA 102 0.919 11.306 9.600 1.00 0.00 +ATOM 311 N URA 102 1.060 13.495 9.315 1.00 0.00 +ATOM 312 N1 URA 102 2.984 12.159 9.511 1.00 0.00 +ATOM 313 H URA 102 1.615 14.321 9.139 1.00 0.00 +ATOM 314 H1 URA 102 0.054 13.530 9.402 1.00 0.00 +ATOM 315 H2 URA 102 3.303 11.745 10.382 1.00 0.00 +ATOM 316 H3 URA 102 3.552 12.886 9.112 1.00 0.00 +ATOM 317 C URA 103 13.223 7.162 8.840 1.00 0.00 +ATOM 318 O URA 103 12.515 7.670 8.048 1.00 0.00 +ATOM 319 N URA 103 12.736 5.955 9.330 1.00 0.00 +ATOM 320 N1 URA 103 13.864 7.947 9.744 1.00 0.00 +ATOM 321 H URA 103 12.157 5.489 8.652 1.00 0.00 +ATOM 322 H1 URA 103 13.281 5.417 9.991 1.00 0.00 +ATOM 323 H2 URA 103 13.667 8.932 9.646 1.00 0.00 +ATOM 324 H3 URA 103 14.489 7.557 10.449 1.00 0.00 +ATOM 325 C URA 104 14.415 5.223 4.946 1.00 0.00 +ATOM 326 O URA 104 13.849 4.452 4.158 1.00 0.00 +ATOM 327 N URA 104 13.717 6.311 5.473 1.00 0.00 +ATOM 328 N1 URA 104 15.418 4.741 5.815 1.00 0.00 +ATOM 329 H URA 104 12.842 6.591 5.048 1.00 0.00 +ATOM 330 H1 URA 104 14.325 6.889 6.044 1.00 0.00 +ATOM 331 H2 URA 104 15.747 3.801 5.621 1.00 0.00 +ATOM 332 H3 URA 104 15.830 5.288 6.551 1.00 0.00 +ATOM 333 C URA 105 9.972 7.912 13.031 1.00 0.00 +ATOM 334 O URA 105 8.854 8.302 12.583 1.00 0.00 +ATOM 335 N URA 105 9.908 7.087 14.169 1.00 0.00 +ATOM 336 N1 URA 105 11.060 7.984 12.220 1.00 0.00 +ATOM 337 H URA 105 8.967 6.985 14.540 1.00 0.00 +ATOM 338 H1 URA 105 10.711 6.624 14.592 1.00 0.00 +ATOM 339 H2 URA 105 10.946 8.522 11.369 1.00 0.00 +ATOM 340 H3 URA 105 11.972 7.667 12.521 1.00 0.00 +ATOM 341 C URA 106 12.521 0.796 5.998 1.00 0.00 +ATOM 342 O URA 106 12.976 21.035 6.291 1.00 0.00 +ATOM 343 N URA 106 12.548 1.750 7.015 1.00 0.00 +ATOM 344 N1 URA 106 12.597 1.388 4.745 1.00 0.00 +ATOM 345 H URA 106 12.627 1.357 7.947 1.00 0.00 +ATOM 346 H1 URA 106 11.974 2.569 6.858 1.00 0.00 +ATOM 347 H2 URA 106 12.499 0.944 3.842 1.00 0.00 +ATOM 348 H3 URA 106 12.730 2.387 4.827 1.00 0.00 +ATOM 349 C URA 107 14.208 6.140 15.410 1.00 0.00 +ATOM 350 O URA 107 14.676 6.803 14.494 1.00 0.00 +ATOM 351 N URA 107 14.628 4.852 15.536 1.00 0.00 +ATOM 352 N1 URA 107 13.484 6.721 16.461 1.00 0.00 +ATOM 353 H URA 107 14.970 4.314 14.745 1.00 0.00 +ATOM 354 H1 URA 107 14.489 4.361 16.407 1.00 0.00 +ATOM 355 H2 URA 107 13.135 7.638 16.246 1.00 0.00 +ATOM 356 H3 URA 107 13.502 6.352 17.413 1.00 0.00 +ATOM 357 C URA 108 20.241 8.644 7.743 1.00 0.00 +ATOM 358 O URA 108 19.689 7.777 7.136 1.00 0.00 +ATOM 359 N URA 108 19.769 9.931 7.512 1.00 0.00 +ATOM 360 N1 URA 108 20.949 8.432 8.921 1.00 0.00 +ATOM 361 H URA 108 19.359 10.247 6.643 1.00 0.00 +ATOM 362 H1 URA 108 20.016 10.631 8.199 1.00 0.00 +ATOM 363 H2 URA 108 20.986 7.460 9.220 1.00 0.00 +ATOM 364 H3 URA 108 21.244 9.126 9.592 1.00 0.00 +ATOM 365 C URA 109 7.703 9.160 21.295 1.00 0.00 +ATOM 366 O URA 109 7.523 8.258 20.492 1.00 0.00 +ATOM 367 N URA 109 8.650 10.140 21.061 1.00 0.00 +ATOM 368 N1 URA 109 7.604 8.872 1.269 1.00 0.00 +ATOM 369 H URA 109 9.189 10.076 20.182 1.00 0.00 +ATOM 370 H1 URA 109 9.001 10.658 0.484 1.00 0.00 +ATOM 371 H2 URA 109 7.048 8.106 1.563 1.00 0.00 +ATOM 372 H3 URA 109 8.236 9.369 1.926 1.00 0.00 +ATOM 373 N AMK 110 7.882 16.363 3.629 1.00 0.00 +ATOM 374 H AMK 110 8.556 17.108 3.438 1.00 0.00 +ATOM 375 H1 AMK 110 8.459 15.534 3.476 1.00 0.00 +ATOM 376 H2 AMK 110 7.218 16.377 2.854 1.00 0.00 +ATOM 377 N AMK 111 4.936 12.852 15.666 1.00 0.00 +ATOM 378 H AMK 111 5.940 12.983 15.584 1.00 0.00 +ATOM 379 H1 AMK 111 4.551 13.254 14.811 1.00 0.00 +ATOM 380 H2 AMK 111 4.675 13.468 16.427 1.00 0.00 +ATOM 381 N AMK 112 1.552 14.224 19.321 1.00 0.00 +ATOM 382 H AMK 112 1.810 13.240 19.319 1.00 0.00 +ATOM 383 H1 AMK 112 0.581 14.302 19.609 1.00 0.00 +ATOM 384 H2 AMK 112 1.629 14.532 18.355 1.00 0.00 +ATOM 385 N AMK 113 8.243 0.847 7.966 1.00 0.00 +ATOM 386 H AMK 113 9.193 0.621 8.234 1.00 0.00 +ATOM 387 H1 AMK 113 7.678 0.445 8.703 1.00 0.00 +ATOM 388 H2 AMK 113 8.017 0.301 7.122 1.00 0.00 +ATOM 389 N AMK 114 15.200 10.013 11.806 1.00 0.00 +ATOM 390 H AMK 114 16.006 9.778 11.235 1.00 0.00 +ATOM 391 H1 AMK 114 15.047 11.017 11.701 1.00 0.00 +ATOM 392 H2 AMK 114 15.369 9.822 12.800 1.00 0.00 +ATOM 393 N AMK 115 2.629 4.739 6.176 1.00 0.00 +ATOM 394 H AMK 115 2.704 3.810 5.743 1.00 0.00 +ATOM 395 H1 AMK 115 3.475 5.257 5.908 1.00 0.00 +ATOM 396 H2 AMK 115 2.661 4.647 7.200 1.00 0.00 +ATOM 397 N AMK 116 1.474 15.575 12.397 1.00 0.00 +ATOM 398 H AMK 116 1.169 14.887 11.711 1.00 0.00 +ATOM 399 H1 AMK 116 2.312 16.021 12.005 1.00 0.00 +ATOM 400 H2 AMK 116 1.758 15.000 13.198 1.00 0.00 +ATOM 401 N AMK 117 1.666 20.656 10.604 1.00 0.00 +ATOM 402 H AMK 117 2.034 20.072 11.366 1.00 0.00 +ATOM 403 H1 AMK 117 1.354 20.023 9.880 1.00 0.00 +ATOM 404 H2 AMK 117 2.473 21.079 10.157 1.00 0.00 +ATOM 405 N AMK 118 0.388 21.125 13.939 1.00 0.00 +ATOM 406 H AMK 118 0.496 20.383 13.229 1.00 0.00 +ATOM 407 H1 AMK 118 1.300 0.244 13.995 1.00 0.00 +ATOM 408 H2 AMK 118 0.295 20.670 14.853 1.00 0.00 +ATOM 409 N AMK 119 6.884 7.640 17.477 1.00 0.00 +ATOM 410 H AMK 119 6.400 7.857 18.349 1.00 0.00 +ATOM 411 H1 AMK 119 7.357 8.489 17.166 1.00 0.00 +ATOM 412 H2 AMK 119 6.139 7.499 16.795 1.00 0.00 +ATOM 413 N AMK 120 18.511 10.108 0.284 1.00 0.00 +ATOM 414 H AMK 120 19.156 10.427 20.933 1.00 0.00 +ATOM 415 H1 AMK 120 18.414 10.846 0.938 1.00 0.00 +ATOM 416 H2 AMK 120 19.035 9.429 0.790 1.00 0.00 +ATOM 417 N AMK 121 12.556 5.950 0.664 1.00 0.00 +ATOM 418 H AMK 121 12.228 6.338 21.148 1.00 0.00 +ATOM 419 H1 AMK 121 13.556 6.039 0.682 1.00 0.00 +ATOM 420 H2 AMK 121 12.295 4.998 0.870 1.00 0.00 +ATOM 421 N AMK 122 10.824 7.808 2.711 1.00 0.00 +ATOM 422 H AMK 122 10.458 7.567 3.624 1.00 0.00 +ATOM 423 H1 AMK 122 10.608 6.995 2.144 1.00 0.00 +ATOM 424 H2 AMK 122 11.834 7.865 2.820 1.00 0.00 +ATOM 425 N AMK 123 17.169 4.673 2.540 1.00 0.00 +ATOM 426 H AMK 123 17.011 4.487 3.530 1.00 0.00 +ATOM 427 H1 AMK 123 18.177 4.637 2.429 1.00 0.00 +ATOM 428 H2 AMK 123 16.939 5.659 2.462 1.00 0.00 +ATOM 429 N AMK 124 11.464 9.042 21.312 1.00 0.00 +ATOM 430 H AMK 124 11.255 8.487 0.803 1.00 0.00 +ATOM 431 H1 AMK 124 11.878 8.385 20.648 1.00 0.00 +ATOM 432 H2 AMK 124 12.193 9.713 0.181 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 0.75000 step= 1500 +REMARK THIS IS A SIMULATION BOX +CRYST1 21.353 21.353 21.353 90.00 90.00 90.00 P 1 1 +MODEL 4 +ATOM 1 O SLV 1 2.378 9.560 15.071 1.00 0.00 +ATOM 2 H SLV 1 2.601 10.357 15.600 1.00 0.00 +ATOM 3 H1 SLV 1 1.615 9.842 14.533 1.00 0.00 +ATOM 4 O SLV 2 19.526 7.466 2.861 1.00 0.00 +ATOM 5 H SLV 2 19.118 8.310 3.140 1.00 0.00 +ATOM 6 H1 SLV 2 19.080 7.225 2.031 1.00 0.00 +ATOM 7 O SLV 3 15.510 14.692 6.735 1.00 0.00 +ATOM 8 H SLV 3 14.799 15.336 6.814 1.00 0.00 +ATOM 9 H1 SLV 3 16.292 15.227 6.855 1.00 0.00 +ATOM 10 O SLV 4 5.559 6.780 13.446 1.00 0.00 +ATOM 11 H SLV 4 6.458 6.512 13.219 1.00 0.00 +ATOM 12 H1 SLV 4 5.335 7.617 13.032 1.00 0.00 +ATOM 13 O SLV 5 9.694 5.233 2.013 1.00 0.00 +ATOM 14 H SLV 5 9.342 4.627 2.659 1.00 0.00 +ATOM 15 H1 SLV 5 9.592 6.079 2.438 1.00 0.00 +ATOM 16 O SLV 6 17.373 1.701 6.052 1.00 0.00 +ATOM 17 H SLV 6 18.172 1.178 6.265 1.00 0.00 +ATOM 18 H1 SLV 6 16.681 1.011 6.057 1.00 0.00 +ATOM 19 O SLV 7 13.087 18.751 17.247 1.00 0.00 +ATOM 20 H SLV 7 13.600 18.189 16.626 1.00 0.00 +ATOM 21 H1 SLV 7 13.572 19.603 17.368 1.00 0.00 +ATOM 22 O SLV 8 3.710 17.752 14.899 1.00 0.00 +ATOM 23 H SLV 8 3.455 17.227 14.129 1.00 0.00 +ATOM 24 H1 SLV 8 2.857 18.028 15.265 1.00 0.00 +ATOM 25 O SLV 9 13.597 17.689 4.711 1.00 0.00 +ATOM 26 H SLV 9 13.803 16.729 4.663 1.00 0.00 +ATOM 27 H1 SLV 9 14.463 18.145 4.698 1.00 0.00 +ATOM 28 O SLV 10 20.305 12.741 0.585 1.00 0.00 +ATOM 29 H SLV 10 20.824 12.091 0.076 1.00 0.00 +ATOM 30 H1 SLV 10 19.840 12.222 1.266 1.00 0.00 +ATOM 31 O SLV 11 15.501 20.830 3.608 1.00 0.00 +ATOM 32 H SLV 11 14.988 20.618 2.806 1.00 0.00 +ATOM 33 H1 SLV 11 14.931 20.527 4.340 1.00 0.00 +ATOM 34 O SLV 12 12.357 18.712 20.318 1.00 0.00 +ATOM 35 H SLV 12 12.103 17.988 19.743 1.00 0.00 +ATOM 36 H1 SLV 12 12.775 19.448 19.939 1.00 0.00 +ATOM 37 O SLV 13 4.938 10.833 19.770 1.00 0.00 +ATOM 38 H SLV 13 4.467 10.213 20.348 1.00 0.00 +ATOM 39 H1 SLV 13 4.293 11.443 19.380 1.00 0.00 +ATOM 40 O SLV 14 19.117 3.715 10.872 1.00 0.00 +ATOM 41 H SLV 14 18.721 2.874 11.191 1.00 0.00 +ATOM 42 H1 SLV 14 18.871 3.807 9.931 1.00 0.00 +ATOM 43 O SLV 15 15.131 6.854 2.308 1.00 0.00 +ATOM 44 H SLV 15 15.492 5.954 2.394 1.00 0.00 +ATOM 45 H1 SLV 15 14.371 6.715 1.727 1.00 0.00 +ATOM 46 O SLV 16 19.089 14.741 9.157 1.00 0.00 +ATOM 47 H SLV 16 18.296 15.276 9.330 1.00 0.00 +ATOM 48 H1 SLV 16 18.862 13.983 8.586 1.00 0.00 +ATOM 49 O SLV 17 8.150 5.715 19.465 1.00 0.00 +ATOM 50 H SLV 17 8.369 5.021 20.097 1.00 0.00 +ATOM 51 H1 SLV 17 7.714 6.452 19.917 1.00 0.00 +ATOM 52 O SLV 18 14.673 15.309 18.482 1.00 0.00 +ATOM 53 H SLV 18 14.686 14.358 18.293 1.00 0.00 +ATOM 54 H1 SLV 18 14.349 15.433 19.390 1.00 0.00 +ATOM 55 O SLV 19 16.817 20.098 14.003 1.00 0.00 +ATOM 56 H SLV 19 16.850 19.568 13.193 1.00 0.00 +ATOM 57 H1 SLV 19 17.740 20.381 14.084 1.00 0.00 +ATOM 58 O SLV 20 15.761 19.717 17.027 1.00 0.00 +ATOM 59 H SLV 20 16.666 19.780 17.375 1.00 0.00 +ATOM 60 H1 SLV 20 15.772 19.320 16.139 1.00 0.00 +ATOM 61 O SLV 21 3.216 1.592 6.756 1.00 0.00 +ATOM 62 H SLV 21 2.486 1.642 7.408 1.00 0.00 +ATOM 63 H1 SLV 21 3.626 0.725 6.984 1.00 0.00 +ATOM 64 O SLV 22 19.698 21.172 17.780 1.00 0.00 +ATOM 65 H SLV 22 20.485 0.342 18.015 1.00 0.00 +ATOM 66 H1 SLV 22 20.006 20.385 17.296 1.00 0.00 +ATOM 67 O SLV 23 15.793 14.328 10.542 1.00 0.00 +ATOM 68 H SLV 23 16.448 13.678 10.771 1.00 0.00 +ATOM 69 H1 SLV 23 15.445 14.323 9.662 1.00 0.00 +ATOM 70 O SLV 24 3.282 7.239 3.212 1.00 0.00 +ATOM 71 H SLV 24 2.849 7.696 3.963 1.00 0.00 +ATOM 72 H1 SLV 24 2.734 7.579 2.484 1.00 0.00 +ATOM 73 O SLV 25 14.961 2.083 16.481 1.00 0.00 +ATOM 74 H SLV 25 14.879 1.221 16.898 1.00 0.00 +ATOM 75 H1 SLV 25 14.780 2.081 15.541 1.00 0.00 +ATOM 76 O SLV 26 11.820 4.645 18.504 1.00 0.00 +ATOM 77 H SLV 26 11.659 4.407 19.454 1.00 0.00 +ATOM 78 H1 SLV 26 12.204 3.867 18.018 1.00 0.00 +ATOM 79 O SLV 27 6.947 18.491 5.814 1.00 0.00 +ATOM 80 H SLV 27 7.860 18.444 6.155 1.00 0.00 +ATOM 81 H1 SLV 27 6.875 19.358 5.382 1.00 0.00 +ATOM 82 O SLV 28 9.050 20.329 19.456 1.00 0.00 +ATOM 83 H SLV 28 10.022 20.233 19.410 1.00 0.00 +ATOM 84 H1 SLV 28 8.854 21.276 19.558 1.00 0.00 +ATOM 85 O SLV 29 2.695 10.849 6.230 1.00 0.00 +ATOM 86 H SLV 29 1.981 10.442 5.691 1.00 0.00 +ATOM 87 H1 SLV 29 3.059 11.574 5.672 1.00 0.00 +ATOM 88 O SLV 30 12.082 5.313 11.937 1.00 0.00 +ATOM 89 H SLV 30 11.483 5.771 11.342 1.00 0.00 +ATOM 90 H1 SLV 30 12.073 4.345 11.847 1.00 0.00 +ATOM 91 O SLV 31 14.264 19.473 9.014 1.00 0.00 +ATOM 92 H SLV 31 13.403 19.516 9.476 1.00 0.00 +ATOM 93 H1 SLV 31 14.278 20.203 8.369 1.00 0.00 +ATOM 94 O SLV 32 8.730 7.276 9.611 1.00 0.00 +ATOM 95 H SLV 32 8.616 7.075 10.561 1.00 0.00 +ATOM 96 H1 SLV 32 7.881 7.580 9.241 1.00 0.00 +ATOM 97 O SLV 33 19.330 11.237 19.703 1.00 0.00 +ATOM 98 H SLV 33 19.509 12.107 19.301 1.00 0.00 +ATOM 99 H1 SLV 33 19.718 10.594 19.084 1.00 0.00 +ATOM 100 O SLV 34 2.995 15.703 2.511 1.00 0.00 +ATOM 101 H SLV 34 2.510 15.972 3.318 1.00 0.00 +ATOM 102 H1 SLV 34 2.820 14.747 2.486 1.00 0.00 +ATOM 103 O SLV 35 16.707 9.273 13.904 1.00 0.00 +ATOM 104 H SLV 35 16.723 8.303 13.952 1.00 0.00 +ATOM 105 H1 SLV 35 16.746 9.553 12.978 1.00 0.00 +ATOM 106 O SLV 36 14.481 15.768 14.889 1.00 0.00 +ATOM 107 H SLV 36 15.348 16.073 14.572 1.00 0.00 +ATOM 108 H1 SLV 36 14.532 14.875 15.294 1.00 0.00 +ATOM 109 O SLV 37 15.191 11.373 0.567 1.00 0.00 +ATOM 110 H SLV 37 14.255 11.307 0.316 1.00 0.00 +ATOM 111 H1 SLV 37 15.193 11.101 1.494 1.00 0.00 +ATOM 112 O SLV 38 13.621 14.711 3.921 1.00 0.00 +ATOM 113 H SLV 38 13.951 14.113 3.195 1.00 0.00 +ATOM 114 H1 SLV 38 13.359 15.541 3.473 1.00 0.00 +ATOM 115 O SLV 39 7.163 10.039 14.402 1.00 0.00 +ATOM 116 H SLV 39 6.944 9.082 14.402 1.00 0.00 +ATOM 117 H1 SLV 39 6.896 10.400 15.274 1.00 0.00 +ATOM 118 O SLV 40 5.536 15.066 0.254 1.00 0.00 +ATOM 119 H SLV 40 5.450 14.924 1.211 1.00 0.00 +ATOM 120 H1 SLV 40 4.691 15.507 0.069 1.00 0.00 +ATOM 121 O SLV 41 14.120 19.224 13.618 1.00 0.00 +ATOM 122 H SLV 41 13.297 19.710 13.514 1.00 0.00 +ATOM 123 H1 SLV 41 14.733 19.919 13.875 1.00 0.00 +ATOM 124 O SLV 42 13.419 2.313 2.026 1.00 0.00 +ATOM 125 H SLV 42 12.710 2.834 2.449 1.00 0.00 +ATOM 126 H1 SLV 42 14.253 2.756 2.248 1.00 0.00 +ATOM 127 O SLV 43 11.555 19.554 10.183 1.00 0.00 +ATOM 128 H SLV 43 11.286 19.706 11.109 1.00 0.00 +ATOM 129 H1 SLV 43 10.756 19.654 9.636 1.00 0.00 +ATOM 130 O SLV 44 15.363 9.121 16.682 1.00 0.00 +ATOM 131 H SLV 44 16.005 8.940 15.971 1.00 0.00 +ATOM 132 H1 SLV 44 14.992 8.252 16.919 1.00 0.00 +ATOM 133 O SLV 45 21.336 4.911 18.023 1.00 0.00 +ATOM 134 H SLV 45 0.896 5.234 17.947 1.00 0.00 +ATOM 135 H1 SLV 45 21.302 3.978 17.728 1.00 0.00 +ATOM 136 O SLV 46 15.165 20.006 0.549 1.00 0.00 +ATOM 137 H SLV 46 14.213 19.799 0.568 1.00 0.00 +ATOM 138 H1 SLV 46 15.483 20.014 1.475 1.00 0.00 +ATOM 139 O SLV 47 0.421 1.360 12.036 1.00 0.00 +ATOM 140 H SLV 47 21.270 1.219 11.200 1.00 0.00 +ATOM 141 H1 SLV 47 1.344 1.608 11.824 1.00 0.00 +ATOM 142 O SLV 48 17.723 8.777 7.378 1.00 0.00 +ATOM 143 H SLV 48 18.058 7.879 7.582 1.00 0.00 +ATOM 144 H1 SLV 48 18.215 9.441 7.908 1.00 0.00 +ATOM 145 O SLV 49 17.692 14.123 20.581 1.00 0.00 +ATOM 146 H SLV 49 17.666 13.515 19.816 1.00 0.00 +ATOM 147 H1 SLV 49 18.547 13.944 21.001 1.00 0.00 +ATOM 148 O SLV 50 8.397 19.411 11.678 1.00 0.00 +ATOM 149 H SLV 50 9.094 20.064 11.881 1.00 0.00 +ATOM 150 H1 SLV 50 7.946 19.212 12.519 1.00 0.00 +ATOM 151 O SLV 51 17.902 0.725 3.241 1.00 0.00 +ATOM 152 H SLV 51 17.683 1.115 4.107 1.00 0.00 +ATOM 153 H1 SLV 51 17.108 0.190 3.015 1.00 0.00 +ATOM 154 O SLV 52 18.256 19.401 7.216 1.00 0.00 +ATOM 155 H SLV 52 17.969 18.549 6.826 1.00 0.00 +ATOM 156 H1 SLV 52 17.643 19.609 7.941 1.00 0.00 +ATOM 157 O SLV 53 12.509 20.291 2.936 1.00 0.00 +ATOM 158 H SLV 53 12.960 19.418 3.065 1.00 0.00 +ATOM 159 H1 SLV 53 11.932 20.345 3.732 1.00 0.00 +ATOM 160 O SLV 54 13.809 1.095 12.966 1.00 0.00 +ATOM 161 H SLV 54 14.738 0.876 13.181 1.00 0.00 +ATOM 162 H1 SLV 54 13.228 0.468 13.434 1.00 0.00 +ATOM 163 O SLV 55 17.010 17.225 21.148 1.00 0.00 +ATOM 164 H SLV 55 17.730 17.777 20.756 1.00 0.00 +ATOM 165 H1 SLV 55 16.210 17.290 20.585 1.00 0.00 +ATOM 166 O SLV 56 5.963 10.494 8.551 1.00 0.00 +ATOM 167 H SLV 56 5.541 10.209 7.721 1.00 0.00 +ATOM 168 H1 SLV 56 6.161 11.452 8.435 1.00 0.00 +ATOM 169 O SLV 57 19.802 7.724 16.368 1.00 0.00 +ATOM 170 H SLV 57 20.720 7.419 16.485 1.00 0.00 +ATOM 171 H1 SLV 57 19.754 8.246 15.549 1.00 0.00 +ATOM 172 O SLV 58 17.530 1.562 20.117 1.00 0.00 +ATOM 173 H SLV 58 18.387 1.994 20.310 1.00 0.00 +ATOM 174 H1 SLV 58 17.739 0.659 19.814 1.00 0.00 +ATOM 175 O SLV 59 9.946 13.586 4.580 1.00 0.00 +ATOM 176 H SLV 59 10.790 13.893 4.202 1.00 0.00 +ATOM 177 H1 SLV 59 9.315 14.332 4.522 1.00 0.00 +ATOM 178 O SLV 60 3.594 0.274 19.071 1.00 0.00 +ATOM 179 H SLV 60 3.542 0.807 19.889 1.00 0.00 +ATOM 180 H1 SLV 60 4.518 0.323 18.726 1.00 0.00 +ATOM 181 O SLV 61 5.192 21.156 3.583 1.00 0.00 +ATOM 182 H SLV 61 5.595 21.033 2.702 1.00 0.00 +ATOM 183 H1 SLV 61 5.335 0.738 3.811 1.00 0.00 +ATOM 184 O SLV 62 0.671 20.693 7.461 1.00 0.00 +ATOM 185 H SLV 62 0.548 21.014 6.548 1.00 0.00 +ATOM 186 H1 SLV 62 0.494 19.734 7.459 1.00 0.00 +ATOM 187 O SLV 63 19.663 1.515 8.508 1.00 0.00 +ATOM 188 H SLV 63 19.896 2.417 8.227 1.00 0.00 +ATOM 189 H1 SLV 63 20.525 1.071 8.636 1.00 0.00 +ATOM 190 O SLV 64 0.489 12.081 12.544 1.00 0.00 +ATOM 191 H SLV 64 0.501 12.110 13.517 1.00 0.00 +ATOM 192 H1 SLV 64 0.006 12.887 12.288 1.00 0.00 +ATOM 193 O SLV 65 8.620 3.913 5.920 1.00 0.00 +ATOM 194 H SLV 65 8.243 3.060 5.680 1.00 0.00 +ATOM 195 H1 SLV 65 8.417 4.075 6.857 1.00 0.00 +ATOM 196 O SLV 66 5.455 12.297 11.431 1.00 0.00 +ATOM 197 H SLV 66 6.350 12.635 11.610 1.00 0.00 +ATOM 198 H1 SLV 66 5.472 11.403 11.809 1.00 0.00 +ATOM 199 O SLV 67 17.598 14.015 2.207 1.00 0.00 +ATOM 200 H SLV 67 18.356 14.610 2.047 1.00 0.00 +ATOM 201 H1 SLV 67 17.188 14.331 1.404 1.00 0.00 +ATOM 202 O SLV 68 2.102 5.458 14.158 1.00 0.00 +ATOM 203 H SLV 68 1.977 5.995 13.359 1.00 0.00 +ATOM 204 H1 SLV 68 2.047 6.063 14.924 1.00 0.00 +ATOM 205 O SLV 69 7.762 3.862 14.003 1.00 0.00 +ATOM 206 H SLV 69 8.583 4.380 14.061 1.00 0.00 +ATOM 207 H1 SLV 69 7.160 4.322 14.613 1.00 0.00 +ATOM 208 O SLV 70 4.367 6.888 9.438 1.00 0.00 +ATOM 209 H SLV 70 4.160 7.646 8.868 1.00 0.00 +ATOM 210 H1 SLV 70 3.771 6.210 9.084 1.00 0.00 +ATOM 211 O SLV 71 16.881 19.023 10.620 1.00 0.00 +ATOM 212 H SLV 71 16.071 18.848 10.106 1.00 0.00 +ATOM 213 H1 SLV 71 17.462 19.494 9.996 1.00 0.00 +ATOM 214 O SLV 72 0.724 8.604 4.353 1.00 0.00 +ATOM 215 H SLV 72 0.114 8.239 5.023 1.00 0.00 +ATOM 216 H1 SLV 72 0.366 8.432 3.461 1.00 0.00 +ATOM 217 O SLV 73 0.677 4.873 9.347 1.00 0.00 +ATOM 218 H SLV 73 0.021 5.497 9.704 1.00 0.00 +ATOM 219 H1 SLV 73 0.854 5.146 8.429 1.00 0.00 +ATOM 220 O SLV 74 2.354 7.502 12.085 1.00 0.00 +ATOM 221 H SLV 74 3.093 6.918 11.837 1.00 0.00 +ATOM 222 H1 SLV 74 2.610 8.121 12.801 1.00 0.00 +ATOM 223 O SLV 75 5.587 15.055 10.025 1.00 0.00 +ATOM 224 H SLV 75 5.571 14.249 10.573 1.00 0.00 +ATOM 225 H1 SLV 75 4.715 15.091 9.592 1.00 0.00 +ATOM 226 O SLV 76 18.262 10.541 9.823 1.00 0.00 +ATOM 227 H SLV 76 18.499 11.378 10.252 1.00 0.00 +ATOM 228 H1 SLV 76 18.716 9.864 10.352 1.00 0.00 +ATOM 229 O SLV 77 17.484 13.166 15.985 1.00 0.00 +ATOM 230 H SLV 77 18.177 12.608 15.588 1.00 0.00 +ATOM 231 H1 SLV 77 17.758 13.162 16.911 1.00 0.00 +ATOM 232 O SLV 78 0.188 8.658 20.357 1.00 0.00 +ATOM 233 H SLV 78 20.590 8.728 20.560 1.00 0.00 +ATOM 234 H1 SLV 78 0.262 7.852 19.816 1.00 0.00 +ATOM 235 O SLV 79 21.352 16.945 9.948 1.00 0.00 +ATOM 236 H SLV 79 20.740 16.387 9.426 1.00 0.00 +ATOM 237 H1 SLV 79 0.868 16.515 10.041 1.00 0.00 +ATOM 238 O SLV 80 1.576 21.266 3.326 1.00 0.00 +ATOM 239 H SLV 80 2.122 0.563 2.855 1.00 0.00 +ATOM 240 H1 SLV 80 1.470 0.262 4.224 1.00 0.00 +ATOM 241 O SLV 81 7.758 9.641 6.281 1.00 0.00 +ATOM 242 H SLV 81 8.548 10.166 6.055 1.00 0.00 +ATOM 243 H1 SLV 81 7.665 9.744 7.251 1.00 0.00 +ATOM 244 O SLV 82 2.410 19.026 1.767 1.00 0.00 +ATOM 245 H SLV 82 1.891 19.121 2.581 1.00 0.00 +ATOM 246 H1 SLV 82 2.940 18.217 1.884 1.00 0.00 +ATOM 247 O SLV 83 3.836 7.317 0.260 1.00 0.00 +ATOM 248 H SLV 83 3.505 8.152 21.246 1.00 0.00 +ATOM 249 H1 SLV 83 3.116 6.928 0.780 1.00 0.00 +ATOM 250 O SLV 84 16.435 2.490 13.254 1.00 0.00 +ATOM 251 H SLV 84 16.969 1.816 12.791 1.00 0.00 +ATOM 252 H1 SLV 84 17.089 2.962 13.814 1.00 0.00 +ATOM 253 O SLV 85 7.585 7.005 4.696 1.00 0.00 +ATOM 254 H SLV 85 7.587 6.414 5.470 1.00 0.00 +ATOM 255 H1 SLV 85 7.921 7.871 4.989 1.00 0.00 +ATOM 256 O SLV 86 11.002 14.740 20.347 1.00 0.00 +ATOM 257 H SLV 86 11.442 14.158 20.991 1.00 0.00 +ATOM 258 H1 SLV 86 10.497 15.405 20.846 1.00 0.00 +ATOM 259 O SLV 87 19.646 11.638 4.125 1.00 0.00 +ATOM 260 H SLV 87 20.285 11.946 3.459 1.00 0.00 +ATOM 261 H1 SLV 87 19.123 12.384 4.459 1.00 0.00 +ATOM 262 O SLV 88 17.030 3.490 8.310 1.00 0.00 +ATOM 263 H SLV 88 16.361 3.789 7.675 1.00 0.00 +ATOM 264 H1 SLV 88 17.504 2.771 7.845 1.00 0.00 +ATOM 265 O SLV 89 15.801 5.152 11.342 1.00 0.00 +ATOM 266 H SLV 89 15.600 4.342 11.840 1.00 0.00 +ATOM 267 H1 SLV 89 15.693 5.815 12.035 1.00 0.00 +ATOM 268 O SLV 90 8.368 4.491 10.342 1.00 0.00 +ATOM 269 H SLV 90 7.748 4.551 9.591 1.00 0.00 +ATOM 270 H1 SLV 90 7.848 4.102 11.070 1.00 0.00 +ATOM 271 O SLV 91 18.816 4.792 14.384 1.00 0.00 +ATOM 272 H SLV 91 18.891 5.575 14.966 1.00 0.00 +ATOM 273 H1 SLV 91 18.701 5.107 13.465 1.00 0.00 +ATOM 274 O SLV 92 11.585 21.068 15.075 1.00 0.00 +ATOM 275 H SLV 92 10.679 20.794 14.828 1.00 0.00 +ATOM 276 H1 SLV 92 12.035 20.243 15.352 1.00 0.00 +ATOM 277 O SLV 93 7.316 14.155 18.662 1.00 0.00 +ATOM 278 H SLV 93 8.089 14.611 19.038 1.00 0.00 +ATOM 279 H1 SLV 93 7.427 14.036 17.700 1.00 0.00 +ATOM 280 O SLV 94 2.718 11.384 1.761 1.00 0.00 +ATOM 281 H SLV 94 2.492 10.773 1.033 1.00 0.00 +ATOM 282 H1 SLV 94 2.345 12.113 1.205 1.00 0.00 +ATOM 283 O SLV 95 5.483 3.929 7.403 1.00 0.00 +ATOM 284 H SLV 95 5.531 4.615 6.711 1.00 0.00 +ATOM 285 H1 SLV 95 4.730 3.354 7.117 1.00 0.00 +ATOM 286 O SLV 96 20.848 2.594 15.788 1.00 0.00 +ATOM 287 H SLV 96 19.957 2.311 15.523 1.00 0.00 +ATOM 288 H1 SLV 96 0.093 2.406 15.044 1.00 0.00 +ATOM 289 O SLV 97 5.676 11.140 4.092 1.00 0.00 +ATOM 290 H SLV 97 5.033 11.361 3.383 1.00 0.00 +ATOM 291 H1 SLV 97 5.575 10.198 4.290 1.00 0.00 +ATOM 292 O SLV 98 17.851 7.051 12.191 1.00 0.00 +ATOM 293 H SLV 98 16.967 6.665 12.223 1.00 0.00 +ATOM 294 H1 SLV 98 18.176 7.055 11.278 1.00 0.00 +ATOM 295 O SLV 99 9.532 12.013 8.087 1.00 0.00 +ATOM 296 H SLV 99 9.152 12.466 7.315 1.00 0.00 +ATOM 297 H1 SLV 99 9.107 12.330 8.900 1.00 0.00 +ATOM 298 O SLV 100 16.316 12.131 5.593 1.00 0.00 +ATOM 299 H SLV 100 17.140 12.348 5.106 1.00 0.00 +ATOM 300 H1 SLV 100 15.788 12.944 5.730 1.00 0.00 +ATOM 301 C URA 101 17.229 17.217 4.127 1.00 0.00 +ATOM 302 O URA 101 17.167 16.925 5.311 1.00 0.00 +ATOM 303 N URA 101 18.245 18.007 3.611 1.00 0.00 +ATOM 304 N1 URA 101 16.261 16.710 3.282 1.00 0.00 +ATOM 305 H URA 101 18.829 18.454 4.298 1.00 0.00 +ATOM 306 H1 URA 101 18.338 18.180 2.613 1.00 0.00 +ATOM 307 H2 URA 101 15.420 16.361 3.726 1.00 0.00 +ATOM 308 H3 URA 101 16.402 16.648 2.278 1.00 0.00 +ATOM 309 C URA 102 1.006 12.474 9.301 1.00 0.00 +ATOM 310 O URA 102 21.312 11.876 9.101 1.00 0.00 +ATOM 311 N URA 102 1.045 13.875 9.264 1.00 0.00 +ATOM 312 N1 URA 102 2.204 11.811 9.597 1.00 0.00 +ATOM 313 H URA 102 1.885 14.410 9.076 1.00 0.00 +ATOM 314 H1 URA 102 0.151 14.361 9.298 1.00 0.00 +ATOM 315 H2 URA 102 2.121 10.798 9.578 1.00 0.00 +ATOM 316 H3 URA 102 2.950 12.275 10.118 1.00 0.00 +ATOM 317 C URA 103 13.363 7.042 8.952 1.00 0.00 +ATOM 318 O URA 103 12.495 7.759 8.404 1.00 0.00 +ATOM 319 N URA 103 13.151 5.729 9.154 1.00 0.00 +ATOM 320 N1 URA 103 14.665 7.492 9.196 1.00 0.00 +ATOM 321 H URA 103 12.212 5.341 9.206 1.00 0.00 +ATOM 322 H1 URA 103 13.891 5.242 9.641 1.00 0.00 +ATOM 323 H2 URA 103 14.971 8.338 8.732 1.00 0.00 +ATOM 324 H3 URA 103 15.335 6.920 9.691 1.00 0.00 +ATOM 325 C URA 104 13.606 5.420 4.893 1.00 0.00 +ATOM 326 O URA 104 13.561 4.537 4.080 1.00 0.00 +ATOM 327 N URA 104 12.571 6.266 5.146 1.00 0.00 +ATOM 328 N1 URA 104 14.356 5.078 6.027 1.00 0.00 +ATOM 329 H URA 104 11.705 6.229 4.600 1.00 0.00 +ATOM 330 H1 URA 104 12.424 6.618 6.084 1.00 0.00 +ATOM 331 H2 URA 104 15.160 4.490 5.931 1.00 0.00 +ATOM 332 H3 URA 104 14.289 5.630 6.882 1.00 0.00 +ATOM 333 C URA 105 9.636 7.741 13.111 1.00 0.00 +ATOM 334 O URA 105 8.674 7.191 12.721 1.00 0.00 +ATOM 335 N URA 105 10.256 7.252 14.266 1.00 0.00 +ATOM 336 N1 URA 105 10.607 8.066 12.105 1.00 0.00 +ATOM 337 H URA 105 9.732 6.674 14.899 1.00 0.00 +ATOM 338 H1 URA 105 11.252 7.100 14.211 1.00 0.00 +ATOM 339 H2 URA 105 10.517 7.934 11.102 1.00 0.00 +ATOM 340 H3 URA 105 11.490 8.331 12.489 1.00 0.00 +ATOM 341 C URA 106 13.137 1.137 6.106 1.00 0.00 +ATOM 342 O URA 106 12.924 21.320 6.255 1.00 0.00 +ATOM 343 N URA 106 12.154 2.009 6.535 1.00 0.00 +ATOM 344 N1 URA 106 14.183 1.655 5.311 1.00 0.00 +ATOM 345 H URA 106 11.451 1.610 7.127 1.00 0.00 +ATOM 346 H1 URA 106 12.121 3.004 6.362 1.00 0.00 +ATOM 347 H2 URA 106 14.950 1.041 5.091 1.00 0.00 +ATOM 348 H3 URA 106 14.111 2.525 4.784 1.00 0.00 +ATOM 349 C URA 107 13.742 6.195 14.968 1.00 0.00 +ATOM 350 O URA 107 14.267 6.892 14.123 1.00 0.00 +ATOM 351 N URA 107 14.332 4.992 15.267 1.00 0.00 +ATOM 352 N1 URA 107 12.833 6.613 15.947 1.00 0.00 +ATOM 353 H URA 107 14.362 4.377 14.465 1.00 0.00 +ATOM 354 H1 URA 107 14.218 4.634 16.213 1.00 0.00 +ATOM 355 H2 URA 107 12.374 7.516 15.901 1.00 0.00 +ATOM 356 H3 URA 107 12.697 6.068 16.789 1.00 0.00 +ATOM 357 C URA 108 21.227 8.359 8.100 1.00 0.00 +ATOM 358 O URA 108 20.929 7.165 7.946 1.00 0.00 +ATOM 359 N URA 108 20.772 9.382 7.311 1.00 0.00 +ATOM 360 N1 URA 108 0.803 8.667 9.041 1.00 0.00 +ATOM 361 H URA 108 20.219 9.125 6.495 1.00 0.00 +ATOM 362 H1 URA 108 20.782 10.321 7.690 1.00 0.00 +ATOM 363 H2 URA 108 1.155 7.844 9.494 1.00 0.00 +ATOM 364 H3 URA 108 0.721 9.578 9.497 1.00 0.00 +ATOM 365 C URA 109 7.419 8.584 0.588 1.00 0.00 +ATOM 366 O URA 109 7.323 7.438 0.200 1.00 0.00 +ATOM 367 N URA 109 7.845 9.604 21.090 1.00 0.00 +ATOM 368 N1 URA 109 7.635 8.777 1.988 1.00 0.00 +ATOM 369 H URA 109 7.605 9.502 20.114 1.00 0.00 +ATOM 370 H1 URA 109 7.911 10.541 0.090 1.00 0.00 +ATOM 371 H2 URA 109 7.679 7.967 2.596 1.00 0.00 +ATOM 372 H3 URA 109 7.636 9.696 2.378 1.00 0.00 +ATOM 373 N AMK 110 7.560 15.773 3.440 1.00 0.00 +ATOM 374 H AMK 110 7.860 16.336 4.220 1.00 0.00 +ATOM 375 H1 AMK 110 7.237 14.881 3.807 1.00 0.00 +ATOM 376 H2 AMK 110 8.373 15.623 2.853 1.00 0.00 +ATOM 377 N AMK 111 6.562 11.700 17.150 1.00 0.00 +ATOM 378 H AMK 111 6.059 12.415 17.670 1.00 0.00 +ATOM 379 H1 AMK 111 7.351 11.400 17.701 1.00 0.00 +ATOM 380 H2 AMK 111 6.917 12.088 16.282 1.00 0.00 +ATOM 381 N AMK 112 1.783 14.779 20.427 1.00 0.00 +ATOM 382 H AMK 112 1.537 15.399 21.187 1.00 0.00 +ATOM 383 H1 AMK 112 2.316 15.340 19.774 1.00 0.00 +ATOM 384 H2 AMK 112 0.928 14.524 19.951 1.00 0.00 +ATOM 385 N AMK 113 9.133 0.957 7.094 1.00 0.00 +ATOM 386 H AMK 113 8.746 1.062 8.021 1.00 0.00 +ATOM 387 H1 AMK 113 8.440 0.474 6.503 1.00 0.00 +ATOM 388 H2 AMK 113 10.001 0.398 7.197 1.00 0.00 +ATOM 389 N AMK 114 14.738 10.576 11.123 1.00 0.00 +ATOM 390 H AMK 114 15.668 10.773 11.480 1.00 0.00 +ATOM 391 H1 AMK 114 14.108 11.288 11.501 1.00 0.00 +ATOM 392 H2 AMK 114 14.500 9.713 11.632 1.00 0.00 +ATOM 393 N AMK 115 1.724 5.101 6.192 1.00 0.00 +ATOM 394 H AMK 115 0.883 5.512 6.621 1.00 0.00 +ATOM 395 H1 AMK 115 2.526 5.430 6.734 1.00 0.00 +ATOM 396 H2 AMK 115 1.770 5.472 5.241 1.00 0.00 +ATOM 397 N AMK 116 0.940 16.095 13.934 1.00 0.00 +ATOM 398 H AMK 116 0.780 16.435 12.977 1.00 0.00 +ATOM 399 H1 AMK 116 0.986 15.073 13.829 1.00 0.00 +ATOM 400 H2 AMK 116 0.146 16.357 14.534 1.00 0.00 +ATOM 401 N AMK 117 3.145 20.403 11.847 1.00 0.00 +ATOM 402 H AMK 117 3.193 19.379 11.928 1.00 0.00 +ATOM 403 H1 AMK 117 4.023 20.759 12.228 1.00 0.00 +ATOM 404 H2 AMK 117 2.351 20.660 12.438 1.00 0.00 +ATOM 405 N AMK 118 21.255 20.138 14.542 1.00 0.00 +ATOM 406 H AMK 118 0.773 20.500 14.129 1.00 0.00 +ATOM 407 H1 AMK 118 0.024 19.120 14.470 1.00 0.00 +ATOM 408 H2 AMK 118 20.529 20.436 13.882 1.00 0.00 +ATOM 409 N AMK 119 5.898 7.605 17.286 1.00 0.00 +ATOM 410 H AMK 119 5.470 8.134 18.042 1.00 0.00 +ATOM 411 H1 AMK 119 5.162 7.455 16.599 1.00 0.00 +ATOM 412 H2 AMK 119 6.169 6.698 17.670 1.00 0.00 +ATOM 413 N AMK 120 18.192 9.000 0.664 1.00 0.00 +ATOM 414 H AMK 120 18.429 9.469 21.129 1.00 0.00 +ATOM 415 H1 AMK 120 17.196 8.818 0.602 1.00 0.00 +ATOM 416 H2 AMK 120 18.325 9.642 1.448 1.00 0.00 +ATOM 417 N AMK 121 12.396 5.233 0.256 1.00 0.00 +ATOM 418 H AMK 121 12.176 6.203 0.042 1.00 0.00 +ATOM 419 H1 AMK 121 11.468 4.895 0.416 1.00 0.00 +ATOM 420 H2 AMK 121 12.826 5.368 1.160 1.00 0.00 +ATOM 421 N AMK 122 10.562 8.319 3.261 1.00 0.00 +ATOM 422 H AMK 122 9.638 7.920 3.161 1.00 0.00 +ATOM 423 H1 AMK 122 10.516 9.211 3.725 1.00 0.00 +ATOM 424 H2 AMK 122 10.916 8.491 2.334 1.00 0.00 +ATOM 425 N AMK 123 17.554 4.555 4.060 1.00 0.00 +ATOM 426 H AMK 123 16.765 4.291 4.650 1.00 0.00 +ATOM 427 H1 AMK 123 17.480 4.007 3.199 1.00 0.00 +ATOM 428 H2 AMK 123 18.421 4.292 4.524 1.00 0.00 +ATOM 429 N AMK 124 12.887 8.788 20.224 1.00 0.00 +ATOM 430 H AMK 124 12.750 7.875 19.792 1.00 0.00 +ATOM 431 H1 AMK 124 13.062 9.453 19.466 1.00 0.00 +ATOM 432 H2 AMK 124 13.711 8.728 20.822 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 1.00000 step= 2000 +REMARK THIS IS A SIMULATION BOX +CRYST1 21.353 21.353 21.353 90.00 90.00 90.00 P 1 1 +MODEL 5 +ATOM 1 O SLV 1 2.267 11.505 15.887 1.00 0.00 +ATOM 2 H SLV 1 1.529 12.141 16.004 1.00 0.00 +ATOM 3 H1 SLV 1 3.094 12.016 15.862 1.00 0.00 +ATOM 4 O SLV 2 19.158 5.710 3.097 1.00 0.00 +ATOM 5 H SLV 2 18.956 5.059 3.807 1.00 0.00 +ATOM 6 H1 SLV 2 18.287 6.007 2.772 1.00 0.00 +ATOM 7 O SLV 3 15.057 15.830 7.346 1.00 0.00 +ATOM 8 H SLV 3 15.728 16.535 7.355 1.00 0.00 +ATOM 9 H1 SLV 3 14.999 15.470 6.467 1.00 0.00 +ATOM 10 O SLV 4 6.187 6.350 13.033 1.00 0.00 +ATOM 11 H SLV 4 6.516 5.996 12.186 1.00 0.00 +ATOM 12 H1 SLV 4 5.219 6.256 13.057 1.00 0.00 +ATOM 13 O SLV 5 9.517 5.028 1.912 1.00 0.00 +ATOM 14 H SLV 5 8.615 4.658 1.879 1.00 0.00 +ATOM 15 H1 SLV 5 9.838 5.062 1.001 1.00 0.00 +ATOM 16 O SLV 6 17.718 1.087 6.714 1.00 0.00 +ATOM 17 H SLV 6 18.450 1.266 7.345 1.00 0.00 +ATOM 18 H1 SLV 6 17.168 0.437 7.196 1.00 0.00 +ATOM 19 O SLV 7 12.768 18.470 15.635 1.00 0.00 +ATOM 20 H SLV 7 12.813 19.143 14.934 1.00 0.00 +ATOM 21 H1 SLV 7 11.998 18.609 16.215 1.00 0.00 +ATOM 22 O SLV 8 4.217 17.361 14.137 1.00 0.00 +ATOM 23 H SLV 8 3.241 17.425 14.222 1.00 0.00 +ATOM 24 H1 SLV 8 4.507 16.831 14.909 1.00 0.00 +ATOM 25 O SLV 9 12.607 17.538 5.973 1.00 0.00 +ATOM 26 H SLV 9 13.356 17.328 6.552 1.00 0.00 +ATOM 27 H1 SLV 9 12.723 16.970 5.202 1.00 0.00 +ATOM 28 O SLV 10 20.586 11.795 0.365 1.00 0.00 +ATOM 29 H SLV 10 20.182 12.337 21.022 1.00 0.00 +ATOM 30 H1 SLV 10 0.075 12.238 0.550 1.00 0.00 +ATOM 31 O SLV 11 15.160 20.115 4.571 1.00 0.00 +ATOM 32 H SLV 11 14.427 19.727 5.066 1.00 0.00 +ATOM 33 H1 SLV 11 15.728 20.497 5.255 1.00 0.00 +ATOM 34 O SLV 12 12.442 18.023 20.177 1.00 0.00 +ATOM 35 H SLV 12 13.199 18.607 20.026 1.00 0.00 +ATOM 36 H1 SLV 12 11.973 17.777 19.386 1.00 0.00 +ATOM 37 O SLV 13 4.223 11.893 19.192 1.00 0.00 +ATOM 38 H SLV 13 3.573 12.210 19.848 1.00 0.00 +ATOM 39 H1 SLV 13 4.412 10.960 19.377 1.00 0.00 +ATOM 40 O SLV 14 19.210 4.460 10.871 1.00 0.00 +ATOM 41 H SLV 14 18.813 5.285 11.212 1.00 0.00 +ATOM 42 H1 SLV 14 19.621 4.740 10.046 1.00 0.00 +ATOM 43 O SLV 15 15.905 6.761 2.424 1.00 0.00 +ATOM 44 H SLV 15 15.141 6.254 2.087 1.00 0.00 +ATOM 45 H1 SLV 15 15.873 7.577 1.877 1.00 0.00 +ATOM 46 O SLV 16 19.183 15.303 8.496 1.00 0.00 +ATOM 47 H SLV 16 19.184 16.260 8.283 1.00 0.00 +ATOM 48 H1 SLV 16 19.562 14.857 7.706 1.00 0.00 +ATOM 49 O SLV 17 8.284 5.761 19.449 1.00 0.00 +ATOM 50 H SLV 17 7.754 6.563 19.266 1.00 0.00 +ATOM 51 H1 SLV 17 8.001 5.390 20.312 1.00 0.00 +ATOM 52 O SLV 18 14.378 17.155 17.927 1.00 0.00 +ATOM 53 H SLV 18 14.525 16.355 18.449 1.00 0.00 +ATOM 54 H1 SLV 18 15.059 17.184 17.227 1.00 0.00 +ATOM 55 O SLV 19 18.779 0.149 13.254 1.00 0.00 +ATOM 56 H SLV 19 17.913 0.620 13.366 1.00 0.00 +ATOM 57 H1 SLV 19 18.648 20.674 13.778 1.00 0.00 +ATOM 58 O SLV 20 16.618 19.360 15.595 1.00 0.00 +ATOM 59 H SLV 20 16.316 20.203 15.976 1.00 0.00 +ATOM 60 H1 SLV 20 16.420 19.375 14.641 1.00 0.00 +ATOM 61 O SLV 21 4.214 2.365 8.353 1.00 0.00 +ATOM 62 H SLV 21 4.752 2.426 7.557 1.00 0.00 +ATOM 63 H1 SLV 21 3.476 2.981 8.169 1.00 0.00 +ATOM 64 O SLV 22 18.785 20.750 17.979 1.00 0.00 +ATOM 65 H SLV 22 18.714 19.846 17.624 1.00 0.00 +ATOM 66 H1 SLV 22 18.673 0.010 17.236 1.00 0.00 +ATOM 67 O SLV 23 16.788 13.205 10.478 1.00 0.00 +ATOM 68 H SLV 23 16.475 13.155 11.377 1.00 0.00 +ATOM 69 H1 SLV 23 16.152 13.249 9.779 1.00 0.00 +ATOM 70 O SLV 24 4.246 7.256 4.680 1.00 0.00 +ATOM 71 H SLV 24 3.765 7.735 5.361 1.00 0.00 +ATOM 72 H1 SLV 24 4.456 6.468 5.176 1.00 0.00 +ATOM 73 O SLV 25 14.610 2.625 16.189 1.00 0.00 +ATOM 74 H SLV 25 14.494 1.919 15.544 1.00 0.00 +ATOM 75 H1 SLV 25 14.300 2.372 17.057 1.00 0.00 +ATOM 76 O SLV 26 11.529 4.716 17.619 1.00 0.00 +ATOM 77 H SLV 26 11.157 5.580 17.911 1.00 0.00 +ATOM 78 H1 SLV 26 11.639 4.275 18.491 1.00 0.00 +ATOM 79 O SLV 27 6.562 18.443 5.283 1.00 0.00 +ATOM 80 H SLV 27 6.805 19.373 5.110 1.00 0.00 +ATOM 81 H1 SLV 27 5.779 18.468 5.846 1.00 0.00 +ATOM 82 O SLV 28 9.278 19.584 20.077 1.00 0.00 +ATOM 83 H SLV 28 9.073 20.464 20.393 1.00 0.00 +ATOM 84 H1 SLV 28 9.908 19.738 19.362 1.00 0.00 +ATOM 85 O SLV 29 3.167 10.056 5.559 1.00 0.00 +ATOM 86 H SLV 29 2.557 10.420 6.195 1.00 0.00 +ATOM 87 H1 SLV 29 2.896 10.519 4.757 1.00 0.00 +ATOM 88 O SLV 30 12.062 5.379 11.755 1.00 0.00 +ATOM 89 H SLV 30 11.176 5.818 11.651 1.00 0.00 +ATOM 90 H1 SLV 30 12.426 5.707 12.637 1.00 0.00 +ATOM 91 O SLV 31 14.351 19.624 7.838 1.00 0.00 +ATOM 92 H SLV 31 13.936 19.349 8.678 1.00 0.00 +ATOM 93 H1 SLV 31 14.043 20.545 7.688 1.00 0.00 +ATOM 94 O SLV 32 8.052 7.762 9.528 1.00 0.00 +ATOM 95 H SLV 32 7.631 8.020 10.371 1.00 0.00 +ATOM 96 H1 SLV 32 8.832 7.228 9.783 1.00 0.00 +ATOM 97 O SLV 33 17.766 9.326 18.019 1.00 0.00 +ATOM 98 H SLV 33 17.615 10.291 18.065 1.00 0.00 +ATOM 99 H1 SLV 33 17.477 8.936 18.868 1.00 0.00 +ATOM 100 O SLV 34 4.066 14.909 2.798 1.00 0.00 +ATOM 101 H SLV 34 3.866 14.919 3.750 1.00 0.00 +ATOM 102 H1 SLV 34 4.108 13.952 2.638 1.00 0.00 +ATOM 103 O SLV 35 16.413 8.989 12.391 1.00 0.00 +ATOM 104 H SLV 35 15.784 8.828 13.127 1.00 0.00 +ATOM 105 H1 SLV 35 16.765 8.129 12.090 1.00 0.00 +ATOM 106 O SLV 36 15.168 16.461 14.788 1.00 0.00 +ATOM 107 H SLV 36 14.220 16.357 14.965 1.00 0.00 +ATOM 108 H1 SLV 36 15.283 16.864 13.893 1.00 0.00 +ATOM 109 O SLV 37 14.409 12.476 20.193 1.00 0.00 +ATOM 110 H SLV 37 14.475 12.363 19.221 1.00 0.00 +ATOM 111 H1 SLV 37 13.754 13.193 20.340 1.00 0.00 +ATOM 112 O SLV 38 13.974 15.096 2.176 1.00 0.00 +ATOM 113 H SLV 38 14.127 15.173 3.124 1.00 0.00 +ATOM 114 H1 SLV 38 13.491 15.893 1.969 1.00 0.00 +ATOM 115 O SLV 39 7.324 9.536 14.321 1.00 0.00 +ATOM 116 H SLV 39 7.052 8.822 13.724 1.00 0.00 +ATOM 117 H1 SLV 39 7.816 9.185 15.077 1.00 0.00 +ATOM 118 O SLV 40 6.358 15.411 0.317 1.00 0.00 +ATOM 119 H SLV 40 7.292 15.409 0.647 1.00 0.00 +ATOM 120 H1 SLV 40 5.949 16.274 0.568 1.00 0.00 +ATOM 121 O SLV 41 13.491 19.853 13.139 1.00 0.00 +ATOM 122 H SLV 41 13.725 19.047 13.666 1.00 0.00 +ATOM 123 H1 SLV 41 13.933 19.689 12.273 1.00 0.00 +ATOM 124 O SLV 42 14.001 1.683 1.610 1.00 0.00 +ATOM 125 H SLV 42 13.321 2.363 1.474 1.00 0.00 +ATOM 126 H1 SLV 42 13.630 1.139 2.323 1.00 0.00 +ATOM 127 O SLV 43 11.235 20.641 10.388 1.00 0.00 +ATOM 128 H SLV 43 11.855 20.324 11.067 1.00 0.00 +ATOM 129 H1 SLV 43 11.547 0.186 10.195 1.00 0.00 +ATOM 130 O SLV 44 15.834 9.182 16.055 1.00 0.00 +ATOM 131 H SLV 44 16.733 8.960 15.745 1.00 0.00 +ATOM 132 H1 SLV 44 15.935 9.205 17.025 1.00 0.00 +ATOM 133 O SLV 45 21.292 3.656 19.364 1.00 0.00 +ATOM 134 H SLV 45 0.520 3.597 20.147 1.00 0.00 +ATOM 135 H1 SLV 45 20.413 3.359 19.697 1.00 0.00 +ATOM 136 O SLV 46 14.463 19.838 0.510 1.00 0.00 +ATOM 137 H SLV 46 13.667 19.299 0.414 1.00 0.00 +ATOM 138 H1 SLV 46 14.381 20.322 1.363 1.00 0.00 +ATOM 139 O SLV 47 0.997 20.757 12.939 1.00 0.00 +ATOM 140 H SLV 47 1.201 20.580 11.982 1.00 0.00 +ATOM 141 H1 SLV 47 0.083 21.144 12.978 1.00 0.00 +ATOM 142 O SLV 48 16.004 9.447 6.835 1.00 0.00 +ATOM 143 H SLV 48 15.392 8.812 7.261 1.00 0.00 +ATOM 144 H1 SLV 48 15.442 10.243 6.675 1.00 0.00 +ATOM 145 O SLV 49 17.214 13.457 19.688 1.00 0.00 +ATOM 146 H SLV 49 16.273 13.593 19.841 1.00 0.00 +ATOM 147 H1 SLV 49 17.268 12.536 19.482 1.00 0.00 +ATOM 148 O SLV 50 8.357 19.272 13.931 1.00 0.00 +ATOM 149 H SLV 50 7.700 18.551 14.016 1.00 0.00 +ATOM 150 H1 SLV 50 8.565 19.342 12.980 1.00 0.00 +ATOM 151 O SLV 51 19.119 0.840 2.656 1.00 0.00 +ATOM 152 H SLV 51 18.165 0.764 2.818 1.00 0.00 +ATOM 153 H1 SLV 51 19.260 0.855 1.687 1.00 0.00 +ATOM 154 O SLV 52 17.175 19.940 8.055 1.00 0.00 +ATOM 155 H SLV 52 17.674 19.193 7.676 1.00 0.00 +ATOM 156 H1 SLV 52 16.359 19.546 8.425 1.00 0.00 +ATOM 157 O SLV 53 11.187 20.779 3.601 1.00 0.00 +ATOM 158 H SLV 53 10.851 19.912 3.240 1.00 0.00 +ATOM 159 H1 SLV 53 11.475 20.604 4.526 1.00 0.00 +ATOM 160 O SLV 54 13.423 1.848 13.035 1.00 0.00 +ATOM 161 H SLV 54 13.626 0.960 13.380 1.00 0.00 +ATOM 162 H1 SLV 54 12.919 2.302 13.732 1.00 0.00 +ATOM 163 O SLV 55 17.028 16.750 0.087 1.00 0.00 +ATOM 164 H SLV 55 16.509 16.367 0.844 1.00 0.00 +ATOM 165 H1 SLV 55 16.345 17.268 20.946 1.00 0.00 +ATOM 166 O SLV 56 4.240 9.499 8.861 1.00 0.00 +ATOM 167 H SLV 56 3.639 8.785 8.616 1.00 0.00 +ATOM 168 H1 SLV 56 5.140 9.153 8.735 1.00 0.00 +ATOM 169 O SLV 57 18.954 9.316 14.928 1.00 0.00 +ATOM 170 H SLV 57 19.757 8.844 14.640 1.00 0.00 +ATOM 171 H1 SLV 57 19.239 10.094 15.436 1.00 0.00 +ATOM 172 O SLV 58 19.225 1.091 20.216 1.00 0.00 +ATOM 173 H SLV 58 18.939 0.176 20.035 1.00 0.00 +ATOM 174 H1 SLV 58 18.705 1.641 19.600 1.00 0.00 +ATOM 175 O SLV 59 9.482 13.339 4.976 1.00 0.00 +ATOM 176 H SLV 59 10.320 13.469 4.513 1.00 0.00 +ATOM 177 H1 SLV 59 9.578 13.716 5.870 1.00 0.00 +ATOM 178 O SLV 60 4.268 20.575 18.537 1.00 0.00 +ATOM 179 H SLV 60 4.516 0.089 18.935 1.00 0.00 +ATOM 180 H1 SLV 60 4.837 19.893 18.978 1.00 0.00 +ATOM 181 O SLV 61 4.069 1.548 4.036 1.00 0.00 +ATOM 182 H SLV 61 4.925 1.175 4.298 1.00 0.00 +ATOM 183 H1 SLV 61 3.465 0.816 3.829 1.00 0.00 +ATOM 184 O SLV 62 0.596 20.378 7.798 1.00 0.00 +ATOM 185 H SLV 62 1.056 19.697 8.328 1.00 0.00 +ATOM 186 H1 SLV 62 1.301 20.826 7.288 1.00 0.00 +ATOM 187 O SLV 63 19.559 0.794 9.254 1.00 0.00 +ATOM 188 H SLV 63 20.506 0.709 9.057 1.00 0.00 +ATOM 189 H1 SLV 63 19.340 21.285 9.622 1.00 0.00 +ATOM 190 O SLV 64 0.216 10.986 13.045 1.00 0.00 +ATOM 191 H SLV 64 20.988 10.465 12.478 1.00 0.00 +ATOM 192 H1 SLV 64 1.074 10.544 12.995 1.00 0.00 +ATOM 193 O SLV 65 9.031 3.478 6.795 1.00 0.00 +ATOM 194 H SLV 65 8.194 3.101 7.115 1.00 0.00 +ATOM 195 H1 SLV 65 8.807 3.842 5.910 1.00 0.00 +ATOM 196 O SLV 66 5.515 12.748 10.284 1.00 0.00 +ATOM 197 H SLV 66 5.393 11.892 9.842 1.00 0.00 +ATOM 198 H1 SLV 66 5.602 13.437 9.608 1.00 0.00 +ATOM 199 O SLV 67 16.592 12.906 2.309 1.00 0.00 +ATOM 200 H SLV 67 16.706 12.498 1.423 1.00 0.00 +ATOM 201 H1 SLV 67 16.327 13.744 1.918 1.00 0.00 +ATOM 202 O SLV 68 1.950 4.383 14.410 1.00 0.00 +ATOM 203 H SLV 68 2.267 4.553 13.523 1.00 0.00 +ATOM 204 H1 SLV 68 2.017 5.243 14.850 1.00 0.00 +ATOM 205 O SLV 69 8.674 4.090 14.155 1.00 0.00 +ATOM 206 H SLV 69 7.848 3.569 14.172 1.00 0.00 +ATOM 207 H1 SLV 69 8.590 4.785 13.463 1.00 0.00 +ATOM 208 O SLV 70 4.810 6.443 10.134 1.00 0.00 +ATOM 209 H SLV 70 3.918 6.372 9.717 1.00 0.00 +ATOM 210 H1 SLV 70 5.469 6.080 9.491 1.00 0.00 +ATOM 211 O SLV 71 16.667 19.469 11.007 1.00 0.00 +ATOM 212 H SLV 71 16.761 20.300 10.505 1.00 0.00 +ATOM 213 H1 SLV 71 17.487 18.961 10.839 1.00 0.00 +ATOM 214 O SLV 72 0.280 9.549 3.818 1.00 0.00 +ATOM 215 H SLV 72 1.180 9.273 4.053 1.00 0.00 +ATOM 216 H1 SLV 72 21.182 8.775 3.434 1.00 0.00 +ATOM 217 O SLV 73 0.946 4.353 9.969 1.00 0.00 +ATOM 218 H SLV 73 0.126 4.853 10.127 1.00 0.00 +ATOM 219 H1 SLV 73 1.159 4.011 10.866 1.00 0.00 +ATOM 220 O SLV 74 2.512 5.932 12.108 1.00 0.00 +ATOM 221 H SLV 74 3.453 5.646 12.062 1.00 0.00 +ATOM 222 H1 SLV 74 2.048 5.348 11.453 1.00 0.00 +ATOM 223 O SLV 75 3.371 15.598 9.749 1.00 0.00 +ATOM 224 H SLV 75 3.141 16.476 10.082 1.00 0.00 +ATOM 225 H1 SLV 75 3.989 15.216 10.397 1.00 0.00 +ATOM 226 O SLV 76 18.648 10.741 10.327 1.00 0.00 +ATOM 227 H SLV 76 17.800 10.264 10.331 1.00 0.00 +ATOM 228 H1 SLV 76 18.477 11.670 10.583 1.00 0.00 +ATOM 229 O SLV 77 16.048 13.516 16.629 1.00 0.00 +ATOM 230 H SLV 77 16.845 14.085 16.812 1.00 0.00 +ATOM 231 H1 SLV 77 15.495 13.974 15.951 1.00 0.00 +ATOM 232 O SLV 78 0.244 7.674 19.767 1.00 0.00 +ATOM 233 H SLV 78 21.225 7.929 20.625 1.00 0.00 +ATOM 234 H1 SLV 78 0.113 8.432 19.185 1.00 0.00 +ATOM 235 O SLV 79 0.778 17.649 10.938 1.00 0.00 +ATOM 236 H SLV 79 0.990 17.085 11.707 1.00 0.00 +ATOM 237 H1 SLV 79 1.142 17.144 10.184 1.00 0.00 +ATOM 238 O SLV 80 1.392 0.934 2.120 1.00 0.00 +ATOM 239 H SLV 80 2.037 1.624 2.368 1.00 0.00 +ATOM 240 H1 SLV 80 1.421 0.862 1.152 1.00 0.00 +ATOM 241 O SLV 81 7.445 9.369 6.985 1.00 0.00 +ATOM 242 H SLV 81 8.033 10.141 6.999 1.00 0.00 +ATOM 243 H1 SLV 81 7.467 8.932 7.857 1.00 0.00 +ATOM 244 O SLV 82 3.238 17.751 1.990 1.00 0.00 +ATOM 245 H SLV 82 3.810 16.967 1.874 1.00 0.00 +ATOM 246 H1 SLV 82 3.643 18.445 1.439 1.00 0.00 +ATOM 247 O SLV 83 3.741 7.165 19.654 1.00 0.00 +ATOM 248 H SLV 83 3.882 7.609 18.806 1.00 0.00 +ATOM 249 H1 SLV 83 2.787 7.000 19.639 1.00 0.00 +ATOM 250 O SLV 84 17.163 2.978 12.632 1.00 0.00 +ATOM 251 H SLV 84 17.725 3.740 12.393 1.00 0.00 +ATOM 252 H1 SLV 84 17.746 2.195 12.637 1.00 0.00 +ATOM 253 O SLV 85 7.191 6.334 4.928 1.00 0.00 +ATOM 254 H SLV 85 6.380 5.824 4.739 1.00 0.00 +ATOM 255 H1 SLV 85 6.908 7.186 5.305 1.00 0.00 +ATOM 256 O SLV 86 10.714 15.661 0.330 1.00 0.00 +ATOM 257 H SLV 86 11.067 16.549 0.511 1.00 0.00 +ATOM 258 H1 SLV 86 10.932 15.471 20.753 1.00 0.00 +ATOM 259 O SLV 87 19.171 11.640 3.520 1.00 0.00 +ATOM 260 H SLV 87 19.989 11.163 3.246 1.00 0.00 +ATOM 261 H1 SLV 87 18.597 11.701 2.727 1.00 0.00 +ATOM 262 O SLV 88 16.583 4.774 8.928 1.00 0.00 +ATOM 263 H SLV 88 17.372 4.326 9.275 1.00 0.00 +ATOM 264 H1 SLV 88 15.821 4.200 9.139 1.00 0.00 +ATOM 265 O SLV 89 15.371 5.140 11.642 1.00 0.00 +ATOM 266 H SLV 89 15.772 4.236 11.619 1.00 0.00 +ATOM 267 H1 SLV 89 15.409 5.438 12.573 1.00 0.00 +ATOM 268 O SLV 90 7.848 3.854 10.777 1.00 0.00 +ATOM 269 H SLV 90 8.350 4.675 10.597 1.00 0.00 +ATOM 270 H1 SLV 90 8.162 3.170 10.156 1.00 0.00 +ATOM 271 O SLV 91 18.304 5.655 14.046 1.00 0.00 +ATOM 272 H SLV 91 17.997 6.550 13.817 1.00 0.00 +ATOM 273 H1 SLV 91 19.240 5.629 13.775 1.00 0.00 +ATOM 274 O SLV 92 11.734 1.013 16.214 1.00 0.00 +ATOM 275 H SLV 92 11.754 1.696 15.539 1.00 0.00 +ATOM 276 H1 SLV 92 10.827 0.690 16.139 1.00 0.00 +ATOM 277 O SLV 93 7.949 14.124 19.189 1.00 0.00 +ATOM 278 H SLV 93 7.228 14.090 19.844 1.00 0.00 +ATOM 279 H1 SLV 93 8.756 14.355 19.691 1.00 0.00 +ATOM 280 O SLV 94 1.740 10.023 0.259 1.00 0.00 +ATOM 281 H SLV 94 1.516 9.997 1.226 1.00 0.00 +ATOM 282 H1 SLV 94 2.198 9.188 0.381 1.00 0.00 +ATOM 283 O SLV 95 6.029 4.828 7.597 1.00 0.00 +ATOM 284 H SLV 95 5.177 4.503 7.877 1.00 0.00 +ATOM 285 H1 SLV 95 6.269 4.202 6.899 1.00 0.00 +ATOM 286 O SLV 96 20.502 1.745 16.479 1.00 0.00 +ATOM 287 H SLV 96 20.791 1.298 17.295 1.00 0.00 +ATOM 288 H1 SLV 96 20.926 2.621 16.486 1.00 0.00 +ATOM 289 O SLV 97 6.639 11.981 3.975 1.00 0.00 +ATOM 290 H SLV 97 7.460 12.471 4.205 1.00 0.00 +ATOM 291 H1 SLV 97 6.679 11.208 4.543 1.00 0.00 +ATOM 292 O SLV 98 19.189 8.020 10.507 1.00 0.00 +ATOM 293 H SLV 98 19.032 8.822 9.957 1.00 0.00 +ATOM 294 H1 SLV 98 20.052 7.664 10.173 1.00 0.00 +ATOM 295 O SLV 99 10.745 12.164 8.444 1.00 0.00 +ATOM 296 H SLV 99 11.301 12.249 7.648 1.00 0.00 +ATOM 297 H1 SLV 99 10.207 11.362 8.328 1.00 0.00 +ATOM 298 O SLV 100 16.931 12.642 6.881 1.00 0.00 +ATOM 299 H SLV 100 17.741 12.543 6.357 1.00 0.00 +ATOM 300 H1 SLV 100 16.214 12.582 6.230 1.00 0.00 +ATOM 301 C URA 101 17.629 17.484 5.009 1.00 0.00 +ATOM 302 O URA 101 17.088 17.285 6.070 1.00 0.00 +ATOM 303 N URA 101 18.564 18.493 4.759 1.00 0.00 +ATOM 304 N1 URA 101 16.833 17.207 3.906 1.00 0.00 +ATOM 305 H URA 101 18.979 19.020 5.524 1.00 0.00 +ATOM 306 H1 URA 101 18.640 18.840 3.825 1.00 0.00 +ATOM 307 H2 URA 101 15.888 16.878 3.996 1.00 0.00 +ATOM 308 H3 URA 101 17.195 17.513 3.018 1.00 0.00 +ATOM 309 C URA 102 1.163 12.971 9.446 1.00 0.00 +ATOM 310 O URA 102 0.350 12.293 8.870 1.00 0.00 +ATOM 311 N URA 102 0.808 14.297 9.592 1.00 0.00 +ATOM 312 N1 URA 102 2.455 12.784 9.029 1.00 0.00 +ATOM 313 H URA 102 1.322 14.982 9.062 1.00 0.00 +ATOM 314 H1 URA 102 21.261 14.533 9.984 1.00 0.00 +ATOM 315 H2 URA 102 2.769 11.945 8.574 1.00 0.00 +ATOM 316 H3 URA 102 3.153 13.376 9.448 1.00 0.00 +ATOM 317 C URA 103 13.710 6.928 8.756 1.00 0.00 +ATOM 318 O URA 103 13.358 7.460 7.734 1.00 0.00 +ATOM 319 N URA 103 13.414 5.543 8.935 1.00 0.00 +ATOM 320 N1 URA 103 15.015 7.261 9.286 1.00 0.00 +ATOM 321 H URA 103 12.556 5.129 8.595 1.00 0.00 +ATOM 322 H1 URA 103 14.054 5.013 9.516 1.00 0.00 +ATOM 323 H2 URA 103 15.518 7.936 8.722 1.00 0.00 +ATOM 324 H3 URA 103 15.194 7.251 10.283 1.00 0.00 +ATOM 325 C URA 104 12.997 5.495 4.621 1.00 0.00 +ATOM 326 O URA 104 12.820 4.760 3.668 1.00 0.00 +ATOM 327 N URA 104 12.037 5.678 5.606 1.00 0.00 +ATOM 328 N1 URA 104 14.241 5.959 4.747 1.00 0.00 +ATOM 329 H URA 104 11.186 5.178 5.427 1.00 0.00 +ATOM 330 H1 URA 104 12.281 6.155 6.457 1.00 0.00 +ATOM 331 H2 URA 104 14.885 5.765 3.983 1.00 0.00 +ATOM 332 H3 URA 104 14.507 6.430 5.595 1.00 0.00 +ATOM 333 C URA 105 9.737 7.211 12.828 1.00 0.00 +ATOM 334 O URA 105 9.178 6.527 11.929 1.00 0.00 +ATOM 335 N URA 105 10.260 6.702 13.966 1.00 0.00 +ATOM 336 N1 URA 105 10.277 8.462 12.566 1.00 0.00 +ATOM 337 H URA 105 9.781 5.870 14.300 1.00 0.00 +ATOM 338 H1 URA 105 10.768 7.297 14.612 1.00 0.00 +ATOM 339 H2 URA 105 10.057 8.837 11.653 1.00 0.00 +ATOM 340 H3 URA 105 10.928 8.985 13.163 1.00 0.00 +ATOM 341 C URA 106 13.373 1.550 6.073 1.00 0.00 +ATOM 342 O URA 106 13.267 1.220 7.260 1.00 0.00 +ATOM 343 N URA 106 12.299 2.072 5.403 1.00 0.00 +ATOM 344 N1 URA 106 14.456 2.375 5.897 1.00 0.00 +ATOM 345 H URA 106 11.426 1.554 5.294 1.00 0.00 +ATOM 346 H1 URA 106 12.610 2.795 4.770 1.00 0.00 +ATOM 347 H2 URA 106 15.006 2.610 6.716 1.00 0.00 +ATOM 348 H3 URA 106 14.747 2.623 4.957 1.00 0.00 +ATOM 349 C URA 107 14.087 6.485 14.567 1.00 0.00 +ATOM 350 O URA 107 14.078 7.366 13.729 1.00 0.00 +ATOM 351 N URA 107 13.555 5.257 14.248 1.00 0.00 +ATOM 352 N1 URA 107 13.874 6.894 15.834 1.00 0.00 +ATOM 353 H URA 107 13.548 5.001 13.269 1.00 0.00 +ATOM 354 H1 URA 107 13.158 4.590 14.895 1.00 0.00 +ATOM 355 H2 URA 107 14.263 7.784 16.134 1.00 0.00 +ATOM 356 H3 URA 107 13.579 6.157 16.454 1.00 0.00 +ATOM 357 C URA 108 21.329 8.325 8.314 1.00 0.00 +ATOM 358 O URA 108 0.245 7.155 8.217 1.00 0.00 +ATOM 359 N URA 108 20.418 8.931 7.436 1.00 0.00 +ATOM 360 N1 URA 108 0.854 9.086 9.104 1.00 0.00 +ATOM 361 H URA 108 19.846 8.294 6.900 1.00 0.00 +ATOM 362 H1 URA 108 20.240 9.929 7.453 1.00 0.00 +ATOM 363 H2 URA 108 1.583 8.707 9.691 1.00 0.00 +ATOM 364 H3 URA 108 0.854 10.102 9.015 1.00 0.00 +ATOM 365 C URA 109 6.331 8.102 0.777 1.00 0.00 +ATOM 366 O URA 109 6.485 7.093 0.113 1.00 0.00 +ATOM 367 N URA 109 6.029 9.232 0.037 1.00 0.00 +ATOM 368 N1 URA 109 7.293 8.280 1.718 1.00 0.00 +ATOM 369 H URA 109 5.698 9.114 20.457 1.00 0.00 +ATOM 370 H1 URA 109 6.018 10.131 0.532 1.00 0.00 +ATOM 371 H2 URA 109 7.923 7.488 1.914 1.00 0.00 +ATOM 372 H3 URA 109 7.523 9.157 2.129 1.00 0.00 +ATOM 373 N AMK 110 7.030 15.474 3.979 1.00 0.00 +ATOM 374 H AMK 110 6.437 16.114 4.527 1.00 0.00 +ATOM 375 H1 AMK 110 6.486 14.622 3.771 1.00 0.00 +ATOM 376 H2 AMK 110 7.773 15.120 4.607 1.00 0.00 +ATOM 377 N AMK 111 7.796 9.387 18.507 1.00 0.00 +ATOM 378 H AMK 111 8.744 9.099 18.276 1.00 0.00 +ATOM 379 H1 AMK 111 7.826 10.394 18.379 1.00 0.00 +ATOM 380 H2 AMK 111 7.745 9.225 19.524 1.00 0.00 +ATOM 381 N AMK 112 1.439 15.152 0.156 1.00 0.00 +ATOM 382 H AMK 112 2.407 14.840 0.153 1.00 0.00 +ATOM 383 H1 AMK 112 1.378 15.887 20.803 1.00 0.00 +ATOM 384 H2 AMK 112 1.342 15.631 1.047 1.00 0.00 +ATOM 385 N AMK 113 9.993 0.030 6.327 1.00 0.00 +ATOM 386 H AMK 113 9.505 0.319 7.187 1.00 0.00 +ATOM 387 H1 AMK 113 10.367 20.438 6.560 1.00 0.00 +ATOM 388 H2 AMK 113 10.877 0.578 6.351 1.00 0.00 +ATOM 389 N AMK 114 14.385 10.744 10.694 1.00 0.00 +ATOM 390 H AMK 114 15.132 11.109 10.112 1.00 0.00 +ATOM 391 H1 AMK 114 14.645 9.770 10.836 1.00 0.00 +ATOM 392 H2 AMK 114 13.513 10.747 10.156 1.00 0.00 +ATOM 393 N AMK 115 1.089 5.818 5.409 1.00 0.00 +ATOM 394 H AMK 115 1.504 5.254 6.137 1.00 0.00 +ATOM 395 H1 AMK 115 1.709 6.609 5.324 1.00 0.00 +ATOM 396 H2 AMK 115 0.294 6.235 5.875 1.00 0.00 +ATOM 397 N AMK 116 0.905 16.907 15.323 1.00 0.00 +ATOM 398 H AMK 116 0.223 16.433 14.746 1.00 0.00 +ATOM 399 H1 AMK 116 1.226 16.208 16.003 1.00 0.00 +ATOM 400 H2 AMK 116 0.407 17.573 15.915 1.00 0.00 +ATOM 401 N AMK 117 4.848 19.967 12.569 1.00 0.00 +ATOM 402 H AMK 117 4.813 20.667 13.325 1.00 0.00 +ATOM 403 H1 AMK 117 4.679 19.018 12.907 1.00 0.00 +ATOM 404 H2 AMK 117 5.779 19.942 12.151 1.00 0.00 +ATOM 405 N AMK 118 20.581 19.872 15.409 1.00 0.00 +ATOM 406 H AMK 118 21.209 19.468 16.089 1.00 0.00 +ATOM 407 H1 AMK 118 20.992 19.782 14.484 1.00 0.00 +ATOM 408 H2 AMK 118 20.607 20.865 15.577 1.00 0.00 +ATOM 409 N AMK 119 4.710 7.466 16.976 1.00 0.00 +ATOM 410 H AMK 119 5.572 7.265 17.481 1.00 0.00 +ATOM 411 H1 AMK 119 4.117 6.646 17.103 1.00 0.00 +ATOM 412 H2 AMK 119 4.941 7.486 15.981 1.00 0.00 +ATOM 413 N AMK 120 18.430 7.924 0.162 1.00 0.00 +ATOM 414 H AMK 120 18.835 6.980 0.282 1.00 0.00 +ATOM 415 H1 AMK 120 18.726 8.233 20.574 1.00 0.00 +ATOM 416 H2 AMK 120 18.859 8.489 0.920 1.00 0.00 +ATOM 417 N AMK 121 12.745 5.309 21.282 1.00 0.00 +ATOM 418 H AMK 121 12.498 4.469 0.438 1.00 0.00 +ATOM 419 H1 AMK 121 13.727 5.472 21.255 1.00 0.00 +ATOM 420 H2 AMK 121 12.358 6.042 0.502 1.00 0.00 +ATOM 421 N AMK 122 10.349 9.365 3.354 1.00 0.00 +ATOM 422 H AMK 122 10.499 10.361 3.190 1.00 0.00 +ATOM 423 H1 AMK 122 9.892 9.370 4.262 1.00 0.00 +ATOM 424 H2 AMK 122 11.266 8.939 3.491 1.00 0.00 +ATOM 425 N AMK 123 17.489 3.998 5.417 1.00 0.00 +ATOM 426 H AMK 123 16.707 4.454 5.908 1.00 0.00 +ATOM 427 H1 AMK 123 17.672 3.136 5.950 1.00 0.00 +ATOM 428 H2 AMK 123 18.288 4.611 5.593 1.00 0.00 +ATOM 429 N AMK 124 15.047 8.201 19.265 1.00 0.00 +ATOM 430 H AMK 124 14.192 8.708 18.965 1.00 0.00 +ATOM 431 H1 AMK 124 15.705 8.196 18.456 1.00 0.00 +ATOM 432 H2 AMK 124 14.742 7.200 19.290 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 1.25000 step= 2500 +REMARK THIS IS A SIMULATION BOX +CRYST1 21.353 21.353 21.353 90.00 90.00 90.00 P 1 1 +MODEL 6 +ATOM 1 O SLV 1 2.088 13.372 16.512 1.00 0.00 +ATOM 2 H SLV 1 1.564 13.593 15.725 1.00 0.00 +ATOM 3 H1 SLV 1 3.003 13.635 16.365 1.00 0.00 +ATOM 4 O SLV 2 18.854 4.038 2.658 1.00 0.00 +ATOM 5 H SLV 2 19.357 3.221 2.460 1.00 0.00 +ATOM 6 H1 SLV 2 18.694 4.001 3.616 1.00 0.00 +ATOM 7 O SLV 3 15.243 15.649 8.437 1.00 0.00 +ATOM 8 H SLV 3 14.809 15.471 9.279 1.00 0.00 +ATOM 9 H1 SLV 3 14.694 16.174 7.859 1.00 0.00 +ATOM 10 O SLV 4 7.104 6.310 13.633 1.00 0.00 +ATOM 11 H SLV 4 6.916 7.268 13.693 1.00 0.00 +ATOM 12 H1 SLV 4 7.499 6.198 12.745 1.00 0.00 +ATOM 13 O SLV 5 9.660 4.643 2.318 1.00 0.00 +ATOM 14 H SLV 5 10.636 4.702 2.354 1.00 0.00 +ATOM 15 H1 SLV 5 9.306 4.104 3.050 1.00 0.00 +ATOM 16 O SLV 6 17.744 0.920 6.723 1.00 0.00 +ATOM 17 H SLV 6 17.379 0.755 7.605 1.00 0.00 +ATOM 18 H1 SLV 6 18.508 1.501 6.819 1.00 0.00 +ATOM 19 O SLV 7 11.554 18.021 14.305 1.00 0.00 +ATOM 20 H SLV 7 12.509 17.974 14.112 1.00 0.00 +ATOM 21 H1 SLV 7 11.124 18.611 13.649 1.00 0.00 +ATOM 22 O SLV 8 4.227 16.415 13.467 1.00 0.00 +ATOM 23 H SLV 8 4.009 16.955 14.255 1.00 0.00 +ATOM 24 H1 SLV 8 3.656 15.619 13.453 1.00 0.00 +ATOM 25 O SLV 9 9.970 17.103 6.544 1.00 0.00 +ATOM 26 H SLV 9 10.135 17.260 7.490 1.00 0.00 +ATOM 27 H1 SLV 9 10.195 17.940 6.088 1.00 0.00 +ATOM 28 O SLV 10 19.969 11.221 0.144 1.00 0.00 +ATOM 29 H SLV 10 20.300 10.335 21.253 1.00 0.00 +ATOM 30 H1 SLV 10 19.964 11.736 20.667 1.00 0.00 +ATOM 31 O SLV 11 15.303 20.452 5.195 1.00 0.00 +ATOM 32 H SLV 11 16.160 20.850 4.932 1.00 0.00 +ATOM 33 H1 SLV 11 15.093 20.826 6.075 1.00 0.00 +ATOM 34 O SLV 12 12.570 17.649 20.216 1.00 0.00 +ATOM 35 H SLV 12 12.792 16.842 20.716 1.00 0.00 +ATOM 36 H1 SLV 12 12.869 17.541 19.293 1.00 0.00 +ATOM 37 O SLV 13 3.490 12.483 19.409 1.00 0.00 +ATOM 38 H SLV 13 3.083 12.798 18.569 1.00 0.00 +ATOM 39 H1 SLV 13 3.156 11.571 19.535 1.00 0.00 +ATOM 40 O SLV 14 19.638 4.504 10.309 1.00 0.00 +ATOM 41 H SLV 14 19.668 4.774 11.244 1.00 0.00 +ATOM 42 H1 SLV 14 20.494 4.803 9.976 1.00 0.00 +ATOM 43 O SLV 15 16.384 7.072 1.655 1.00 0.00 +ATOM 44 H SLV 15 16.896 6.667 0.937 1.00 0.00 +ATOM 45 H1 SLV 15 16.965 7.280 2.403 1.00 0.00 +ATOM 46 O SLV 16 18.703 15.824 8.220 1.00 0.00 +ATOM 47 H SLV 16 18.346 16.506 7.614 1.00 0.00 +ATOM 48 H1 SLV 16 18.661 16.272 9.080 1.00 0.00 +ATOM 49 O SLV 17 8.503 5.155 19.633 1.00 0.00 +ATOM 50 H SLV 17 7.940 5.943 19.466 1.00 0.00 +ATOM 51 H1 SLV 17 8.002 4.608 20.286 1.00 0.00 +ATOM 52 O SLV 18 15.781 18.204 17.354 1.00 0.00 +ATOM 53 H SLV 18 16.284 17.991 18.163 1.00 0.00 +ATOM 54 H1 SLV 18 15.021 18.726 17.683 1.00 0.00 +ATOM 55 O SLV 19 20.756 0.495 13.128 1.00 0.00 +ATOM 56 H SLV 19 0.160 21.205 13.138 1.00 0.00 +ATOM 57 H1 SLV 19 21.109 1.373 13.390 1.00 0.00 +ATOM 58 O SLV 20 16.545 19.397 14.962 1.00 0.00 +ATOM 59 H SLV 20 17.243 18.735 14.861 1.00 0.00 +ATOM 60 H1 SLV 20 16.473 19.489 15.923 1.00 0.00 +ATOM 61 O SLV 21 4.541 2.955 9.624 1.00 0.00 +ATOM 62 H SLV 21 4.708 2.180 9.075 1.00 0.00 +ATOM 63 H1 SLV 21 3.768 3.441 9.252 1.00 0.00 +ATOM 64 O SLV 22 17.779 20.017 18.709 1.00 0.00 +ATOM 65 H SLV 22 18.676 19.633 18.763 1.00 0.00 +ATOM 66 H1 SLV 22 17.774 20.590 17.919 1.00 0.00 +ATOM 67 O SLV 23 16.084 14.432 11.302 1.00 0.00 +ATOM 68 H SLV 23 16.500 15.125 10.784 1.00 0.00 +ATOM 69 H1 SLV 23 16.568 13.617 11.398 1.00 0.00 +ATOM 70 O SLV 24 4.235 7.824 6.413 1.00 0.00 +ATOM 71 H SLV 24 4.925 7.390 6.955 1.00 0.00 +ATOM 72 H1 SLV 24 3.473 7.856 7.009 1.00 0.00 +ATOM 73 O SLV 25 15.302 3.834 16.394 1.00 0.00 +ATOM 74 H SLV 25 16.132 4.042 16.888 1.00 0.00 +ATOM 75 H1 SLV 25 15.449 4.103 15.468 1.00 0.00 +ATOM 76 O SLV 26 11.686 4.898 16.988 1.00 0.00 +ATOM 77 H SLV 26 12.015 3.971 17.119 1.00 0.00 +ATOM 78 H1 SLV 26 11.024 4.913 17.724 1.00 0.00 +ATOM 79 O SLV 27 5.967 19.168 5.005 1.00 0.00 +ATOM 80 H SLV 27 6.057 19.517 5.919 1.00 0.00 +ATOM 81 H1 SLV 27 5.701 18.238 5.080 1.00 0.00 +ATOM 82 O SLV 28 9.177 19.164 20.675 1.00 0.00 +ATOM 83 H SLV 28 8.867 19.605 0.119 1.00 0.00 +ATOM 84 H1 SLV 28 9.867 18.569 21.001 1.00 0.00 +ATOM 85 O SLV 29 3.331 10.373 3.960 1.00 0.00 +ATOM 86 H SLV 29 3.624 9.818 4.703 1.00 0.00 +ATOM 87 H1 SLV 29 2.827 11.078 4.422 1.00 0.00 +ATOM 88 O SLV 30 11.466 3.749 10.349 1.00 0.00 +ATOM 89 H SLV 30 10.865 4.057 11.056 1.00 0.00 +ATOM 90 H1 SLV 30 11.148 2.802 10.294 1.00 0.00 +ATOM 91 O SLV 31 13.251 19.837 7.622 1.00 0.00 +ATOM 92 H SLV 31 12.612 19.521 8.283 1.00 0.00 +ATOM 93 H1 SLV 31 12.854 20.649 7.266 1.00 0.00 +ATOM 94 O SLV 32 7.885 8.286 10.059 1.00 0.00 +ATOM 95 H SLV 32 8.771 7.912 10.192 1.00 0.00 +ATOM 96 H1 SLV 32 7.678 8.708 10.901 1.00 0.00 +ATOM 97 O SLV 33 19.868 9.174 19.335 1.00 0.00 +ATOM 98 H SLV 33 20.672 8.902 18.858 1.00 0.00 +ATOM 99 H1 SLV 33 20.005 8.954 20.276 1.00 0.00 +ATOM 100 O SLV 34 4.032 13.183 3.592 1.00 0.00 +ATOM 101 H SLV 34 3.963 12.308 3.153 1.00 0.00 +ATOM 102 H1 SLV 34 4.980 13.406 3.458 1.00 0.00 +ATOM 103 O SLV 35 16.207 8.730 11.506 1.00 0.00 +ATOM 104 H SLV 35 15.312 8.541 11.854 1.00 0.00 +ATOM 105 H1 SLV 35 16.556 7.843 11.283 1.00 0.00 +ATOM 106 O SLV 36 14.908 16.198 14.465 1.00 0.00 +ATOM 107 H SLV 36 15.645 16.034 13.872 1.00 0.00 +ATOM 108 H1 SLV 36 15.365 16.192 15.333 1.00 0.00 +ATOM 109 O SLV 37 12.668 13.051 18.909 1.00 0.00 +ATOM 110 H SLV 37 13.111 13.701 19.486 1.00 0.00 +ATOM 111 H1 SLV 37 13.053 13.098 18.010 1.00 0.00 +ATOM 112 O SLV 38 13.995 15.608 0.848 1.00 0.00 +ATOM 113 H SLV 38 14.829 15.801 1.297 1.00 0.00 +ATOM 114 H1 SLV 38 13.348 16.107 1.356 1.00 0.00 +ATOM 115 O SLV 39 5.579 9.647 14.860 1.00 0.00 +ATOM 116 H SLV 39 5.023 8.903 15.139 1.00 0.00 +ATOM 117 H1 SLV 39 5.465 10.401 15.463 1.00 0.00 +ATOM 118 O SLV 40 6.470 16.076 0.014 1.00 0.00 +ATOM 119 H SLV 40 6.936 15.384 20.877 1.00 0.00 +ATOM 120 H1 SLV 40 5.936 15.729 0.735 1.00 0.00 +ATOM 121 O SLV 41 13.526 20.823 11.936 1.00 0.00 +ATOM 122 H SLV 41 14.284 20.323 11.544 1.00 0.00 +ATOM 123 H1 SLV 41 13.784 0.397 12.063 1.00 0.00 +ATOM 124 O SLV 42 14.965 2.106 20.863 1.00 0.00 +ATOM 125 H SLV 42 14.103 1.663 20.766 1.00 0.00 +ATOM 126 H1 SLV 42 15.582 1.478 20.436 1.00 0.00 +ATOM 127 O SLV 43 11.335 0.940 10.190 1.00 0.00 +ATOM 128 H SLV 43 11.878 0.148 10.357 1.00 0.00 +ATOM 129 H1 SLV 43 11.993 1.536 9.794 1.00 0.00 +ATOM 130 O SLV 44 14.892 10.549 13.844 1.00 0.00 +ATOM 131 H SLV 44 14.589 9.712 13.454 1.00 0.00 +ATOM 132 H1 SLV 44 15.474 10.968 13.177 1.00 0.00 +ATOM 133 O SLV 45 0.591 3.941 19.896 1.00 0.00 +ATOM 134 H SLV 45 0.022 3.361 20.427 1.00 0.00 +ATOM 135 H1 SLV 45 1.453 3.862 20.349 1.00 0.00 +ATOM 136 O SLV 46 14.048 19.295 1.288 1.00 0.00 +ATOM 137 H SLV 46 13.742 20.072 0.808 1.00 0.00 +ATOM 138 H1 SLV 46 13.537 19.265 2.124 1.00 0.00 +ATOM 139 O SLV 47 1.938 20.608 13.587 1.00 0.00 +ATOM 140 H SLV 47 2.854 20.525 13.290 1.00 0.00 +ATOM 141 H1 SLV 47 1.819 19.798 14.100 1.00 0.00 +ATOM 142 O SLV 48 14.188 10.768 6.451 1.00 0.00 +ATOM 143 H SLV 48 14.140 10.017 5.849 1.00 0.00 +ATOM 144 H1 SLV 48 15.119 10.778 6.736 1.00 0.00 +ATOM 145 O SLV 49 17.423 12.883 18.984 1.00 0.00 +ATOM 146 H SLV 49 16.621 12.305 19.036 1.00 0.00 +ATOM 147 H1 SLV 49 17.372 13.317 18.110 1.00 0.00 +ATOM 148 O SLV 50 8.245 19.234 15.993 1.00 0.00 +ATOM 149 H SLV 50 8.084 18.273 16.018 1.00 0.00 +ATOM 150 H1 SLV 50 9.208 19.322 15.840 1.00 0.00 +ATOM 151 O SLV 51 19.770 0.498 3.866 1.00 0.00 +ATOM 152 H SLV 51 20.356 0.076 4.519 1.00 0.00 +ATOM 153 H1 SLV 51 19.869 0.026 3.018 1.00 0.00 +ATOM 154 O SLV 52 17.103 19.542 8.646 1.00 0.00 +ATOM 155 H SLV 52 17.016 18.656 8.250 1.00 0.00 +ATOM 156 H1 SLV 52 17.303 20.115 7.886 1.00 0.00 +ATOM 157 O SLV 53 10.926 21.111 3.360 1.00 0.00 +ATOM 158 H SLV 53 10.971 20.172 3.622 1.00 0.00 +ATOM 159 H1 SLV 53 11.099 21.244 2.416 1.00 0.00 +ATOM 160 O SLV 54 12.763 2.548 12.906 1.00 0.00 +ATOM 161 H SLV 54 11.996 2.075 13.263 1.00 0.00 +ATOM 162 H1 SLV 54 12.416 3.415 12.657 1.00 0.00 +ATOM 163 O SLV 55 17.282 16.229 20.981 1.00 0.00 +ATOM 164 H SLV 55 17.906 16.896 20.651 1.00 0.00 +ATOM 165 H1 SLV 55 16.568 16.715 0.050 1.00 0.00 +ATOM 166 O SLV 56 3.623 8.496 9.855 1.00 0.00 +ATOM 167 H SLV 56 3.550 7.663 10.353 1.00 0.00 +ATOM 168 H1 SLV 56 4.292 9.021 10.336 1.00 0.00 +ATOM 169 O SLV 57 18.177 10.546 13.141 1.00 0.00 +ATOM 170 H SLV 57 17.813 10.490 12.235 1.00 0.00 +ATOM 171 H1 SLV 57 18.223 9.615 13.420 1.00 0.00 +ATOM 172 O SLV 58 20.163 0.786 20.647 1.00 0.00 +ATOM 173 H SLV 58 19.839 1.444 19.999 1.00 0.00 +ATOM 174 H1 SLV 58 20.291 21.291 20.187 1.00 0.00 +ATOM 175 O SLV 59 9.992 12.398 6.140 1.00 0.00 +ATOM 176 H SLV 59 10.680 12.220 6.803 1.00 0.00 +ATOM 177 H1 SLV 59 9.878 11.555 5.659 1.00 0.00 +ATOM 178 O SLV 60 4.945 19.514 17.971 1.00 0.00 +ATOM 179 H SLV 60 5.165 18.665 18.394 1.00 0.00 +ATOM 180 H1 SLV 60 4.032 19.695 18.226 1.00 0.00 +ATOM 181 O SLV 61 3.446 2.935 5.048 1.00 0.00 +ATOM 182 H SLV 61 3.911 3.508 5.689 1.00 0.00 +ATOM 183 H1 SLV 61 2.767 3.506 4.626 1.00 0.00 +ATOM 184 O SLV 62 0.349 20.002 8.278 1.00 0.00 +ATOM 185 H SLV 62 0.138 20.922 8.503 1.00 0.00 +ATOM 186 H1 SLV 62 20.925 19.512 8.593 1.00 0.00 +ATOM 187 O SLV 63 19.512 21.261 10.130 1.00 0.00 +ATOM 188 H SLV 63 19.223 20.324 10.175 1.00 0.00 +ATOM 189 H1 SLV 63 19.414 0.235 11.044 1.00 0.00 +ATOM 190 O SLV 64 0.054 9.628 12.837 1.00 0.00 +ATOM 191 H SLV 64 21.072 9.849 11.948 1.00 0.00 +ATOM 192 H1 SLV 64 0.024 10.457 13.352 1.00 0.00 +ATOM 193 O SLV 65 10.658 3.434 7.367 1.00 0.00 +ATOM 194 H SLV 65 10.439 4.041 8.110 1.00 0.00 +ATOM 195 H1 SLV 65 11.343 2.827 7.740 1.00 0.00 +ATOM 196 O SLV 66 5.258 13.860 9.259 1.00 0.00 +ATOM 197 H SLV 66 5.921 13.529 8.618 1.00 0.00 +ATOM 198 H1 SLV 66 5.714 14.135 10.084 1.00 0.00 +ATOM 199 O SLV 67 15.152 12.286 1.734 1.00 0.00 +ATOM 200 H SLV 67 15.279 11.747 0.907 1.00 0.00 +ATOM 201 H1 SLV 67 15.703 13.070 1.451 1.00 0.00 +ATOM 202 O SLV 68 1.432 2.658 16.261 1.00 0.00 +ATOM 203 H SLV 68 2.186 2.352 16.801 1.00 0.00 +ATOM 204 H1 SLV 68 1.747 3.433 15.740 1.00 0.00 +ATOM 205 O SLV 69 9.305 3.277 14.521 1.00 0.00 +ATOM 206 H SLV 69 8.671 3.999 14.649 1.00 0.00 +ATOM 207 H1 SLV 69 9.499 2.812 15.366 1.00 0.00 +ATOM 208 O SLV 70 5.010 5.650 10.747 1.00 0.00 +ATOM 209 H SLV 70 4.386 4.951 10.472 1.00 0.00 +ATOM 210 H1 SLV 70 5.921 5.288 10.679 1.00 0.00 +ATOM 211 O SLV 71 16.340 20.624 11.039 1.00 0.00 +ATOM 212 H SLV 71 16.594 19.718 11.249 1.00 0.00 +ATOM 213 H1 SLV 71 16.793 20.897 10.218 1.00 0.00 +ATOM 214 O SLV 72 0.213 9.197 2.398 1.00 0.00 +ATOM 215 H SLV 72 1.165 9.388 2.409 1.00 0.00 +ATOM 216 H1 SLV 72 21.166 9.965 2.847 1.00 0.00 +ATOM 217 O SLV 73 1.348 3.021 10.018 1.00 0.00 +ATOM 218 H SLV 73 0.380 3.044 9.990 1.00 0.00 +ATOM 219 H1 SLV 73 1.603 3.146 9.072 1.00 0.00 +ATOM 220 O SLV 74 2.814 5.211 12.763 1.00 0.00 +ATOM 221 H SLV 74 2.479 5.467 11.896 1.00 0.00 +ATOM 222 H1 SLV 74 3.185 6.055 13.064 1.00 0.00 +ATOM 223 O SLV 75 4.856 17.741 10.597 1.00 0.00 +ATOM 224 H SLV 75 5.425 16.954 10.533 1.00 0.00 +ATOM 225 H1 SLV 75 4.939 18.079 11.514 1.00 0.00 +ATOM 226 O SLV 76 19.927 10.853 10.193 1.00 0.00 +ATOM 227 H SLV 76 19.044 11.180 9.945 1.00 0.00 +ATOM 228 H1 SLV 76 19.831 9.921 10.485 1.00 0.00 +ATOM 229 O SLV 77 14.736 14.298 16.687 1.00 0.00 +ATOM 230 H SLV 77 13.953 14.877 16.696 1.00 0.00 +ATOM 231 H1 SLV 77 15.020 14.173 15.773 1.00 0.00 +ATOM 232 O SLV 78 20.479 5.775 18.096 1.00 0.00 +ATOM 233 H SLV 78 20.945 5.653 17.247 1.00 0.00 +ATOM 234 H1 SLV 78 20.396 4.887 18.494 1.00 0.00 +ATOM 235 O SLV 79 0.771 17.037 11.404 1.00 0.00 +ATOM 236 H SLV 79 0.826 16.721 10.476 1.00 0.00 +ATOM 237 H1 SLV 79 1.713 17.252 11.607 1.00 0.00 +ATOM 238 O SLV 80 1.188 2.061 0.988 1.00 0.00 +ATOM 239 H SLV 80 1.298 2.984 1.307 1.00 0.00 +ATOM 240 H1 SLV 80 1.237 1.488 1.773 1.00 0.00 +ATOM 241 O SLV 81 7.042 9.424 6.775 1.00 0.00 +ATOM 242 H SLV 81 6.658 9.172 7.648 1.00 0.00 +ATOM 243 H1 SLV 81 6.797 10.358 6.590 1.00 0.00 +ATOM 244 O SLV 82 4.020 16.758 1.931 1.00 0.00 +ATOM 245 H SLV 82 4.865 16.291 1.842 1.00 0.00 +ATOM 246 H1 SLV 82 3.566 16.727 1.068 1.00 0.00 +ATOM 247 O SLV 83 2.759 7.234 19.264 1.00 0.00 +ATOM 248 H SLV 83 2.708 7.970 19.924 1.00 0.00 +ATOM 249 H1 SLV 83 3.731 7.207 19.095 1.00 0.00 +ATOM 250 O SLV 84 17.232 3.020 12.932 1.00 0.00 +ATOM 251 H SLV 84 17.248 2.942 11.962 1.00 0.00 +ATOM 252 H1 SLV 84 17.615 2.204 13.296 1.00 0.00 +ATOM 253 O SLV 85 8.068 4.735 4.848 1.00 0.00 +ATOM 254 H SLV 85 7.939 5.487 5.458 1.00 0.00 +ATOM 255 H1 SLV 85 8.436 4.054 5.433 1.00 0.00 +ATOM 256 O SLV 86 10.495 16.577 1.958 1.00 0.00 +ATOM 257 H SLV 86 10.028 17.427 1.822 1.00 0.00 +ATOM 258 H1 SLV 86 10.399 16.066 1.133 1.00 0.00 +ATOM 259 O SLV 87 19.261 11.814 3.335 1.00 0.00 +ATOM 260 H SLV 87 19.203 11.408 2.452 1.00 0.00 +ATOM 261 H1 SLV 87 18.331 11.868 3.616 1.00 0.00 +ATOM 262 O SLV 88 16.890 4.037 9.372 1.00 0.00 +ATOM 263 H SLV 88 17.846 3.867 9.444 1.00 0.00 +ATOM 264 H1 SLV 88 16.709 4.369 8.467 1.00 0.00 +ATOM 265 O SLV 89 15.596 5.351 11.707 1.00 0.00 +ATOM 266 H SLV 89 16.258 4.698 11.419 1.00 0.00 +ATOM 267 H1 SLV 89 15.078 5.049 12.457 1.00 0.00 +ATOM 268 O SLV 90 7.812 4.524 10.660 1.00 0.00 +ATOM 269 H SLV 90 8.612 4.722 11.179 1.00 0.00 +ATOM 270 H1 SLV 90 7.583 3.586 10.766 1.00 0.00 +ATOM 271 O SLV 91 17.687 6.721 14.194 1.00 0.00 +ATOM 272 H SLV 91 18.366 7.220 14.668 1.00 0.00 +ATOM 273 H1 SLV 91 17.055 6.460 14.879 1.00 0.00 +ATOM 274 O SLV 92 10.679 1.974 16.815 1.00 0.00 +ATOM 275 H SLV 92 9.919 1.895 17.428 1.00 0.00 +ATOM 276 H1 SLV 92 11.295 1.242 17.066 1.00 0.00 +ATOM 277 O SLV 93 9.026 13.679 19.570 1.00 0.00 +ATOM 278 H SLV 93 9.591 12.918 19.723 1.00 0.00 +ATOM 279 H1 SLV 93 9.293 14.306 20.251 1.00 0.00 +ATOM 280 O SLV 94 2.009 9.768 0.127 1.00 0.00 +ATOM 281 H SLV 94 1.740 10.728 0.180 1.00 0.00 +ATOM 282 H1 SLV 94 1.119 9.508 0.394 1.00 0.00 +ATOM 283 O SLV 95 6.413 5.819 7.283 1.00 0.00 +ATOM 284 H SLV 95 7.055 5.126 7.537 1.00 0.00 +ATOM 285 H1 SLV 95 6.032 6.147 8.136 1.00 0.00 +ATOM 286 O SLV 96 19.998 1.637 17.097 1.00 0.00 +ATOM 287 H SLV 96 20.908 1.786 17.432 1.00 0.00 +ATOM 288 H1 SLV 96 20.116 1.502 16.138 1.00 0.00 +ATOM 289 O SLV 97 7.258 12.365 4.679 1.00 0.00 +ATOM 290 H SLV 97 7.879 12.679 5.382 1.00 0.00 +ATOM 291 H1 SLV 97 7.269 13.100 4.057 1.00 0.00 +ATOM 292 O SLV 98 19.372 7.969 11.560 1.00 0.00 +ATOM 293 H SLV 98 18.842 7.159 11.637 1.00 0.00 +ATOM 294 H1 SLV 98 20.126 7.775 12.161 1.00 0.00 +ATOM 295 O SLV 99 11.712 11.872 8.293 1.00 0.00 +ATOM 296 H SLV 99 12.182 11.477 7.546 1.00 0.00 +ATOM 297 H1 SLV 99 12.281 12.622 8.528 1.00 0.00 +ATOM 298 O SLV 100 17.160 12.845 7.879 1.00 0.00 +ATOM 299 H SLV 100 16.973 13.606 8.393 1.00 0.00 +ATOM 300 H1 SLV 100 18.089 12.942 7.689 1.00 0.00 +ATOM 301 C URA 101 18.022 18.114 5.605 1.00 0.00 +ATOM 302 O URA 101 17.449 17.625 6.586 1.00 0.00 +ATOM 303 N URA 101 18.403 19.456 5.546 1.00 0.00 +ATOM 304 N1 URA 101 17.714 17.543 4.406 1.00 0.00 +ATOM 305 H URA 101 18.162 20.056 6.316 1.00 0.00 +ATOM 306 H1 URA 101 18.739 19.884 4.682 1.00 0.00 +ATOM 307 H2 URA 101 17.248 16.640 4.466 1.00 0.00 +ATOM 308 H3 URA 101 18.110 17.847 3.532 1.00 0.00 +ATOM 309 C URA 102 0.754 13.356 8.934 1.00 0.00 +ATOM 310 O URA 102 0.900 12.203 8.593 1.00 0.00 +ATOM 311 N URA 102 20.847 13.833 9.196 1.00 0.00 +ATOM 312 N1 URA 102 1.685 14.330 8.642 1.00 0.00 +ATOM 313 H URA 102 20.670 14.815 9.378 1.00 0.00 +ATOM 314 H1 URA 102 20.094 13.208 8.945 1.00 0.00 +ATOM 315 H2 URA 102 2.310 14.087 7.872 1.00 0.00 +ATOM 316 H3 URA 102 2.016 14.890 9.412 1.00 0.00 +ATOM 317 C URA 103 14.242 6.724 8.267 1.00 0.00 +ATOM 318 O URA 103 14.148 6.999 7.079 1.00 0.00 +ATOM 319 N URA 103 13.889 5.466 8.577 1.00 0.00 +ATOM 320 N1 URA 103 13.822 7.621 9.128 1.00 0.00 +ATOM 321 H URA 103 13.318 4.995 7.886 1.00 0.00 +ATOM 322 H1 URA 103 13.885 5.152 9.538 1.00 0.00 +ATOM 323 H2 URA 103 13.857 8.605 8.899 1.00 0.00 +ATOM 324 H3 URA 103 13.500 7.306 10.029 1.00 0.00 +ATOM 325 C URA 104 12.497 5.573 3.734 1.00 0.00 +ATOM 326 O URA 104 12.473 4.377 3.464 1.00 0.00 +ATOM 327 N URA 104 11.589 6.028 4.659 1.00 0.00 +ATOM 328 N1 URA 104 13.680 6.228 3.946 1.00 0.00 +ATOM 329 H URA 104 10.723 5.549 4.905 1.00 0.00 +ATOM 330 H1 URA 104 11.812 6.812 5.283 1.00 0.00 +ATOM 331 H2 URA 104 14.552 5.919 3.531 1.00 0.00 +ATOM 332 H3 URA 104 13.619 7.008 4.566 1.00 0.00 +ATOM 333 C URA 105 10.285 7.134 12.225 1.00 0.00 +ATOM 334 O URA 105 9.909 6.097 11.737 1.00 0.00 +ATOM 335 N URA 105 10.123 7.118 13.640 1.00 0.00 +ATOM 336 N1 URA 105 11.501 7.615 11.720 1.00 0.00 +ATOM 337 H URA 105 9.651 6.395 14.166 1.00 0.00 +ATOM 338 H1 URA 105 10.324 7.995 14.094 1.00 0.00 +ATOM 339 H2 URA 105 11.655 7.352 10.755 1.00 0.00 +ATOM 340 H3 URA 105 12.272 7.819 12.352 1.00 0.00 +ATOM 341 C URA 106 13.503 2.016 6.340 1.00 0.00 +ATOM 342 O URA 106 12.840 1.746 7.304 1.00 0.00 +ATOM 343 N URA 106 13.077 1.672 5.058 1.00 0.00 +ATOM 344 N1 URA 106 14.098 3.235 6.392 1.00 0.00 +ATOM 345 H URA 106 12.537 0.836 5.017 1.00 0.00 +ATOM 346 H1 URA 106 12.770 2.376 4.374 1.00 0.00 +ATOM 347 H2 URA 106 14.210 3.621 7.315 1.00 0.00 +ATOM 348 H3 URA 106 14.144 3.847 5.591 1.00 0.00 +ATOM 349 C URA 107 13.527 6.462 14.298 1.00 0.00 +ATOM 350 O URA 107 13.781 7.336 13.484 1.00 0.00 +ATOM 351 N URA 107 12.629 5.362 14.144 1.00 0.00 +ATOM 352 N1 URA 107 14.025 6.629 15.555 1.00 0.00 +ATOM 353 H URA 107 11.958 5.392 13.374 1.00 0.00 +ATOM 354 H1 URA 107 12.447 4.819 14.980 1.00 0.00 +ATOM 355 H2 URA 107 14.633 7.402 15.750 1.00 0.00 +ATOM 356 H3 URA 107 13.888 5.896 16.250 1.00 0.00 +ATOM 357 C URA 108 0.073 8.229 7.928 1.00 0.00 +ATOM 358 O URA 108 0.359 7.037 8.058 1.00 0.00 +ATOM 359 N URA 108 20.204 8.717 7.517 1.00 0.00 +ATOM 360 N1 URA 108 0.956 9.260 8.257 1.00 0.00 +ATOM 361 H URA 108 19.457 8.048 7.418 1.00 0.00 +ATOM 362 H1 URA 108 20.029 9.685 7.256 1.00 0.00 +ATOM 363 H2 URA 108 1.616 8.987 8.983 1.00 0.00 +ATOM 364 H3 URA 108 0.520 10.182 8.277 1.00 0.00 +ATOM 365 C URA 109 5.662 7.780 0.285 1.00 0.00 +ATOM 366 O URA 109 5.362 7.147 20.631 1.00 0.00 +ATOM 367 N URA 109 4.669 7.898 1.273 1.00 0.00 +ATOM 368 N1 URA 109 6.959 7.962 0.817 1.00 0.00 +ATOM 369 H URA 109 3.726 7.547 1.091 1.00 0.00 +ATOM 370 H1 URA 109 4.930 8.072 2.229 1.00 0.00 +ATOM 371 H2 URA 109 7.706 7.897 0.152 1.00 0.00 +ATOM 372 H3 URA 109 6.990 8.323 1.775 1.00 0.00 +ATOM 373 N AMK 110 7.518 16.001 4.669 1.00 0.00 +ATOM 374 H AMK 110 7.981 16.821 4.271 1.00 0.00 +ATOM 375 H1 AMK 110 7.930 15.218 4.149 1.00 0.00 +ATOM 376 H2 AMK 110 6.538 16.115 4.351 1.00 0.00 +ATOM 377 N AMK 111 9.471 9.055 20.168 1.00 0.00 +ATOM 378 H AMK 111 8.756 9.288 20.860 1.00 0.00 +ATOM 379 H1 AMK 111 9.355 8.087 19.862 1.00 0.00 +ATOM 380 H2 AMK 111 10.376 9.084 20.664 1.00 0.00 +ATOM 381 N AMK 112 1.229 15.100 1.043 1.00 0.00 +ATOM 382 H AMK 112 0.661 15.892 1.370 1.00 0.00 +ATOM 383 H1 AMK 112 0.897 14.844 0.101 1.00 0.00 +ATOM 384 H2 AMK 112 1.049 14.289 1.644 1.00 0.00 +ATOM 385 N AMK 113 10.203 20.330 8.090 1.00 0.00 +ATOM 386 H AMK 113 10.998 20.432 7.470 1.00 0.00 +ATOM 387 H1 AMK 113 9.537 21.083 7.836 1.00 0.00 +ATOM 388 H2 AMK 113 10.568 20.568 9.005 1.00 0.00 +ATOM 389 N AMK 114 14.112 10.748 9.617 1.00 0.00 +ATOM 390 H AMK 114 13.797 10.620 8.648 1.00 0.00 +ATOM 391 H1 AMK 114 13.293 11.000 10.182 1.00 0.00 +ATOM 392 H2 AMK 114 14.767 11.538 9.652 1.00 0.00 +ATOM 393 N AMK 115 0.645 6.455 4.008 1.00 0.00 +ATOM 394 H AMK 115 0.093 5.989 4.715 1.00 0.00 +ATOM 395 H1 AMK 115 1.598 6.130 4.084 1.00 0.00 +ATOM 396 H2 AMK 115 0.625 7.449 4.187 1.00 0.00 +ATOM 397 N AMK 116 1.717 16.264 16.310 1.00 0.00 +ATOM 398 H AMK 116 1.289 15.359 16.463 1.00 0.00 +ATOM 399 H1 AMK 116 2.400 16.436 17.048 1.00 0.00 +ATOM 400 H2 AMK 116 0.973 16.930 16.525 1.00 0.00 +ATOM 401 N AMK 117 6.668 20.023 12.825 1.00 0.00 +ATOM 402 H AMK 117 6.864 21.003 13.029 1.00 0.00 +ATOM 403 H1 AMK 117 5.715 19.984 13.189 1.00 0.00 +ATOM 404 H2 AMK 117 7.230 19.574 13.549 1.00 0.00 +ATOM 405 N AMK 118 20.755 19.504 16.541 1.00 0.00 +ATOM 406 H AMK 118 0.382 19.718 16.481 1.00 0.00 +ATOM 407 H1 AMK 118 20.522 19.169 15.614 1.00 0.00 +ATOM 408 H2 AMK 118 20.243 20.366 16.699 1.00 0.00 +ATOM 409 N AMK 119 3.954 6.891 14.787 1.00 0.00 +ATOM 410 H AMK 119 4.088 6.727 15.787 1.00 0.00 +ATOM 411 H1 AMK 119 3.415 6.081 14.464 1.00 0.00 +ATOM 412 H2 AMK 119 4.896 6.781 14.392 1.00 0.00 +ATOM 413 N AMK 120 19.674 6.524 21.280 1.00 0.00 +ATOM 414 H AMK 120 20.443 6.652 20.649 1.00 0.00 +ATOM 415 H1 AMK 120 19.881 6.983 0.811 1.00 0.00 +ATOM 416 H2 AMK 120 19.741 5.556 0.203 1.00 0.00 +ATOM 417 N AMK 121 13.993 5.210 21.164 1.00 0.00 +ATOM 418 H AMK 121 14.757 5.244 0.489 1.00 0.00 +ATOM 419 H1 AMK 121 14.030 4.301 20.741 1.00 0.00 +ATOM 420 H2 AMK 121 14.200 5.831 20.393 1.00 0.00 +ATOM 421 N AMK 122 9.306 10.568 3.185 1.00 0.00 +ATOM 422 H AMK 122 10.292 10.349 3.362 1.00 0.00 +ATOM 423 H1 AMK 122 9.195 11.572 3.043 1.00 0.00 +ATOM 424 H2 AMK 122 8.829 10.427 4.076 1.00 0.00 +ATOM 425 N AMK 123 17.814 4.917 5.614 1.00 0.00 +ATOM 426 H AMK 123 17.097 5.163 6.310 1.00 0.00 +ATOM 427 H1 AMK 123 17.317 4.471 4.834 1.00 0.00 +ATOM 428 H2 AMK 123 18.420 4.205 6.017 1.00 0.00 +ATOM 429 N AMK 124 15.653 6.699 18.601 1.00 0.00 +ATOM 430 H AMK 124 15.106 7.432 18.153 1.00 0.00 +ATOM 431 H1 AMK 124 16.002 7.171 19.444 1.00 0.00 +ATOM 432 H2 AMK 124 16.454 6.447 18.002 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 1.50000 step= 3000 +REMARK THIS IS A SIMULATION BOX +CRYST1 21.353 21.353 21.353 90.00 90.00 90.00 P 1 1 +MODEL 7 +ATOM 1 O SLV 1 1.961 13.007 16.373 1.00 0.00 +ATOM 2 H SLV 1 2.252 13.067 17.305 1.00 0.00 +ATOM 3 H1 SLV 1 2.721 13.162 15.789 1.00 0.00 +ATOM 4 O SLV 2 19.482 2.117 1.788 1.00 0.00 +ATOM 5 H SLV 2 19.362 2.080 0.826 1.00 0.00 +ATOM 6 H1 SLV 2 19.571 1.198 2.088 1.00 0.00 +ATOM 7 O SLV 3 14.975 16.356 8.225 1.00 0.00 +ATOM 8 H SLV 3 14.703 16.965 7.478 1.00 0.00 +ATOM 9 H1 SLV 3 15.461 16.892 8.920 1.00 0.00 +ATOM 10 O SLV 4 7.906 5.980 14.774 1.00 0.00 +ATOM 11 H SLV 4 7.532 5.089 14.758 1.00 0.00 +ATOM 12 H1 SLV 4 8.467 5.936 13.980 1.00 0.00 +ATOM 13 O SLV 5 10.939 3.802 0.049 1.00 0.00 +ATOM 14 H SLV 5 10.705 3.462 0.953 1.00 0.00 +ATOM 15 H1 SLV 5 11.926 3.887 0.023 1.00 0.00 +ATOM 16 O SLV 6 17.580 0.428 6.924 1.00 0.00 +ATOM 17 H SLV 6 17.532 0.905 6.077 1.00 0.00 +ATOM 18 H1 SLV 6 17.293 1.029 7.633 1.00 0.00 +ATOM 19 O SLV 7 10.876 17.716 13.044 1.00 0.00 +ATOM 20 H SLV 7 10.116 18.110 12.582 1.00 0.00 +ATOM 21 H1 SLV 7 10.784 16.749 12.952 1.00 0.00 +ATOM 22 O SLV 8 3.666 16.001 12.744 1.00 0.00 +ATOM 23 H SLV 8 3.320 16.912 12.787 1.00 0.00 +ATOM 24 H1 SLV 8 3.159 15.422 13.336 1.00 0.00 +ATOM 25 O SLV 9 8.737 16.544 7.807 1.00 0.00 +ATOM 26 H SLV 9 8.986 16.993 6.976 1.00 0.00 +ATOM 27 H1 SLV 9 9.527 16.517 8.390 1.00 0.00 +ATOM 28 O SLV 10 18.987 11.492 0.036 1.00 0.00 +ATOM 29 H SLV 10 19.234 12.291 0.534 1.00 0.00 +ATOM 30 H1 SLV 10 19.104 10.725 0.628 1.00 0.00 +ATOM 31 O SLV 11 15.244 20.338 5.318 1.00 0.00 +ATOM 32 H SLV 11 15.039 20.827 6.149 1.00 0.00 +ATOM 33 H1 SLV 11 16.113 20.647 4.990 1.00 0.00 +ATOM 34 O SLV 12 12.767 17.675 19.386 1.00 0.00 +ATOM 35 H SLV 12 12.480 17.882 18.497 1.00 0.00 +ATOM 36 H1 SLV 12 13.626 18.160 19.487 1.00 0.00 +ATOM 37 O SLV 13 2.848 13.492 20.133 1.00 0.00 +ATOM 38 H SLV 13 2.998 12.553 19.936 1.00 0.00 +ATOM 39 H1 SLV 13 3.638 13.757 20.628 1.00 0.00 +ATOM 40 O SLV 14 21.103 4.686 9.820 1.00 0.00 +ATOM 41 H SLV 14 0.721 4.500 9.851 1.00 0.00 +ATOM 42 H1 SLV 14 21.003 5.618 9.513 1.00 0.00 +ATOM 43 O SLV 15 16.453 7.554 1.136 1.00 0.00 +ATOM 44 H SLV 15 15.847 8.156 1.587 1.00 0.00 +ATOM 45 H1 SLV 15 17.379 7.806 1.242 1.00 0.00 +ATOM 46 O SLV 16 18.138 16.034 9.434 1.00 0.00 +ATOM 47 H SLV 16 17.588 16.297 8.676 1.00 0.00 +ATOM 48 H1 SLV 16 18.397 16.884 9.829 1.00 0.00 +ATOM 49 O SLV 17 8.184 4.240 19.998 1.00 0.00 +ATOM 50 H SLV 17 7.919 3.417 19.566 1.00 0.00 +ATOM 51 H1 SLV 17 9.156 4.131 20.001 1.00 0.00 +ATOM 52 O SLV 18 15.334 17.175 18.011 1.00 0.00 +ATOM 53 H SLV 18 16.313 17.219 18.001 1.00 0.00 +ATOM 54 H1 SLV 18 15.120 16.218 17.967 1.00 0.00 +ATOM 55 O SLV 19 0.607 0.965 13.779 1.00 0.00 +ATOM 56 H SLV 19 0.927 1.659 14.365 1.00 0.00 +ATOM 57 H1 SLV 19 1.314 0.606 13.253 1.00 0.00 +ATOM 58 O SLV 20 17.392 20.168 14.560 1.00 0.00 +ATOM 59 H SLV 20 17.455 21.078 14.199 1.00 0.00 +ATOM 60 H1 SLV 20 16.734 19.662 14.041 1.00 0.00 +ATOM 61 O SLV 21 5.191 1.900 10.308 1.00 0.00 +ATOM 62 H SLV 21 5.248 2.818 10.033 1.00 0.00 +ATOM 63 H1 SLV 21 6.078 1.550 10.514 1.00 0.00 +ATOM 64 O SLV 22 17.931 19.991 19.640 1.00 0.00 +ATOM 65 H SLV 22 17.431 20.067 18.803 1.00 0.00 +ATOM 66 H1 SLV 22 18.770 20.458 19.475 1.00 0.00 +ATOM 67 O SLV 23 15.907 14.684 12.398 1.00 0.00 +ATOM 68 H SLV 23 15.337 13.932 12.193 1.00 0.00 +ATOM 69 H1 SLV 23 16.708 14.484 12.888 1.00 0.00 +ATOM 70 O SLV 24 4.507 8.157 6.982 1.00 0.00 +ATOM 71 H SLV 24 4.861 8.533 7.822 1.00 0.00 +ATOM 72 H1 SLV 24 3.877 8.804 6.632 1.00 0.00 +ATOM 73 O SLV 25 16.310 3.558 16.088 1.00 0.00 +ATOM 74 H SLV 25 16.185 4.349 15.540 1.00 0.00 +ATOM 75 H1 SLV 25 15.531 3.054 15.864 1.00 0.00 +ATOM 76 O SLV 26 11.616 5.243 17.424 1.00 0.00 +ATOM 77 H SLV 26 10.883 5.871 17.140 1.00 0.00 +ATOM 78 H1 SLV 26 11.269 4.313 17.347 1.00 0.00 +ATOM 79 O SLV 27 5.614 20.076 4.871 1.00 0.00 +ATOM 80 H SLV 27 5.477 19.973 5.837 1.00 0.00 +ATOM 81 H1 SLV 27 4.779 19.841 4.431 1.00 0.00 +ATOM 82 O SLV 28 8.924 18.773 0.077 1.00 0.00 +ATOM 83 H SLV 28 9.150 17.847 0.231 1.00 0.00 +ATOM 84 H1 SLV 28 9.739 19.270 21.238 1.00 0.00 +ATOM 85 O SLV 29 3.446 8.697 3.275 1.00 0.00 +ATOM 86 H SLV 29 3.597 9.628 3.530 1.00 0.00 +ATOM 87 H1 SLV 29 3.426 8.144 4.092 1.00 0.00 +ATOM 88 O SLV 30 11.469 3.894 10.757 1.00 0.00 +ATOM 89 H SLV 30 11.918 4.015 11.601 1.00 0.00 +ATOM 90 H1 SLV 30 10.922 3.117 11.015 1.00 0.00 +ATOM 91 O SLV 31 13.201 19.918 7.954 1.00 0.00 +ATOM 92 H SLV 31 13.079 19.181 7.331 1.00 0.00 +ATOM 93 H1 SLV 31 12.642 20.660 7.664 1.00 0.00 +ATOM 94 O SLV 32 7.368 9.047 10.312 1.00 0.00 +ATOM 95 H SLV 32 6.529 9.145 10.806 1.00 0.00 +ATOM 96 H1 SLV 32 7.272 8.201 9.847 1.00 0.00 +ATOM 97 O SLV 33 0.608 8.376 19.639 1.00 0.00 +ATOM 98 H SLV 33 0.003 7.766 20.075 1.00 0.00 +ATOM 99 H1 SLV 33 0.170 9.246 19.688 1.00 0.00 +ATOM 100 O SLV 34 3.740 13.238 3.698 1.00 0.00 +ATOM 101 H SLV 34 4.387 12.985 4.389 1.00 0.00 +ATOM 102 H1 SLV 34 3.028 13.759 4.138 1.00 0.00 +ATOM 103 O SLV 35 16.413 8.489 11.611 1.00 0.00 +ATOM 104 H SLV 35 15.728 8.975 12.092 1.00 0.00 +ATOM 105 H1 SLV 35 17.012 8.233 12.324 1.00 0.00 +ATOM 106 O SLV 36 14.279 18.113 14.525 1.00 0.00 +ATOM 107 H SLV 36 14.399 18.013 13.556 1.00 0.00 +ATOM 108 H1 SLV 36 13.794 18.961 14.614 1.00 0.00 +ATOM 109 O SLV 37 12.528 12.927 18.417 1.00 0.00 +ATOM 110 H SLV 37 12.353 13.588 19.100 1.00 0.00 +ATOM 111 H1 SLV 37 11.717 12.736 17.926 1.00 0.00 +ATOM 112 O SLV 38 13.583 15.025 0.483 1.00 0.00 +ATOM 113 H SLV 38 13.056 15.658 1.014 1.00 0.00 +ATOM 114 H1 SLV 38 13.627 14.168 0.950 1.00 0.00 +ATOM 115 O SLV 39 4.390 10.166 14.993 1.00 0.00 +ATOM 116 H SLV 39 4.812 9.740 14.220 1.00 0.00 +ATOM 117 H1 SLV 39 4.408 9.510 15.726 1.00 0.00 +ATOM 118 O SLV 40 6.698 16.058 20.804 1.00 0.00 +ATOM 119 H SLV 40 5.949 16.676 20.811 1.00 0.00 +ATOM 120 H1 SLV 40 7.534 16.511 21.009 1.00 0.00 +ATOM 121 O SLV 41 12.931 20.936 12.264 1.00 0.00 +ATOM 122 H SLV 41 13.815 21.176 11.931 1.00 0.00 +ATOM 123 H1 SLV 41 12.675 20.073 11.933 1.00 0.00 +ATOM 124 O SLV 42 16.036 2.740 18.797 1.00 0.00 +ATOM 125 H SLV 42 16.406 1.848 18.928 1.00 0.00 +ATOM 126 H1 SLV 42 15.066 2.615 18.700 1.00 0.00 +ATOM 127 O SLV 43 12.017 1.485 8.945 1.00 0.00 +ATOM 128 H SLV 43 12.658 0.775 9.186 1.00 0.00 +ATOM 129 H1 SLV 43 12.478 2.052 8.288 1.00 0.00 +ATOM 130 O SLV 44 12.760 11.201 11.949 1.00 0.00 +ATOM 131 H SLV 44 13.673 11.077 11.641 1.00 0.00 +ATOM 132 H1 SLV 44 12.769 11.146 12.925 1.00 0.00 +ATOM 133 O SLV 45 1.475 3.860 18.636 1.00 0.00 +ATOM 134 H SLV 45 2.049 3.817 19.421 1.00 0.00 +ATOM 135 H1 SLV 45 1.149 4.782 18.587 1.00 0.00 +ATOM 136 O SLV 46 13.926 18.250 2.521 1.00 0.00 +ATOM 137 H SLV 46 13.227 17.867 3.075 1.00 0.00 +ATOM 138 H1 SLV 46 14.368 18.894 3.119 1.00 0.00 +ATOM 139 O SLV 47 4.262 20.759 15.169 1.00 0.00 +ATOM 140 H SLV 47 4.737 21.331 15.761 1.00 0.00 +ATOM 141 H1 SLV 47 3.496 21.274 14.912 1.00 0.00 +ATOM 142 O SLV 48 13.544 11.377 5.504 1.00 0.00 +ATOM 143 H SLV 48 13.555 12.232 5.947 1.00 0.00 +ATOM 144 H1 SLV 48 12.753 11.386 4.935 1.00 0.00 +ATOM 145 O SLV 49 17.437 12.406 18.445 1.00 0.00 +ATOM 146 H SLV 49 16.655 12.801 18.893 1.00 0.00 +ATOM 147 H1 SLV 49 17.632 11.508 18.779 1.00 0.00 +ATOM 148 O SLV 50 8.437 19.317 17.855 1.00 0.00 +ATOM 149 H SLV 50 8.089 19.000 16.999 1.00 0.00 +ATOM 150 H1 SLV 50 8.632 18.513 18.373 1.00 0.00 +ATOM 151 O SLV 51 21.130 1.407 6.009 1.00 0.00 +ATOM 152 H SLV 51 21.168 1.996 6.796 1.00 0.00 +ATOM 153 H1 SLV 51 0.355 0.659 6.270 1.00 0.00 +ATOM 154 O SLV 52 16.707 19.488 8.750 1.00 0.00 +ATOM 155 H SLV 52 16.050 18.984 8.245 1.00 0.00 +ATOM 156 H1 SLV 52 17.261 19.923 8.066 1.00 0.00 +ATOM 157 O SLV 53 10.738 21.077 3.037 1.00 0.00 +ATOM 158 H SLV 53 10.506 20.566 3.812 1.00 0.00 +ATOM 159 H1 SLV 53 10.679 20.610 2.209 1.00 0.00 +ATOM 160 O SLV 54 12.755 2.520 13.305 1.00 0.00 +ATOM 161 H SLV 54 13.557 2.439 12.750 1.00 0.00 +ATOM 162 H1 SLV 54 12.390 1.611 13.365 1.00 0.00 +ATOM 163 O SLV 55 17.896 16.297 20.193 1.00 0.00 +ATOM 164 H SLV 55 18.680 16.721 20.539 1.00 0.00 +ATOM 165 H1 SLV 55 17.981 15.368 20.364 1.00 0.00 +ATOM 166 O SLV 56 2.868 7.985 10.442 1.00 0.00 +ATOM 167 H SLV 56 2.392 7.673 11.243 1.00 0.00 +ATOM 168 H1 SLV 56 3.698 8.377 10.779 1.00 0.00 +ATOM 169 O SLV 57 17.399 11.857 11.651 1.00 0.00 +ATOM 170 H SLV 57 17.260 11.661 12.596 1.00 0.00 +ATOM 171 H1 SLV 57 17.993 12.623 11.656 1.00 0.00 +ATOM 172 O SLV 58 21.165 0.229 20.330 1.00 0.00 +ATOM 173 H SLV 58 0.567 21.060 20.655 1.00 0.00 +ATOM 174 H1 SLV 58 0.213 0.851 19.691 1.00 0.00 +ATOM 175 O SLV 59 10.009 11.623 6.130 1.00 0.00 +ATOM 176 H SLV 59 9.268 11.141 6.532 1.00 0.00 +ATOM 177 H1 SLV 59 10.476 11.998 6.903 1.00 0.00 +ATOM 178 O SLV 60 5.560 18.141 17.457 1.00 0.00 +ATOM 179 H SLV 60 5.035 17.625 16.832 1.00 0.00 +ATOM 180 H1 SLV 60 5.095 18.977 17.604 1.00 0.00 +ATOM 181 O SLV 61 2.888 4.890 6.205 1.00 0.00 +ATOM 182 H SLV 61 2.344 5.121 5.436 1.00 0.00 +ATOM 183 H1 SLV 61 2.748 5.636 6.814 1.00 0.00 +ATOM 184 O SLV 62 21.009 19.301 8.474 1.00 0.00 +ATOM 185 H SLV 62 20.423 20.068 8.362 1.00 0.00 +ATOM 186 H1 SLV 62 0.452 19.520 7.959 1.00 0.00 +ATOM 187 O SLV 63 19.177 21.063 10.841 1.00 0.00 +ATOM 188 H SLV 63 18.784 20.221 11.144 1.00 0.00 +ATOM 189 H1 SLV 63 20.125 21.053 11.061 1.00 0.00 +ATOM 190 O SLV 64 1.803 8.990 13.019 1.00 0.00 +ATOM 191 H SLV 64 1.283 9.544 12.406 1.00 0.00 +ATOM 192 H1 SLV 64 2.175 9.546 13.744 1.00 0.00 +ATOM 193 O SLV 65 11.375 4.683 6.696 1.00 0.00 +ATOM 194 H SLV 65 10.581 4.587 7.260 1.00 0.00 +ATOM 195 H1 SLV 65 11.088 5.010 5.826 1.00 0.00 +ATOM 196 O SLV 66 4.292 15.085 8.061 1.00 0.00 +ATOM 197 H SLV 66 4.238 14.330 7.442 1.00 0.00 +ATOM 198 H1 SLV 66 4.970 14.810 8.722 1.00 0.00 +ATOM 199 O SLV 67 13.932 12.073 0.878 1.00 0.00 +ATOM 200 H SLV 67 14.146 11.893 1.826 1.00 0.00 +ATOM 201 H1 SLV 67 14.305 11.232 0.451 1.00 0.00 +ATOM 202 O SLV 68 1.977 1.390 17.109 1.00 0.00 +ATOM 203 H SLV 68 2.603 1.784 16.469 1.00 0.00 +ATOM 204 H1 SLV 68 1.983 1.956 17.921 1.00 0.00 +ATOM 205 O SLV 69 9.932 3.542 13.759 1.00 0.00 +ATOM 206 H SLV 69 9.564 2.858 13.170 1.00 0.00 +ATOM 207 H1 SLV 69 10.700 3.129 14.222 1.00 0.00 +ATOM 208 O SLV 70 5.400 6.014 12.350 1.00 0.00 +ATOM 209 H SLV 70 5.760 5.956 11.452 1.00 0.00 +ATOM 210 H1 SLV 70 6.143 6.342 12.898 1.00 0.00 +ATOM 211 O SLV 71 16.190 0.988 11.512 1.00 0.00 +ATOM 212 H SLV 71 15.922 1.105 10.577 1.00 0.00 +ATOM 213 H1 SLV 71 16.819 0.230 11.512 1.00 0.00 +ATOM 214 O SLV 72 20.435 8.803 1.055 1.00 0.00 +ATOM 215 H SLV 72 20.768 8.015 0.600 1.00 0.00 +ATOM 216 H1 SLV 72 21.235 9.127 1.514 1.00 0.00 +ATOM 217 O SLV 73 1.131 1.676 9.415 1.00 0.00 +ATOM 218 H SLV 73 1.126 2.338 8.715 1.00 0.00 +ATOM 219 H1 SLV 73 2.027 1.270 9.440 1.00 0.00 +ATOM 220 O SLV 74 1.035 3.582 12.274 1.00 0.00 +ATOM 221 H SLV 74 0.509 2.770 12.318 1.00 0.00 +ATOM 222 H1 SLV 74 0.852 4.034 13.100 1.00 0.00 +ATOM 223 O SLV 75 6.169 19.266 11.308 1.00 0.00 +ATOM 224 H SLV 75 6.197 20.235 11.215 1.00 0.00 +ATOM 225 H1 SLV 75 6.996 19.003 11.761 1.00 0.00 +ATOM 226 O SLV 76 19.606 10.535 9.743 1.00 0.00 +ATOM 227 H SLV 76 20.155 11.232 10.141 1.00 0.00 +ATOM 228 H1 SLV 76 18.715 10.712 10.099 1.00 0.00 +ATOM 229 O SLV 77 14.147 14.695 16.433 1.00 0.00 +ATOM 230 H SLV 77 14.091 15.348 15.725 1.00 0.00 +ATOM 231 H1 SLV 77 15.051 14.383 16.481 1.00 0.00 +ATOM 232 O SLV 78 19.140 4.191 15.927 1.00 0.00 +ATOM 233 H SLV 78 19.291 4.955 16.522 1.00 0.00 +ATOM 234 H1 SLV 78 18.254 3.837 16.198 1.00 0.00 +ATOM 235 O SLV 79 0.544 15.336 11.292 1.00 0.00 +ATOM 236 H SLV 79 21.352 16.074 10.990 1.00 0.00 +ATOM 237 H1 SLV 79 1.455 15.433 10.965 1.00 0.00 +ATOM 238 O SLV 80 1.835 2.481 2.223 1.00 0.00 +ATOM 239 H SLV 80 0.928 2.750 1.966 1.00 0.00 +ATOM 240 H1 SLV 80 2.325 3.301 2.369 1.00 0.00 +ATOM 241 O SLV 81 6.966 9.686 6.138 1.00 0.00 +ATOM 242 H SLV 81 7.500 9.064 6.666 1.00 0.00 +ATOM 243 H1 SLV 81 6.717 10.368 6.787 1.00 0.00 +ATOM 244 O SLV 82 4.454 15.936 2.385 1.00 0.00 +ATOM 245 H SLV 82 5.062 16.667 2.593 1.00 0.00 +ATOM 246 H1 SLV 82 4.019 15.663 3.212 1.00 0.00 +ATOM 247 O SLV 83 3.237 6.810 18.143 1.00 0.00 +ATOM 248 H SLV 83 4.072 6.445 18.532 1.00 0.00 +ATOM 249 H1 SLV 83 3.123 7.733 18.485 1.00 0.00 +ATOM 250 O SLV 84 17.229 3.655 13.483 1.00 0.00 +ATOM 251 H SLV 84 16.561 3.840 12.801 1.00 0.00 +ATOM 252 H1 SLV 84 18.075 3.584 13.006 1.00 0.00 +ATOM 253 O SLV 85 8.610 3.048 5.156 1.00 0.00 +ATOM 254 H SLV 85 7.772 2.534 5.146 1.00 0.00 +ATOM 255 H1 SLV 85 9.175 2.643 5.844 1.00 0.00 +ATOM 256 O SLV 86 10.386 17.645 3.560 1.00 0.00 +ATOM 257 H SLV 86 10.798 18.439 3.168 1.00 0.00 +ATOM 258 H1 SLV 86 9.676 17.964 4.150 1.00 0.00 +ATOM 259 O SLV 87 18.768 12.310 3.543 1.00 0.00 +ATOM 260 H SLV 87 18.534 13.226 3.769 1.00 0.00 +ATOM 261 H1 SLV 87 19.285 12.404 2.737 1.00 0.00 +ATOM 262 O SLV 88 16.825 2.842 9.267 1.00 0.00 +ATOM 263 H SLV 88 17.464 2.725 9.991 1.00 0.00 +ATOM 264 H1 SLV 88 16.728 3.809 9.154 1.00 0.00 +ATOM 265 O SLV 89 14.680 5.660 11.344 1.00 0.00 +ATOM 266 H SLV 89 14.887 5.348 12.255 1.00 0.00 +ATOM 267 H1 SLV 89 14.458 6.606 11.372 1.00 0.00 +ATOM 268 O SLV 90 7.516 4.524 10.344 1.00 0.00 +ATOM 269 H SLV 90 8.315 4.350 9.820 1.00 0.00 +ATOM 270 H1 SLV 90 7.747 5.181 11.026 1.00 0.00 +ATOM 271 O SLV 91 17.101 7.080 16.372 1.00 0.00 +ATOM 272 H SLV 91 17.340 6.844 17.289 1.00 0.00 +ATOM 273 H1 SLV 91 17.716 6.605 15.777 1.00 0.00 +ATOM 274 O SLV 92 10.186 1.778 17.965 1.00 0.00 +ATOM 275 H SLV 92 9.380 2.165 17.586 1.00 0.00 +ATOM 276 H1 SLV 92 10.777 1.441 17.267 1.00 0.00 +ATOM 277 O SLV 93 8.612 13.482 20.856 1.00 0.00 +ATOM 278 H SLV 93 7.702 13.847 20.790 1.00 0.00 +ATOM 279 H1 SLV 93 8.695 12.934 20.051 1.00 0.00 +ATOM 280 O SLV 94 2.433 10.186 21.230 1.00 0.00 +ATOM 281 H SLV 94 2.638 9.494 20.595 1.00 0.00 +ATOM 282 H1 SLV 94 3.222 9.929 0.336 1.00 0.00 +ATOM 283 O SLV 95 7.250 6.534 8.042 1.00 0.00 +ATOM 284 H SLV 95 6.445 7.050 7.891 1.00 0.00 +ATOM 285 H1 SLV 95 7.850 6.591 7.270 1.00 0.00 +ATOM 286 O SLV 96 18.056 1.499 17.335 1.00 0.00 +ATOM 287 H SLV 96 18.216 1.568 18.295 1.00 0.00 +ATOM 288 H1 SLV 96 18.783 1.994 16.913 1.00 0.00 +ATOM 289 O SLV 97 6.120 13.049 5.566 1.00 0.00 +ATOM 290 H SLV 97 6.371 13.348 4.654 1.00 0.00 +ATOM 291 H1 SLV 97 6.572 12.200 5.698 1.00 0.00 +ATOM 292 O SLV 98 19.489 7.156 10.318 1.00 0.00 +ATOM 293 H SLV 98 19.933 7.289 9.460 1.00 0.00 +ATOM 294 H1 SLV 98 18.521 7.179 10.168 1.00 0.00 +ATOM 295 O SLV 99 11.876 12.276 9.261 1.00 0.00 +ATOM 296 H SLV 99 11.987 13.187 8.930 1.00 0.00 +ATOM 297 H1 SLV 99 12.755 12.052 9.626 1.00 0.00 +ATOM 298 O SLV 100 17.976 12.755 8.468 1.00 0.00 +ATOM 299 H SLV 100 18.443 13.589 8.490 1.00 0.00 +ATOM 300 H1 SLV 100 17.106 13.091 8.193 1.00 0.00 +ATOM 301 C URA 101 18.146 18.082 5.121 1.00 0.00 +ATOM 302 O URA 101 17.254 17.616 5.793 1.00 0.00 +ATOM 303 N URA 101 18.684 19.314 5.503 1.00 0.00 +ATOM 304 N1 URA 101 18.397 17.653 3.809 1.00 0.00 +ATOM 305 H URA 101 18.198 19.923 6.148 1.00 0.00 +ATOM 306 H1 URA 101 19.555 19.594 5.081 1.00 0.00 +ATOM 307 H2 URA 101 17.805 16.920 3.454 1.00 0.00 +ATOM 308 H3 URA 101 19.015 18.185 3.208 1.00 0.00 +ATOM 309 C URA 102 0.997 13.573 8.382 1.00 0.00 +ATOM 310 O URA 102 1.609 12.610 7.989 1.00 0.00 +ATOM 311 N URA 102 21.033 13.360 8.747 1.00 0.00 +ATOM 312 N1 URA 102 1.250 14.781 7.755 1.00 0.00 +ATOM 313 H URA 102 20.658 14.023 9.407 1.00 0.00 +ATOM 314 H1 URA 102 20.429 12.695 8.275 1.00 0.00 +ATOM 315 H2 URA 102 1.942 14.815 7.021 1.00 0.00 +ATOM 316 H3 URA 102 0.775 15.637 8.015 1.00 0.00 +ATOM 317 C URA 103 14.117 6.706 7.836 1.00 0.00 +ATOM 318 O URA 103 14.061 6.961 6.680 1.00 0.00 +ATOM 319 N URA 103 13.667 5.533 8.378 1.00 0.00 +ATOM 320 N1 URA 103 15.042 7.336 8.642 1.00 0.00 +ATOM 321 H URA 103 13.492 4.745 7.761 1.00 0.00 +ATOM 322 H1 URA 103 13.705 5.413 9.385 1.00 0.00 +ATOM 323 H2 URA 103 15.709 8.009 8.288 1.00 0.00 +ATOM 324 H3 URA 103 14.976 7.096 9.613 1.00 0.00 +ATOM 325 C URA 104 12.280 5.431 3.652 1.00 0.00 +ATOM 326 O URA 104 12.037 4.256 3.405 1.00 0.00 +ATOM 327 N URA 104 11.169 6.248 3.947 1.00 0.00 +ATOM 328 N1 URA 104 13.568 5.958 4.023 1.00 0.00 +ATOM 329 H URA 104 10.309 5.759 3.826 1.00 0.00 +ATOM 330 H1 URA 104 11.305 7.218 3.693 1.00 0.00 +ATOM 331 H2 URA 104 14.404 5.609 3.606 1.00 0.00 +ATOM 332 H3 URA 104 13.697 6.674 4.773 1.00 0.00 +ATOM 333 C URA 105 10.323 7.770 11.557 1.00 0.00 +ATOM 334 O URA 105 9.531 7.006 12.094 1.00 0.00 +ATOM 335 N URA 105 10.640 9.025 12.104 1.00 0.00 +ATOM 336 N1 URA 105 10.899 7.462 10.325 1.00 0.00 +ATOM 337 H URA 105 10.141 9.274 12.949 1.00 0.00 +ATOM 338 H1 URA 105 11.256 9.705 11.682 1.00 0.00 +ATOM 339 H2 URA 105 10.813 6.545 9.914 1.00 0.00 +ATOM 340 H3 URA 105 11.294 8.215 9.778 1.00 0.00 +ATOM 341 C URA 106 13.980 2.042 5.940 1.00 0.00 +ATOM 342 O URA 106 14.447 1.237 6.729 1.00 0.00 +ATOM 343 N URA 106 12.840 1.698 5.227 1.00 0.00 +ATOM 344 N1 URA 106 14.339 3.359 5.944 1.00 0.00 +ATOM 345 H URA 106 12.678 0.702 5.128 1.00 0.00 +ATOM 346 H1 URA 106 12.404 2.413 4.645 1.00 0.00 +ATOM 347 H2 URA 106 15.174 3.695 6.410 1.00 0.00 +ATOM 348 H3 URA 106 13.760 3.958 5.374 1.00 0.00 +ATOM 349 C URA 107 13.354 6.986 14.509 1.00 0.00 +ATOM 350 O URA 107 13.817 7.710 13.653 1.00 0.00 +ATOM 351 N URA 107 12.741 5.835 14.127 1.00 0.00 +ATOM 352 N1 URA 107 13.995 7.008 15.741 1.00 0.00 +ATOM 353 H URA 107 12.222 5.758 13.269 1.00 0.00 +ATOM 354 H1 URA 107 12.641 5.115 14.825 1.00 0.00 +ATOM 355 H2 URA 107 14.689 7.748 15.839 1.00 0.00 +ATOM 356 H3 URA 107 13.887 6.272 16.422 1.00 0.00 +ATOM 357 C URA 108 0.019 8.421 7.726 1.00 0.00 +ATOM 358 O URA 108 21.342 7.238 7.988 1.00 0.00 +ATOM 359 N URA 108 20.226 8.847 7.056 1.00 0.00 +ATOM 360 N1 URA 108 0.639 9.298 8.561 1.00 0.00 +ATOM 361 H URA 108 19.587 8.196 6.613 1.00 0.00 +ATOM 362 H1 URA 108 20.054 9.833 7.050 1.00 0.00 +ATOM 363 H2 URA 108 1.253 8.965 9.307 1.00 0.00 +ATOM 364 H3 URA 108 0.343 10.246 8.589 1.00 0.00 +ATOM 365 C URA 109 4.906 7.427 0.433 1.00 0.00 +ATOM 366 O URA 109 4.171 7.930 20.935 1.00 0.00 +ATOM 367 N URA 109 4.256 6.575 1.297 1.00 0.00 +ATOM 368 N1 URA 109 6.203 7.014 0.076 1.00 0.00 +ATOM 369 H URA 109 3.293 6.752 1.497 1.00 0.00 +ATOM 370 H1 URA 109 4.728 5.783 1.700 1.00 0.00 +ATOM 371 H2 URA 109 6.726 7.308 20.623 1.00 0.00 +ATOM 372 H3 URA 109 6.753 6.372 0.669 1.00 0.00 +ATOM 373 N AMK 110 6.942 15.932 3.927 1.00 0.00 +ATOM 374 H AMK 110 7.177 16.821 3.521 1.00 0.00 +ATOM 375 H1 AMK 110 7.664 15.653 4.564 1.00 0.00 +ATOM 376 H2 AMK 110 6.878 15.252 3.176 1.00 0.00 +ATOM 377 N AMK 111 11.269 9.744 0.238 1.00 0.00 +ATOM 378 H AMK 111 11.138 9.538 1.224 1.00 0.00 +ATOM 379 H1 AMK 111 12.268 9.689 0.058 1.00 0.00 +ATOM 380 H2 AMK 111 10.958 10.700 0.066 1.00 0.00 +ATOM 381 N AMK 112 1.210 14.546 1.804 1.00 0.00 +ATOM 382 H AMK 112 0.943 15.302 2.443 1.00 0.00 +ATOM 383 H1 AMK 112 0.706 14.728 0.931 1.00 0.00 +ATOM 384 H2 AMK 112 0.776 13.711 2.205 1.00 0.00 +ATOM 385 N AMK 113 8.212 19.751 8.962 1.00 0.00 +ATOM 386 H AMK 113 7.190 19.712 9.007 1.00 0.00 +ATOM 387 H1 AMK 113 8.559 18.821 8.656 1.00 0.00 +ATOM 388 H2 AMK 113 8.627 19.916 9.884 1.00 0.00 +ATOM 389 N AMK 114 15.340 11.620 9.580 1.00 0.00 +ATOM 390 H AMK 114 15.791 12.412 9.085 1.00 0.00 +ATOM 391 H1 AMK 114 16.099 11.178 10.136 1.00 0.00 +ATOM 392 H2 AMK 114 15.126 10.963 8.814 1.00 0.00 +ATOM 393 N AMK 115 0.445 6.282 3.823 1.00 0.00 +ATOM 394 H AMK 115 20.930 6.660 3.438 1.00 0.00 +ATOM 395 H1 AMK 115 0.545 5.313 3.515 1.00 0.00 +ATOM 396 H2 AMK 115 0.339 6.289 4.835 1.00 0.00 +ATOM 397 N AMK 116 2.463 18.289 16.966 1.00 0.00 +ATOM 398 H AMK 116 2.959 17.428 16.783 1.00 0.00 +ATOM 399 H1 AMK 116 2.444 18.474 17.972 1.00 0.00 +ATOM 400 H2 AMK 116 1.516 18.095 16.624 1.00 0.00 +ATOM 401 N AMK 117 8.415 19.987 13.732 1.00 0.00 +ATOM 402 H AMK 117 9.206 20.215 14.344 1.00 0.00 +ATOM 403 H1 AMK 117 7.572 20.556 13.858 1.00 0.00 +ATOM 404 H2 AMK 117 8.196 18.993 13.836 1.00 0.00 +ATOM 405 N AMK 118 20.543 19.147 17.749 1.00 0.00 +ATOM 406 H AMK 118 20.521 18.366 17.102 1.00 0.00 +ATOM 407 H1 AMK 118 19.587 19.365 18.056 1.00 0.00 +ATOM 408 H2 AMK 118 20.858 19.911 17.141 1.00 0.00 +ATOM 409 N AMK 119 3.317 6.723 15.197 1.00 0.00 +ATOM 410 H AMK 119 2.977 6.002 15.839 1.00 0.00 +ATOM 411 H1 AMK 119 3.874 7.362 15.770 1.00 0.00 +ATOM 412 H2 AMK 119 2.508 7.258 14.867 1.00 0.00 +ATOM 413 N AMK 120 20.898 5.332 0.788 1.00 0.00 +ATOM 414 H AMK 120 20.207 5.634 0.142 1.00 0.00 +ATOM 415 H1 AMK 120 0.394 5.246 0.238 1.00 0.00 +ATOM 416 H2 AMK 120 20.636 4.394 1.020 1.00 0.00 +ATOM 417 N AMK 121 14.276 4.826 0.270 1.00 0.00 +ATOM 418 H AMK 121 14.372 5.734 21.162 1.00 0.00 +ATOM 419 H1 AMK 121 14.279 5.008 1.264 1.00 0.00 +ATOM 420 H2 AMK 121 15.052 4.220 21.325 1.00 0.00 +ATOM 421 N AMK 122 8.551 10.382 2.235 1.00 0.00 +ATOM 422 H AMK 122 8.052 10.863 2.968 1.00 0.00 +ATOM 423 H1 AMK 122 8.560 11.010 1.446 1.00 0.00 +ATOM 424 H2 AMK 122 8.028 9.545 2.021 1.00 0.00 +ATOM 425 N AMK 123 17.922 6.206 5.166 1.00 0.00 +ATOM 426 H AMK 123 17.693 5.519 5.887 1.00 0.00 +ATOM 427 H1 AMK 123 17.478 7.089 5.414 1.00 0.00 +ATOM 428 H2 AMK 123 17.528 5.859 4.298 1.00 0.00 +ATOM 429 N AMK 124 16.297 5.984 19.428 1.00 0.00 +ATOM 430 H AMK 124 15.598 6.466 19.987 1.00 0.00 +ATOM 431 H1 AMK 124 16.269 5.011 19.708 1.00 0.00 +ATOM 432 H2 AMK 124 17.197 6.361 19.714 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 1.75000 step= 3500 +REMARK THIS IS A SIMULATION BOX +CRYST1 21.353 21.353 21.353 90.00 90.00 90.00 P 1 1 +MODEL 8 +ATOM 1 O SLV 1 1.673 12.639 16.716 1.00 0.00 +ATOM 2 H SLV 1 2.063 13.498 16.987 1.00 0.00 +ATOM 3 H1 SLV 1 0.720 12.709 16.942 1.00 0.00 +ATOM 4 O SLV 2 20.690 0.582 0.989 1.00 0.00 +ATOM 5 H SLV 2 20.476 21.023 0.722 1.00 0.00 +ATOM 6 H1 SLV 2 20.188 0.758 1.813 1.00 0.00 +ATOM 7 O SLV 3 15.010 16.710 7.199 1.00 0.00 +ATOM 8 H SLV 3 15.163 17.091 6.299 1.00 0.00 +ATOM 9 H1 SLV 3 15.740 17.170 7.704 1.00 0.00 +ATOM 10 O SLV 4 8.752 6.230 16.217 1.00 0.00 +ATOM 11 H SLV 4 7.821 6.260 15.909 1.00 0.00 +ATOM 12 H1 SLV 4 8.654 5.964 17.157 1.00 0.00 +ATOM 13 O SLV 5 11.970 2.898 19.771 1.00 0.00 +ATOM 14 H SLV 5 12.690 2.241 19.872 1.00 0.00 +ATOM 15 H1 SLV 5 12.444 3.625 19.323 1.00 0.00 +ATOM 16 O SLV 6 17.489 0.159 6.879 1.00 0.00 +ATOM 17 H SLV 6 16.600 21.217 6.572 1.00 0.00 +ATOM 18 H1 SLV 6 17.478 1.141 6.824 1.00 0.00 +ATOM 19 O SLV 7 10.861 17.845 11.718 1.00 0.00 +ATOM 20 H SLV 7 10.723 18.795 11.866 1.00 0.00 +ATOM 21 H1 SLV 7 10.148 17.449 12.238 1.00 0.00 +ATOM 22 O SLV 8 2.971 15.914 11.812 1.00 0.00 +ATOM 23 H SLV 8 3.439 16.236 12.612 1.00 0.00 +ATOM 24 H1 SLV 8 3.518 15.173 11.484 1.00 0.00 +ATOM 25 O SLV 9 7.856 15.701 9.082 1.00 0.00 +ATOM 26 H SLV 9 8.493 15.056 8.751 1.00 0.00 +ATOM 27 H1 SLV 9 6.979 15.426 8.769 1.00 0.00 +ATOM 28 O SLV 10 18.083 11.636 21.015 1.00 0.00 +ATOM 29 H SLV 10 18.739 11.982 0.289 1.00 0.00 +ATOM 30 H1 SLV 10 17.513 11.042 0.175 1.00 0.00 +ATOM 31 O SLV 11 14.970 19.437 4.820 1.00 0.00 +ATOM 32 H SLV 11 14.422 19.000 4.135 1.00 0.00 +ATOM 33 H1 SLV 11 15.078 20.360 4.542 1.00 0.00 +ATOM 34 O SLV 12 11.437 17.824 19.279 1.00 0.00 +ATOM 35 H SLV 12 10.801 18.449 19.193 1.00 0.00 +ATOM 36 H1 SLV 12 12.159 18.285 19.631 1.00 0.00 +ATOM 37 O SLV 13 2.375 15.295 20.281 1.00 0.00 +ATOM 38 H SLV 13 2.954 14.717 20.810 1.00 0.00 +ATOM 39 H1 SLV 13 1.606 15.475 20.841 1.00 0.00 +ATOM 40 O SLV 14 1.247 4.492 8.664 1.00 0.00 +ATOM 41 H SLV 14 1.271 4.476 7.689 1.00 0.00 +ATOM 42 H1 SLV 14 1.538 5.371 8.956 1.00 0.00 +ATOM 43 O SLV 15 17.000 8.762 1.750 1.00 0.00 +ATOM 44 H SLV 15 17.870 8.613 1.302 1.00 0.00 +ATOM 45 H1 SLV 15 17.102 8.453 2.684 1.00 0.00 +ATOM 46 O SLV 16 18.386 16.544 9.942 1.00 0.00 +ATOM 47 H SLV 16 18.279 16.243 9.015 1.00 0.00 +ATOM 48 H1 SLV 16 18.209 17.512 9.942 1.00 0.00 +ATOM 49 O SLV 17 7.337 3.525 20.015 1.00 0.00 +ATOM 50 H SLV 17 8.077 2.917 20.096 1.00 0.00 +ATOM 51 H1 SLV 17 7.084 3.357 19.096 1.00 0.00 +ATOM 52 O SLV 18 15.500 16.378 18.496 1.00 0.00 +ATOM 53 H SLV 18 15.499 17.311 18.781 1.00 0.00 +ATOM 54 H1 SLV 18 15.973 15.883 19.191 1.00 0.00 +ATOM 55 O SLV 19 1.086 20.469 15.119 1.00 0.00 +ATOM 56 H SLV 19 1.207 0.072 15.229 1.00 0.00 +ATOM 57 H1 SLV 19 0.751 20.267 14.236 1.00 0.00 +ATOM 58 O SLV 20 17.959 21.144 13.926 1.00 0.00 +ATOM 59 H SLV 20 17.170 0.132 14.419 1.00 0.00 +ATOM 60 H1 SLV 20 17.706 20.307 13.471 1.00 0.00 +ATOM 61 O SLV 21 6.596 1.120 10.875 1.00 0.00 +ATOM 62 H SLV 21 6.205 1.411 11.715 1.00 0.00 +ATOM 63 H1 SLV 21 5.985 1.353 10.142 1.00 0.00 +ATOM 64 O SLV 22 17.547 19.907 20.277 1.00 0.00 +ATOM 65 H SLV 22 17.571 20.766 19.822 1.00 0.00 +ATOM 66 H1 SLV 22 17.750 19.251 19.587 1.00 0.00 +ATOM 67 O SLV 23 15.411 15.048 12.042 1.00 0.00 +ATOM 68 H SLV 23 15.200 14.930 12.973 1.00 0.00 +ATOM 69 H1 SLV 23 15.462 15.983 11.760 1.00 0.00 +ATOM 70 O SLV 24 5.018 8.374 7.135 1.00 0.00 +ATOM 71 H SLV 24 5.731 7.895 7.563 1.00 0.00 +ATOM 72 H1 SLV 24 4.203 7.862 7.134 1.00 0.00 +ATOM 73 O SLV 25 14.647 4.290 16.229 1.00 0.00 +ATOM 74 H SLV 25 14.982 4.490 15.337 1.00 0.00 +ATOM 75 H1 SLV 25 15.494 4.217 16.710 1.00 0.00 +ATOM 76 O SLV 26 11.106 5.347 17.855 1.00 0.00 +ATOM 77 H SLV 26 10.979 4.390 17.901 1.00 0.00 +ATOM 78 H1 SLV 26 10.386 5.653 17.314 1.00 0.00 +ATOM 79 O SLV 27 5.422 20.789 4.680 1.00 0.00 +ATOM 80 H SLV 27 5.544 19.943 5.152 1.00 0.00 +ATOM 81 H1 SLV 27 6.311 21.142 4.520 1.00 0.00 +ATOM 82 O SLV 28 9.204 17.783 1.009 1.00 0.00 +ATOM 83 H SLV 28 8.238 17.899 1.206 1.00 0.00 +ATOM 84 H1 SLV 28 9.340 18.010 0.045 1.00 0.00 +ATOM 85 O SLV 29 2.721 7.660 3.971 1.00 0.00 +ATOM 86 H SLV 29 2.745 6.802 3.520 1.00 0.00 +ATOM 87 H1 SLV 29 2.450 8.383 3.365 1.00 0.00 +ATOM 88 O SLV 30 11.004 4.047 9.937 1.00 0.00 +ATOM 89 H SLV 30 10.859 3.937 10.902 1.00 0.00 +ATOM 90 H1 SLV 30 11.846 3.546 9.736 1.00 0.00 +ATOM 91 O SLV 31 13.363 19.879 8.151 1.00 0.00 +ATOM 92 H SLV 31 14.010 19.428 7.565 1.00 0.00 +ATOM 93 H1 SLV 31 13.312 20.807 7.846 1.00 0.00 +ATOM 94 O SLV 32 5.212 10.634 9.152 1.00 0.00 +ATOM 95 H SLV 32 4.294 10.597 9.496 1.00 0.00 +ATOM 96 H1 SLV 32 5.220 10.278 8.245 1.00 0.00 +ATOM 97 O SLV 33 0.683 7.650 19.143 1.00 0.00 +ATOM 98 H SLV 33 1.641 7.675 19.007 1.00 0.00 +ATOM 99 H1 SLV 33 0.550 6.868 19.717 1.00 0.00 +ATOM 100 O SLV 34 2.890 12.847 4.670 1.00 0.00 +ATOM 101 H SLV 34 2.207 12.369 5.154 1.00 0.00 +ATOM 102 H1 SLV 34 3.554 13.163 5.300 1.00 0.00 +ATOM 103 O SLV 35 16.884 8.369 11.625 1.00 0.00 +ATOM 104 H SLV 35 16.914 8.288 10.648 1.00 0.00 +ATOM 105 H1 SLV 35 16.221 7.703 11.885 1.00 0.00 +ATOM 106 O SLV 36 13.188 20.028 15.754 1.00 0.00 +ATOM 107 H SLV 36 13.992 20.000 16.298 1.00 0.00 +ATOM 108 H1 SLV 36 13.096 20.907 15.364 1.00 0.00 +ATOM 109 O SLV 37 13.079 11.804 19.225 1.00 0.00 +ATOM 110 H SLV 37 12.772 11.448 18.369 1.00 0.00 +ATOM 111 H1 SLV 37 12.279 12.125 19.689 1.00 0.00 +ATOM 112 O SLV 38 13.137 15.677 21.224 1.00 0.00 +ATOM 113 H SLV 38 12.294 15.222 0.108 1.00 0.00 +ATOM 114 H1 SLV 38 13.028 16.237 20.422 1.00 0.00 +ATOM 115 O SLV 39 4.498 10.928 15.825 1.00 0.00 +ATOM 116 H SLV 39 3.661 11.223 15.425 1.00 0.00 +ATOM 117 H1 SLV 39 4.718 11.668 16.426 1.00 0.00 +ATOM 118 O SLV 40 6.686 16.526 20.098 1.00 0.00 +ATOM 119 H SLV 40 6.024 15.803 20.177 1.00 0.00 +ATOM 120 H1 SLV 40 6.314 17.282 20.615 1.00 0.00 +ATOM 121 O SLV 41 12.427 20.548 12.188 1.00 0.00 +ATOM 122 H SLV 41 13.191 19.941 12.304 1.00 0.00 +ATOM 123 H1 SLV 41 11.693 20.148 12.675 1.00 0.00 +ATOM 124 O SLV 42 14.724 3.184 19.399 1.00 0.00 +ATOM 125 H SLV 42 15.117 4.027 19.702 1.00 0.00 +ATOM 126 H1 SLV 42 14.898 2.483 20.056 1.00 0.00 +ATOM 127 O SLV 43 12.738 2.150 8.548 1.00 0.00 +ATOM 128 H SLV 43 12.197 1.354 8.418 1.00 0.00 +ATOM 129 H1 SLV 43 13.303 2.287 7.778 1.00 0.00 +ATOM 130 O SLV 44 13.614 12.022 12.013 1.00 0.00 +ATOM 131 H SLV 44 14.189 11.255 12.183 1.00 0.00 +ATOM 132 H1 SLV 44 14.133 12.656 11.479 1.00 0.00 +ATOM 133 O SLV 45 1.954 3.838 18.101 1.00 0.00 +ATOM 134 H SLV 45 2.275 3.088 18.615 1.00 0.00 +ATOM 135 H1 SLV 45 2.414 4.639 18.375 1.00 0.00 +ATOM 136 O SLV 46 13.419 16.597 3.815 1.00 0.00 +ATOM 137 H SLV 46 12.789 16.510 3.076 1.00 0.00 +ATOM 138 H1 SLV 46 13.330 15.768 4.329 1.00 0.00 +ATOM 139 O SLV 47 6.743 20.893 16.982 1.00 0.00 +ATOM 140 H SLV 47 7.048 20.663 16.079 1.00 0.00 +ATOM 141 H1 SLV 47 5.832 20.550 17.067 1.00 0.00 +ATOM 142 O SLV 48 12.927 11.861 4.504 1.00 0.00 +ATOM 143 H SLV 48 13.526 11.736 3.741 1.00 0.00 +ATOM 144 H1 SLV 48 13.305 11.387 5.279 1.00 0.00 +ATOM 145 O SLV 49 16.881 12.085 18.111 1.00 0.00 +ATOM 146 H SLV 49 17.459 12.843 17.879 1.00 0.00 +ATOM 147 H1 SLV 49 17.449 11.403 18.542 1.00 0.00 +ATOM 148 O SLV 50 9.295 19.852 19.458 1.00 0.00 +ATOM 149 H SLV 50 8.384 20.089 19.699 1.00 0.00 +ATOM 150 H1 SLV 50 9.304 19.678 18.502 1.00 0.00 +ATOM 151 O SLV 51 0.742 2.482 5.852 1.00 0.00 +ATOM 152 H SLV 51 1.403 1.783 5.643 1.00 0.00 +ATOM 153 H1 SLV 51 0.816 2.667 6.813 1.00 0.00 +ATOM 154 O SLV 52 16.599 19.465 9.198 1.00 0.00 +ATOM 155 H SLV 52 16.636 19.212 8.267 1.00 0.00 +ATOM 156 H1 SLV 52 15.669 19.678 9.423 1.00 0.00 +ATOM 157 O SLV 53 10.161 21.070 2.559 1.00 0.00 +ATOM 158 H SLV 53 10.168 0.510 1.972 1.00 0.00 +ATOM 159 H1 SLV 53 9.414 21.127 3.205 1.00 0.00 +ATOM 160 O SLV 54 14.414 1.075 14.588 1.00 0.00 +ATOM 161 H SLV 54 14.949 0.504 14.008 1.00 0.00 +ATOM 162 H1 SLV 54 13.827 1.620 14.033 1.00 0.00 +ATOM 163 O SLV 55 18.814 16.423 19.256 1.00 0.00 +ATOM 164 H SLV 55 19.346 15.721 19.709 1.00 0.00 +ATOM 165 H1 SLV 55 19.455 17.131 19.018 1.00 0.00 +ATOM 166 O SLV 56 2.454 7.132 10.160 1.00 0.00 +ATOM 167 H SLV 56 1.617 7.292 10.633 1.00 0.00 +ATOM 168 H1 SLV 56 2.560 6.173 10.090 1.00 0.00 +ATOM 169 O SLV 57 17.646 12.599 12.448 1.00 0.00 +ATOM 170 H SLV 57 16.696 12.725 12.640 1.00 0.00 +ATOM 171 H1 SLV 57 18.103 13.285 12.964 1.00 0.00 +ATOM 172 O SLV 58 1.791 0.211 20.417 1.00 0.00 +ATOM 173 H SLV 58 1.321 0.184 19.561 1.00 0.00 +ATOM 174 H1 SLV 58 1.115 0.409 21.099 1.00 0.00 +ATOM 175 O SLV 59 10.652 10.857 6.604 1.00 0.00 +ATOM 176 H SLV 59 11.608 10.809 6.807 1.00 0.00 +ATOM 177 H1 SLV 59 10.584 11.114 5.657 1.00 0.00 +ATOM 178 O SLV 60 6.272 16.868 16.836 1.00 0.00 +ATOM 179 H SLV 60 6.616 16.625 17.713 1.00 0.00 +ATOM 180 H1 SLV 60 6.081 16.036 16.355 1.00 0.00 +ATOM 181 O SLV 61 2.593 6.727 6.958 1.00 0.00 +ATOM 182 H SLV 61 1.827 7.281 7.215 1.00 0.00 +ATOM 183 H1 SLV 61 2.227 6.070 6.338 1.00 0.00 +ATOM 184 O SLV 62 19.965 18.824 8.465 1.00 0.00 +ATOM 185 H SLV 62 20.902 18.697 8.696 1.00 0.00 +ATOM 186 H1 SLV 62 19.602 19.528 9.043 1.00 0.00 +ATOM 187 O SLV 63 18.793 21.166 11.156 1.00 0.00 +ATOM 188 H SLV 63 18.874 0.247 12.022 1.00 0.00 +ATOM 189 H1 SLV 63 19.651 20.794 10.893 1.00 0.00 +ATOM 190 O SLV 64 2.461 9.353 13.059 1.00 0.00 +ATOM 191 H SLV 64 2.262 10.020 12.375 1.00 0.00 +ATOM 192 H1 SLV 64 3.393 9.085 12.913 1.00 0.00 +ATOM 193 O SLV 65 10.511 3.828 6.953 1.00 0.00 +ATOM 194 H SLV 65 11.360 3.903 7.418 1.00 0.00 +ATOM 195 H1 SLV 65 9.865 3.552 7.608 1.00 0.00 +ATOM 196 O SLV 66 4.030 16.235 6.499 1.00 0.00 +ATOM 197 H SLV 66 3.274 16.138 5.903 1.00 0.00 +ATOM 198 H1 SLV 66 3.869 17.045 7.005 1.00 0.00 +ATOM 199 O SLV 67 14.412 12.429 0.452 1.00 0.00 +ATOM 200 H SLV 67 14.260 12.698 20.851 1.00 0.00 +ATOM 201 H1 SLV 67 14.697 11.458 0.323 1.00 0.00 +ATOM 202 O SLV 68 2.592 0.908 17.606 1.00 0.00 +ATOM 203 H SLV 68 2.558 21.345 17.281 1.00 0.00 +ATOM 204 H1 SLV 68 3.392 0.962 18.150 1.00 0.00 +ATOM 205 O SLV 69 10.426 3.857 13.304 1.00 0.00 +ATOM 206 H SLV 69 10.385 3.224 14.026 1.00 0.00 +ATOM 207 H1 SLV 69 9.819 4.552 13.596 1.00 0.00 +ATOM 208 O SLV 70 6.337 6.231 13.708 1.00 0.00 +ATOM 209 H SLV 70 6.810 5.806 12.979 1.00 0.00 +ATOM 210 H1 SLV 70 5.402 6.073 13.529 1.00 0.00 +ATOM 211 O SLV 71 15.329 0.420 11.745 1.00 0.00 +ATOM 212 H SLV 71 15.828 0.232 10.936 1.00 0.00 +ATOM 213 H1 SLV 71 14.405 0.241 11.484 1.00 0.00 +ATOM 214 O SLV 72 19.621 8.021 0.389 1.00 0.00 +ATOM 215 H SLV 72 19.670 8.205 20.780 1.00 0.00 +ATOM 216 H1 SLV 72 19.919 7.095 0.539 1.00 0.00 +ATOM 217 O SLV 73 0.717 21.009 10.023 1.00 0.00 +ATOM 218 H SLV 73 1.266 20.642 10.720 1.00 0.00 +ATOM 219 H1 SLV 73 0.690 0.624 10.078 1.00 0.00 +ATOM 220 O SLV 74 21.214 4.062 12.277 1.00 0.00 +ATOM 221 H SLV 74 20.341 4.256 11.887 1.00 0.00 +ATOM 222 H1 SLV 74 0.510 3.998 11.568 1.00 0.00 +ATOM 223 O SLV 75 6.453 20.533 13.374 1.00 0.00 +ATOM 224 H SLV 75 6.936 20.547 12.535 1.00 0.00 +ATOM 225 H1 SLV 75 5.535 20.327 13.136 1.00 0.00 +ATOM 226 O SLV 76 19.381 10.593 9.874 1.00 0.00 +ATOM 227 H SLV 76 18.545 10.096 9.843 1.00 0.00 +ATOM 228 H1 SLV 76 19.189 11.287 10.524 1.00 0.00 +ATOM 229 O SLV 77 14.183 15.979 15.007 1.00 0.00 +ATOM 230 H SLV 77 14.486 15.361 15.700 1.00 0.00 +ATOM 231 H1 SLV 77 13.265 15.722 14.836 1.00 0.00 +ATOM 232 O SLV 78 19.433 2.784 14.418 1.00 0.00 +ATOM 233 H SLV 78 19.650 2.501 13.512 1.00 0.00 +ATOM 234 H1 SLV 78 20.250 3.201 14.741 1.00 0.00 +ATOM 235 O SLV 79 0.111 14.159 11.567 1.00 0.00 +ATOM 236 H SLV 79 0.215 13.631 12.369 1.00 0.00 +ATOM 237 H1 SLV 79 20.699 14.749 11.667 1.00 0.00 +ATOM 238 O SLV 80 1.773 3.151 3.418 1.00 0.00 +ATOM 239 H SLV 80 0.842 2.951 3.201 1.00 0.00 +ATOM 240 H1 SLV 80 1.733 3.448 4.340 1.00 0.00 +ATOM 241 O SLV 81 7.218 10.509 5.700 1.00 0.00 +ATOM 242 H SLV 81 6.722 10.223 4.911 1.00 0.00 +ATOM 243 H1 SLV 81 6.922 9.896 6.394 1.00 0.00 +ATOM 244 O SLV 82 3.893 15.326 1.606 1.00 0.00 +ATOM 245 H SLV 82 3.843 14.845 2.454 1.00 0.00 +ATOM 246 H1 SLV 82 4.657 15.926 1.691 1.00 0.00 +ATOM 247 O SLV 83 4.968 7.149 17.447 1.00 0.00 +ATOM 248 H SLV 83 4.280 7.318 18.098 1.00 0.00 +ATOM 249 H1 SLV 83 5.359 6.275 17.537 1.00 0.00 +ATOM 250 O SLV 84 17.851 5.559 11.232 1.00 0.00 +ATOM 251 H SLV 84 18.225 4.672 11.355 1.00 0.00 +ATOM 252 H1 SLV 84 17.103 5.579 11.851 1.00 0.00 +ATOM 253 O SLV 85 9.139 1.595 4.865 1.00 0.00 +ATOM 254 H SLV 85 9.201 2.566 4.946 1.00 0.00 +ATOM 255 H1 SLV 85 8.210 1.336 4.966 1.00 0.00 +ATOM 256 O SLV 86 10.569 18.560 5.205 1.00 0.00 +ATOM 257 H SLV 86 10.079 19.271 5.650 1.00 0.00 +ATOM 258 H1 SLV 86 11.503 18.767 5.375 1.00 0.00 +ATOM 259 O SLV 87 18.415 13.065 4.180 1.00 0.00 +ATOM 260 H SLV 87 17.951 13.797 4.625 1.00 0.00 +ATOM 261 H1 SLV 87 18.793 13.410 3.359 1.00 0.00 +ATOM 262 O SLV 88 16.873 3.849 9.034 1.00 0.00 +ATOM 263 H SLV 88 16.929 4.493 9.756 1.00 0.00 +ATOM 264 H1 SLV 88 15.933 3.591 8.988 1.00 0.00 +ATOM 265 O SLV 89 14.711 5.782 11.374 1.00 0.00 +ATOM 266 H SLV 89 13.852 6.178 11.069 1.00 0.00 +ATOM 267 H1 SLV 89 14.753 6.126 12.300 1.00 0.00 +ATOM 268 O SLV 90 7.939 4.795 11.617 1.00 0.00 +ATOM 269 H SLV 90 8.662 5.452 11.750 1.00 0.00 +ATOM 270 H1 SLV 90 8.322 4.134 10.995 1.00 0.00 +ATOM 271 O SLV 91 17.082 7.552 17.072 1.00 0.00 +ATOM 272 H SLV 91 17.489 8.334 17.492 1.00 0.00 +ATOM 273 H1 SLV 91 17.354 7.570 16.129 1.00 0.00 +ATOM 274 O SLV 92 9.237 1.992 18.463 1.00 0.00 +ATOM 275 H SLV 92 10.131 2.333 18.678 1.00 0.00 +ATOM 276 H1 SLV 92 9.332 1.047 18.208 1.00 0.00 +ATOM 277 O SLV 93 7.116 13.318 1.398 1.00 0.00 +ATOM 278 H SLV 93 7.581 12.455 1.316 1.00 0.00 +ATOM 279 H1 SLV 93 7.320 13.678 2.293 1.00 0.00 +ATOM 280 O SLV 94 2.670 11.278 1.036 1.00 0.00 +ATOM 281 H SLV 94 2.121 10.689 0.577 1.00 0.00 +ATOM 282 H1 SLV 94 3.431 11.008 0.532 1.00 0.00 +ATOM 283 O SLV 95 8.426 7.666 7.936 1.00 0.00 +ATOM 284 H SLV 95 7.915 7.336 8.712 1.00 0.00 +ATOM 285 H1 SLV 95 7.814 8.124 7.322 1.00 0.00 +ATOM 286 O SLV 96 18.308 0.027 17.000 1.00 0.00 +ATOM 287 H SLV 96 18.417 0.951 17.277 1.00 0.00 +ATOM 288 H1 SLV 96 18.598 21.335 16.073 1.00 0.00 +ATOM 289 O SLV 97 5.678 13.363 6.376 1.00 0.00 +ATOM 290 H SLV 97 5.782 12.406 6.245 1.00 0.00 +ATOM 291 H1 SLV 97 5.495 13.532 7.306 1.00 0.00 +ATOM 292 O SLV 98 18.725 6.623 8.727 1.00 0.00 +ATOM 293 H SLV 98 19.566 7.076 8.593 1.00 0.00 +ATOM 294 H1 SLV 98 18.883 5.814 9.234 1.00 0.00 +ATOM 295 O SLV 99 11.016 13.497 8.409 1.00 0.00 +ATOM 296 H SLV 99 10.421 13.262 9.156 1.00 0.00 +ATOM 297 H1 SLV 99 11.884 13.774 8.777 1.00 0.00 +ATOM 298 O SLV 100 17.617 14.097 7.583 1.00 0.00 +ATOM 299 H SLV 100 17.355 13.538 6.797 1.00 0.00 +ATOM 300 H1 SLV 100 16.814 14.173 8.182 1.00 0.00 +ATOM 301 C URA 101 18.361 17.663 5.338 1.00 0.00 +ATOM 302 O URA 101 17.747 17.328 6.333 1.00 0.00 +ATOM 303 N URA 101 19.099 18.797 5.439 1.00 0.00 +ATOM 304 N1 URA 101 17.873 17.410 4.064 1.00 0.00 +ATOM 305 H URA 101 19.161 19.257 6.353 1.00 0.00 +ATOM 306 H1 URA 101 19.448 19.239 4.614 1.00 0.00 +ATOM 307 H2 URA 101 16.876 17.370 3.917 1.00 0.00 +ATOM 308 H3 URA 101 18.495 17.446 3.265 1.00 0.00 +ATOM 309 C URA 102 0.822 13.319 7.483 1.00 0.00 +ATOM 310 O URA 102 1.431 12.456 6.814 1.00 0.00 +ATOM 311 N URA 102 0.061 12.961 8.592 1.00 0.00 +ATOM 312 N1 URA 102 0.438 14.549 6.866 1.00 0.00 +ATOM 313 H URA 102 21.003 13.693 9.152 1.00 0.00 +ATOM 314 H1 URA 102 21.311 11.988 8.832 1.00 0.00 +ATOM 315 H2 URA 102 0.519 14.583 5.855 1.00 0.00 +ATOM 316 H3 URA 102 21.317 15.267 7.380 1.00 0.00 +ATOM 317 C URA 103 15.200 6.735 7.291 1.00 0.00 +ATOM 318 O URA 103 14.457 7.129 6.399 1.00 0.00 +ATOM 319 N URA 103 14.668 6.012 8.376 1.00 0.00 +ATOM 320 N1 URA 103 16.356 7.476 7.531 1.00 0.00 +ATOM 321 H URA 103 13.989 5.288 8.195 1.00 0.00 +ATOM 322 H1 URA 103 15.127 6.036 9.284 1.00 0.00 +ATOM 323 H2 URA 103 16.523 8.252 6.901 1.00 0.00 +ATOM 324 H3 URA 103 17.181 7.077 7.974 1.00 0.00 +ATOM 325 C URA 104 12.192 5.649 3.370 1.00 0.00 +ATOM 326 O URA 104 12.119 4.579 2.807 1.00 0.00 +ATOM 327 N URA 104 11.099 6.389 3.612 1.00 0.00 +ATOM 328 N1 URA 104 13.441 5.986 3.841 1.00 0.00 +ATOM 329 H URA 104 10.140 6.050 3.436 1.00 0.00 +ATOM 330 H1 URA 104 11.196 7.370 3.793 1.00 0.00 +ATOM 331 H2 URA 104 14.200 5.477 3.384 1.00 0.00 +ATOM 332 H3 URA 104 13.527 6.763 4.476 1.00 0.00 +ATOM 333 C URA 105 10.150 7.555 11.162 1.00 0.00 +ATOM 334 O URA 105 10.145 6.743 12.098 1.00 0.00 +ATOM 335 N URA 105 9.913 8.871 11.336 1.00 0.00 +ATOM 336 N1 URA 105 10.441 7.114 9.894 1.00 0.00 +ATOM 337 H URA 105 9.464 9.035 12.219 1.00 0.00 +ATOM 338 H1 URA 105 10.248 9.602 10.693 1.00 0.00 +ATOM 339 H2 URA 105 11.007 6.280 9.689 1.00 0.00 +ATOM 340 H3 URA 105 10.082 7.672 9.144 1.00 0.00 +ATOM 341 C URA 106 14.663 2.725 5.398 1.00 0.00 +ATOM 342 O URA 106 14.990 1.835 6.153 1.00 0.00 +ATOM 343 N URA 106 13.683 2.467 4.502 1.00 0.00 +ATOM 344 N1 URA 106 15.035 4.060 5.589 1.00 0.00 +ATOM 345 H URA 106 13.261 1.548 4.472 1.00 0.00 +ATOM 346 H1 URA 106 13.392 3.101 3.767 1.00 0.00 +ATOM 347 H2 URA 106 15.419 4.392 6.465 1.00 0.00 +ATOM 348 H3 URA 106 14.585 4.732 4.980 1.00 0.00 +ATOM 349 C URA 107 12.860 7.326 14.511 1.00 0.00 +ATOM 350 O URA 107 13.307 7.573 13.388 1.00 0.00 +ATOM 351 N URA 107 11.477 7.375 14.671 1.00 0.00 +ATOM 352 N1 URA 107 13.661 7.091 15.670 1.00 0.00 +ATOM 353 H URA 107 10.907 7.486 13.828 1.00 0.00 +ATOM 354 H1 URA 107 11.089 7.139 15.577 1.00 0.00 +ATOM 355 H2 URA 107 14.630 7.361 15.637 1.00 0.00 +ATOM 356 H3 URA 107 13.422 6.406 16.379 1.00 0.00 +ATOM 357 C URA 108 21.073 8.804 7.602 1.00 0.00 +ATOM 358 O URA 108 21.183 7.608 7.548 1.00 0.00 +ATOM 359 N URA 108 20.507 9.365 6.511 1.00 0.00 +ATOM 360 N1 URA 108 0.868 9.511 7.995 1.00 0.00 +ATOM 361 H URA 108 19.703 8.912 6.092 1.00 0.00 +ATOM 362 H1 URA 108 20.843 10.263 6.190 1.00 0.00 +ATOM 363 H2 URA 108 1.286 9.128 8.822 1.00 0.00 +ATOM 364 H3 URA 108 1.370 10.152 7.370 1.00 0.00 +ATOM 365 C URA 109 4.522 6.044 0.117 1.00 0.00 +ATOM 366 O URA 109 3.905 7.020 21.113 1.00 0.00 +ATOM 367 N URA 109 3.890 4.879 0.461 1.00 0.00 +ATOM 368 N1 URA 109 5.808 5.950 20.915 1.00 0.00 +ATOM 369 H URA 109 2.865 4.955 0.430 1.00 0.00 +ATOM 370 H1 URA 109 4.381 4.171 0.985 1.00 0.00 +ATOM 371 H2 URA 109 6.127 6.851 20.530 1.00 0.00 +ATOM 372 H3 URA 109 6.384 5.210 21.230 1.00 0.00 +ATOM 373 N AMK 110 7.528 15.605 3.905 1.00 0.00 +ATOM 374 H AMK 110 8.385 15.281 4.350 1.00 0.00 +ATOM 375 H1 AMK 110 7.552 16.610 4.005 1.00 0.00 +ATOM 376 H2 AMK 110 6.759 15.369 4.525 1.00 0.00 +ATOM 377 N AMK 111 11.465 8.798 1.643 1.00 0.00 +ATOM 378 H AMK 111 11.685 9.618 1.087 1.00 0.00 +ATOM 379 H1 AMK 111 12.288 8.658 2.219 1.00 0.00 +ATOM 380 H2 AMK 111 11.515 8.041 0.983 1.00 0.00 +ATOM 381 N AMK 112 0.697 14.094 2.327 1.00 0.00 +ATOM 382 H AMK 112 0.708 15.109 2.251 1.00 0.00 +ATOM 383 H1 AMK 112 1.662 13.791 2.452 1.00 0.00 +ATOM 384 H2 AMK 112 0.363 13.699 1.444 1.00 0.00 +ATOM 385 N AMK 113 6.762 19.100 8.213 1.00 0.00 +ATOM 386 H AMK 113 6.734 18.146 7.819 1.00 0.00 +ATOM 387 H1 AMK 113 7.646 19.513 7.830 1.00 0.00 +ATOM 388 H2 AMK 113 6.993 18.839 9.173 1.00 0.00 +ATOM 389 N AMK 114 14.129 12.069 8.242 1.00 0.00 +ATOM 390 H AMK 114 14.883 12.508 8.798 1.00 0.00 +ATOM 391 H1 AMK 114 14.048 12.641 7.394 1.00 0.00 +ATOM 392 H2 AMK 114 13.260 12.247 8.738 1.00 0.00 +ATOM 393 N AMK 115 0.121 5.852 4.990 1.00 0.00 +ATOM 394 H AMK 115 0.992 6.240 4.602 1.00 0.00 +ATOM 395 H1 AMK 115 20.741 6.283 4.400 1.00 0.00 +ATOM 396 H2 AMK 115 21.342 6.280 5.919 1.00 0.00 +ATOM 397 N AMK 116 2.462 18.197 17.172 1.00 0.00 +ATOM 398 H AMK 116 2.833 17.386 17.649 1.00 0.00 +ATOM 399 H1 AMK 116 3.094 18.932 17.453 1.00 0.00 +ATOM 400 H2 AMK 116 1.548 18.330 17.594 1.00 0.00 +ATOM 401 N AMK 117 10.020 20.120 15.087 1.00 0.00 +ATOM 402 H AMK 117 10.795 19.822 15.665 1.00 0.00 +ATOM 403 H1 AMK 117 9.440 20.574 15.778 1.00 0.00 +ATOM 404 H2 AMK 117 9.528 19.255 14.872 1.00 0.00 +ATOM 405 N AMK 118 20.534 18.926 18.566 1.00 0.00 +ATOM 406 H AMK 118 20.226 18.883 19.527 1.00 0.00 +ATOM 407 H1 AMK 118 0.085 18.465 18.579 1.00 0.00 +ATOM 408 H2 AMK 118 20.759 19.886 18.315 1.00 0.00 +ATOM 409 N AMK 119 2.490 5.463 14.493 1.00 0.00 +ATOM 410 H AMK 119 2.487 6.119 13.716 1.00 0.00 +ATOM 411 H1 AMK 119 3.423 5.449 14.896 1.00 0.00 +ATOM 412 H2 AMK 119 2.332 4.541 14.095 1.00 0.00 +ATOM 413 N AMK 120 21.297 4.626 1.258 1.00 0.00 +ATOM 414 H AMK 120 0.938 4.773 1.479 1.00 0.00 +ATOM 415 H1 AMK 120 21.173 3.613 1.085 1.00 0.00 +ATOM 416 H2 AMK 120 21.065 5.166 0.426 1.00 0.00 +ATOM 417 N AMK 121 15.114 3.659 1.533 1.00 0.00 +ATOM 418 H AMK 121 14.101 3.674 1.374 1.00 0.00 +ATOM 419 H1 AMK 121 15.579 3.855 0.645 1.00 0.00 +ATOM 420 H2 AMK 121 15.288 2.662 1.711 1.00 0.00 +ATOM 421 N AMK 122 7.655 9.905 1.302 1.00 0.00 +ATOM 422 H AMK 122 7.186 9.060 1.022 1.00 0.00 +ATOM 423 H1 AMK 122 7.047 10.352 1.962 1.00 0.00 +ATOM 424 H2 AMK 122 7.635 10.522 0.505 1.00 0.00 +ATOM 425 N AMK 123 17.982 7.569 4.801 1.00 0.00 +ATOM 426 H AMK 123 17.848 6.576 4.613 1.00 0.00 +ATOM 427 H1 AMK 123 17.961 7.650 5.812 1.00 0.00 +ATOM 428 H2 AMK 123 17.108 8.008 4.537 1.00 0.00 +ATOM 429 N AMK 124 17.352 6.142 20.732 1.00 0.00 +ATOM 430 H AMK 124 17.985 5.551 20.140 1.00 0.00 +ATOM 431 H1 AMK 124 17.748 7.103 20.681 1.00 0.00 +ATOM 432 H2 AMK 124 17.509 5.929 0.391 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 2.00000 step= 4000 +REMARK THIS IS A SIMULATION BOX +CRYST1 21.353 21.353 21.353 90.00 90.00 90.00 P 1 1 +MODEL 9 +ATOM 1 O SLV 1 0.816 13.147 17.671 1.00 0.00 +ATOM 2 H SLV 1 0.421 13.790 18.278 1.00 0.00 +ATOM 3 H1 SLV 1 0.086 12.969 17.057 1.00 0.00 +ATOM 4 O SLV 2 0.176 20.901 0.599 1.00 0.00 +ATOM 5 H SLV 2 0.633 20.203 0.099 1.00 0.00 +ATOM 6 H1 SLV 2 0.813 21.203 1.281 1.00 0.00 +ATOM 7 O SLV 3 14.451 16.718 6.316 1.00 0.00 +ATOM 8 H SLV 3 15.166 17.316 6.139 1.00 0.00 +ATOM 9 H1 SLV 3 13.698 17.325 6.306 1.00 0.00 +ATOM 10 O SLV 4 8.920 7.283 16.934 1.00 0.00 +ATOM 11 H SLV 4 8.283 8.001 17.132 1.00 0.00 +ATOM 12 H1 SLV 4 8.942 7.128 15.959 1.00 0.00 +ATOM 13 O SLV 5 11.605 1.776 19.479 1.00 0.00 +ATOM 14 H SLV 5 12.028 1.333 20.217 1.00 0.00 +ATOM 15 H1 SLV 5 11.345 2.605 19.884 1.00 0.00 +ATOM 16 O SLV 6 17.657 21.013 6.674 1.00 0.00 +ATOM 17 H SLV 6 18.330 0.362 6.552 1.00 0.00 +ATOM 18 H1 SLV 6 16.877 0.106 6.290 1.00 0.00 +ATOM 19 O SLV 7 10.888 17.662 10.230 1.00 0.00 +ATOM 20 H SLV 7 11.478 17.250 10.898 1.00 0.00 +ATOM 21 H1 SLV 7 10.609 18.483 10.691 1.00 0.00 +ATOM 22 O SLV 8 2.503 15.936 10.851 1.00 0.00 +ATOM 23 H SLV 8 3.230 15.386 11.167 1.00 0.00 +ATOM 24 H1 SLV 8 2.346 15.574 9.974 1.00 0.00 +ATOM 25 O SLV 9 6.959 14.644 9.951 1.00 0.00 +ATOM 26 H SLV 9 7.359 15.490 9.712 1.00 0.00 +ATOM 27 H1 SLV 9 7.695 14.009 9.952 1.00 0.00 +ATOM 28 O SLV 10 17.855 11.232 20.562 1.00 0.00 +ATOM 29 H SLV 10 18.323 11.882 20.006 1.00 0.00 +ATOM 30 H1 SLV 10 17.239 11.755 21.107 1.00 0.00 +ATOM 31 O SLV 11 14.948 19.753 4.978 1.00 0.00 +ATOM 32 H SLV 11 14.969 20.582 5.491 1.00 0.00 +ATOM 33 H1 SLV 11 14.009 19.592 4.834 1.00 0.00 +ATOM 34 O SLV 12 10.188 17.858 18.866 1.00 0.00 +ATOM 35 H SLV 12 10.074 18.579 19.499 1.00 0.00 +ATOM 36 H1 SLV 12 11.102 17.999 18.457 1.00 0.00 +ATOM 37 O SLV 13 1.759 16.810 20.660 1.00 0.00 +ATOM 38 H SLV 13 1.277 17.165 0.077 1.00 0.00 +ATOM 39 H1 SLV 13 2.207 15.986 20.919 1.00 0.00 +ATOM 40 O SLV 14 1.047 4.103 8.768 1.00 0.00 +ATOM 41 H SLV 14 0.986 5.000 8.409 1.00 0.00 +ATOM 42 H1 SLV 14 1.965 3.808 8.625 1.00 0.00 +ATOM 43 O SLV 15 17.153 10.478 2.472 1.00 0.00 +ATOM 44 H SLV 15 17.827 9.946 1.997 1.00 0.00 +ATOM 45 H1 SLV 15 17.246 11.348 2.030 1.00 0.00 +ATOM 46 O SLV 16 18.033 16.345 9.885 1.00 0.00 +ATOM 47 H SLV 16 17.209 16.863 9.793 1.00 0.00 +ATOM 48 H1 SLV 16 18.790 16.957 9.913 1.00 0.00 +ATOM 49 O SLV 17 6.639 2.296 20.444 1.00 0.00 +ATOM 50 H SLV 17 7.581 2.057 20.549 1.00 0.00 +ATOM 51 H1 SLV 17 6.623 2.889 19.663 1.00 0.00 +ATOM 52 O SLV 18 15.152 15.523 18.980 1.00 0.00 +ATOM 53 H SLV 18 15.193 16.489 18.865 1.00 0.00 +ATOM 54 H1 SLV 18 15.923 15.134 18.541 1.00 0.00 +ATOM 55 O SLV 19 1.048 19.193 16.265 1.00 0.00 +ATOM 56 H SLV 19 1.845 19.745 16.459 1.00 0.00 +ATOM 57 H1 SLV 19 1.313 18.621 15.504 1.00 0.00 +ATOM 58 O SLV 20 17.575 20.465 13.812 1.00 0.00 +ATOM 59 H SLV 20 16.860 20.630 13.158 1.00 0.00 +ATOM 60 H1 SLV 20 18.384 20.638 13.311 1.00 0.00 +ATOM 61 O SLV 21 8.116 1.088 11.253 1.00 0.00 +ATOM 62 H SLV 21 8.961 0.604 11.339 1.00 0.00 +ATOM 63 H1 SLV 21 8.361 1.996 11.534 1.00 0.00 +ATOM 64 O SLV 22 17.591 19.799 20.286 1.00 0.00 +ATOM 65 H SLV 22 18.315 20.454 20.279 1.00 0.00 +ATOM 66 H1 SLV 22 17.830 19.117 19.637 1.00 0.00 +ATOM 67 O SLV 23 15.217 15.504 10.014 1.00 0.00 +ATOM 68 H SLV 23 16.126 15.553 9.693 1.00 0.00 +ATOM 69 H1 SLV 23 14.809 14.618 9.888 1.00 0.00 +ATOM 70 O SLV 24 5.607 8.721 6.594 1.00 0.00 +ATOM 71 H SLV 24 5.530 8.267 7.449 1.00 0.00 +ATOM 72 H1 SLV 24 4.742 8.969 6.204 1.00 0.00 +ATOM 73 O SLV 25 14.223 4.764 16.954 1.00 0.00 +ATOM 74 H SLV 25 14.421 4.840 17.922 1.00 0.00 +ATOM 75 H1 SLV 25 13.515 5.429 16.742 1.00 0.00 +ATOM 76 O SLV 26 11.434 5.169 18.442 1.00 0.00 +ATOM 77 H SLV 26 10.856 5.921 18.501 1.00 0.00 +ATOM 78 H1 SLV 26 12.238 5.488 18.069 1.00 0.00 +ATOM 79 O SLV 27 5.704 21.290 4.718 1.00 0.00 +ATOM 80 H SLV 27 4.783 20.995 4.652 1.00 0.00 +ATOM 81 H1 SLV 27 5.945 0.322 3.852 1.00 0.00 +ATOM 82 O SLV 28 9.512 16.622 2.135 1.00 0.00 +ATOM 83 H SLV 28 9.756 17.499 1.775 1.00 0.00 +ATOM 84 H1 SLV 28 10.279 16.100 1.817 1.00 0.00 +ATOM 85 O SLV 29 2.259 6.844 3.140 1.00 0.00 +ATOM 86 H SLV 29 2.602 6.392 2.343 1.00 0.00 +ATOM 87 H1 SLV 29 1.919 6.167 3.762 1.00 0.00 +ATOM 88 O SLV 30 11.264 3.462 9.839 1.00 0.00 +ATOM 89 H SLV 30 10.630 4.148 9.995 1.00 0.00 +ATOM 90 H1 SLV 30 12.135 3.709 10.122 1.00 0.00 +ATOM 91 O SLV 31 13.718 19.934 7.924 1.00 0.00 +ATOM 92 H SLV 31 14.596 20.306 8.120 1.00 0.00 +ATOM 93 H1 SLV 31 13.170 20.712 7.715 1.00 0.00 +ATOM 94 O SLV 32 3.134 12.590 8.942 1.00 0.00 +ATOM 95 H SLV 32 3.602 13.131 9.614 1.00 0.00 +ATOM 96 H1 SLV 32 3.586 12.715 8.086 1.00 0.00 +ATOM 97 O SLV 33 1.035 7.299 19.278 1.00 0.00 +ATOM 98 H SLV 33 1.944 7.627 19.375 1.00 0.00 +ATOM 99 H1 SLV 33 0.792 6.939 20.165 1.00 0.00 +ATOM 100 O SLV 34 3.078 13.655 4.444 1.00 0.00 +ATOM 101 H SLV 34 2.262 13.140 4.355 1.00 0.00 +ATOM 102 H1 SLV 34 3.212 13.820 5.395 1.00 0.00 +ATOM 103 O SLV 35 16.131 9.416 11.195 1.00 0.00 +ATOM 104 H SLV 35 16.391 10.107 11.839 1.00 0.00 +ATOM 105 H1 SLV 35 15.784 8.636 11.674 1.00 0.00 +ATOM 106 O SLV 36 13.404 20.718 18.656 1.00 0.00 +ATOM 107 H SLV 36 13.200 20.819 19.612 1.00 0.00 +ATOM 108 H1 SLV 36 12.616 20.393 18.193 1.00 0.00 +ATOM 109 O SLV 37 13.447 10.348 19.233 1.00 0.00 +ATOM 110 H SLV 37 13.784 11.260 19.254 1.00 0.00 +ATOM 111 H1 SLV 37 12.844 10.330 20.002 1.00 0.00 +ATOM 112 O SLV 38 13.266 16.716 21.299 1.00 0.00 +ATOM 113 H SLV 38 12.898 15.912 20.866 1.00 0.00 +ATOM 114 H1 SLV 38 13.470 16.471 0.876 1.00 0.00 +ATOM 115 O SLV 39 5.508 11.399 16.841 1.00 0.00 +ATOM 116 H SLV 39 4.734 11.964 16.951 1.00 0.00 +ATOM 117 H1 SLV 39 5.593 11.377 15.872 1.00 0.00 +ATOM 118 O SLV 40 6.242 17.172 19.587 1.00 0.00 +ATOM 119 H SLV 40 6.002 16.341 20.020 1.00 0.00 +ATOM 120 H1 SLV 40 6.869 17.554 20.226 1.00 0.00 +ATOM 121 O SLV 41 12.089 20.792 11.988 1.00 0.00 +ATOM 122 H SLV 41 12.632 0.158 12.354 1.00 0.00 +ATOM 123 H1 SLV 41 11.749 20.365 12.797 1.00 0.00 +ATOM 124 O SLV 42 15.998 2.880 19.612 1.00 0.00 +ATOM 125 H SLV 42 16.026 2.585 18.679 1.00 0.00 +ATOM 126 H1 SLV 42 16.395 3.749 19.667 1.00 0.00 +ATOM 127 O SLV 43 14.227 2.129 8.764 1.00 0.00 +ATOM 128 H SLV 43 14.246 1.880 7.825 1.00 0.00 +ATOM 129 H1 SLV 43 14.272 3.090 8.836 1.00 0.00 +ATOM 130 O SLV 44 14.941 12.820 12.199 1.00 0.00 +ATOM 131 H SLV 44 14.964 11.850 12.112 1.00 0.00 +ATOM 132 H1 SLV 44 14.042 13.090 11.926 1.00 0.00 +ATOM 133 O SLV 45 2.839 4.563 17.892 1.00 0.00 +ATOM 134 H SLV 45 2.351 4.968 18.643 1.00 0.00 +ATOM 135 H1 SLV 45 2.946 5.276 17.230 1.00 0.00 +ATOM 136 O SLV 46 12.685 14.681 4.758 1.00 0.00 +ATOM 137 H SLV 46 12.875 13.915 4.187 1.00 0.00 +ATOM 138 H1 SLV 46 12.872 15.478 4.243 1.00 0.00 +ATOM 139 O SLV 47 7.915 19.360 18.214 1.00 0.00 +ATOM 140 H SLV 47 7.409 19.851 17.516 1.00 0.00 +ATOM 141 H1 SLV 47 8.133 18.438 17.936 1.00 0.00 +ATOM 142 O SLV 48 12.772 11.832 3.608 1.00 0.00 +ATOM 143 H SLV 48 12.275 10.996 3.543 1.00 0.00 +ATOM 144 H1 SLV 48 12.345 12.358 4.315 1.00 0.00 +ATOM 145 O SLV 49 16.004 11.836 17.817 1.00 0.00 +ATOM 146 H SLV 49 16.706 11.503 17.263 1.00 0.00 +ATOM 147 H1 SLV 49 16.064 11.271 18.599 1.00 0.00 +ATOM 148 O SLV 50 9.553 20.816 20.435 1.00 0.00 +ATOM 149 H SLV 50 8.973 0.120 20.003 1.00 0.00 +ATOM 150 H1 SLV 50 10.019 20.357 19.706 1.00 0.00 +ATOM 151 O SLV 51 0.175 1.095 6.177 1.00 0.00 +ATOM 152 H SLV 51 21.009 1.790 6.594 1.00 0.00 +ATOM 153 H1 SLV 51 1.069 1.427 6.073 1.00 0.00 +ATOM 154 O SLV 52 16.506 19.160 9.240 1.00 0.00 +ATOM 155 H SLV 52 16.385 19.901 8.635 1.00 0.00 +ATOM 156 H1 SLV 52 16.725 18.377 8.696 1.00 0.00 +ATOM 157 O SLV 53 10.246 21.167 2.374 1.00 0.00 +ATOM 158 H SLV 53 10.230 0.794 2.496 1.00 0.00 +ATOM 159 H1 SLV 53 10.633 21.084 1.456 1.00 0.00 +ATOM 160 O SLV 54 14.697 0.982 15.602 1.00 0.00 +ATOM 161 H SLV 54 13.759 0.954 15.358 1.00 0.00 +ATOM 162 H1 SLV 54 14.939 0.157 16.059 1.00 0.00 +ATOM 163 O SLV 55 19.491 15.968 18.776 1.00 0.00 +ATOM 164 H SLV 55 20.482 16.039 18.790 1.00 0.00 +ATOM 165 H1 SLV 55 19.169 16.256 19.667 1.00 0.00 +ATOM 166 O SLV 56 2.607 7.481 10.719 1.00 0.00 +ATOM 167 H SLV 56 2.505 7.626 11.675 1.00 0.00 +ATOM 168 H1 SLV 56 1.756 7.655 10.298 1.00 0.00 +ATOM 169 O SLV 57 17.734 13.178 12.915 1.00 0.00 +ATOM 170 H SLV 57 17.441 13.588 12.078 1.00 0.00 +ATOM 171 H1 SLV 57 16.930 12.832 13.346 1.00 0.00 +ATOM 172 O SLV 58 3.533 0.064 21.009 1.00 0.00 +ATOM 173 H SLV 58 2.621 0.199 21.306 1.00 0.00 +ATOM 174 H1 SLV 58 4.130 0.351 0.371 1.00 0.00 +ATOM 175 O SLV 59 12.120 9.937 6.452 1.00 0.00 +ATOM 176 H SLV 59 12.299 10.892 6.425 1.00 0.00 +ATOM 177 H1 SLV 59 12.643 9.536 7.163 1.00 0.00 +ATOM 178 O SLV 60 7.050 15.747 16.482 1.00 0.00 +ATOM 179 H SLV 60 7.820 16.207 16.114 1.00 0.00 +ATOM 180 H1 SLV 60 7.426 14.909 16.820 1.00 0.00 +ATOM 181 O SLV 61 3.408 6.359 6.699 1.00 0.00 +ATOM 182 H SLV 61 4.100 6.127 6.058 1.00 0.00 +ATOM 183 H1 SLV 61 2.545 6.344 6.258 1.00 0.00 +ATOM 184 O SLV 62 19.854 19.528 8.506 1.00 0.00 +ATOM 185 H SLV 62 19.204 20.247 8.378 1.00 0.00 +ATOM 186 H1 SLV 62 19.362 18.694 8.622 1.00 0.00 +ATOM 187 O SLV 63 18.876 0.904 10.170 1.00 0.00 +ATOM 188 H SLV 63 18.209 1.499 10.571 1.00 0.00 +ATOM 189 H1 SLV 63 19.404 0.564 10.922 1.00 0.00 +ATOM 190 O SLV 64 2.796 9.833 12.531 1.00 0.00 +ATOM 191 H SLV 64 1.945 9.395 12.649 1.00 0.00 +ATOM 192 H1 SLV 64 2.560 10.701 12.183 1.00 0.00 +ATOM 193 O SLV 65 10.290 3.292 6.985 1.00 0.00 +ATOM 194 H SLV 65 9.647 2.574 6.762 1.00 0.00 +ATOM 195 H1 SLV 65 10.416 3.248 7.954 1.00 0.00 +ATOM 196 O SLV 66 3.360 17.574 5.108 1.00 0.00 +ATOM 197 H SLV 66 3.888 16.765 5.190 1.00 0.00 +ATOM 198 H1 SLV 66 3.892 18.294 5.483 1.00 0.00 +ATOM 199 O SLV 67 15.496 13.306 1.038 1.00 0.00 +ATOM 200 H SLV 67 15.090 14.214 0.872 1.00 0.00 +ATOM 201 H1 SLV 67 14.835 12.872 1.692 1.00 0.00 +ATOM 202 O SLV 68 3.662 0.688 16.923 1.00 0.00 +ATOM 203 H SLV 68 4.406 0.554 17.534 1.00 0.00 +ATOM 204 H1 SLV 68 2.884 0.606 17.485 1.00 0.00 +ATOM 205 O SLV 69 11.800 4.201 13.189 1.00 0.00 +ATOM 206 H SLV 69 11.524 5.119 13.084 1.00 0.00 +ATOM 207 H1 SLV 69 11.283 3.923 13.961 1.00 0.00 +ATOM 208 O SLV 70 7.331 6.363 13.865 1.00 0.00 +ATOM 209 H SLV 70 7.580 5.454 14.109 1.00 0.00 +ATOM 210 H1 SLV 70 8.158 6.841 13.633 1.00 0.00 +ATOM 211 O SLV 71 15.387 21.279 10.979 1.00 0.00 +ATOM 212 H SLV 71 14.657 0.163 11.577 1.00 0.00 +ATOM 213 H1 SLV 71 15.120 20.439 10.546 1.00 0.00 +ATOM 214 O SLV 72 21.038 8.178 0.365 1.00 0.00 +ATOM 215 H SLV 72 21.166 7.976 1.301 1.00 0.00 +ATOM 216 H1 SLV 72 0.040 9.056 0.165 1.00 0.00 +ATOM 217 O SLV 73 0.702 18.895 11.466 1.00 0.00 +ATOM 218 H SLV 73 0.475 18.091 11.995 1.00 0.00 +ATOM 219 H1 SLV 73 1.273 18.573 10.743 1.00 0.00 +ATOM 220 O SLV 74 20.896 4.578 11.432 1.00 0.00 +ATOM 221 H SLV 74 20.817 4.010 10.619 1.00 0.00 +ATOM 222 H1 SLV 74 0.459 4.494 11.789 1.00 0.00 +ATOM 223 O SLV 75 6.388 0.129 15.540 1.00 0.00 +ATOM 224 H SLV 75 6.244 0.958 15.053 1.00 0.00 +ATOM 225 H1 SLV 75 5.780 20.844 15.126 1.00 0.00 +ATOM 226 O SLV 76 20.130 9.827 9.767 1.00 0.00 +ATOM 227 H SLV 76 19.912 9.533 10.679 1.00 0.00 +ATOM 228 H1 SLV 76 20.362 9.009 9.281 1.00 0.00 +ATOM 229 O SLV 77 13.100 17.844 14.938 1.00 0.00 +ATOM 230 H SLV 77 12.827 17.020 15.424 1.00 0.00 +ATOM 231 H1 SLV 77 13.075 18.595 15.581 1.00 0.00 +ATOM 232 O SLV 78 19.805 1.656 13.428 1.00 0.00 +ATOM 233 H SLV 78 20.238 0.876 13.053 1.00 0.00 +ATOM 234 H1 SLV 78 20.284 1.876 14.237 1.00 0.00 +ATOM 235 O SLV 79 20.510 13.157 11.949 1.00 0.00 +ATOM 236 H SLV 79 20.890 14.039 11.761 1.00 0.00 +ATOM 237 H1 SLV 79 19.538 13.295 11.937 1.00 0.00 +ATOM 238 O SLV 80 3.098 3.889 2.734 1.00 0.00 +ATOM 239 H SLV 80 3.588 4.448 3.365 1.00 0.00 +ATOM 240 H1 SLV 80 2.701 4.509 2.091 1.00 0.00 +ATOM 241 O SLV 81 7.530 11.017 4.769 1.00 0.00 +ATOM 242 H SLV 81 7.038 10.256 5.080 1.00 0.00 +ATOM 243 H1 SLV 81 7.577 10.994 3.799 1.00 0.00 +ATOM 244 O SLV 82 3.698 14.782 1.064 1.00 0.00 +ATOM 245 H SLV 82 4.125 14.178 1.697 1.00 0.00 +ATOM 246 H1 SLV 82 3.217 15.425 1.623 1.00 0.00 +ATOM 247 O SLV 83 5.226 7.773 17.163 1.00 0.00 +ATOM 248 H SLV 83 4.611 7.833 16.429 1.00 0.00 +ATOM 249 H1 SLV 83 4.889 8.217 17.952 1.00 0.00 +ATOM 250 O SLV 84 17.844 5.411 11.626 1.00 0.00 +ATOM 251 H SLV 84 18.722 5.470 12.059 1.00 0.00 +ATOM 252 H1 SLV 84 17.359 4.702 12.098 1.00 0.00 +ATOM 253 O SLV 85 9.772 0.660 5.027 1.00 0.00 +ATOM 254 H SLV 85 9.911 21.288 4.392 1.00 0.00 +ATOM 255 H1 SLV 85 9.477 1.430 4.521 1.00 0.00 +ATOM 256 O SLV 86 10.687 19.289 6.976 1.00 0.00 +ATOM 257 H SLV 86 11.294 19.687 6.324 1.00 0.00 +ATOM 258 H1 SLV 86 11.164 18.563 7.427 1.00 0.00 +ATOM 259 O SLV 87 18.581 13.899 4.547 1.00 0.00 +ATOM 260 H SLV 87 19.518 13.608 4.418 1.00 0.00 +ATOM 261 H1 SLV 87 18.018 13.234 4.082 1.00 0.00 +ATOM 262 O SLV 88 16.860 3.345 8.227 1.00 0.00 +ATOM 263 H SLV 88 17.613 2.830 8.575 1.00 0.00 +ATOM 264 H1 SLV 88 16.161 2.695 8.010 1.00 0.00 +ATOM 265 O SLV 89 14.575 6.063 11.632 1.00 0.00 +ATOM 266 H SLV 89 15.187 5.441 12.025 1.00 0.00 +ATOM 267 H1 SLV 89 14.335 6.569 12.413 1.00 0.00 +ATOM 268 O SLV 90 7.643 4.230 11.780 1.00 0.00 +ATOM 269 H SLV 90 6.720 4.137 12.073 1.00 0.00 +ATOM 270 H1 SLV 90 7.921 5.115 12.088 1.00 0.00 +ATOM 271 O SLV 91 16.356 7.854 17.438 1.00 0.00 +ATOM 272 H SLV 91 15.819 7.759 18.233 1.00 0.00 +ATOM 273 H1 SLV 91 17.192 7.401 17.633 1.00 0.00 +ATOM 274 O SLV 92 8.401 2.078 17.397 1.00 0.00 +ATOM 275 H SLV 92 7.929 2.848 17.747 1.00 0.00 +ATOM 276 H1 SLV 92 9.340 2.307 17.508 1.00 0.00 +ATOM 277 O SLV 93 5.479 12.677 3.247 1.00 0.00 +ATOM 278 H SLV 93 5.727 11.820 3.625 1.00 0.00 +ATOM 279 H1 SLV 93 5.309 13.296 3.968 1.00 0.00 +ATOM 280 O SLV 94 2.564 11.674 1.715 1.00 0.00 +ATOM 281 H SLV 94 2.824 11.705 0.808 1.00 0.00 +ATOM 282 H1 SLV 94 3.263 12.268 2.002 1.00 0.00 +ATOM 283 O SLV 95 8.637 9.170 7.543 1.00 0.00 +ATOM 284 H SLV 95 7.845 9.597 7.134 1.00 0.00 +ATOM 285 H1 SLV 95 9.168 8.925 6.770 1.00 0.00 +ATOM 286 O SLV 96 18.742 20.403 17.534 1.00 0.00 +ATOM 287 H SLV 96 19.564 20.068 17.938 1.00 0.00 +ATOM 288 H1 SLV 96 18.842 20.324 16.566 1.00 0.00 +ATOM 289 O SLV 97 5.884 13.605 6.437 1.00 0.00 +ATOM 290 H SLV 97 6.547 14.210 6.051 1.00 0.00 +ATOM 291 H1 SLV 97 5.951 13.693 7.419 1.00 0.00 +ATOM 292 O SLV 98 18.898 5.727 7.776 1.00 0.00 +ATOM 293 H SLV 98 19.356 6.554 7.530 1.00 0.00 +ATOM 294 H1 SLV 98 17.955 5.863 7.563 1.00 0.00 +ATOM 295 O SLV 99 9.970 15.495 8.184 1.00 0.00 +ATOM 296 H SLV 99 10.297 15.169 7.325 1.00 0.00 +ATOM 297 H1 SLV 99 9.581 16.373 8.066 1.00 0.00 +ATOM 298 O SLV 100 16.601 14.065 7.436 1.00 0.00 +ATOM 299 H SLV 100 15.758 13.535 7.432 1.00 0.00 +ATOM 300 H1 SLV 100 16.520 14.935 6.990 1.00 0.00 +ATOM 301 C URA 101 18.197 17.558 5.978 1.00 0.00 +ATOM 302 O URA 101 18.630 16.955 6.941 1.00 0.00 +ATOM 303 N URA 101 18.970 18.564 5.433 1.00 0.00 +ATOM 304 N1 URA 101 17.416 16.876 5.074 1.00 0.00 +ATOM 305 H URA 101 19.843 18.706 5.900 1.00 0.00 +ATOM 306 H1 URA 101 18.813 18.945 4.496 1.00 0.00 +ATOM 307 H2 URA 101 17.230 15.880 5.213 1.00 0.00 +ATOM 308 H3 URA 101 17.082 17.364 4.264 1.00 0.00 +ATOM 309 C URA 102 21.150 13.877 6.836 1.00 0.00 +ATOM 310 O URA 102 0.455 13.290 6.007 1.00 0.00 +ATOM 311 N URA 102 20.607 13.224 7.942 1.00 0.00 +ATOM 312 N1 URA 102 20.579 15.091 6.496 1.00 0.00 +ATOM 313 H URA 102 20.089 13.729 8.657 1.00 0.00 +ATOM 314 H1 URA 102 20.780 12.228 8.040 1.00 0.00 +ATOM 315 H2 URA 102 20.568 15.327 5.515 1.00 0.00 +ATOM 316 H3 URA 102 20.195 15.761 7.179 1.00 0.00 +ATOM 317 C URA 103 14.790 7.699 6.856 1.00 0.00 +ATOM 318 O URA 103 14.426 7.083 5.853 1.00 0.00 +ATOM 319 N URA 103 14.751 7.100 8.118 1.00 0.00 +ATOM 320 N1 URA 103 15.224 9.030 6.817 1.00 0.00 +ATOM 321 H URA 103 14.842 6.086 8.178 1.00 0.00 +ATOM 322 H1 URA 103 15.303 7.618 8.786 1.00 0.00 +ATOM 323 H2 URA 103 15.194 9.453 5.887 1.00 0.00 +ATOM 324 H3 URA 103 15.485 9.509 7.676 1.00 0.00 +ATOM 325 C URA 104 11.990 5.565 3.377 1.00 0.00 +ATOM 326 O URA 104 11.432 5.159 2.386 1.00 0.00 +ATOM 327 N URA 104 12.225 4.805 4.586 1.00 0.00 +ATOM 328 N1 URA 104 12.733 6.683 3.308 1.00 0.00 +ATOM 329 H URA 104 11.687 3.991 4.812 1.00 0.00 +ATOM 330 H1 URA 104 12.968 5.180 5.169 1.00 0.00 +ATOM 331 H2 URA 104 12.798 7.209 2.455 1.00 0.00 +ATOM 332 H3 URA 104 13.302 7.036 4.084 1.00 0.00 +ATOM 333 C URA 105 10.155 7.365 11.048 1.00 0.00 +ATOM 334 O URA 105 9.855 6.781 12.033 1.00 0.00 +ATOM 335 N URA 105 9.184 8.127 10.434 1.00 0.00 +ATOM 336 N1 URA 105 11.117 6.809 10.195 1.00 0.00 +ATOM 337 H URA 105 8.238 8.174 10.790 1.00 0.00 +ATOM 338 H1 URA 105 9.321 8.345 9.461 1.00 0.00 +ATOM 339 H2 URA 105 11.876 6.301 10.578 1.00 0.00 +ATOM 340 H3 URA 105 10.971 6.839 9.179 1.00 0.00 +ATOM 341 C URA 106 15.021 2.581 4.862 1.00 0.00 +ATOM 342 O URA 106 15.268 1.732 5.707 1.00 0.00 +ATOM 343 N URA 106 13.734 2.515 4.334 1.00 0.00 +ATOM 344 N1 URA 106 15.427 3.909 5.099 1.00 0.00 +ATOM 345 H URA 106 13.300 1.610 4.451 1.00 0.00 +ATOM 346 H1 URA 106 13.395 3.247 3.729 1.00 0.00 +ATOM 347 H2 URA 106 15.868 4.055 5.998 1.00 0.00 +ATOM 348 H3 URA 106 15.223 4.706 4.517 1.00 0.00 +ATOM 349 C URA 107 12.396 8.014 14.773 1.00 0.00 +ATOM 350 O URA 107 13.059 7.680 13.793 1.00 0.00 +ATOM 351 N URA 107 11.237 8.774 14.648 1.00 0.00 +ATOM 352 N1 URA 107 12.914 8.100 16.057 1.00 0.00 +ATOM 353 H URA 107 10.813 8.802 13.733 1.00 0.00 +ATOM 354 H1 URA 107 10.638 8.989 15.431 1.00 0.00 +ATOM 355 H2 URA 107 13.776 7.618 16.295 1.00 0.00 +ATOM 356 H3 URA 107 12.557 8.885 16.595 1.00 0.00 +ATOM 357 C URA 108 0.374 9.148 7.154 1.00 0.00 +ATOM 358 O URA 108 21.080 8.225 7.629 1.00 0.00 +ATOM 359 N URA 108 21.165 9.887 6.197 1.00 0.00 +ATOM 360 N1 URA 108 1.412 9.730 7.825 1.00 0.00 +ATOM 361 H URA 108 20.457 9.444 5.612 1.00 0.00 +ATOM 362 H1 URA 108 0.150 10.824 6.059 1.00 0.00 +ATOM 363 H2 URA 108 1.781 9.423 8.726 1.00 0.00 +ATOM 364 H3 URA 108 1.821 10.570 7.435 1.00 0.00 +ATOM 365 C URA 109 3.753 5.186 21.115 1.00 0.00 +ATOM 366 O URA 109 2.787 5.851 0.050 1.00 0.00 +ATOM 367 N URA 109 3.685 3.858 20.691 1.00 0.00 +ATOM 368 N1 URA 109 4.860 5.451 0.423 1.00 0.00 +ATOM 369 H URA 109 3.067 3.512 20.010 1.00 0.00 +ATOM 370 H1 URA 109 4.450 3.247 21.003 1.00 0.00 +ATOM 371 H2 URA 109 4.965 6.333 0.897 1.00 0.00 +ATOM 372 H3 URA 109 5.567 4.755 0.587 1.00 0.00 +ATOM 373 N AMK 110 8.101 15.370 4.648 1.00 0.00 +ATOM 374 H AMK 110 8.253 14.479 4.143 1.00 0.00 +ATOM 375 H1 AMK 110 7.096 15.554 4.538 1.00 0.00 +ATOM 376 H2 AMK 110 8.638 16.043 4.086 1.00 0.00 +ATOM 377 N AMK 111 11.149 9.591 1.189 1.00 0.00 +ATOM 378 H AMK 111 11.236 8.570 1.183 1.00 0.00 +ATOM 379 H1 AMK 111 12.078 9.992 1.349 1.00 0.00 +ATOM 380 H2 AMK 111 10.555 9.857 1.960 1.00 0.00 +ATOM 381 N AMK 112 0.062 13.739 2.965 1.00 0.00 +ATOM 382 H AMK 112 21.096 13.281 3.816 1.00 0.00 +ATOM 383 H1 AMK 112 20.598 14.133 2.498 1.00 0.00 +ATOM 384 H2 AMK 112 0.430 12.991 2.368 1.00 0.00 +ATOM 385 N AMK 113 5.527 18.535 7.020 1.00 0.00 +ATOM 386 H AMK 113 6.445 18.865 6.720 1.00 0.00 +ATOM 387 H1 AMK 113 5.118 19.225 7.645 1.00 0.00 +ATOM 388 H2 AMK 113 5.637 17.684 7.519 1.00 0.00 +ATOM 389 N AMK 114 13.145 12.804 6.766 1.00 0.00 +ATOM 390 H AMK 114 12.613 13.608 6.426 1.00 0.00 +ATOM 391 H1 AMK 114 13.240 12.899 7.768 1.00 0.00 +ATOM 392 H2 AMK 114 14.053 12.872 6.343 1.00 0.00 +ATOM 393 N AMK 115 20.582 4.817 5.351 1.00 0.00 +ATOM 394 H AMK 115 20.424 5.658 4.800 1.00 0.00 +ATOM 395 H1 AMK 115 19.767 4.640 5.947 1.00 0.00 +ATOM 396 H2 AMK 115 0.039 4.945 5.958 1.00 0.00 +ATOM 397 N AMK 116 2.766 16.329 17.119 1.00 0.00 +ATOM 398 H AMK 116 3.129 15.425 16.850 1.00 0.00 +ATOM 399 H1 AMK 116 3.572 16.742 17.553 1.00 0.00 +ATOM 400 H2 AMK 116 2.056 16.193 17.837 1.00 0.00 +ATOM 401 N AMK 117 10.204 20.204 15.348 1.00 0.00 +ATOM 402 H AMK 117 10.836 19.424 15.537 1.00 0.00 +ATOM 403 H1 AMK 117 10.546 21.120 15.635 1.00 0.00 +ATOM 404 H2 AMK 117 9.343 20.040 15.865 1.00 0.00 +ATOM 405 N AMK 118 0.240 19.655 19.325 1.00 0.00 +ATOM 406 H AMK 118 0.183 18.969 20.055 1.00 0.00 +ATOM 407 H1 AMK 118 0.290 19.186 18.437 1.00 0.00 +ATOM 408 H2 AMK 118 1.125 20.118 19.460 1.00 0.00 +ATOM 409 N AMK 119 1.940 3.962 13.877 1.00 0.00 +ATOM 410 H AMK 119 1.691 4.722 14.499 1.00 0.00 +ATOM 411 H1 AMK 119 1.787 3.109 14.406 1.00 0.00 +ATOM 412 H2 AMK 119 2.939 4.052 13.750 1.00 0.00 +ATOM 413 N AMK 120 21.209 5.026 0.528 1.00 0.00 +ATOM 414 H AMK 120 0.297 4.089 0.656 1.00 0.00 +ATOM 415 H1 AMK 120 20.495 4.857 21.130 1.00 0.00 +ATOM 416 H2 AMK 120 0.558 5.630 0.085 1.00 0.00 +ATOM 417 N AMK 121 17.419 2.764 2.047 1.00 0.00 +ATOM 418 H AMK 121 16.637 2.755 1.391 1.00 0.00 +ATOM 419 H1 AMK 121 18.294 2.857 1.523 1.00 0.00 +ATOM 420 H2 AMK 121 17.467 1.884 2.578 1.00 0.00 +ATOM 421 N AMK 122 6.169 9.511 0.509 1.00 0.00 +ATOM 422 H AMK 122 6.896 9.693 1.194 1.00 0.00 +ATOM 423 H1 AMK 122 6.003 10.411 0.058 1.00 0.00 +ATOM 424 H2 AMK 122 5.347 9.261 1.063 1.00 0.00 +ATOM 425 N AMK 123 18.891 7.821 4.828 1.00 0.00 +ATOM 426 H AMK 123 19.181 7.445 5.728 1.00 0.00 +ATOM 427 H1 AMK 123 19.666 7.678 4.183 1.00 0.00 +ATOM 428 H2 AMK 123 18.694 8.811 4.932 1.00 0.00 +ATOM 429 N AMK 124 16.840 5.524 21.000 1.00 0.00 +ATOM 430 H AMK 124 17.553 6.219 21.188 1.00 0.00 +ATOM 431 H1 AMK 124 17.031 4.643 0.102 1.00 0.00 +ATOM 432 H2 AMK 124 16.863 5.402 19.990 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 2.25000 step= 4500 +REMARK THIS IS A SIMULATION BOX +CRYST1 21.353 21.353 21.353 90.00 90.00 90.00 P 1 1 +MODEL 10 +ATOM 1 O SLV 1 0.554 13.353 18.543 1.00 0.00 +ATOM 2 H SLV 1 0.124 13.669 19.344 1.00 0.00 +ATOM 3 H1 SLV 1 21.313 13.646 17.835 1.00 0.00 +ATOM 4 O SLV 2 0.958 21.014 1.902 1.00 0.00 +ATOM 5 H SLV 2 0.551 20.685 2.716 1.00 0.00 +ATOM 6 H1 SLV 2 0.197 21.304 1.358 1.00 0.00 +ATOM 7 O SLV 3 13.751 17.106 6.511 1.00 0.00 +ATOM 8 H SLV 3 13.817 17.299 5.571 1.00 0.00 +ATOM 9 H1 SLV 3 14.516 17.550 6.937 1.00 0.00 +ATOM 10 O SLV 4 9.247 8.568 17.567 1.00 0.00 +ATOM 11 H SLV 4 9.633 8.143 18.342 1.00 0.00 +ATOM 12 H1 SLV 4 9.375 8.040 16.760 1.00 0.00 +ATOM 13 O SLV 5 11.945 2.873 19.944 1.00 0.00 +ATOM 14 H SLV 5 11.166 3.314 19.572 1.00 0.00 +ATOM 15 H1 SLV 5 12.171 3.486 20.661 1.00 0.00 +ATOM 16 O SLV 6 17.547 21.231 7.105 1.00 0.00 +ATOM 17 H SLV 6 16.961 0.547 6.690 1.00 0.00 +ATOM 18 H1 SLV 6 18.461 0.193 6.938 1.00 0.00 +ATOM 19 O SLV 7 11.572 17.777 10.545 1.00 0.00 +ATOM 20 H SLV 7 11.532 18.452 9.831 1.00 0.00 +ATOM 21 H1 SLV 7 12.289 17.131 10.327 1.00 0.00 +ATOM 22 O SLV 8 1.955 16.188 9.550 1.00 0.00 +ATOM 23 H SLV 8 2.213 15.806 10.415 1.00 0.00 +ATOM 24 H1 SLV 8 2.370 17.071 9.548 1.00 0.00 +ATOM 25 O SLV 9 6.398 13.804 10.372 1.00 0.00 +ATOM 26 H SLV 9 7.019 13.388 9.740 1.00 0.00 +ATOM 27 H1 SLV 9 6.434 13.236 11.175 1.00 0.00 +ATOM 28 O SLV 10 18.018 11.302 19.629 1.00 0.00 +ATOM 29 H SLV 10 18.808 11.158 20.185 1.00 0.00 +ATOM 30 H1 SLV 10 18.346 11.370 18.713 1.00 0.00 +ATOM 31 O SLV 11 15.490 19.691 5.108 1.00 0.00 +ATOM 32 H SLV 11 16.470 19.734 5.065 1.00 0.00 +ATOM 33 H1 SLV 11 15.192 19.914 4.210 1.00 0.00 +ATOM 34 O SLV 12 11.168 16.856 18.810 1.00 0.00 +ATOM 35 H SLV 12 11.523 17.740 18.729 1.00 0.00 +ATOM 36 H1 SLV 12 10.357 16.678 18.298 1.00 0.00 +ATOM 37 O SLV 13 0.781 17.285 0.675 1.00 0.00 +ATOM 38 H SLV 13 1.761 17.382 0.636 1.00 0.00 +ATOM 39 H1 SLV 13 0.523 17.267 1.621 1.00 0.00 +ATOM 40 O SLV 14 0.868 3.875 7.309 1.00 0.00 +ATOM 41 H SLV 14 1.419 4.604 7.611 1.00 0.00 +ATOM 42 H1 SLV 14 0.566 3.474 8.143 1.00 0.00 +ATOM 43 O SLV 15 17.037 11.079 3.057 1.00 0.00 +ATOM 44 H SLV 15 16.775 11.207 2.137 1.00 0.00 +ATOM 45 H1 SLV 15 17.746 10.447 2.929 1.00 0.00 +ATOM 46 O SLV 16 18.473 15.469 10.252 1.00 0.00 +ATOM 47 H SLV 16 17.657 15.899 9.931 1.00 0.00 +ATOM 48 H1 SLV 16 18.417 15.439 11.220 1.00 0.00 +ATOM 49 O SLV 17 7.046 1.381 20.600 1.00 0.00 +ATOM 50 H SLV 17 7.789 1.963 20.350 1.00 0.00 +ATOM 51 H1 SLV 17 6.673 0.942 19.813 1.00 0.00 +ATOM 52 O SLV 18 15.134 14.092 19.515 1.00 0.00 +ATOM 53 H SLV 18 15.224 13.965 18.551 1.00 0.00 +ATOM 54 H1 SLV 18 15.087 13.197 19.907 1.00 0.00 +ATOM 55 O SLV 19 1.376 17.654 15.583 1.00 0.00 +ATOM 56 H SLV 19 0.617 17.764 16.173 1.00 0.00 +ATOM 57 H1 SLV 19 0.921 17.379 14.769 1.00 0.00 +ATOM 58 O SLV 20 17.882 18.992 12.985 1.00 0.00 +ATOM 59 H SLV 20 17.019 18.763 13.366 1.00 0.00 +ATOM 60 H1 SLV 20 17.762 19.884 12.654 1.00 0.00 +ATOM 61 O SLV 21 9.473 1.091 11.809 1.00 0.00 +ATOM 62 H SLV 21 10.165 1.425 11.192 1.00 0.00 +ATOM 63 H1 SLV 21 8.661 1.423 11.403 1.00 0.00 +ATOM 64 O SLV 22 17.670 19.306 20.979 1.00 0.00 +ATOM 65 H SLV 22 17.309 18.507 20.551 1.00 0.00 +ATOM 66 H1 SLV 22 18.436 19.599 20.446 1.00 0.00 +ATOM 67 O SLV 23 13.826 16.123 9.954 1.00 0.00 +ATOM 68 H SLV 23 13.331 15.910 9.125 1.00 0.00 +ATOM 69 H1 SLV 23 14.794 16.145 9.755 1.00 0.00 +ATOM 70 O SLV 24 4.884 9.106 6.202 1.00 0.00 +ATOM 71 H SLV 24 4.967 9.171 5.213 1.00 0.00 +ATOM 72 H1 SLV 24 4.752 8.126 6.421 1.00 0.00 +ATOM 73 O SLV 25 14.405 5.388 17.008 1.00 0.00 +ATOM 74 H SLV 25 14.856 6.083 16.488 1.00 0.00 +ATOM 75 H1 SLV 25 14.617 4.482 16.682 1.00 0.00 +ATOM 76 O SLV 26 10.458 5.302 19.016 1.00 0.00 +ATOM 77 H SLV 26 10.886 5.059 18.175 1.00 0.00 +ATOM 78 H1 SLV 26 10.820 6.135 19.350 1.00 0.00 +ATOM 79 O SLV 27 6.097 0.535 4.738 1.00 0.00 +ATOM 80 H SLV 27 6.544 1.079 5.409 1.00 0.00 +ATOM 81 H1 SLV 27 6.365 20.956 4.888 1.00 0.00 +ATOM 82 O SLV 28 10.157 16.609 1.620 1.00 0.00 +ATOM 83 H SLV 28 10.005 16.308 0.702 1.00 0.00 +ATOM 84 H1 SLV 28 11.004 16.195 1.890 1.00 0.00 +ATOM 85 O SLV 29 1.865 6.520 2.355 1.00 0.00 +ATOM 86 H SLV 29 2.117 7.445 2.472 1.00 0.00 +ATOM 87 H1 SLV 29 1.014 6.582 1.920 1.00 0.00 +ATOM 88 O SLV 30 11.359 3.303 10.639 1.00 0.00 +ATOM 89 H SLV 30 11.499 3.279 9.671 1.00 0.00 +ATOM 90 H1 SLV 30 12.154 3.634 11.062 1.00 0.00 +ATOM 91 O SLV 31 13.670 20.192 7.766 1.00 0.00 +ATOM 92 H SLV 31 13.435 19.326 7.391 1.00 0.00 +ATOM 93 H1 SLV 31 13.535 20.815 7.032 1.00 0.00 +ATOM 94 O SLV 32 0.420 13.318 8.847 1.00 0.00 +ATOM 95 H SLV 32 0.037 13.340 7.949 1.00 0.00 +ATOM 96 H1 SLV 32 1.168 13.938 8.784 1.00 0.00 +ATOM 97 O SLV 33 1.615 7.570 18.696 1.00 0.00 +ATOM 98 H SLV 33 1.900 6.666 18.469 1.00 0.00 +ATOM 99 H1 SLV 33 1.494 7.592 19.663 1.00 0.00 +ATOM 100 O SLV 34 2.311 15.242 4.961 1.00 0.00 +ATOM 101 H SLV 34 2.288 14.303 5.233 1.00 0.00 +ATOM 102 H1 SLV 34 1.377 15.467 4.775 1.00 0.00 +ATOM 103 O SLV 35 14.862 9.981 10.116 1.00 0.00 +ATOM 104 H SLV 35 14.570 10.302 10.987 1.00 0.00 +ATOM 105 H1 SLV 35 14.735 10.660 9.428 1.00 0.00 +ATOM 106 O SLV 36 14.796 20.281 21.198 1.00 0.00 +ATOM 107 H SLV 36 14.645 19.405 0.275 1.00 0.00 +ATOM 108 H1 SLV 36 15.393 20.105 20.435 1.00 0.00 +ATOM 109 O SLV 37 12.803 9.026 19.562 1.00 0.00 +ATOM 110 H SLV 37 12.812 9.261 18.621 1.00 0.00 +ATOM 111 H1 SLV 37 13.697 8.651 19.662 1.00 0.00 +ATOM 112 O SLV 38 13.444 17.334 0.668 1.00 0.00 +ATOM 113 H SLV 38 13.645 17.435 21.095 1.00 0.00 +ATOM 114 H1 SLV 38 13.782 16.465 0.868 1.00 0.00 +ATOM 115 O SLV 39 6.165 11.753 17.626 1.00 0.00 +ATOM 116 H SLV 39 5.433 12.140 18.129 1.00 0.00 +ATOM 117 H1 SLV 39 6.510 11.054 18.215 1.00 0.00 +ATOM 118 O SLV 40 4.712 16.478 20.152 1.00 0.00 +ATOM 119 H SLV 40 3.815 16.534 20.511 1.00 0.00 +ATOM 120 H1 SLV 40 5.087 17.329 20.435 1.00 0.00 +ATOM 121 O SLV 41 12.575 20.915 11.843 1.00 0.00 +ATOM 122 H SLV 41 12.494 21.326 10.973 1.00 0.00 +ATOM 123 H1 SLV 41 11.672 21.062 12.183 1.00 0.00 +ATOM 124 O SLV 42 17.115 1.579 19.783 1.00 0.00 +ATOM 125 H SLV 42 16.189 1.293 19.931 1.00 0.00 +ATOM 126 H1 SLV 42 17.504 0.840 19.301 1.00 0.00 +ATOM 127 O SLV 43 14.469 1.875 8.292 1.00 0.00 +ATOM 128 H SLV 43 15.214 1.746 7.661 1.00 0.00 +ATOM 129 H1 SLV 43 14.235 0.961 8.558 1.00 0.00 +ATOM 130 O SLV 44 14.292 12.974 11.928 1.00 0.00 +ATOM 131 H SLV 44 13.927 13.840 11.665 1.00 0.00 +ATOM 132 H1 SLV 44 14.885 13.153 12.680 1.00 0.00 +ATOM 133 O SLV 45 3.544 4.741 15.885 1.00 0.00 +ATOM 134 H SLV 45 3.491 3.758 15.893 1.00 0.00 +ATOM 135 H1 SLV 45 2.613 5.016 15.796 1.00 0.00 +ATOM 136 O SLV 46 11.989 15.164 4.159 1.00 0.00 +ATOM 137 H SLV 46 11.906 14.284 4.583 1.00 0.00 +ATOM 138 H1 SLV 46 11.596 15.790 4.784 1.00 0.00 +ATOM 139 O SLV 47 6.770 19.437 18.086 1.00 0.00 +ATOM 140 H SLV 47 7.233 19.483 17.190 1.00 0.00 +ATOM 141 H1 SLV 47 6.171 20.226 17.995 1.00 0.00 +ATOM 142 O SLV 48 12.900 10.954 2.743 1.00 0.00 +ATOM 143 H SLV 48 13.216 11.491 2.006 1.00 0.00 +ATOM 144 H1 SLV 48 12.629 10.115 2.350 1.00 0.00 +ATOM 145 O SLV 49 14.866 11.214 17.689 1.00 0.00 +ATOM 146 H SLV 49 14.364 11.915 18.102 1.00 0.00 +ATOM 147 H1 SLV 49 15.201 11.642 16.885 1.00 0.00 +ATOM 148 O SLV 50 9.543 21.303 19.352 1.00 0.00 +ATOM 149 H SLV 50 9.662 20.923 20.239 1.00 0.00 +ATOM 150 H1 SLV 50 8.674 0.391 19.379 1.00 0.00 +ATOM 151 O SLV 51 20.407 0.139 6.382 1.00 0.00 +ATOM 152 H SLV 51 21.224 21.208 6.833 1.00 0.00 +ATOM 153 H1 SLV 51 20.349 1.103 6.515 1.00 0.00 +ATOM 154 O SLV 52 16.056 18.241 9.104 1.00 0.00 +ATOM 155 H SLV 52 16.769 18.614 8.545 1.00 0.00 +ATOM 156 H1 SLV 52 15.247 18.636 8.727 1.00 0.00 +ATOM 157 O SLV 53 11.724 20.844 2.476 1.00 0.00 +ATOM 158 H SLV 53 11.293 21.045 1.647 1.00 0.00 +ATOM 159 H1 SLV 53 11.771 19.892 2.390 1.00 0.00 +ATOM 160 O SLV 54 13.856 1.033 17.387 1.00 0.00 +ATOM 161 H SLV 54 13.291 1.775 17.673 1.00 0.00 +ATOM 162 H1 SLV 54 13.890 0.434 18.159 1.00 0.00 +ATOM 163 O SLV 55 19.869 16.296 18.813 1.00 0.00 +ATOM 164 H SLV 55 18.935 16.198 18.968 1.00 0.00 +ATOM 165 H1 SLV 55 19.956 17.055 18.241 1.00 0.00 +ATOM 166 O SLV 56 1.988 7.384 10.023 1.00 0.00 +ATOM 167 H SLV 56 2.707 7.182 9.381 1.00 0.00 +ATOM 168 H1 SLV 56 1.217 7.641 9.483 1.00 0.00 +ATOM 169 O SLV 57 18.226 14.001 13.473 1.00 0.00 +ATOM 170 H SLV 57 18.576 14.276 14.342 1.00 0.00 +ATOM 171 H1 SLV 57 18.782 14.388 12.773 1.00 0.00 +ATOM 172 O SLV 58 4.560 21.315 0.694 1.00 0.00 +ATOM 173 H SLV 58 4.420 21.113 1.631 1.00 0.00 +ATOM 174 H1 SLV 58 3.967 0.706 0.485 1.00 0.00 +ATOM 175 O SLV 59 10.998 9.368 5.394 1.00 0.00 +ATOM 176 H SLV 59 11.669 8.888 5.907 1.00 0.00 +ATOM 177 H1 SLV 59 11.435 9.781 4.628 1.00 0.00 +ATOM 178 O SLV 60 7.710 14.680 15.979 1.00 0.00 +ATOM 179 H SLV 60 8.242 14.585 16.797 1.00 0.00 +ATOM 180 H1 SLV 60 8.332 14.975 15.267 1.00 0.00 +ATOM 181 O SLV 61 4.480 4.910 6.179 1.00 0.00 +ATOM 182 H SLV 61 3.581 5.267 6.308 1.00 0.00 +ATOM 183 H1 SLV 61 4.637 4.808 5.220 1.00 0.00 +ATOM 184 O SLV 62 20.581 19.093 8.616 1.00 0.00 +ATOM 185 H SLV 62 20.156 19.914 8.300 1.00 0.00 +ATOM 186 H1 SLV 62 19.883 18.409 8.520 1.00 0.00 +ATOM 187 O SLV 63 18.818 2.781 10.636 1.00 0.00 +ATOM 188 H SLV 63 17.991 2.913 11.128 1.00 0.00 +ATOM 189 H1 SLV 63 19.259 2.079 11.149 1.00 0.00 +ATOM 190 O SLV 64 2.839 11.695 12.887 1.00 0.00 +ATOM 191 H SLV 64 2.386 11.131 13.542 1.00 0.00 +ATOM 192 H1 SLV 64 2.292 11.623 12.085 1.00 0.00 +ATOM 193 O SLV 65 11.027 3.348 6.897 1.00 0.00 +ATOM 194 H SLV 65 11.036 2.567 6.294 1.00 0.00 +ATOM 195 H1 SLV 65 10.101 3.462 7.172 1.00 0.00 +ATOM 196 O SLV 66 2.065 18.158 2.928 1.00 0.00 +ATOM 197 H SLV 66 2.835 18.018 2.342 1.00 0.00 +ATOM 198 H1 SLV 66 1.641 19.006 2.701 1.00 0.00 +ATOM 199 O SLV 67 15.978 14.235 1.897 1.00 0.00 +ATOM 200 H SLV 67 14.958 14.300 1.941 1.00 0.00 +ATOM 201 H1 SLV 67 16.327 15.066 2.369 1.00 0.00 +ATOM 202 O SLV 68 3.167 0.838 17.076 1.00 0.00 +ATOM 203 H SLV 68 2.822 0.600 16.180 1.00 0.00 +ATOM 204 H1 SLV 68 2.821 0.151 17.675 1.00 0.00 +ATOM 205 O SLV 69 12.565 4.916 13.044 1.00 0.00 +ATOM 206 H SLV 69 12.584 5.533 13.817 1.00 0.00 +ATOM 207 H1 SLV 69 11.665 5.013 12.643 1.00 0.00 +ATOM 208 O SLV 70 7.608 6.366 14.645 1.00 0.00 +ATOM 209 H SLV 70 7.006 5.597 14.578 1.00 0.00 +ATOM 210 H1 SLV 70 8.238 6.340 13.889 1.00 0.00 +ATOM 211 O SLV 71 15.640 21.158 11.191 1.00 0.00 +ATOM 212 H SLV 71 15.536 0.488 10.506 1.00 0.00 +ATOM 213 H1 SLV 71 14.808 20.652 11.253 1.00 0.00 +ATOM 214 O SLV 72 0.382 9.149 1.268 1.00 0.00 +ATOM 215 H SLV 72 0.076 10.039 1.504 1.00 0.00 +ATOM 216 H1 SLV 72 0.780 9.195 0.382 1.00 0.00 +ATOM 217 O SLV 73 0.581 16.626 13.035 1.00 0.00 +ATOM 218 H SLV 73 1.527 16.903 12.960 1.00 0.00 +ATOM 219 H1 SLV 73 0.149 17.083 12.303 1.00 0.00 +ATOM 220 O SLV 74 20.668 4.930 11.205 1.00 0.00 +ATOM 221 H SLV 74 20.084 5.552 11.717 1.00 0.00 +ATOM 222 H1 SLV 74 20.541 5.239 10.278 1.00 0.00 +ATOM 223 O SLV 75 6.628 0.374 15.537 1.00 0.00 +ATOM 224 H SLV 75 6.869 0.407 14.589 1.00 0.00 +ATOM 225 H1 SLV 75 7.099 20.956 15.911 1.00 0.00 +ATOM 226 O SLV 76 20.403 9.294 10.617 1.00 0.00 +ATOM 227 H SLV 76 21.135 8.657 10.678 1.00 0.00 +ATOM 228 H1 SLV 76 20.052 9.312 9.713 1.00 0.00 +ATOM 229 O SLV 77 13.359 19.601 14.764 1.00 0.00 +ATOM 230 H SLV 77 12.441 19.360 15.008 1.00 0.00 +ATOM 231 H1 SLV 77 13.253 20.283 14.069 1.00 0.00 +ATOM 232 O SLV 78 20.711 0.790 12.581 1.00 0.00 +ATOM 233 H SLV 78 20.899 1.751 12.542 1.00 0.00 +ATOM 234 H1 SLV 78 0.034 0.379 12.004 1.00 0.00 +ATOM 235 O SLV 79 20.991 12.232 11.427 1.00 0.00 +ATOM 236 H SLV 79 21.137 11.983 10.489 1.00 0.00 +ATOM 237 H1 SLV 79 0.442 12.754 11.619 1.00 0.00 +ATOM 238 O SLV 80 3.672 2.749 3.608 1.00 0.00 +ATOM 239 H SLV 80 4.366 2.566 2.950 1.00 0.00 +ATOM 240 H1 SLV 80 2.812 2.454 3.240 1.00 0.00 +ATOM 241 O SLV 81 9.135 11.056 3.990 1.00 0.00 +ATOM 242 H SLV 81 9.771 11.149 4.716 1.00 0.00 +ATOM 243 H1 SLV 81 9.282 10.192 3.556 1.00 0.00 +ATOM 244 O SLV 82 3.474 15.462 1.542 1.00 0.00 +ATOM 245 H SLV 82 3.203 14.684 2.060 1.00 0.00 +ATOM 246 H1 SLV 82 3.294 15.259 0.606 1.00 0.00 +ATOM 247 O SLV 83 4.956 8.840 18.676 1.00 0.00 +ATOM 248 H SLV 83 3.980 8.724 18.650 1.00 0.00 +ATOM 249 H1 SLV 83 5.239 8.970 17.735 1.00 0.00 +ATOM 250 O SLV 84 16.958 4.919 11.708 1.00 0.00 +ATOM 251 H SLV 84 16.335 5.660 11.599 1.00 0.00 +ATOM 252 H1 SLV 84 17.745 5.088 11.161 1.00 0.00 +ATOM 253 O SLV 85 9.242 0.495 6.262 1.00 0.00 +ATOM 254 H SLV 85 9.771 1.032 5.647 1.00 0.00 +ATOM 255 H1 SLV 85 8.333 0.612 5.938 1.00 0.00 +ATOM 256 O SLV 86 10.869 19.656 8.150 1.00 0.00 +ATOM 257 H SLV 86 10.336 20.015 7.409 1.00 0.00 +ATOM 258 H1 SLV 86 10.569 18.721 8.249 1.00 0.00 +ATOM 259 O SLV 87 18.286 14.334 3.885 1.00 0.00 +ATOM 260 H SLV 87 19.250 14.291 3.750 1.00 0.00 +ATOM 261 H1 SLV 87 17.944 13.795 3.144 1.00 0.00 +ATOM 262 O SLV 88 17.201 3.525 7.176 1.00 0.00 +ATOM 263 H SLV 88 17.175 3.154 8.075 1.00 0.00 +ATOM 264 H1 SLV 88 16.344 3.305 6.754 1.00 0.00 +ATOM 265 O SLV 89 13.987 7.403 11.567 1.00 0.00 +ATOM 266 H SLV 89 13.343 6.729 11.836 1.00 0.00 +ATOM 267 H1 SLV 89 14.028 7.974 12.357 1.00 0.00 +ATOM 268 O SLV 90 7.430 3.542 10.870 1.00 0.00 +ATOM 269 H SLV 90 6.934 3.257 10.087 1.00 0.00 +ATOM 270 H1 SLV 90 7.224 2.905 11.575 1.00 0.00 +ATOM 271 O SLV 91 15.677 8.222 17.598 1.00 0.00 +ATOM 272 H SLV 91 16.586 8.251 17.939 1.00 0.00 +ATOM 273 H1 SLV 91 15.283 7.419 17.996 1.00 0.00 +ATOM 274 O SLV 92 7.916 3.645 16.724 1.00 0.00 +ATOM 275 H SLV 92 8.750 4.092 16.540 1.00 0.00 +ATOM 276 H1 SLV 92 7.417 4.338 17.185 1.00 0.00 +ATOM 277 O SLV 93 4.816 11.964 4.099 1.00 0.00 +ATOM 278 H SLV 93 4.910 11.064 3.729 1.00 0.00 +ATOM 279 H1 SLV 93 5.262 12.574 3.485 1.00 0.00 +ATOM 280 O SLV 94 2.531 11.002 2.641 1.00 0.00 +ATOM 281 H SLV 94 2.054 10.588 3.372 1.00 0.00 +ATOM 282 H1 SLV 94 2.728 11.842 3.100 1.00 0.00 +ATOM 283 O SLV 95 8.504 10.317 7.464 1.00 0.00 +ATOM 284 H SLV 95 8.137 10.268 6.560 1.00 0.00 +ATOM 285 H1 SLV 95 9.398 10.591 7.298 1.00 0.00 +ATOM 286 O SLV 96 19.823 19.426 17.106 1.00 0.00 +ATOM 287 H SLV 96 20.785 19.558 17.246 1.00 0.00 +ATOM 288 H1 SLV 96 19.631 19.689 16.178 1.00 0.00 +ATOM 289 O SLV 97 5.464 13.812 6.814 1.00 0.00 +ATOM 290 H SLV 97 4.680 14.375 6.756 1.00 0.00 +ATOM 291 H1 SLV 97 5.335 13.139 6.104 1.00 0.00 +ATOM 292 O SLV 98 19.485 5.532 7.995 1.00 0.00 +ATOM 293 H SLV 98 20.140 6.107 7.541 1.00 0.00 +ATOM 294 H1 SLV 98 19.770 4.627 7.742 1.00 0.00 +ATOM 295 O SLV 99 8.549 17.062 7.945 1.00 0.00 +ATOM 296 H SLV 99 7.969 17.830 8.110 1.00 0.00 +ATOM 297 H1 SLV 99 8.222 16.355 8.527 1.00 0.00 +ATOM 298 O SLV 100 16.451 12.985 7.535 1.00 0.00 +ATOM 299 H SLV 100 16.638 12.772 6.565 1.00 0.00 +ATOM 300 H1 SLV 100 16.435 13.941 7.614 1.00 0.00 +ATOM 301 C URA 101 18.355 17.723 6.073 1.00 0.00 +ATOM 302 O URA 101 18.576 17.293 7.199 1.00 0.00 +ATOM 303 N URA 101 19.314 18.518 5.346 1.00 0.00 +ATOM 304 N1 URA 101 17.529 16.961 5.263 1.00 0.00 +ATOM 305 H URA 101 20.028 19.028 5.869 1.00 0.00 +ATOM 306 H1 URA 101 19.244 18.646 4.356 1.00 0.00 +ATOM 307 H2 URA 101 16.942 16.253 5.663 1.00 0.00 +ATOM 308 H3 URA 101 17.519 17.157 4.273 1.00 0.00 +ATOM 309 C URA 102 20.408 14.715 6.160 1.00 0.00 +ATOM 310 O URA 102 21.021 13.753 5.728 1.00 0.00 +ATOM 311 N URA 102 19.305 14.475 6.967 1.00 0.00 +ATOM 312 N1 URA 102 21.161 15.750 6.577 1.00 0.00 +ATOM 313 H URA 102 18.983 15.253 7.517 1.00 0.00 +ATOM 314 H1 URA 102 18.631 13.773 6.698 1.00 0.00 +ATOM 315 H2 URA 102 0.661 15.978 6.104 1.00 0.00 +ATOM 316 H3 URA 102 20.658 16.465 7.067 1.00 0.00 +ATOM 317 C URA 103 15.367 7.808 6.745 1.00 0.00 +ATOM 318 O URA 103 14.379 8.095 6.104 1.00 0.00 +ATOM 319 N URA 103 15.244 7.804 8.101 1.00 0.00 +ATOM 320 N1 URA 103 16.601 8.340 6.427 1.00 0.00 +ATOM 321 H URA 103 14.342 7.602 8.504 1.00 0.00 +ATOM 322 H1 URA 103 15.990 8.124 8.708 1.00 0.00 +ATOM 323 H2 URA 103 16.789 8.255 5.450 1.00 0.00 +ATOM 324 H3 URA 103 17.410 8.051 6.973 1.00 0.00 +ATOM 325 C URA 104 11.916 5.876 4.137 1.00 0.00 +ATOM 326 O URA 104 11.416 4.795 3.711 1.00 0.00 +ATOM 327 N URA 104 11.764 6.290 5.460 1.00 0.00 +ATOM 328 N1 URA 104 12.782 6.693 3.355 1.00 0.00 +ATOM 329 H URA 104 11.131 5.753 6.049 1.00 0.00 +ATOM 330 H1 URA 104 12.237 7.079 5.878 1.00 0.00 +ATOM 331 H2 URA 104 12.693 6.502 2.352 1.00 0.00 +ATOM 332 H3 URA 104 13.570 7.105 3.829 1.00 0.00 +ATOM 333 C URA 105 10.398 7.159 10.365 1.00 0.00 +ATOM 334 O URA 105 10.600 7.113 11.576 1.00 0.00 +ATOM 335 N URA 105 9.563 6.181 9.857 1.00 0.00 +ATOM 336 N1 URA 105 11.418 7.510 9.513 1.00 0.00 +ATOM 337 H URA 105 8.988 5.581 10.432 1.00 0.00 +ATOM 338 H1 URA 105 9.718 5.997 8.872 1.00 0.00 +ATOM 339 H2 URA 105 12.182 7.847 10.122 1.00 0.00 +ATOM 340 H3 URA 105 11.336 7.799 8.565 1.00 0.00 +ATOM 341 C URA 106 14.722 2.436 4.536 1.00 0.00 +ATOM 342 O URA 106 15.304 2.127 5.556 1.00 0.00 +ATOM 343 N URA 106 14.751 1.550 3.498 1.00 0.00 +ATOM 344 N1 URA 106 14.755 3.772 4.194 1.00 0.00 +ATOM 345 H URA 106 15.008 0.577 3.513 1.00 0.00 +ATOM 346 H1 URA 106 14.387 1.919 2.622 1.00 0.00 +ATOM 347 H2 URA 106 14.712 4.425 4.965 1.00 0.00 +ATOM 348 H3 URA 106 14.218 3.981 3.361 1.00 0.00 +ATOM 349 C URA 107 12.479 8.459 15.148 1.00 0.00 +ATOM 350 O URA 107 13.254 7.554 14.963 1.00 0.00 +ATOM 351 N URA 107 11.204 8.438 14.578 1.00 0.00 +ATOM 352 N1 URA 107 12.830 9.388 16.058 1.00 0.00 +ATOM 353 H URA 107 11.076 7.792 13.808 1.00 0.00 +ATOM 354 H1 URA 107 10.448 8.998 14.969 1.00 0.00 +ATOM 355 H2 URA 107 13.727 9.261 16.511 1.00 0.00 +ATOM 356 H3 URA 107 12.595 10.336 15.817 1.00 0.00 +ATOM 357 C URA 108 1.227 9.406 6.842 1.00 0.00 +ATOM 358 O URA 108 0.578 8.418 7.054 1.00 0.00 +ATOM 359 N URA 108 0.562 10.336 5.997 1.00 0.00 +ATOM 360 N1 URA 108 1.531 10.018 8.021 1.00 0.00 +ATOM 361 H URA 108 0.140 9.932 5.186 1.00 0.00 +ATOM 362 H1 URA 108 0.655 11.347 6.001 1.00 0.00 +ATOM 363 H2 URA 108 1.099 9.580 8.812 1.00 0.00 +ATOM 364 H3 URA 108 1.781 10.999 8.009 1.00 0.00 +ATOM 365 C URA 109 3.477 4.604 20.980 1.00 0.00 +ATOM 366 O URA 109 2.600 5.382 20.603 1.00 0.00 +ATOM 367 N URA 109 3.570 3.325 20.417 1.00 0.00 +ATOM 368 N1 URA 109 4.354 4.913 0.680 1.00 0.00 +ATOM 369 H URA 109 3.008 3.145 19.569 1.00 0.00 +ATOM 370 H1 URA 109 4.118 2.605 20.836 1.00 0.00 +ATOM 371 H2 URA 109 4.412 5.889 0.917 1.00 0.00 +ATOM 372 H3 URA 109 4.887 4.161 1.134 1.00 0.00 +ATOM 373 N AMK 110 9.046 15.282 4.614 1.00 0.00 +ATOM 374 H AMK 110 9.194 14.877 3.688 1.00 0.00 +ATOM 375 H1 AMK 110 8.515 14.646 5.190 1.00 0.00 +ATOM 376 H2 AMK 110 8.483 16.104 4.507 1.00 0.00 +ATOM 377 N AMK 111 10.531 10.964 21.147 1.00 0.00 +ATOM 378 H AMK 111 10.315 10.021 20.786 1.00 0.00 +ATOM 379 H1 AMK 111 10.159 11.640 20.457 1.00 0.00 +ATOM 380 H2 AMK 111 11.553 11.027 21.134 1.00 0.00 +ATOM 381 N AMK 112 21.256 13.539 2.282 1.00 0.00 +ATOM 382 H AMK 112 21.253 14.431 1.783 1.00 0.00 +ATOM 383 H1 AMK 112 20.268 13.353 2.459 1.00 0.00 +ATOM 384 H2 AMK 112 0.295 13.720 3.214 1.00 0.00 +ATOM 385 N AMK 113 5.335 18.340 6.436 1.00 0.00 +ATOM 386 H AMK 113 5.434 18.714 5.476 1.00 0.00 +ATOM 387 H1 AMK 113 4.455 17.800 6.311 1.00 0.00 +ATOM 388 H2 AMK 113 5.114 19.127 7.071 1.00 0.00 +ATOM 389 N AMK 114 12.991 12.699 7.722 1.00 0.00 +ATOM 390 H AMK 114 12.887 13.703 7.896 1.00 0.00 +ATOM 391 H1 AMK 114 12.182 12.220 8.128 1.00 0.00 +ATOM 392 H2 AMK 114 13.776 12.385 8.285 1.00 0.00 +ATOM 393 N AMK 115 20.652 3.090 4.674 1.00 0.00 +ATOM 394 H AMK 115 21.117 2.810 5.531 1.00 0.00 +ATOM 395 H1 AMK 115 21.163 3.922 4.395 1.00 0.00 +ATOM 396 H2 AMK 115 19.767 3.470 5.008 1.00 0.00 +ATOM 397 N AMK 116 3.256 14.797 16.558 1.00 0.00 +ATOM 398 H AMK 116 3.607 14.143 15.858 1.00 0.00 +ATOM 399 H1 AMK 116 4.023 14.946 17.204 1.00 0.00 +ATOM 400 H2 AMK 116 2.505 14.419 17.126 1.00 0.00 +ATOM 401 N AMK 117 9.313 20.953 15.001 1.00 0.00 +ATOM 402 H AMK 117 10.019 20.263 14.749 1.00 0.00 +ATOM 403 H1 AMK 117 8.992 21.328 14.121 1.00 0.00 +ATOM 404 H2 AMK 117 9.727 0.349 15.550 1.00 0.00 +ATOM 405 N AMK 118 1.147 20.201 19.629 1.00 0.00 +ATOM 406 H AMK 118 0.834 19.228 19.546 1.00 0.00 +ATOM 407 H1 AMK 118 2.023 20.219 19.109 1.00 0.00 +ATOM 408 H2 AMK 118 1.386 20.330 20.619 1.00 0.00 +ATOM 409 N AMK 119 1.704 2.568 13.752 1.00 0.00 +ATOM 410 H AMK 119 2.085 1.844 14.352 1.00 0.00 +ATOM 411 H1 AMK 119 2.509 3.045 13.347 1.00 0.00 +ATOM 412 H2 AMK 119 1.200 3.229 14.338 1.00 0.00 +ATOM 413 N AMK 120 19.872 4.575 0.120 1.00 0.00 +ATOM 414 H AMK 120 20.340 4.225 20.631 1.00 0.00 +ATOM 415 H1 AMK 120 20.453 5.366 0.436 1.00 0.00 +ATOM 416 H2 AMK 120 20.035 3.866 0.813 1.00 0.00 +ATOM 417 N AMK 121 19.774 1.793 2.226 1.00 0.00 +ATOM 418 H AMK 121 18.777 1.672 2.475 1.00 0.00 +ATOM 419 H1 AMK 121 20.252 1.708 3.150 1.00 0.00 +ATOM 420 H2 AMK 121 19.777 2.813 2.054 1.00 0.00 +ATOM 421 N AMK 122 4.238 8.948 0.213 1.00 0.00 +ATOM 422 H AMK 122 4.422 9.295 20.615 1.00 0.00 +ATOM 423 H1 AMK 122 3.267 9.186 0.442 1.00 0.00 +ATOM 424 H2 AMK 122 4.811 9.446 0.907 1.00 0.00 +ATOM 425 N AMK 123 19.429 7.400 5.289 1.00 0.00 +ATOM 426 H AMK 123 19.690 8.364 5.478 1.00 0.00 +ATOM 427 H1 AMK 123 20.261 6.849 5.518 1.00 0.00 +ATOM 428 H2 AMK 123 19.356 7.372 4.275 1.00 0.00 +ATOM 429 N AMK 124 16.352 5.545 21.295 1.00 0.00 +ATOM 430 H AMK 124 16.076 5.948 0.840 1.00 0.00 +ATOM 431 H1 AMK 124 16.275 4.535 0.059 1.00 0.00 +ATOM 432 H2 AMK 124 17.391 5.629 21.240 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 2.50000 step= 5000 +REMARK THIS IS A SIMULATION BOX +CRYST1 21.353 21.353 21.353 90.00 90.00 90.00 P 1 1 +MODEL 11 +ATOM 1 O SLV 1 1.129 12.940 19.278 1.00 0.00 +ATOM 2 H SLV 1 0.433 13.565 19.554 1.00 0.00 +ATOM 3 H1 SLV 1 1.695 13.390 18.612 1.00 0.00 +ATOM 4 O SLV 2 0.912 0.884 3.248 1.00 0.00 +ATOM 5 H SLV 2 0.343 1.678 3.238 1.00 0.00 +ATOM 6 H1 SLV 2 0.392 0.151 2.875 1.00 0.00 +ATOM 7 O SLV 3 13.311 17.485 6.416 1.00 0.00 +ATOM 8 H SLV 3 12.966 17.084 7.198 1.00 0.00 +ATOM 9 H1 SLV 3 12.619 17.939 5.937 1.00 0.00 +ATOM 10 O SLV 4 9.235 9.522 17.737 1.00 0.00 +ATOM 11 H SLV 4 9.813 8.799 18.076 1.00 0.00 +ATOM 12 H1 SLV 4 8.552 9.634 18.440 1.00 0.00 +ATOM 13 O SLV 5 12.696 4.094 20.807 1.00 0.00 +ATOM 14 H SLV 5 12.074 4.292 0.191 1.00 0.00 +ATOM 15 H1 SLV 5 12.233 3.458 20.197 1.00 0.00 +ATOM 16 O SLV 6 16.698 21.120 7.413 1.00 0.00 +ATOM 17 H SLV 6 16.753 0.286 8.224 1.00 0.00 +ATOM 18 H1 SLV 6 15.792 21.182 7.067 1.00 0.00 +ATOM 19 O SLV 7 10.113 18.723 12.874 1.00 0.00 +ATOM 20 H SLV 7 10.868 18.178 13.124 1.00 0.00 +ATOM 21 H1 SLV 7 10.261 19.120 12.007 1.00 0.00 +ATOM 22 O SLV 8 2.010 16.466 9.186 1.00 0.00 +ATOM 23 H SLV 8 2.643 16.287 8.464 1.00 0.00 +ATOM 24 H1 SLV 8 1.596 17.343 9.054 1.00 0.00 +ATOM 25 O SLV 9 5.710 13.014 10.594 1.00 0.00 +ATOM 26 H SLV 9 5.917 12.109 10.287 1.00 0.00 +ATOM 27 H1 SLV 9 6.208 13.642 10.034 1.00 0.00 +ATOM 28 O SLV 10 18.198 11.239 18.957 1.00 0.00 +ATOM 29 H SLV 10 18.761 12.019 18.816 1.00 0.00 +ATOM 30 H1 SLV 10 17.394 11.553 19.408 1.00 0.00 +ATOM 31 O SLV 11 14.935 20.363 4.494 1.00 0.00 +ATOM 32 H SLV 11 14.242 19.831 4.945 1.00 0.00 +ATOM 33 H1 SLV 11 15.068 21.178 5.028 1.00 0.00 +ATOM 34 O SLV 12 12.351 16.116 19.051 1.00 0.00 +ATOM 35 H SLV 12 12.317 16.050 20.079 1.00 0.00 +ATOM 36 H1 SLV 12 11.504 15.871 18.578 1.00 0.00 +ATOM 37 O SLV 13 20.253 16.281 0.521 1.00 0.00 +ATOM 38 H SLV 13 20.470 17.229 0.562 1.00 0.00 +ATOM 39 H1 SLV 13 19.442 16.187 1.046 1.00 0.00 +ATOM 40 O SLV 14 1.721 3.919 7.417 1.00 0.00 +ATOM 41 H SLV 14 2.515 3.999 7.978 1.00 0.00 +ATOM 42 H1 SLV 14 1.805 4.671 6.779 1.00 0.00 +ATOM 43 O SLV 15 16.474 10.323 2.993 1.00 0.00 +ATOM 44 H SLV 15 17.249 9.869 2.629 1.00 0.00 +ATOM 45 H1 SLV 15 16.880 11.124 3.356 1.00 0.00 +ATOM 46 O SLV 16 18.714 15.185 9.608 1.00 0.00 +ATOM 47 H SLV 16 19.682 15.287 9.694 1.00 0.00 +ATOM 48 H1 SLV 16 18.593 14.241 9.777 1.00 0.00 +ATOM 49 O SLV 17 6.774 2.275 20.563 1.00 0.00 +ATOM 50 H SLV 17 6.644 2.435 19.597 1.00 0.00 +ATOM 51 H1 SLV 17 7.724 2.071 20.746 1.00 0.00 +ATOM 52 O SLV 18 15.585 12.397 20.678 1.00 0.00 +ATOM 53 H SLV 18 15.893 12.349 0.248 1.00 0.00 +ATOM 54 H1 SLV 18 14.817 12.998 20.721 1.00 0.00 +ATOM 55 O SLV 19 2.283 16.869 16.016 1.00 0.00 +ATOM 56 H SLV 19 2.822 16.402 15.327 1.00 0.00 +ATOM 57 H1 SLV 19 1.885 16.156 16.580 1.00 0.00 +ATOM 58 O SLV 20 17.985 17.497 11.762 1.00 0.00 +ATOM 59 H SLV 20 17.981 18.459 11.929 1.00 0.00 +ATOM 60 H1 SLV 20 18.172 17.354 10.813 1.00 0.00 +ATOM 61 O SLV 21 8.970 1.706 12.012 1.00 0.00 +ATOM 62 H SLV 21 9.923 1.745 12.250 1.00 0.00 +ATOM 63 H1 SLV 21 8.725 0.778 11.997 1.00 0.00 +ATOM 64 O SLV 22 18.487 18.746 0.378 1.00 0.00 +ATOM 65 H SLV 22 18.280 19.699 0.376 1.00 0.00 +ATOM 66 H1 SLV 22 18.662 18.502 20.800 1.00 0.00 +ATOM 67 O SLV 23 14.580 15.295 9.966 1.00 0.00 +ATOM 68 H SLV 23 15.128 15.948 10.474 1.00 0.00 +ATOM 69 H1 SLV 23 15.223 14.599 9.676 1.00 0.00 +ATOM 70 O SLV 24 4.433 9.548 5.320 1.00 0.00 +ATOM 71 H SLV 24 3.473 9.477 5.454 1.00 0.00 +ATOM 72 H1 SLV 24 4.697 9.147 6.169 1.00 0.00 +ATOM 73 O SLV 25 13.846 5.364 16.998 1.00 0.00 +ATOM 74 H SLV 25 14.494 4.689 17.225 1.00 0.00 +ATOM 75 H1 SLV 25 14.197 6.145 16.530 1.00 0.00 +ATOM 76 O SLV 26 9.710 6.557 18.862 1.00 0.00 +ATOM 77 H SLV 26 9.547 5.601 18.579 1.00 0.00 +ATOM 78 H1 SLV 26 10.714 6.643 18.920 1.00 0.00 +ATOM 79 O SLV 27 6.414 0.585 4.683 1.00 0.00 +ATOM 80 H SLV 27 6.894 0.981 3.933 1.00 0.00 +ATOM 81 H1 SLV 27 5.643 0.129 4.284 1.00 0.00 +ATOM 82 O SLV 28 10.278 17.534 21.118 1.00 0.00 +ATOM 83 H SLV 28 10.723 16.790 0.183 1.00 0.00 +ATOM 84 H1 SLV 28 9.445 17.233 20.729 1.00 0.00 +ATOM 85 O SLV 29 0.931 5.454 2.128 1.00 0.00 +ATOM 86 H SLV 29 1.688 5.451 1.507 1.00 0.00 +ATOM 87 H1 SLV 29 0.618 4.545 2.085 1.00 0.00 +ATOM 88 O SLV 30 12.645 2.570 10.784 1.00 0.00 +ATOM 89 H SLV 30 12.851 2.292 9.860 1.00 0.00 +ATOM 90 H1 SLV 30 13.311 2.078 11.279 1.00 0.00 +ATOM 91 O SLV 31 13.620 20.444 7.617 1.00 0.00 +ATOM 92 H SLV 31 13.578 20.214 8.567 1.00 0.00 +ATOM 93 H1 SLV 31 13.943 19.630 7.176 1.00 0.00 +ATOM 94 O SLV 32 20.522 12.658 8.769 1.00 0.00 +ATOM 95 H SLV 32 20.091 12.479 7.918 1.00 0.00 +ATOM 96 H1 SLV 32 0.115 12.787 8.575 1.00 0.00 +ATOM 97 O SLV 33 2.288 7.536 18.390 1.00 0.00 +ATOM 98 H SLV 33 2.782 7.068 19.093 1.00 0.00 +ATOM 99 H1 SLV 33 2.139 8.447 18.686 1.00 0.00 +ATOM 100 O SLV 34 2.926 16.022 6.028 1.00 0.00 +ATOM 101 H SLV 34 3.711 15.475 6.193 1.00 0.00 +ATOM 102 H1 SLV 34 2.805 15.870 5.073 1.00 0.00 +ATOM 103 O SLV 35 14.462 10.646 9.340 1.00 0.00 +ATOM 104 H SLV 35 15.410 10.434 9.429 1.00 0.00 +ATOM 105 H1 SLV 35 14.255 11.342 10.000 1.00 0.00 +ATOM 106 O SLV 36 16.401 20.066 1.796 1.00 0.00 +ATOM 107 H SLV 36 15.536 20.217 2.169 1.00 0.00 +ATOM 108 H1 SLV 36 16.561 20.845 1.247 1.00 0.00 +ATOM 109 O SLV 37 11.807 8.027 19.858 1.00 0.00 +ATOM 110 H SLV 37 11.583 8.616 20.605 1.00 0.00 +ATOM 111 H1 SLV 37 12.671 8.337 19.510 1.00 0.00 +ATOM 112 O SLV 38 13.220 17.400 1.262 1.00 0.00 +ATOM 113 H SLV 38 14.145 17.128 1.272 1.00 0.00 +ATOM 114 H1 SLV 38 13.220 18.263 1.699 1.00 0.00 +ATOM 115 O SLV 39 6.961 12.063 18.545 1.00 0.00 +ATOM 116 H SLV 39 6.164 11.560 18.291 1.00 0.00 +ATOM 117 H1 SLV 39 6.952 12.160 19.519 1.00 0.00 +ATOM 118 O SLV 40 3.184 15.972 19.929 1.00 0.00 +ATOM 119 H SLV 40 2.836 16.880 20.045 1.00 0.00 +ATOM 120 H1 SLV 40 3.886 16.041 19.248 1.00 0.00 +ATOM 121 O SLV 41 13.693 20.870 11.075 1.00 0.00 +ATOM 122 H SLV 41 12.882 20.324 11.109 1.00 0.00 +ATOM 123 H1 SLV 41 13.439 0.312 10.535 1.00 0.00 +ATOM 124 O SLV 42 17.867 0.256 20.226 1.00 0.00 +ATOM 125 H SLV 42 18.108 0.441 19.282 1.00 0.00 +ATOM 126 H1 SLV 42 16.889 0.165 20.217 1.00 0.00 +ATOM 127 O SLV 43 14.763 2.352 8.477 1.00 0.00 +ATOM 128 H SLV 43 14.774 3.167 9.030 1.00 0.00 +ATOM 129 H1 SLV 43 14.833 2.685 7.546 1.00 0.00 +ATOM 130 O SLV 44 13.603 12.774 11.890 1.00 0.00 +ATOM 131 H SLV 44 12.772 12.284 12.034 1.00 0.00 +ATOM 132 H1 SLV 44 13.791 13.264 12.707 1.00 0.00 +ATOM 133 O SLV 45 4.467 4.495 14.049 1.00 0.00 +ATOM 134 H SLV 45 4.293 5.257 13.471 1.00 0.00 +ATOM 135 H1 SLV 45 4.841 3.839 13.453 1.00 0.00 +ATOM 136 O SLV 46 13.643 14.833 4.433 1.00 0.00 +ATOM 137 H SLV 46 12.962 14.458 3.831 1.00 0.00 +ATOM 138 H1 SLV 46 14.426 14.283 4.294 1.00 0.00 +ATOM 139 O SLV 47 5.752 20.245 17.816 1.00 0.00 +ATOM 140 H SLV 47 5.694 19.617 18.562 1.00 0.00 +ATOM 141 H1 SLV 47 6.404 19.969 17.129 1.00 0.00 +ATOM 142 O SLV 48 13.349 10.185 1.951 1.00 0.00 +ATOM 143 H SLV 48 14.040 9.890 2.586 1.00 0.00 +ATOM 144 H1 SLV 48 12.942 10.943 2.388 1.00 0.00 +ATOM 145 O SLV 49 13.592 11.939 17.823 1.00 0.00 +ATOM 146 H SLV 49 12.727 11.632 18.175 1.00 0.00 +ATOM 147 H1 SLV 49 14.261 11.254 18.121 1.00 0.00 +ATOM 148 O SLV 50 10.633 20.719 17.509 1.00 0.00 +ATOM 149 H SLV 50 11.066 20.129 18.142 1.00 0.00 +ATOM 150 H1 SLV 50 10.102 21.336 18.038 1.00 0.00 +ATOM 151 O SLV 51 20.374 0.015 6.756 1.00 0.00 +ATOM 152 H SLV 51 20.723 0.459 5.948 1.00 0.00 +ATOM 153 H1 SLV 51 19.514 0.465 6.916 1.00 0.00 +ATOM 154 O SLV 52 15.563 18.359 9.396 1.00 0.00 +ATOM 155 H SLV 52 16.075 19.174 9.165 1.00 0.00 +ATOM 156 H1 SLV 52 16.110 17.607 9.069 1.00 0.00 +ATOM 157 O SLV 53 12.875 20.360 2.333 1.00 0.00 +ATOM 158 H SLV 53 13.698 20.006 2.648 1.00 0.00 +ATOM 159 H1 SLV 53 12.766 21.110 2.901 1.00 0.00 +ATOM 160 O SLV 54 12.758 1.139 19.470 1.00 0.00 +ATOM 161 H SLV 54 13.214 0.318 19.223 1.00 0.00 +ATOM 162 H1 SLV 54 11.822 0.891 19.396 1.00 0.00 +ATOM 163 O SLV 55 19.201 17.251 18.473 1.00 0.00 +ATOM 164 H SLV 55 19.442 16.325 18.333 1.00 0.00 +ATOM 165 H1 SLV 55 19.812 17.762 17.917 1.00 0.00 +ATOM 166 O SLV 56 2.257 6.932 8.999 1.00 0.00 +ATOM 167 H SLV 56 1.592 7.468 9.472 1.00 0.00 +ATOM 168 H1 SLV 56 1.759 6.495 8.286 1.00 0.00 +ATOM 169 O SLV 57 18.705 14.812 14.004 1.00 0.00 +ATOM 170 H SLV 57 18.566 14.887 13.044 1.00 0.00 +ATOM 171 H1 SLV 57 17.823 14.628 14.377 1.00 0.00 +ATOM 172 O SLV 58 4.525 20.293 1.895 1.00 0.00 +ATOM 173 H SLV 58 3.979 20.585 1.135 1.00 0.00 +ATOM 174 H1 SLV 58 5.450 20.538 1.675 1.00 0.00 +ATOM 175 O SLV 59 10.902 9.736 5.522 1.00 0.00 +ATOM 176 H SLV 59 11.605 9.172 5.933 1.00 0.00 +ATOM 177 H1 SLV 59 10.236 9.884 6.225 1.00 0.00 +ATOM 178 O SLV 60 8.212 13.582 15.598 1.00 0.00 +ATOM 179 H SLV 60 7.442 13.211 16.044 1.00 0.00 +ATOM 180 H1 SLV 60 8.940 12.938 15.620 1.00 0.00 +ATOM 181 O SLV 61 5.157 4.028 5.714 1.00 0.00 +ATOM 182 H SLV 61 5.691 4.340 6.476 1.00 0.00 +ATOM 183 H1 SLV 61 4.939 3.092 5.910 1.00 0.00 +ATOM 184 O SLV 62 20.902 18.593 8.786 1.00 0.00 +ATOM 185 H SLV 62 20.192 19.029 9.284 1.00 0.00 +ATOM 186 H1 SLV 62 21.194 19.313 8.197 1.00 0.00 +ATOM 187 O SLV 63 17.993 2.476 10.098 1.00 0.00 +ATOM 188 H SLV 63 18.032 3.441 10.157 1.00 0.00 +ATOM 189 H1 SLV 63 18.193 2.145 10.998 1.00 0.00 +ATOM 190 O SLV 64 2.811 13.305 13.078 1.00 0.00 +ATOM 191 H SLV 64 3.767 13.067 13.073 1.00 0.00 +ATOM 192 H1 SLV 64 2.475 13.242 13.996 1.00 0.00 +ATOM 193 O SLV 65 11.645 3.536 7.448 1.00 0.00 +ATOM 194 H SLV 65 11.404 4.249 6.827 1.00 0.00 +ATOM 195 H1 SLV 65 11.655 2.733 6.913 1.00 0.00 +ATOM 196 O SLV 66 2.523 18.001 3.227 1.00 0.00 +ATOM 197 H SLV 66 2.564 18.986 3.257 1.00 0.00 +ATOM 198 H1 SLV 66 3.201 17.742 2.558 1.00 0.00 +ATOM 199 O SLV 67 14.873 14.851 1.535 1.00 0.00 +ATOM 200 H SLV 67 15.503 14.302 2.148 1.00 0.00 +ATOM 201 H1 SLV 67 14.392 15.562 2.084 1.00 0.00 +ATOM 202 O SLV 68 2.201 1.290 17.676 1.00 0.00 +ATOM 203 H SLV 68 1.922 1.822 18.461 1.00 0.00 +ATOM 204 H1 SLV 68 1.481 0.684 17.448 1.00 0.00 +ATOM 205 O SLV 69 12.767 5.057 13.526 1.00 0.00 +ATOM 206 H SLV 69 12.945 5.980 13.825 1.00 0.00 +ATOM 207 H1 SLV 69 12.550 5.019 12.572 1.00 0.00 +ATOM 208 O SLV 70 8.096 7.614 14.640 1.00 0.00 +ATOM 209 H SLV 70 7.367 7.221 14.129 1.00 0.00 +ATOM 210 H1 SLV 70 7.664 8.068 15.383 1.00 0.00 +ATOM 211 O SLV 71 17.262 20.825 11.392 1.00 0.00 +ATOM 212 H SLV 71 16.794 20.929 12.247 1.00 0.00 +ATOM 213 H1 SLV 71 17.280 19.878 11.168 1.00 0.00 +ATOM 214 O SLV 72 20.311 8.855 1.049 1.00 0.00 +ATOM 215 H SLV 72 21.235 8.826 1.355 1.00 0.00 +ATOM 216 H1 SLV 72 20.378 8.801 0.082 1.00 0.00 +ATOM 217 O SLV 73 0.074 14.479 12.127 1.00 0.00 +ATOM 218 H SLV 73 20.945 13.946 12.754 1.00 0.00 +ATOM 219 H1 SLV 73 0.770 14.944 12.606 1.00 0.00 +ATOM 220 O SLV 74 21.342 5.531 11.920 1.00 0.00 +ATOM 221 H SLV 74 0.693 6.144 12.173 1.00 0.00 +ATOM 222 H1 SLV 74 0.281 4.698 12.314 1.00 0.00 +ATOM 223 O SLV 75 4.546 1.172 15.639 1.00 0.00 +ATOM 224 H SLV 75 4.732 0.628 14.851 1.00 0.00 +ATOM 225 H1 SLV 75 4.101 0.614 16.298 1.00 0.00 +ATOM 226 O SLV 76 20.487 8.647 10.591 1.00 0.00 +ATOM 227 H SLV 76 20.898 7.772 10.441 1.00 0.00 +ATOM 228 H1 SLV 76 19.974 8.594 11.415 1.00 0.00 +ATOM 229 O SLV 77 14.623 20.978 14.356 1.00 0.00 +ATOM 230 H SLV 77 14.903 21.031 13.439 1.00 0.00 +ATOM 231 H1 SLV 77 13.885 0.226 14.442 1.00 0.00 +ATOM 232 O SLV 78 0.085 20.961 11.557 1.00 0.00 +ATOM 233 H SLV 78 0.030 20.288 10.848 1.00 0.00 +ATOM 234 H1 SLV 78 0.796 0.218 11.268 1.00 0.00 +ATOM 235 O SLV 79 20.980 11.411 12.012 1.00 0.00 +ATOM 236 H SLV 79 21.040 12.112 12.687 1.00 0.00 +ATOM 237 H1 SLV 79 20.101 11.001 12.043 1.00 0.00 +ATOM 238 O SLV 80 3.796 2.045 3.912 1.00 0.00 +ATOM 239 H SLV 80 2.831 1.934 3.900 1.00 0.00 +ATOM 240 H1 SLV 80 3.983 3.003 3.869 1.00 0.00 +ATOM 241 O SLV 81 9.453 12.049 2.843 1.00 0.00 +ATOM 242 H SLV 81 9.852 12.952 2.770 1.00 0.00 +ATOM 243 H1 SLV 81 10.193 11.442 3.099 1.00 0.00 +ATOM 244 O SLV 82 2.842 15.012 2.042 1.00 0.00 +ATOM 245 H SLV 82 2.658 15.564 1.259 1.00 0.00 +ATOM 246 H1 SLV 82 1.973 14.835 2.453 1.00 0.00 +ATOM 247 O SLV 83 4.601 9.700 19.364 1.00 0.00 +ATOM 248 H SLV 83 5.146 9.256 20.034 1.00 0.00 +ATOM 249 H1 SLV 83 4.582 9.004 18.674 1.00 0.00 +ATOM 250 O SLV 84 15.262 5.072 11.527 1.00 0.00 +ATOM 251 H SLV 84 15.134 5.967 11.167 1.00 0.00 +ATOM 252 H1 SLV 84 14.386 4.727 11.778 1.00 0.00 +ATOM 253 O SLV 85 9.029 1.522 6.768 1.00 0.00 +ATOM 254 H SLV 85 8.331 2.089 7.163 1.00 0.00 +ATOM 255 H1 SLV 85 8.621 1.166 5.943 1.00 0.00 +ATOM 256 O SLV 86 9.941 19.619 9.074 1.00 0.00 +ATOM 257 H SLV 86 9.936 19.573 8.100 1.00 0.00 +ATOM 258 H1 SLV 86 9.702 18.725 9.361 1.00 0.00 +ATOM 259 O SLV 87 18.523 14.373 3.299 1.00 0.00 +ATOM 260 H SLV 87 19.217 14.178 3.958 1.00 0.00 +ATOM 261 H1 SLV 87 18.847 15.126 2.772 1.00 0.00 +ATOM 262 O SLV 88 17.829 4.612 6.311 1.00 0.00 +ATOM 263 H SLV 88 17.365 4.047 6.959 1.00 0.00 +ATOM 264 H1 SLV 88 17.547 4.284 5.443 1.00 0.00 +ATOM 265 O SLV 89 14.479 8.121 11.787 1.00 0.00 +ATOM 266 H SLV 89 13.661 7.629 11.571 1.00 0.00 +ATOM 267 H1 SLV 89 14.337 8.557 12.662 1.00 0.00 +ATOM 268 O SLV 90 7.594 3.324 9.758 1.00 0.00 +ATOM 269 H SLV 90 6.795 2.847 10.050 1.00 0.00 +ATOM 270 H1 SLV 90 8.252 3.237 10.475 1.00 0.00 +ATOM 271 O SLV 91 15.362 8.536 17.204 1.00 0.00 +ATOM 272 H SLV 91 15.941 7.818 16.885 1.00 0.00 +ATOM 273 H1 SLV 91 14.789 8.803 16.446 1.00 0.00 +ATOM 274 O SLV 92 7.921 4.220 17.541 1.00 0.00 +ATOM 275 H SLV 92 7.171 4.866 17.532 1.00 0.00 +ATOM 276 H1 SLV 92 8.430 4.382 16.710 1.00 0.00 +ATOM 277 O SLV 93 6.497 12.174 5.080 1.00 0.00 +ATOM 278 H SLV 93 6.083 11.360 5.427 1.00 0.00 +ATOM 279 H1 SLV 93 7.075 11.837 4.375 1.00 0.00 +ATOM 280 O SLV 94 2.594 11.114 3.701 1.00 0.00 +ATOM 281 H SLV 94 3.505 11.289 4.022 1.00 0.00 +ATOM 282 H1 SLV 94 2.297 12.021 3.643 1.00 0.00 +ATOM 283 O SLV 95 8.623 11.123 7.172 1.00 0.00 +ATOM 284 H SLV 95 8.239 10.594 6.442 1.00 0.00 +ATOM 285 H1 SLV 95 8.010 11.013 7.903 1.00 0.00 +ATOM 286 O SLV 96 20.971 18.722 16.361 1.00 0.00 +ATOM 287 H SLV 96 0.553 18.968 16.249 1.00 0.00 +ATOM 288 H1 SLV 96 20.630 18.652 15.447 1.00 0.00 +ATOM 289 O SLV 97 4.256 14.127 8.296 1.00 0.00 +ATOM 290 H SLV 97 3.954 14.053 7.378 1.00 0.00 +ATOM 291 H1 SLV 97 5.048 14.709 8.310 1.00 0.00 +ATOM 292 O SLV 98 19.981 6.557 8.295 1.00 0.00 +ATOM 293 H SLV 98 19.660 6.267 7.421 1.00 0.00 +ATOM 294 H1 SLV 98 19.591 5.950 8.943 1.00 0.00 +ATOM 295 O SLV 99 6.896 18.313 8.081 1.00 0.00 +ATOM 296 H SLV 99 6.823 19.229 7.765 1.00 0.00 +ATOM 297 H1 SLV 99 6.568 18.373 8.991 1.00 0.00 +ATOM 298 O SLV 100 16.754 11.880 6.950 1.00 0.00 +ATOM 299 H SLV 100 17.260 11.072 7.093 1.00 0.00 +ATOM 300 H1 SLV 100 15.980 11.701 7.451 1.00 0.00 +ATOM 301 C URA 101 18.137 18.237 6.235 1.00 0.00 +ATOM 302 O URA 101 17.908 18.297 7.428 1.00 0.00 +ATOM 303 N URA 101 19.427 18.421 5.805 1.00 0.00 +ATOM 304 N1 URA 101 17.301 17.437 5.487 1.00 0.00 +ATOM 305 H URA 101 20.174 18.376 6.491 1.00 0.00 +ATOM 306 H1 URA 101 19.625 18.493 4.814 1.00 0.00 +ATOM 307 H2 URA 101 16.365 17.304 5.854 1.00 0.00 +ATOM 308 H3 URA 101 17.435 17.453 4.478 1.00 0.00 +ATOM 309 C URA 102 20.623 14.797 6.152 1.00 0.00 +ATOM 310 O URA 102 20.949 14.365 5.058 1.00 0.00 +ATOM 311 N URA 102 19.339 14.538 6.635 1.00 0.00 +ATOM 312 N1 URA 102 21.123 16.035 6.482 1.00 0.00 +ATOM 313 H URA 102 18.807 15.263 7.120 1.00 0.00 +ATOM 314 H1 URA 102 18.849 13.760 6.222 1.00 0.00 +ATOM 315 H2 URA 102 0.756 16.147 6.244 1.00 0.00 +ATOM 316 H3 URA 102 20.832 16.437 7.356 1.00 0.00 +ATOM 317 C URA 103 15.619 8.129 6.667 1.00 0.00 +ATOM 318 O URA 103 14.747 8.615 5.980 1.00 0.00 +ATOM 319 N URA 103 15.373 7.889 7.971 1.00 0.00 +ATOM 320 N1 URA 103 16.294 7.196 5.946 1.00 0.00 +ATOM 321 H URA 103 14.454 8.156 8.302 1.00 0.00 +ATOM 322 H1 URA 103 16.071 7.432 8.542 1.00 0.00 +ATOM 323 H2 URA 103 15.932 6.958 5.034 1.00 0.00 +ATOM 324 H3 URA 103 16.936 6.584 6.444 1.00 0.00 +ATOM 325 C URA 104 12.181 6.312 5.223 1.00 0.00 +ATOM 326 O URA 104 11.405 5.463 4.905 1.00 0.00 +ATOM 327 N URA 104 13.063 5.896 6.174 1.00 0.00 +ATOM 328 N1 URA 104 12.543 7.258 4.284 1.00 0.00 +ATOM 329 H URA 104 12.803 5.146 6.783 1.00 0.00 +ATOM 330 H1 URA 104 13.861 6.528 6.352 1.00 0.00 +ATOM 331 H2 URA 104 11.998 7.563 3.508 1.00 0.00 +ATOM 332 H3 URA 104 13.520 7.602 4.285 1.00 0.00 +ATOM 333 C URA 105 10.770 6.926 10.011 1.00 0.00 +ATOM 334 O URA 105 11.470 7.346 10.936 1.00 0.00 +ATOM 335 N URA 105 10.912 5.576 9.635 1.00 0.00 +ATOM 336 N1 URA 105 10.549 7.769 8.911 1.00 0.00 +ATOM 337 H URA 105 11.212 4.847 10.288 1.00 0.00 +ATOM 338 H1 URA 105 10.590 5.312 8.725 1.00 0.00 +ATOM 339 H2 URA 105 10.921 8.691 8.877 1.00 0.00 +ATOM 340 H3 URA 105 9.689 7.557 8.378 1.00 0.00 +ATOM 341 C URA 106 14.956 2.378 3.847 1.00 0.00 +ATOM 342 O URA 106 15.342 1.858 4.859 1.00 0.00 +ATOM 343 N URA 106 14.870 1.706 2.606 1.00 0.00 +ATOM 344 N1 URA 106 14.086 3.472 3.954 1.00 0.00 +ATOM 345 H URA 106 15.177 0.736 2.604 1.00 0.00 +ATOM 346 H1 URA 106 14.781 2.262 1.775 1.00 0.00 +ATOM 347 H2 URA 106 14.089 3.916 4.861 1.00 0.00 +ATOM 348 H3 URA 106 13.292 3.638 3.346 1.00 0.00 +ATOM 349 C URA 107 12.285 8.036 14.987 1.00 0.00 +ATOM 350 O URA 107 13.473 8.085 14.712 1.00 0.00 +ATOM 351 N URA 107 11.372 8.094 13.969 1.00 0.00 +ATOM 352 N1 URA 107 11.877 8.751 16.112 1.00 0.00 +ATOM 353 H URA 107 11.554 7.834 13.000 1.00 0.00 +ATOM 354 H1 URA 107 10.443 8.391 14.214 1.00 0.00 +ATOM 355 H2 URA 107 12.610 9.293 16.545 1.00 0.00 +ATOM 356 H3 URA 107 10.906 8.883 16.381 1.00 0.00 +ATOM 357 C URA 108 0.770 9.734 6.721 1.00 0.00 +ATOM 358 O URA 108 1.669 9.009 6.294 1.00 0.00 +ATOM 359 N URA 108 0.421 10.829 5.964 1.00 0.00 +ATOM 360 N1 URA 108 0.984 10.040 8.051 1.00 0.00 +ATOM 361 H URA 108 0.884 10.977 5.065 1.00 0.00 +ATOM 362 H1 URA 108 0.028 11.607 6.476 1.00 0.00 +ATOM 363 H2 URA 108 1.692 9.582 8.609 1.00 0.00 +ATOM 364 H3 URA 108 0.252 10.553 8.539 1.00 0.00 +ATOM 365 C URA 109 3.305 3.884 20.605 1.00 0.00 +ATOM 366 O URA 109 2.488 4.606 20.038 1.00 0.00 +ATOM 367 N URA 109 3.981 3.025 19.782 1.00 0.00 +ATOM 368 N1 URA 109 4.215 4.428 0.221 1.00 0.00 +ATOM 369 H URA 109 3.681 2.966 18.815 1.00 0.00 +ATOM 370 H1 URA 109 4.640 2.368 20.175 1.00 0.00 +ATOM 371 H2 URA 109 4.349 5.409 0.353 1.00 0.00 +ATOM 372 H3 URA 109 4.861 3.771 0.648 1.00 0.00 +ATOM 373 N AMK 110 9.103 15.013 3.891 1.00 0.00 +ATOM 374 H AMK 110 8.856 15.880 4.365 1.00 0.00 +ATOM 375 H1 AMK 110 8.236 14.749 3.458 1.00 0.00 +ATOM 376 H2 AMK 110 9.278 14.367 4.649 1.00 0.00 +ATOM 377 N AMK 111 9.871 12.245 19.321 1.00 0.00 +ATOM 378 H AMK 111 9.259 13.035 19.557 1.00 0.00 +ATOM 379 H1 AMK 111 10.457 12.114 20.153 1.00 0.00 +ATOM 380 H2 AMK 111 10.518 12.601 18.606 1.00 0.00 +ATOM 381 N AMK 112 0.263 13.470 1.938 1.00 0.00 +ATOM 382 H AMK 112 20.763 12.930 2.097 1.00 0.00 +ATOM 383 H1 AMK 112 1.069 12.841 1.933 1.00 0.00 +ATOM 384 H2 AMK 112 0.346 14.102 2.740 1.00 0.00 +ATOM 385 N AMK 113 4.976 18.133 5.527 1.00 0.00 +ATOM 386 H AMK 113 4.347 18.921 5.719 1.00 0.00 +ATOM 387 H1 AMK 113 4.474 17.473 4.941 1.00 0.00 +ATOM 388 H2 AMK 113 5.063 17.661 6.414 1.00 0.00 +ATOM 389 N AMK 114 11.945 13.796 7.963 1.00 0.00 +ATOM 390 H AMK 114 11.062 13.936 7.444 1.00 0.00 +ATOM 391 H1 AMK 114 11.651 13.558 8.924 1.00 0.00 +ATOM 392 H2 AMK 114 12.443 14.697 8.032 1.00 0.00 +ATOM 393 N AMK 115 20.425 2.684 4.575 1.00 0.00 +ATOM 394 H AMK 115 20.023 1.753 4.429 1.00 0.00 +ATOM 395 H1 AMK 115 20.808 2.680 5.522 1.00 0.00 +ATOM 396 H2 AMK 115 19.651 3.352 4.527 1.00 0.00 +ATOM 397 N AMK 116 3.597 13.162 16.410 1.00 0.00 +ATOM 398 H AMK 116 3.801 12.592 15.583 1.00 0.00 +ATOM 399 H1 AMK 116 4.465 13.392 16.862 1.00 0.00 +ATOM 400 H2 AMK 116 3.177 12.548 17.094 1.00 0.00 +ATOM 401 N AMK 117 10.369 21.116 14.562 1.00 0.00 +ATOM 402 H AMK 117 9.506 0.248 14.296 1.00 0.00 +ATOM 403 H1 AMK 117 10.238 20.129 14.364 1.00 0.00 +ATOM 404 H2 AMK 117 10.401 21.099 15.573 1.00 0.00 +ATOM 405 N AMK 118 1.884 20.954 20.931 1.00 0.00 +ATOM 406 H AMK 118 2.142 20.838 19.928 1.00 0.00 +ATOM 407 H1 AMK 118 0.926 20.600 21.072 1.00 0.00 +ATOM 408 H2 AMK 118 1.788 0.618 21.075 1.00 0.00 +ATOM 409 N AMK 119 2.031 1.778 14.358 1.00 0.00 +ATOM 410 H AMK 119 1.939 1.294 13.460 1.00 0.00 +ATOM 411 H1 AMK 119 1.813 2.765 14.187 1.00 0.00 +ATOM 412 H2 AMK 119 3.017 1.779 14.629 1.00 0.00 +ATOM 413 N AMK 120 18.906 4.050 0.091 1.00 0.00 +ATOM 414 H AMK 120 19.713 3.462 21.211 1.00 0.00 +ATOM 415 H1 AMK 120 18.909 4.287 1.094 1.00 0.00 +ATOM 416 H2 AMK 120 18.038 3.529 21.285 1.00 0.00 +ATOM 417 N AMK 121 19.962 0.640 0.872 1.00 0.00 +ATOM 418 H AMK 121 19.130 0.058 1.052 1.00 0.00 +ATOM 419 H1 AMK 121 19.660 1.474 0.337 1.00 0.00 +ATOM 420 H2 AMK 121 20.655 0.147 0.305 1.00 0.00 +ATOM 421 N AMK 122 2.402 8.762 1.129 1.00 0.00 +ATOM 422 H AMK 122 1.457 8.436 0.966 1.00 0.00 +ATOM 423 H1 AMK 122 2.363 9.357 1.954 1.00 0.00 +ATOM 424 H2 AMK 122 2.536 9.390 0.345 1.00 0.00 +ATOM 425 N AMK 123 20.949 6.858 5.348 1.00 0.00 +ATOM 426 H AMK 123 21.149 6.848 4.349 1.00 0.00 +ATOM 427 H1 AMK 123 21.068 7.838 5.640 1.00 0.00 +ATOM 428 H2 AMK 123 0.411 6.422 5.779 1.00 0.00 +ATOM 429 N AMK 124 15.539 5.294 0.167 1.00 0.00 +ATOM 430 H AMK 124 14.744 5.099 0.790 1.00 0.00 +ATOM 431 H1 AMK 124 15.669 4.486 20.898 1.00 0.00 +ATOM 432 H2 AMK 124 16.348 5.396 0.823 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 2.75000 step= 5500 +REMARK THIS IS A SIMULATION BOX +CRYST1 21.353 21.353 21.353 90.00 90.00 90.00 P 1 1 +MODEL 12 +ATOM 1 O SLV 1 1.906 12.260 20.310 1.00 0.00 +ATOM 2 H SLV 1 1.015 12.093 19.947 1.00 0.00 +ATOM 3 H1 SLV 1 2.054 13.227 20.420 1.00 0.00 +ATOM 4 O SLV 2 0.629 0.120 3.847 1.00 0.00 +ATOM 5 H SLV 2 1.334 0.747 4.116 1.00 0.00 +ATOM 6 H1 SLV 2 0.745 20.657 4.367 1.00 0.00 +ATOM 7 O SLV 3 13.224 17.546 6.643 1.00 0.00 +ATOM 8 H SLV 3 14.094 17.853 7.007 1.00 0.00 +ATOM 9 H1 SLV 3 13.321 17.298 5.714 1.00 0.00 +ATOM 10 O SLV 4 8.779 10.068 17.793 1.00 0.00 +ATOM 11 H SLV 4 8.775 10.540 16.952 1.00 0.00 +ATOM 12 H1 SLV 4 8.438 10.744 18.382 1.00 0.00 +ATOM 13 O SLV 5 11.422 5.021 0.500 1.00 0.00 +ATOM 14 H SLV 5 11.536 4.993 20.887 1.00 0.00 +ATOM 15 H1 SLV 5 12.223 5.301 0.964 1.00 0.00 +ATOM 16 O SLV 6 16.746 0.175 7.229 1.00 0.00 +ATOM 17 H SLV 6 16.885 1.122 7.076 1.00 0.00 +ATOM 18 H1 SLV 6 16.370 0.029 8.120 1.00 0.00 +ATOM 19 O SLV 7 8.271 18.074 13.835 1.00 0.00 +ATOM 20 H SLV 7 9.087 18.385 14.256 1.00 0.00 +ATOM 21 H1 SLV 7 8.190 18.464 12.946 1.00 0.00 +ATOM 22 O SLV 8 1.930 17.209 10.046 1.00 0.00 +ATOM 23 H SLV 8 2.340 18.066 9.825 1.00 0.00 +ATOM 24 H1 SLV 8 1.504 17.276 10.922 1.00 0.00 +ATOM 25 O SLV 9 5.552 11.572 11.897 1.00 0.00 +ATOM 26 H SLV 9 6.429 11.443 12.296 1.00 0.00 +ATOM 27 H1 SLV 9 5.589 11.213 11.003 1.00 0.00 +ATOM 28 O SLV 10 17.772 11.316 18.913 1.00 0.00 +ATOM 29 H SLV 10 17.902 10.757 18.129 1.00 0.00 +ATOM 30 H1 SLV 10 17.139 12.008 18.645 1.00 0.00 +ATOM 31 O SLV 11 14.669 20.925 5.327 1.00 0.00 +ATOM 32 H SLV 11 14.551 20.843 6.290 1.00 0.00 +ATOM 33 H1 SLV 11 15.505 0.028 5.147 1.00 0.00 +ATOM 34 O SLV 12 13.658 15.294 19.460 1.00 0.00 +ATOM 35 H SLV 12 13.403 15.649 20.402 1.00 0.00 +ATOM 36 H1 SLV 12 14.575 15.689 19.312 1.00 0.00 +ATOM 37 O SLV 13 20.122 15.273 0.696 1.00 0.00 +ATOM 38 H SLV 13 20.737 15.411 21.322 1.00 0.00 +ATOM 39 H1 SLV 13 20.213 16.063 1.243 1.00 0.00 +ATOM 40 O SLV 14 3.362 3.386 7.015 1.00 0.00 +ATOM 41 H SLV 14 2.623 3.519 6.399 1.00 0.00 +ATOM 42 H1 SLV 14 3.147 2.613 7.588 1.00 0.00 +ATOM 43 O SLV 15 16.619 9.795 3.436 1.00 0.00 +ATOM 44 H SLV 15 16.318 9.602 2.528 1.00 0.00 +ATOM 45 H1 SLV 15 16.548 8.999 3.992 1.00 0.00 +ATOM 46 O SLV 16 18.475 14.311 8.727 1.00 0.00 +ATOM 47 H SLV 16 19.032 13.498 8.731 1.00 0.00 +ATOM 48 H1 SLV 16 17.870 14.186 7.971 1.00 0.00 +ATOM 49 O SLV 17 7.049 2.748 21.223 1.00 0.00 +ATOM 50 H SLV 17 7.170 3.442 20.541 1.00 0.00 +ATOM 51 H1 SLV 17 7.839 2.171 21.134 1.00 0.00 +ATOM 52 O SLV 18 16.355 11.126 0.852 1.00 0.00 +ATOM 53 H SLV 18 16.141 10.805 21.312 1.00 0.00 +ATOM 54 H1 SLV 18 17.328 11.158 0.882 1.00 0.00 +ATOM 55 O SLV 19 3.549 15.574 16.525 1.00 0.00 +ATOM 56 H SLV 19 3.407 15.208 15.637 1.00 0.00 +ATOM 57 H1 SLV 19 3.426 16.538 16.556 1.00 0.00 +ATOM 58 O SLV 20 17.825 16.656 10.966 1.00 0.00 +ATOM 59 H SLV 20 17.841 17.194 10.146 1.00 0.00 +ATOM 60 H1 SLV 20 16.947 16.821 11.386 1.00 0.00 +ATOM 61 O SLV 21 8.595 2.202 11.991 1.00 0.00 +ATOM 62 H SLV 21 8.798 2.180 12.948 1.00 0.00 +ATOM 63 H1 SLV 21 8.881 1.383 11.587 1.00 0.00 +ATOM 64 O SLV 22 20.038 18.201 0.036 1.00 0.00 +ATOM 65 H SLV 22 19.839 19.020 0.513 1.00 0.00 +ATOM 66 H1 SLV 22 20.953 18.335 21.075 1.00 0.00 +ATOM 67 O SLV 23 15.458 15.113 9.454 1.00 0.00 +ATOM 68 H SLV 23 14.565 14.997 9.877 1.00 0.00 +ATOM 69 H1 SLV 23 16.048 14.860 10.196 1.00 0.00 +ATOM 70 O SLV 24 5.746 9.599 5.143 1.00 0.00 +ATOM 71 H SLV 24 6.199 8.784 4.910 1.00 0.00 +ATOM 72 H1 SLV 24 5.054 9.261 5.734 1.00 0.00 +ATOM 73 O SLV 25 13.161 5.710 17.669 1.00 0.00 +ATOM 74 H SLV 25 14.005 5.737 18.109 1.00 0.00 +ATOM 75 H1 SLV 25 12.721 4.855 17.755 1.00 0.00 +ATOM 76 O SLV 26 8.182 6.853 18.386 1.00 0.00 +ATOM 77 H SLV 26 7.913 6.212 17.691 1.00 0.00 +ATOM 78 H1 SLV 26 7.334 7.252 18.650 1.00 0.00 +ATOM 79 O SLV 27 7.449 0.234 4.671 1.00 0.00 +ATOM 80 H SLV 27 6.607 21.103 4.593 1.00 0.00 +ATOM 81 H1 SLV 27 7.454 0.877 3.943 1.00 0.00 +ATOM 82 O SLV 28 10.418 18.466 19.752 1.00 0.00 +ATOM 83 H SLV 28 10.943 18.885 20.445 1.00 0.00 +ATOM 84 H1 SLV 28 10.733 17.558 19.635 1.00 0.00 +ATOM 85 O SLV 29 0.075 3.399 1.406 1.00 0.00 +ATOM 86 H SLV 29 21.323 4.023 0.641 1.00 0.00 +ATOM 87 H1 SLV 29 21.083 3.844 2.208 1.00 0.00 +ATOM 88 O SLV 30 13.601 2.513 10.815 1.00 0.00 +ATOM 89 H SLV 30 13.351 3.340 11.261 1.00 0.00 +ATOM 90 H1 SLV 30 13.421 1.920 11.538 1.00 0.00 +ATOM 91 O SLV 31 13.022 20.825 8.020 1.00 0.00 +ATOM 92 H SLV 31 12.500 0.282 7.882 1.00 0.00 +ATOM 93 H1 SLV 31 12.879 20.522 8.938 1.00 0.00 +ATOM 94 O SLV 32 19.959 11.254 9.772 1.00 0.00 +ATOM 95 H SLV 32 19.090 11.159 10.183 1.00 0.00 +ATOM 96 H1 SLV 32 20.538 11.727 10.394 1.00 0.00 +ATOM 97 O SLV 33 2.950 6.787 18.897 1.00 0.00 +ATOM 98 H SLV 33 2.643 6.310 19.699 1.00 0.00 +ATOM 99 H1 SLV 33 2.297 6.536 18.227 1.00 0.00 +ATOM 100 O SLV 34 3.195 16.119 6.343 1.00 0.00 +ATOM 101 H SLV 34 4.024 16.485 6.749 1.00 0.00 +ATOM 102 H1 SLV 34 3.494 15.313 5.851 1.00 0.00 +ATOM 103 O SLV 35 14.568 10.843 9.153 1.00 0.00 +ATOM 104 H SLV 35 15.158 11.515 9.521 1.00 0.00 +ATOM 105 H1 SLV 35 14.871 10.766 8.230 1.00 0.00 +ATOM 106 O SLV 36 17.437 20.929 3.131 1.00 0.00 +ATOM 107 H SLV 36 18.399 20.818 3.228 1.00 0.00 +ATOM 108 H1 SLV 36 17.020 20.042 3.056 1.00 0.00 +ATOM 109 O SLV 37 13.656 7.790 20.588 1.00 0.00 +ATOM 110 H SLV 37 14.606 7.960 20.563 1.00 0.00 +ATOM 111 H1 SLV 37 13.260 8.296 21.318 1.00 0.00 +ATOM 112 O SLV 38 12.388 17.337 1.330 1.00 0.00 +ATOM 113 H SLV 38 12.923 16.520 1.432 1.00 0.00 +ATOM 114 H1 SLV 38 12.676 17.954 2.035 1.00 0.00 +ATOM 115 O SLV 39 6.539 12.455 18.558 1.00 0.00 +ATOM 116 H SLV 39 6.649 11.697 17.958 1.00 0.00 +ATOM 117 H1 SLV 39 6.497 12.165 19.487 1.00 0.00 +ATOM 118 O SLV 40 1.679 15.928 19.857 1.00 0.00 +ATOM 119 H SLV 40 2.061 16.829 19.866 1.00 0.00 +ATOM 120 H1 SLV 40 2.024 15.426 20.613 1.00 0.00 +ATOM 121 O SLV 41 14.602 20.889 11.068 1.00 0.00 +ATOM 122 H SLV 41 14.143 21.285 11.825 1.00 0.00 +ATOM 123 H1 SLV 41 14.725 19.919 11.203 1.00 0.00 +ATOM 124 O SLV 42 16.956 20.046 19.371 1.00 0.00 +ATOM 125 H SLV 42 16.484 19.578 20.080 1.00 0.00 +ATOM 126 H1 SLV 42 17.734 19.515 19.123 1.00 0.00 +ATOM 127 O SLV 43 14.880 3.212 7.485 1.00 0.00 +ATOM 128 H SLV 43 14.160 2.958 8.080 1.00 0.00 +ATOM 129 H1 SLV 43 15.338 2.426 7.148 1.00 0.00 +ATOM 130 O SLV 44 12.695 11.781 12.370 1.00 0.00 +ATOM 131 H SLV 44 12.445 11.423 11.493 1.00 0.00 +ATOM 132 H1 SLV 44 12.649 11.057 13.014 1.00 0.00 +ATOM 133 O SLV 45 5.465 3.890 12.355 1.00 0.00 +ATOM 134 H SLV 45 6.433 3.946 12.259 1.00 0.00 +ATOM 135 H1 SLV 45 5.090 3.958 11.464 1.00 0.00 +ATOM 136 O SLV 46 15.258 14.440 4.880 1.00 0.00 +ATOM 137 H SLV 46 15.499 13.742 5.527 1.00 0.00 +ATOM 138 H1 SLV 46 15.585 14.161 4.012 1.00 0.00 +ATOM 139 O SLV 47 4.910 20.855 18.567 1.00 0.00 +ATOM 140 H SLV 47 5.677 21.229 18.123 1.00 0.00 +ATOM 141 H1 SLV 47 4.147 20.820 17.949 1.00 0.00 +ATOM 142 O SLV 48 13.677 9.379 1.728 1.00 0.00 +ATOM 143 H SLV 48 12.867 9.340 2.299 1.00 0.00 +ATOM 144 H1 SLV 48 14.233 10.116 2.066 1.00 0.00 +ATOM 145 O SLV 49 12.690 12.064 18.064 1.00 0.00 +ATOM 146 H SLV 49 12.033 11.360 17.947 1.00 0.00 +ATOM 147 H1 SLV 49 12.832 12.551 17.222 1.00 0.00 +ATOM 148 O SLV 50 11.550 19.727 17.322 1.00 0.00 +ATOM 149 H SLV 50 10.610 19.534 17.133 1.00 0.00 +ATOM 150 H1 SLV 50 11.863 19.041 17.939 1.00 0.00 +ATOM 151 O SLV 51 20.375 0.277 7.500 1.00 0.00 +ATOM 152 H SLV 51 19.591 0.035 8.042 1.00 0.00 +ATOM 153 H1 SLV 51 20.690 1.129 7.853 1.00 0.00 +ATOM 154 O SLV 52 16.288 18.646 8.893 1.00 0.00 +ATOM 155 H SLV 52 16.637 19.245 8.208 1.00 0.00 +ATOM 156 H1 SLV 52 16.116 17.795 8.463 1.00 0.00 +ATOM 157 O SLV 53 12.754 20.725 2.319 1.00 0.00 +ATOM 158 H SLV 53 12.699 21.182 1.447 1.00 0.00 +ATOM 159 H1 SLV 53 12.016 21.038 2.855 1.00 0.00 +ATOM 160 O SLV 54 12.270 0.973 21.247 1.00 0.00 +ATOM 161 H SLV 54 11.872 1.543 20.563 1.00 0.00 +ATOM 162 H1 SLV 54 12.069 0.063 20.947 1.00 0.00 +ATOM 163 O SLV 55 17.997 18.241 17.108 1.00 0.00 +ATOM 164 H SLV 55 17.982 18.079 16.124 1.00 0.00 +ATOM 165 H1 SLV 55 18.426 17.459 17.553 1.00 0.00 +ATOM 166 O SLV 56 3.046 7.185 7.630 1.00 0.00 +ATOM 167 H SLV 56 2.282 6.636 7.862 1.00 0.00 +ATOM 168 H1 SLV 56 3.671 6.602 7.180 1.00 0.00 +ATOM 169 O SLV 57 18.037 15.556 14.500 1.00 0.00 +ATOM 170 H SLV 57 18.695 15.469 13.769 1.00 0.00 +ATOM 171 H1 SLV 57 17.207 15.173 14.144 1.00 0.00 +ATOM 172 O SLV 58 5.369 19.467 1.873 1.00 0.00 +ATOM 173 H SLV 58 4.832 20.037 2.455 1.00 0.00 +ATOM 174 H1 SLV 58 4.714 18.863 1.465 1.00 0.00 +ATOM 175 O SLV 59 11.360 11.282 5.529 1.00 0.00 +ATOM 176 H SLV 59 11.196 12.222 5.363 1.00 0.00 +ATOM 177 H1 SLV 59 11.095 10.857 4.701 1.00 0.00 +ATOM 178 O SLV 60 8.413 12.476 15.879 1.00 0.00 +ATOM 179 H SLV 60 8.435 12.591 14.924 1.00 0.00 +ATOM 180 H1 SLV 60 8.185 13.321 16.291 1.00 0.00 +ATOM 181 O SLV 61 6.513 3.609 6.287 1.00 0.00 +ATOM 182 H SLV 61 5.752 3.942 6.778 1.00 0.00 +ATOM 183 H1 SLV 61 7.272 3.855 6.836 1.00 0.00 +ATOM 184 O SLV 62 20.205 18.142 8.655 1.00 0.00 +ATOM 185 H SLV 62 20.217 17.184 8.484 1.00 0.00 +ATOM 186 H1 SLV 62 19.314 18.424 8.368 1.00 0.00 +ATOM 187 O SLV 63 17.697 2.405 9.401 1.00 0.00 +ATOM 188 H SLV 63 16.807 2.338 9.785 1.00 0.00 +ATOM 189 H1 SLV 63 18.038 1.504 9.231 1.00 0.00 +ATOM 190 O SLV 64 4.099 14.326 13.850 1.00 0.00 +ATOM 191 H SLV 64 4.744 14.621 14.529 1.00 0.00 +ATOM 192 H1 SLV 64 3.875 13.405 14.065 1.00 0.00 +ATOM 193 O SLV 65 12.037 2.707 7.845 1.00 0.00 +ATOM 194 H SLV 65 12.713 2.194 7.375 1.00 0.00 +ATOM 195 H1 SLV 65 11.447 2.084 8.294 1.00 0.00 +ATOM 196 O SLV 66 1.910 17.961 3.174 1.00 0.00 +ATOM 197 H SLV 66 1.088 17.472 2.987 1.00 0.00 +ATOM 198 H1 SLV 66 2.578 17.257 3.186 1.00 0.00 +ATOM 199 O SLV 67 13.924 14.197 0.773 1.00 0.00 +ATOM 200 H SLV 67 13.485 15.096 0.819 1.00 0.00 +ATOM 201 H1 SLV 67 13.438 13.457 0.344 1.00 0.00 +ATOM 202 O SLV 68 0.132 1.362 18.224 1.00 0.00 +ATOM 203 H SLV 68 0.209 0.830 19.038 1.00 0.00 +ATOM 204 H1 SLV 68 20.928 2.114 18.436 1.00 0.00 +ATOM 205 O SLV 69 12.686 4.542 14.413 1.00 0.00 +ATOM 206 H SLV 69 13.245 4.225 15.145 1.00 0.00 +ATOM 207 H1 SLV 69 12.879 5.470 14.202 1.00 0.00 +ATOM 208 O SLV 70 7.672 9.066 14.191 1.00 0.00 +ATOM 209 H SLV 70 8.343 9.759 14.235 1.00 0.00 +ATOM 210 H1 SLV 70 7.243 9.113 15.051 1.00 0.00 +ATOM 211 O SLV 71 18.852 20.335 11.169 1.00 0.00 +ATOM 212 H SLV 71 18.348 20.580 11.975 1.00 0.00 +ATOM 213 H1 SLV 71 18.924 19.364 11.179 1.00 0.00 +ATOM 214 O SLV 72 18.264 8.637 1.181 1.00 0.00 +ATOM 215 H SLV 72 18.507 7.820 1.671 1.00 0.00 +ATOM 216 H1 SLV 72 19.057 9.200 1.292 1.00 0.00 +ATOM 217 O SLV 73 21.251 14.940 10.646 1.00 0.00 +ATOM 218 H SLV 73 0.729 14.453 10.589 1.00 0.00 +ATOM 219 H1 SLV 73 0.165 15.884 10.646 1.00 0.00 +ATOM 220 O SLV 74 0.494 4.980 13.984 1.00 0.00 +ATOM 221 H SLV 74 21.188 4.779 14.654 1.00 0.00 +ATOM 222 H1 SLV 74 0.368 5.908 13.745 1.00 0.00 +ATOM 223 O SLV 75 4.731 2.040 16.158 1.00 0.00 +ATOM 224 H SLV 75 4.111 2.155 15.414 1.00 0.00 +ATOM 225 H1 SLV 75 4.972 2.932 16.445 1.00 0.00 +ATOM 226 O SLV 76 19.983 7.910 10.245 1.00 0.00 +ATOM 227 H SLV 76 19.295 8.558 10.474 1.00 0.00 +ATOM 228 H1 SLV 76 19.487 7.106 10.021 1.00 0.00 +ATOM 229 O SLV 77 15.540 1.291 13.477 1.00 0.00 +ATOM 230 H SLV 77 16.182 1.087 14.177 1.00 0.00 +ATOM 231 H1 SLV 77 15.952 1.067 12.621 1.00 0.00 +ATOM 232 O SLV 78 0.706 20.146 10.782 1.00 0.00 +ATOM 233 H SLV 78 1.305 20.080 10.028 1.00 0.00 +ATOM 234 H1 SLV 78 21.153 20.119 10.417 1.00 0.00 +ATOM 235 O SLV 79 20.757 10.462 13.384 1.00 0.00 +ATOM 236 H SLV 79 20.175 11.214 13.630 1.00 0.00 +ATOM 237 H1 SLV 79 20.494 9.787 14.049 1.00 0.00 +ATOM 238 O SLV 80 3.326 2.432 3.699 1.00 0.00 +ATOM 239 H SLV 80 2.764 2.231 2.939 1.00 0.00 +ATOM 240 H1 SLV 80 4.193 2.681 3.324 1.00 0.00 +ATOM 241 O SLV 81 9.696 12.028 1.869 1.00 0.00 +ATOM 242 H SLV 81 9.266 12.418 1.082 1.00 0.00 +ATOM 243 H1 SLV 81 9.761 12.779 2.477 1.00 0.00 +ATOM 244 O SLV 82 3.065 14.743 1.062 1.00 0.00 +ATOM 245 H SLV 82 3.000 15.216 1.911 1.00 0.00 +ATOM 246 H1 SLV 82 3.395 13.858 1.319 1.00 0.00 +ATOM 247 O SLV 83 4.450 10.306 20.311 1.00 0.00 +ATOM 248 H SLV 83 4.195 10.049 21.209 1.00 0.00 +ATOM 249 H1 SLV 83 4.243 11.256 20.331 1.00 0.00 +ATOM 250 O SLV 84 14.792 5.775 10.715 1.00 0.00 +ATOM 251 H SLV 84 15.669 6.203 10.662 1.00 0.00 +ATOM 252 H1 SLV 84 14.208 6.512 10.966 1.00 0.00 +ATOM 253 O SLV 85 9.259 1.628 6.728 1.00 0.00 +ATOM 254 H SLV 85 8.848 1.383 5.881 1.00 0.00 +ATOM 255 H1 SLV 85 10.168 1.943 6.562 1.00 0.00 +ATOM 256 O SLV 86 9.358 19.873 10.269 1.00 0.00 +ATOM 257 H SLV 86 10.311 20.051 10.194 1.00 0.00 +ATOM 258 H1 SLV 86 8.962 20.243 9.462 1.00 0.00 +ATOM 259 O SLV 87 17.285 14.298 2.898 1.00 0.00 +ATOM 260 H SLV 87 17.390 15.011 2.270 1.00 0.00 +ATOM 261 H1 SLV 87 16.565 13.720 2.610 1.00 0.00 +ATOM 262 O SLV 88 16.889 5.058 7.144 1.00 0.00 +ATOM 263 H SLV 88 16.252 4.342 7.390 1.00 0.00 +ATOM 264 H1 SLV 88 17.589 5.031 7.819 1.00 0.00 +ATOM 265 O SLV 89 15.248 8.435 11.610 1.00 0.00 +ATOM 266 H SLV 89 14.888 9.186 11.123 1.00 0.00 +ATOM 267 H1 SLV 89 14.717 8.215 12.404 1.00 0.00 +ATOM 268 O SLV 90 7.603 3.778 9.448 1.00 0.00 +ATOM 269 H SLV 90 7.731 3.518 10.388 1.00 0.00 +ATOM 270 H1 SLV 90 7.235 4.686 9.445 1.00 0.00 +ATOM 271 O SLV 91 13.881 9.445 16.714 1.00 0.00 +ATOM 272 H SLV 91 14.356 9.224 15.897 1.00 0.00 +ATOM 273 H1 SLV 91 13.372 8.648 16.957 1.00 0.00 +ATOM 274 O SLV 92 6.921 3.796 17.812 1.00 0.00 +ATOM 275 H SLV 92 6.900 3.958 16.846 1.00 0.00 +ATOM 276 H1 SLV 92 6.684 2.870 18.009 1.00 0.00 +ATOM 277 O SLV 93 7.322 12.379 4.338 1.00 0.00 +ATOM 278 H SLV 93 6.769 13.112 4.660 1.00 0.00 +ATOM 279 H1 SLV 93 6.952 11.630 4.834 1.00 0.00 +ATOM 280 O SLV 94 3.019 12.023 3.679 1.00 0.00 +ATOM 281 H SLV 94 2.790 11.118 3.980 1.00 0.00 +ATOM 282 H1 SLV 94 2.219 12.559 3.733 1.00 0.00 +ATOM 283 O SLV 95 9.019 11.579 8.405 1.00 0.00 +ATOM 284 H SLV 95 8.430 11.147 7.757 1.00 0.00 +ATOM 285 H1 SLV 95 8.581 12.360 8.767 1.00 0.00 +ATOM 286 O SLV 96 0.897 18.626 15.205 1.00 0.00 +ATOM 287 H SLV 96 1.577 18.439 15.869 1.00 0.00 +ATOM 288 H1 SLV 96 0.045 18.375 15.611 1.00 0.00 +ATOM 289 O SLV 97 3.816 13.525 9.150 1.00 0.00 +ATOM 290 H SLV 97 3.157 13.462 9.863 1.00 0.00 +ATOM 291 H1 SLV 97 4.679 13.699 9.557 1.00 0.00 +ATOM 292 O SLV 98 19.430 7.381 6.867 1.00 0.00 +ATOM 293 H SLV 98 20.088 7.947 7.302 1.00 0.00 +ATOM 294 H1 SLV 98 19.676 7.301 5.946 1.00 0.00 +ATOM 295 O SLV 99 5.432 19.172 8.794 1.00 0.00 +ATOM 296 H SLV 99 5.168 19.919 8.218 1.00 0.00 +ATOM 297 H1 SLV 99 5.323 19.511 9.708 1.00 0.00 +ATOM 298 O SLV 100 17.780 11.265 6.464 1.00 0.00 +ATOM 299 H SLV 100 17.726 11.623 5.570 1.00 0.00 +ATOM 300 H1 SLV 100 17.036 10.671 6.453 1.00 0.00 +ATOM 301 C URA 101 17.489 18.180 6.169 1.00 0.00 +ATOM 302 O URA 101 18.048 17.469 6.979 1.00 0.00 +ATOM 303 N URA 101 18.101 19.321 5.799 1.00 0.00 +ATOM 304 N1 URA 101 16.157 17.987 5.767 1.00 0.00 +ATOM 305 H URA 101 19.103 19.313 5.877 1.00 0.00 +ATOM 306 H1 URA 101 17.677 19.903 5.084 1.00 0.00 +ATOM 307 H2 URA 101 15.822 17.033 5.845 1.00 0.00 +ATOM 308 H3 URA 101 15.535 18.725 5.485 1.00 0.00 +ATOM 309 C URA 102 20.410 14.619 5.725 1.00 0.00 +ATOM 310 O URA 102 20.880 13.697 5.105 1.00 0.00 +ATOM 311 N URA 102 19.223 15.228 5.381 1.00 0.00 +ATOM 312 N1 URA 102 21.242 15.350 6.588 1.00 0.00 +ATOM 313 H URA 102 18.958 16.087 5.840 1.00 0.00 +ATOM 314 H1 URA 102 18.662 14.851 4.620 1.00 0.00 +ATOM 315 H2 URA 102 0.887 15.185 6.590 1.00 0.00 +ATOM 316 H3 URA 102 20.826 16.012 7.240 1.00 0.00 +ATOM 317 C URA 103 16.069 8.290 6.238 1.00 0.00 +ATOM 318 O URA 103 15.195 9.109 6.210 1.00 0.00 +ATOM 319 N URA 103 16.492 7.805 7.486 1.00 0.00 +ATOM 320 N1 URA 103 16.334 7.468 5.179 1.00 0.00 +ATOM 321 H URA 103 16.070 8.079 8.366 1.00 0.00 +ATOM 322 H1 URA 103 17.226 7.094 7.524 1.00 0.00 +ATOM 323 H2 URA 103 15.874 7.596 4.288 1.00 0.00 +ATOM 324 H3 URA 103 16.900 6.654 5.350 1.00 0.00 +ATOM 325 C URA 104 12.574 6.195 6.039 1.00 0.00 +ATOM 326 O URA 104 11.474 5.637 6.184 1.00 0.00 +ATOM 327 N URA 104 13.607 5.797 6.882 1.00 0.00 +ATOM 328 N1 URA 104 12.585 7.609 6.046 1.00 0.00 +ATOM 329 H URA 104 13.433 4.940 7.399 1.00 0.00 +ATOM 330 H1 URA 104 14.307 6.382 7.231 1.00 0.00 +ATOM 331 H2 URA 104 11.716 7.972 5.639 1.00 0.00 +ATOM 332 H3 URA 104 13.435 8.122 6.225 1.00 0.00 +ATOM 333 C URA 105 11.238 7.077 9.401 1.00 0.00 +ATOM 334 O URA 105 12.037 7.755 10.011 1.00 0.00 +ATOM 335 N URA 105 11.387 5.720 9.288 1.00 0.00 +ATOM 336 N1 URA 105 10.485 7.681 8.402 1.00 0.00 +ATOM 337 H URA 105 11.938 5.416 10.051 1.00 0.00 +ATOM 338 H1 URA 105 10.909 5.088 8.650 1.00 0.00 +ATOM 339 H2 URA 105 10.780 8.605 8.064 1.00 0.00 +ATOM 340 H3 URA 105 9.860 7.156 7.842 1.00 0.00 +ATOM 341 C URA 106 15.059 3.071 3.548 1.00 0.00 +ATOM 342 O URA 106 15.740 2.790 4.561 1.00 0.00 +ATOM 343 N URA 106 15.175 2.250 2.435 1.00 0.00 +ATOM 344 N1 URA 106 13.781 3.510 3.807 1.00 0.00 +ATOM 345 H URA 106 16.019 1.712 2.321 1.00 0.00 +ATOM 346 H1 URA 106 14.411 2.047 1.793 1.00 0.00 +ATOM 347 H2 URA 106 13.422 3.476 4.755 1.00 0.00 +ATOM 348 H3 URA 106 13.239 3.862 3.031 1.00 0.00 +ATOM 349 C URA 107 12.139 7.806 14.051 1.00 0.00 +ATOM 350 O URA 107 13.353 7.842 14.069 1.00 0.00 +ATOM 351 N URA 107 11.456 8.108 12.883 1.00 0.00 +ATOM 352 N1 URA 107 11.345 7.549 15.156 1.00 0.00 +ATOM 353 H URA 107 11.996 8.250 12.042 1.00 0.00 +ATOM 354 H1 URA 107 10.533 8.513 12.975 1.00 0.00 +ATOM 355 H2 URA 107 11.787 7.450 16.066 1.00 0.00 +ATOM 356 H3 URA 107 10.357 7.371 15.055 1.00 0.00 +ATOM 357 C URA 108 0.861 10.355 6.761 1.00 0.00 +ATOM 358 O URA 108 1.590 10.391 5.805 1.00 0.00 +ATOM 359 N URA 108 21.223 11.240 6.858 1.00 0.00 +ATOM 360 N1 URA 108 0.791 9.270 7.643 1.00 0.00 +ATOM 361 H URA 108 21.184 11.981 6.184 1.00 0.00 +ATOM 362 H1 URA 108 20.390 10.997 7.396 1.00 0.00 +ATOM 363 H2 URA 108 1.425 8.528 7.355 1.00 0.00 +ATOM 364 H3 URA 108 0.289 9.261 8.519 1.00 0.00 +ATOM 365 C URA 109 3.127 3.535 20.385 1.00 0.00 +ATOM 366 O URA 109 2.046 3.979 20.104 1.00 0.00 +ATOM 367 N URA 109 3.777 2.837 19.401 1.00 0.00 +ATOM 368 N1 URA 109 3.965 4.126 21.231 1.00 0.00 +ATOM 369 H URA 109 3.308 2.700 18.542 1.00 0.00 +ATOM 370 H1 URA 109 4.582 2.250 19.631 1.00 0.00 +ATOM 371 H2 URA 109 3.726 5.051 0.248 1.00 0.00 +ATOM 372 H3 URA 109 4.895 3.802 0.022 1.00 0.00 +ATOM 373 N AMK 110 9.136 15.264 3.871 1.00 0.00 +ATOM 374 H AMK 110 8.535 14.717 4.513 1.00 0.00 +ATOM 375 H1 AMK 110 9.483 16.117 4.317 1.00 0.00 +ATOM 376 H2 AMK 110 8.461 15.585 3.154 1.00 0.00 +ATOM 377 N AMK 111 10.481 14.730 18.640 1.00 0.00 +ATOM 378 H AMK 111 11.258 14.378 19.199 1.00 0.00 +ATOM 379 H1 AMK 111 10.830 15.423 17.997 1.00 0.00 +ATOM 380 H2 AMK 111 9.797 15.162 19.265 1.00 0.00 +ATOM 381 N AMK 112 20.743 12.070 1.998 1.00 0.00 +ATOM 382 H AMK 112 20.150 11.266 2.190 1.00 0.00 +ATOM 383 H1 AMK 112 0.249 11.696 1.603 1.00 0.00 +ATOM 384 H2 AMK 112 20.980 12.493 2.887 1.00 0.00 +ATOM 385 N AMK 113 6.117 18.867 5.369 1.00 0.00 +ATOM 386 H AMK 113 6.186 18.770 6.373 1.00 0.00 +ATOM 387 H1 AMK 113 5.736 18.053 4.952 1.00 0.00 +ATOM 388 H2 AMK 113 7.022 19.030 4.983 1.00 0.00 +ATOM 389 N AMK 114 10.541 15.661 7.421 1.00 0.00 +ATOM 390 H AMK 114 10.054 16.539 7.525 1.00 0.00 +ATOM 391 H1 AMK 114 11.195 15.619 8.188 1.00 0.00 +ATOM 392 H2 AMK 114 11.060 15.697 6.548 1.00 0.00 +ATOM 393 N AMK 115 19.459 2.891 4.023 1.00 0.00 +ATOM 394 H AMK 115 19.811 1.987 4.361 1.00 0.00 +ATOM 395 H1 AMK 115 18.879 2.723 3.195 1.00 0.00 +ATOM 396 H2 AMK 115 20.245 3.451 3.697 1.00 0.00 +ATOM 397 N AMK 116 3.956 11.687 16.682 1.00 0.00 +ATOM 398 H AMK 116 4.397 10.869 16.271 1.00 0.00 +ATOM 399 H1 AMK 116 4.626 12.234 17.211 1.00 0.00 +ATOM 400 H2 AMK 116 3.373 11.276 17.397 1.00 0.00 +ATOM 401 N AMK 117 11.611 1.735 13.684 1.00 0.00 +ATOM 402 H AMK 117 12.303 1.436 14.380 1.00 0.00 +ATOM 403 H1 AMK 117 12.004 1.555 12.754 1.00 0.00 +ATOM 404 H2 AMK 117 11.432 2.718 13.871 1.00 0.00 +ATOM 405 N AMK 118 2.725 0.847 0.915 1.00 0.00 +ATOM 406 H AMK 118 3.686 0.492 0.854 1.00 0.00 +ATOM 407 H1 AMK 118 2.517 1.215 21.333 1.00 0.00 +ATOM 408 H2 AMK 118 2.734 1.606 1.587 1.00 0.00 +ATOM 409 N AMK 119 0.285 1.603 13.811 1.00 0.00 +ATOM 410 H AMK 119 21.346 1.728 12.842 1.00 0.00 +ATOM 411 H1 AMK 119 1.060 2.243 13.982 1.00 0.00 +ATOM 412 H2 AMK 119 0.701 0.670 13.846 1.00 0.00 +ATOM 413 N AMK 120 18.240 2.917 0.511 1.00 0.00 +ATOM 414 H AMK 120 18.732 3.253 21.013 1.00 0.00 +ATOM 415 H1 AMK 120 18.911 3.062 1.306 1.00 0.00 +ATOM 416 H2 AMK 120 18.227 1.898 0.369 1.00 0.00 +ATOM 417 N AMK 121 20.126 0.170 0.109 1.00 0.00 +ATOM 418 H AMK 121 20.164 21.006 20.578 1.00 0.00 +ATOM 419 H1 AMK 121 19.950 1.150 21.201 1.00 0.00 +ATOM 420 H2 AMK 121 21.084 0.160 0.453 1.00 0.00 +ATOM 421 N AMK 122 1.955 9.418 1.343 1.00 0.00 +ATOM 422 H AMK 122 1.924 9.310 2.353 1.00 0.00 +ATOM 423 H1 AMK 122 1.911 10.418 1.132 1.00 0.00 +ATOM 424 H2 AMK 122 1.155 8.977 0.906 1.00 0.00 +ATOM 425 N AMK 123 0.682 5.696 4.685 1.00 0.00 +ATOM 426 H AMK 123 1.502 6.114 5.114 1.00 0.00 +ATOM 427 H1 AMK 123 0.989 4.778 4.346 1.00 0.00 +ATOM 428 H2 AMK 123 0.431 6.265 3.877 1.00 0.00 +ATOM 429 N AMK 124 16.166 5.915 1.004 1.00 0.00 +ATOM 430 H AMK 124 16.248 6.323 0.087 1.00 0.00 +ATOM 431 H1 AMK 124 16.265 4.921 0.884 1.00 0.00 +ATOM 432 H2 AMK 124 15.243 6.069 1.381 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 3.00000 step= 6000 +REMARK THIS IS A SIMULATION BOX +CRYST1 21.353 21.353 21.353 90.00 90.00 90.00 P 1 1 +MODEL 13 +ATOM 1 O SLV 1 1.249 12.049 20.871 1.00 0.00 +ATOM 2 H SLV 1 1.478 12.601 0.298 1.00 0.00 +ATOM 3 H1 SLV 1 0.277 11.916 20.938 1.00 0.00 +ATOM 4 O SLV 2 0.628 20.637 4.529 1.00 0.00 +ATOM 5 H SLV 2 0.641 20.590 5.509 1.00 0.00 +ATOM 6 H1 SLV 2 0.090 0.073 4.342 1.00 0.00 +ATOM 7 O SLV 3 12.948 17.198 7.018 1.00 0.00 +ATOM 8 H SLV 3 12.511 17.652 7.775 1.00 0.00 +ATOM 9 H1 SLV 3 12.199 16.906 6.510 1.00 0.00 +ATOM 10 O SLV 4 8.925 10.107 19.506 1.00 0.00 +ATOM 11 H SLV 4 9.527 9.345 19.593 1.00 0.00 +ATOM 12 H1 SLV 4 8.769 10.375 20.422 1.00 0.00 +ATOM 13 O SLV 5 10.364 5.876 1.248 1.00 0.00 +ATOM 14 H SLV 5 11.292 5.892 0.923 1.00 0.00 +ATOM 15 H1 SLV 5 10.146 6.785 1.542 1.00 0.00 +ATOM 16 O SLV 6 16.961 0.127 8.151 1.00 0.00 +ATOM 17 H SLV 6 17.775 0.587 7.856 1.00 0.00 +ATOM 18 H1 SLV 6 16.260 0.821 8.082 1.00 0.00 +ATOM 19 O SLV 7 6.431 17.492 14.452 1.00 0.00 +ATOM 20 H SLV 7 6.731 18.305 13.987 1.00 0.00 +ATOM 21 H1 SLV 7 5.463 17.580 14.603 1.00 0.00 +ATOM 22 O SLV 8 2.760 17.416 10.730 1.00 0.00 +ATOM 23 H SLV 8 2.102 17.222 11.423 1.00 0.00 +ATOM 24 H1 SLV 8 3.461 16.765 10.930 1.00 0.00 +ATOM 25 O SLV 9 4.660 10.782 12.434 1.00 0.00 +ATOM 26 H SLV 9 3.868 10.332 12.785 1.00 0.00 +ATOM 27 H1 SLV 9 4.333 11.546 11.932 1.00 0.00 +ATOM 28 O SLV 10 17.203 11.252 18.630 1.00 0.00 +ATOM 29 H SLV 10 17.304 12.220 18.547 1.00 0.00 +ATOM 30 H1 SLV 10 16.993 10.931 17.732 1.00 0.00 +ATOM 31 O SLV 11 14.655 0.147 5.268 1.00 0.00 +ATOM 32 H SLV 11 14.285 1.031 5.068 1.00 0.00 +ATOM 33 H1 SLV 11 15.230 0.266 6.048 1.00 0.00 +ATOM 34 O SLV 12 15.055 15.449 18.233 1.00 0.00 +ATOM 35 H SLV 12 14.325 14.781 18.111 1.00 0.00 +ATOM 36 H1 SLV 12 14.541 15.946 18.911 1.00 0.00 +ATOM 37 O SLV 13 20.189 14.294 0.655 1.00 0.00 +ATOM 38 H SLV 13 19.699 13.576 0.210 1.00 0.00 +ATOM 39 H1 SLV 13 19.887 15.123 0.227 1.00 0.00 +ATOM 40 O SLV 14 4.803 2.240 6.395 1.00 0.00 +ATOM 41 H SLV 14 5.427 2.902 6.714 1.00 0.00 +ATOM 42 H1 SLV 14 4.937 1.439 6.932 1.00 0.00 +ATOM 43 O SLV 15 16.557 10.656 3.452 1.00 0.00 +ATOM 44 H SLV 15 15.893 11.340 3.659 1.00 0.00 +ATOM 45 H1 SLV 15 16.401 9.826 3.946 1.00 0.00 +ATOM 46 O SLV 16 17.403 12.720 8.883 1.00 0.00 +ATOM 47 H SLV 16 18.003 13.133 8.236 1.00 0.00 +ATOM 48 H1 SLV 16 17.880 12.480 9.697 1.00 0.00 +ATOM 49 O SLV 17 6.605 3.109 0.931 1.00 0.00 +ATOM 50 H SLV 17 7.132 3.920 0.939 1.00 0.00 +ATOM 51 H1 SLV 17 7.259 2.478 1.202 1.00 0.00 +ATOM 52 O SLV 18 16.190 11.108 0.241 1.00 0.00 +ATOM 53 H SLV 18 16.666 11.068 20.747 1.00 0.00 +ATOM 54 H1 SLV 18 16.554 10.441 0.849 1.00 0.00 +ATOM 55 O SLV 19 4.432 14.743 18.114 1.00 0.00 +ATOM 56 H SLV 19 5.152 14.237 18.513 1.00 0.00 +ATOM 57 H1 SLV 19 3.707 14.153 17.858 1.00 0.00 +ATOM 58 O SLV 20 18.012 16.565 11.423 1.00 0.00 +ATOM 59 H SLV 20 17.953 15.738 10.928 1.00 0.00 +ATOM 60 H1 SLV 20 17.180 17.031 11.204 1.00 0.00 +ATOM 61 O SLV 21 9.027 2.086 12.069 1.00 0.00 +ATOM 62 H SLV 21 9.174 2.069 11.089 1.00 0.00 +ATOM 63 H1 SLV 21 8.173 2.526 12.246 1.00 0.00 +ATOM 64 O SLV 22 0.390 18.526 21.326 1.00 0.00 +ATOM 65 H SLV 22 21.313 18.111 20.554 1.00 0.00 +ATOM 66 H1 SLV 22 0.749 17.789 0.517 1.00 0.00 +ATOM 67 O SLV 23 15.025 16.019 9.372 1.00 0.00 +ATOM 68 H SLV 23 15.853 16.497 9.442 1.00 0.00 +ATOM 69 H1 SLV 23 15.004 16.021 8.433 1.00 0.00 +ATOM 70 O SLV 24 6.119 10.097 5.058 1.00 0.00 +ATOM 71 H SLV 24 5.532 10.801 4.708 1.00 0.00 +ATOM 72 H1 SLV 24 5.639 9.250 4.903 1.00 0.00 +ATOM 73 O SLV 25 12.373 6.343 19.088 1.00 0.00 +ATOM 74 H SLV 25 12.514 5.555 18.544 1.00 0.00 +ATOM 75 H1 SLV 25 13.222 6.529 19.529 1.00 0.00 +ATOM 76 O SLV 26 6.812 7.510 17.937 1.00 0.00 +ATOM 77 H SLV 26 7.028 8.012 17.136 1.00 0.00 +ATOM 78 H1 SLV 26 6.265 6.751 17.706 1.00 0.00 +ATOM 79 O SLV 27 7.644 0.456 3.300 1.00 0.00 +ATOM 80 H SLV 27 7.629 0.230 2.350 1.00 0.00 +ATOM 81 H1 SLV 27 7.367 21.004 3.770 1.00 0.00 +ATOM 82 O SLV 28 10.061 18.632 20.432 1.00 0.00 +ATOM 83 H SLV 28 10.282 18.556 0.028 1.00 0.00 +ATOM 84 H1 SLV 28 9.236 18.118 20.322 1.00 0.00 +ATOM 85 O SLV 29 0.119 2.067 1.151 1.00 0.00 +ATOM 86 H SLV 29 21.085 2.382 1.994 1.00 0.00 +ATOM 87 H1 SLV 29 0.865 1.466 1.309 1.00 0.00 +ATOM 88 O SLV 30 14.606 3.535 10.131 1.00 0.00 +ATOM 89 H SLV 30 15.546 3.695 10.352 1.00 0.00 +ATOM 90 H1 SLV 30 14.445 4.323 9.583 1.00 0.00 +ATOM 91 O SLV 31 13.387 20.730 8.591 1.00 0.00 +ATOM 92 H SLV 31 12.675 20.059 8.603 1.00 0.00 +ATOM 93 H1 SLV 31 13.873 20.624 9.429 1.00 0.00 +ATOM 94 O SLV 32 18.828 10.372 9.939 1.00 0.00 +ATOM 95 H SLV 32 19.677 10.415 10.417 1.00 0.00 +ATOM 96 H1 SLV 32 18.669 9.455 9.629 1.00 0.00 +ATOM 97 O SLV 33 3.493 6.940 18.992 1.00 0.00 +ATOM 98 H SLV 33 3.441 6.025 19.342 1.00 0.00 +ATOM 99 H1 SLV 33 2.704 7.028 18.439 1.00 0.00 +ATOM 100 O SLV 34 3.435 15.668 6.407 1.00 0.00 +ATOM 101 H SLV 34 3.796 16.577 6.397 1.00 0.00 +ATOM 102 H1 SLV 34 3.022 15.457 5.552 1.00 0.00 +ATOM 103 O SLV 35 14.549 11.117 8.419 1.00 0.00 +ATOM 104 H SLV 35 14.578 10.847 7.486 1.00 0.00 +ATOM 105 H1 SLV 35 14.086 10.355 8.817 1.00 0.00 +ATOM 106 O SLV 36 16.861 21.163 3.440 1.00 0.00 +ATOM 107 H SLV 36 15.993 0.094 3.769 1.00 0.00 +ATOM 108 H1 SLV 36 17.317 0.500 2.908 1.00 0.00 +ATOM 109 O SLV 37 15.816 6.464 20.534 1.00 0.00 +ATOM 110 H SLV 37 16.766 6.309 20.631 1.00 0.00 +ATOM 111 H1 SLV 37 15.580 7.361 20.822 1.00 0.00 +ATOM 112 O SLV 38 12.071 17.597 1.441 1.00 0.00 +ATOM 113 H SLV 38 11.487 16.805 1.532 1.00 0.00 +ATOM 114 H1 SLV 38 12.450 17.678 0.538 1.00 0.00 +ATOM 115 O SLV 39 6.363 12.773 18.724 1.00 0.00 +ATOM 116 H SLV 39 7.125 12.797 19.351 1.00 0.00 +ATOM 117 H1 SLV 39 6.274 11.845 18.418 1.00 0.00 +ATOM 118 O SLV 40 0.758 15.894 19.346 1.00 0.00 +ATOM 119 H SLV 40 0.860 14.943 19.207 1.00 0.00 +ATOM 120 H1 SLV 40 1.606 16.328 19.459 1.00 0.00 +ATOM 121 O SLV 41 15.065 20.708 11.810 1.00 0.00 +ATOM 122 H SLV 41 15.003 20.108 12.564 1.00 0.00 +ATOM 123 H1 SLV 41 15.804 20.480 11.219 1.00 0.00 +ATOM 124 O SLV 42 15.976 18.676 19.222 1.00 0.00 +ATOM 125 H SLV 42 16.476 19.463 19.026 1.00 0.00 +ATOM 126 H1 SLV 42 16.589 17.985 19.525 1.00 0.00 +ATOM 127 O SLV 43 14.237 2.464 7.184 1.00 0.00 +ATOM 128 H SLV 43 14.689 2.163 7.986 1.00 0.00 +ATOM 129 H1 SLV 43 14.836 3.058 6.697 1.00 0.00 +ATOM 130 O SLV 44 12.463 11.043 12.598 1.00 0.00 +ATOM 131 H SLV 44 12.413 11.892 12.105 1.00 0.00 +ATOM 132 H1 SLV 44 11.547 10.752 12.744 1.00 0.00 +ATOM 133 O SLV 45 5.592 3.130 11.432 1.00 0.00 +ATOM 134 H SLV 45 5.222 2.269 11.705 1.00 0.00 +ATOM 135 H1 SLV 45 4.900 3.671 11.011 1.00 0.00 +ATOM 136 O SLV 46 16.301 14.700 6.523 1.00 0.00 +ATOM 137 H SLV 46 15.497 14.377 6.061 1.00 0.00 +ATOM 138 H1 SLV 46 16.945 14.978 5.855 1.00 0.00 +ATOM 139 O SLV 47 4.447 20.392 19.901 1.00 0.00 +ATOM 140 H SLV 47 4.119 20.185 20.783 1.00 0.00 +ATOM 141 H1 SLV 47 3.670 20.749 19.414 1.00 0.00 +ATOM 142 O SLV 48 13.886 9.100 2.560 1.00 0.00 +ATOM 143 H SLV 48 13.035 8.955 2.099 1.00 0.00 +ATOM 144 H1 SLV 48 13.814 9.884 3.118 1.00 0.00 +ATOM 145 O SLV 49 12.070 12.513 18.740 1.00 0.00 +ATOM 146 H SLV 49 11.906 11.808 18.098 1.00 0.00 +ATOM 147 H1 SLV 49 12.272 13.317 18.223 1.00 0.00 +ATOM 148 O SLV 50 13.138 19.760 15.610 1.00 0.00 +ATOM 149 H SLV 50 13.036 19.165 14.840 1.00 0.00 +ATOM 150 H1 SLV 50 13.872 20.377 15.403 1.00 0.00 +ATOM 151 O SLV 51 20.040 0.300 8.038 1.00 0.00 +ATOM 152 H SLV 51 20.845 21.122 8.102 1.00 0.00 +ATOM 153 H1 SLV 51 19.524 0.151 8.840 1.00 0.00 +ATOM 154 O SLV 52 16.196 18.748 9.340 1.00 0.00 +ATOM 155 H SLV 52 15.459 18.516 8.745 1.00 0.00 +ATOM 156 H1 SLV 52 16.966 18.819 8.770 1.00 0.00 +ATOM 157 O SLV 53 12.658 20.024 2.814 1.00 0.00 +ATOM 158 H SLV 53 12.629 19.259 2.218 1.00 0.00 +ATOM 159 H1 SLV 53 12.775 19.775 3.718 1.00 0.00 +ATOM 160 O SLV 54 11.869 2.257 0.794 1.00 0.00 +ATOM 161 H SLV 54 11.327 1.963 1.555 1.00 0.00 +ATOM 162 H1 SLV 54 12.084 1.472 0.257 1.00 0.00 +ATOM 163 O SLV 55 17.082 19.168 15.821 1.00 0.00 +ATOM 164 H SLV 55 17.367 18.364 15.353 1.00 0.00 +ATOM 165 H1 SLV 55 16.243 18.901 16.249 1.00 0.00 +ATOM 166 O SLV 56 3.766 7.129 6.414 1.00 0.00 +ATOM 167 H SLV 56 4.105 8.040 6.493 1.00 0.00 +ATOM 168 H1 SLV 56 3.888 6.844 5.489 1.00 0.00 +ATOM 169 O SLV 57 17.544 16.180 14.469 1.00 0.00 +ATOM 170 H SLV 57 17.271 15.314 14.833 1.00 0.00 +ATOM 171 H1 SLV 57 18.075 16.065 13.655 1.00 0.00 +ATOM 172 O SLV 58 5.434 19.245 1.491 1.00 0.00 +ATOM 173 H SLV 58 4.754 19.413 2.168 1.00 0.00 +ATOM 174 H1 SLV 58 4.943 19.132 0.660 1.00 0.00 +ATOM 175 O SLV 59 11.919 12.716 4.905 1.00 0.00 +ATOM 176 H SLV 59 11.513 12.164 5.601 1.00 0.00 +ATOM 177 H1 SLV 59 11.544 12.441 4.047 1.00 0.00 +ATOM 178 O SLV 60 8.312 12.823 15.285 1.00 0.00 +ATOM 179 H SLV 60 8.300 12.981 16.257 1.00 0.00 +ATOM 180 H1 SLV 60 7.428 13.117 14.956 1.00 0.00 +ATOM 181 O SLV 61 7.592 3.300 6.880 1.00 0.00 +ATOM 182 H SLV 61 8.487 2.966 6.691 1.00 0.00 +ATOM 183 H1 SLV 61 7.293 3.729 6.050 1.00 0.00 +ATOM 184 O SLV 62 19.829 17.491 8.918 1.00 0.00 +ATOM 185 H SLV 62 19.820 16.535 9.103 1.00 0.00 +ATOM 186 H1 SLV 62 18.914 17.827 8.998 1.00 0.00 +ATOM 187 O SLV 63 18.219 2.878 10.206 1.00 0.00 +ATOM 188 H SLV 63 17.957 3.514 10.904 1.00 0.00 +ATOM 189 H1 SLV 63 19.039 2.450 10.540 1.00 0.00 +ATOM 190 O SLV 64 5.556 14.554 13.749 1.00 0.00 +ATOM 191 H SLV 64 6.191 14.970 14.358 1.00 0.00 +ATOM 192 H1 SLV 64 5.957 13.717 13.484 1.00 0.00 +ATOM 193 O SLV 65 11.345 3.158 8.893 1.00 0.00 +ATOM 194 H SLV 65 10.944 2.371 8.473 1.00 0.00 +ATOM 195 H1 SLV 65 12.277 3.195 8.574 1.00 0.00 +ATOM 196 O SLV 66 0.559 17.954 2.851 1.00 0.00 +ATOM 197 H SLV 66 21.110 18.484 2.980 1.00 0.00 +ATOM 198 H1 SLV 66 1.253 18.381 3.385 1.00 0.00 +ATOM 199 O SLV 67 13.096 12.327 1.829 1.00 0.00 +ATOM 200 H SLV 67 12.180 11.935 1.873 1.00 0.00 +ATOM 201 H1 SLV 67 13.801 11.866 1.313 1.00 0.00 +ATOM 202 O SLV 68 20.307 2.141 18.446 1.00 0.00 +ATOM 203 H SLV 68 20.859 2.812 18.895 1.00 0.00 +ATOM 204 H1 SLV 68 19.595 2.634 18.017 1.00 0.00 +ATOM 205 O SLV 69 13.736 5.053 15.494 1.00 0.00 +ATOM 206 H SLV 69 13.754 5.940 15.079 1.00 0.00 +ATOM 207 H1 SLV 69 12.891 5.002 15.966 1.00 0.00 +ATOM 208 O SLV 70 8.470 9.420 13.651 1.00 0.00 +ATOM 209 H SLV 70 8.240 10.121 14.312 1.00 0.00 +ATOM 210 H1 SLV 70 8.459 9.863 12.782 1.00 0.00 +ATOM 211 O SLV 71 18.975 20.234 10.747 1.00 0.00 +ATOM 212 H SLV 71 18.671 19.906 11.609 1.00 0.00 +ATOM 213 H1 SLV 71 19.855 20.587 10.923 1.00 0.00 +ATOM 214 O SLV 72 17.612 8.505 0.996 1.00 0.00 +ATOM 215 H SLV 72 18.541 8.480 1.311 1.00 0.00 +ATOM 216 H1 SLV 72 17.585 9.074 0.203 1.00 0.00 +ATOM 217 O SLV 73 21.243 14.419 9.489 1.00 0.00 +ATOM 218 H SLV 73 21.269 15.151 10.144 1.00 0.00 +ATOM 219 H1 SLV 73 0.136 14.862 8.623 1.00 0.00 +ATOM 220 O SLV 74 0.997 4.343 16.030 1.00 0.00 +ATOM 221 H SLV 74 1.319 4.453 16.942 1.00 0.00 +ATOM 222 H1 SLV 74 0.025 4.222 16.045 1.00 0.00 +ATOM 223 O SLV 75 3.301 2.915 15.542 1.00 0.00 +ATOM 224 H SLV 75 2.428 3.082 15.961 1.00 0.00 +ATOM 225 H1 SLV 75 3.181 2.094 15.033 1.00 0.00 +ATOM 226 O SLV 76 19.242 6.887 9.530 1.00 0.00 +ATOM 227 H SLV 76 20.216 6.856 9.525 1.00 0.00 +ATOM 228 H1 SLV 76 19.009 6.520 8.656 1.00 0.00 +ATOM 229 O SLV 77 16.650 3.176 12.578 1.00 0.00 +ATOM 230 H SLV 77 16.163 2.345 12.826 1.00 0.00 +ATOM 231 H1 SLV 77 16.980 3.595 13.416 1.00 0.00 +ATOM 232 O SLV 78 1.186 20.713 9.753 1.00 0.00 +ATOM 233 H SLV 78 0.840 20.297 10.554 1.00 0.00 +ATOM 234 H1 SLV 78 1.161 0.327 9.883 1.00 0.00 +ATOM 235 O SLV 79 20.648 10.012 15.085 1.00 0.00 +ATOM 236 H SLV 79 19.761 9.887 15.499 1.00 0.00 +ATOM 237 H1 SLV 79 21.308 9.477 15.592 1.00 0.00 +ATOM 238 O SLV 80 2.929 2.588 3.674 1.00 0.00 +ATOM 239 H SLV 80 2.773 2.133 4.518 1.00 0.00 +ATOM 240 H1 SLV 80 2.045 2.699 3.271 1.00 0.00 +ATOM 241 O SLV 81 10.131 12.028 1.228 1.00 0.00 +ATOM 242 H SLV 81 9.970 11.077 1.304 1.00 0.00 +ATOM 243 H1 SLV 81 9.705 12.329 0.420 1.00 0.00 +ATOM 244 O SLV 82 3.238 14.652 0.839 1.00 0.00 +ATOM 245 H SLV 82 2.903 14.332 1.702 1.00 0.00 +ATOM 246 H1 SLV 82 3.634 13.868 0.420 1.00 0.00 +ATOM 247 O SLV 83 5.289 10.246 21.151 1.00 0.00 +ATOM 248 H SLV 83 4.351 10.056 20.934 1.00 0.00 +ATOM 249 H1 SLV 83 5.485 11.123 20.759 1.00 0.00 +ATOM 250 O SLV 84 16.427 5.917 9.640 1.00 0.00 +ATOM 251 H SLV 84 17.217 6.421 9.369 1.00 0.00 +ATOM 252 H1 SLV 84 16.444 6.033 10.608 1.00 0.00 +ATOM 253 O SLV 85 9.781 0.624 6.481 1.00 0.00 +ATOM 254 H SLV 85 10.491 0.456 7.114 1.00 0.00 +ATOM 255 H1 SLV 85 8.932 0.536 6.942 1.00 0.00 +ATOM 256 O SLV 86 8.722 20.567 11.604 1.00 0.00 +ATOM 257 H SLV 86 9.326 20.889 12.310 1.00 0.00 +ATOM 258 H1 SLV 86 9.248 20.464 10.790 1.00 0.00 +ATOM 259 O SLV 87 16.626 14.180 1.680 1.00 0.00 +ATOM 260 H SLV 87 15.936 13.543 1.961 1.00 0.00 +ATOM 261 H1 SLV 87 17.500 13.749 1.845 1.00 0.00 +ATOM 262 O SLV 88 17.682 4.373 7.110 1.00 0.00 +ATOM 263 H SLV 88 16.919 4.671 7.655 1.00 0.00 +ATOM 264 H1 SLV 88 17.421 3.533 6.696 1.00 0.00 +ATOM 265 O SLV 89 15.355 9.624 11.552 1.00 0.00 +ATOM 266 H SLV 89 15.440 9.497 12.517 1.00 0.00 +ATOM 267 H1 SLV 89 14.525 10.125 11.359 1.00 0.00 +ATOM 268 O SLV 90 7.542 5.570 9.085 1.00 0.00 +ATOM 269 H SLV 90 7.489 4.794 9.671 1.00 0.00 +ATOM 270 H1 SLV 90 7.988 5.239 8.291 1.00 0.00 +ATOM 271 O SLV 91 12.454 9.905 15.580 1.00 0.00 +ATOM 272 H SLV 91 13.290 9.441 15.421 1.00 0.00 +ATOM 273 H1 SLV 91 11.852 9.552 14.901 1.00 0.00 +ATOM 274 O SLV 92 6.959 3.947 18.389 1.00 0.00 +ATOM 275 H SLV 92 6.681 3.439 17.611 1.00 0.00 +ATOM 276 H1 SLV 92 6.260 3.892 19.059 1.00 0.00 +ATOM 277 O SLV 93 7.766 12.695 3.717 1.00 0.00 +ATOM 278 H SLV 93 7.283 11.944 3.289 1.00 0.00 +ATOM 279 H1 SLV 93 7.418 12.771 4.639 1.00 0.00 +ATOM 280 O SLV 94 3.540 12.863 4.183 1.00 0.00 +ATOM 281 H SLV 94 2.794 12.540 4.673 1.00 0.00 +ATOM 282 H1 SLV 94 3.610 12.512 3.325 1.00 0.00 +ATOM 283 O SLV 95 9.275 11.677 9.910 1.00 0.00 +ATOM 284 H SLV 95 9.429 12.247 10.697 1.00 0.00 +ATOM 285 H1 SLV 95 9.449 12.183 9.083 1.00 0.00 +ATOM 286 O SLV 96 2.210 18.593 14.231 1.00 0.00 +ATOM 287 H SLV 96 2.833 18.354 14.943 1.00 0.00 +ATOM 288 H1 SLV 96 1.507 17.912 14.222 1.00 0.00 +ATOM 289 O SLV 97 3.556 12.650 10.278 1.00 0.00 +ATOM 290 H SLV 97 3.217 11.756 10.480 1.00 0.00 +ATOM 291 H1 SLV 97 3.482 12.736 9.318 1.00 0.00 +ATOM 292 O SLV 98 20.210 7.965 4.757 1.00 0.00 +ATOM 293 H SLV 98 19.388 7.956 4.203 1.00 0.00 +ATOM 294 H1 SLV 98 20.210 8.815 5.241 1.00 0.00 +ATOM 295 O SLV 99 3.907 19.933 9.145 1.00 0.00 +ATOM 296 H SLV 99 3.120 20.478 8.981 1.00 0.00 +ATOM 297 H1 SLV 99 3.720 19.361 9.913 1.00 0.00 +ATOM 298 O SLV 100 18.929 11.497 5.760 1.00 0.00 +ATOM 299 H SLV 100 19.380 12.053 5.088 1.00 0.00 +ATOM 300 H1 SLV 100 18.011 11.870 5.854 1.00 0.00 +ATOM 301 C URA 101 17.557 18.148 5.433 1.00 0.00 +ATOM 302 O URA 101 17.892 17.002 5.204 1.00 0.00 +ATOM 303 N URA 101 17.971 18.481 6.701 1.00 0.00 +ATOM 304 N1 URA 101 16.226 18.478 5.393 1.00 0.00 +ATOM 305 H URA 101 18.744 17.958 7.127 1.00 0.00 +ATOM 306 H1 URA 101 17.559 19.291 7.111 1.00 0.00 +ATOM 307 H2 URA 101 15.537 17.858 5.000 1.00 0.00 +ATOM 308 H3 URA 101 15.937 19.313 5.899 1.00 0.00 +ATOM 309 C URA 102 20.637 14.282 4.423 1.00 0.00 +ATOM 310 O URA 102 21.252 13.248 4.096 1.00 0.00 +ATOM 311 N URA 102 19.269 14.376 4.184 1.00 0.00 +ATOM 312 N1 URA 102 21.172 15.281 5.256 1.00 0.00 +ATOM 313 H URA 102 18.764 15.230 4.394 1.00 0.00 +ATOM 314 H1 URA 102 18.854 13.617 3.668 1.00 0.00 +ATOM 315 H2 URA 102 0.816 15.318 5.377 1.00 0.00 +ATOM 316 H3 URA 102 20.545 15.936 5.691 1.00 0.00 +ATOM 317 C URA 103 16.495 8.776 6.400 1.00 0.00 +ATOM 318 O URA 103 15.373 9.121 6.026 1.00 0.00 +ATOM 319 N URA 103 17.026 9.362 7.570 1.00 0.00 +ATOM 320 N1 URA 103 17.024 7.511 6.026 1.00 0.00 +ATOM 321 H URA 103 16.601 10.212 7.921 1.00 0.00 +ATOM 322 H1 URA 103 17.988 9.177 7.788 1.00 0.00 +ATOM 323 H2 URA 103 16.495 7.115 5.253 1.00 0.00 +ATOM 324 H3 URA 103 17.874 7.084 6.373 1.00 0.00 +ATOM 325 C URA 104 13.034 5.936 6.367 1.00 0.00 +ATOM 326 O URA 104 12.129 5.149 6.229 1.00 0.00 +ATOM 327 N URA 104 13.852 5.836 7.488 1.00 0.00 +ATOM 328 N1 URA 104 13.021 7.179 5.833 1.00 0.00 +ATOM 329 H URA 104 13.618 5.245 8.280 1.00 0.00 +ATOM 330 H1 URA 104 14.772 6.286 7.304 1.00 0.00 +ATOM 331 H2 URA 104 12.247 7.582 5.374 1.00 0.00 +ATOM 332 H3 URA 104 13.586 7.883 6.308 1.00 0.00 +ATOM 333 C URA 105 10.873 7.681 9.198 1.00 0.00 +ATOM 334 O URA 105 12.063 7.967 9.190 1.00 0.00 +ATOM 335 N URA 105 10.459 6.425 9.574 1.00 0.00 +ATOM 336 N1 URA 105 9.882 8.644 9.286 1.00 0.00 +ATOM 337 H URA 105 11.015 5.568 9.511 1.00 0.00 +ATOM 338 H1 URA 105 9.451 6.343 9.506 1.00 0.00 +ATOM 339 H2 URA 105 10.046 9.566 8.918 1.00 0.00 +ATOM 340 H3 URA 105 8.929 8.278 9.349 1.00 0.00 +ATOM 341 C URA 106 14.751 3.175 3.662 1.00 0.00 +ATOM 342 O URA 106 15.516 2.907 4.543 1.00 0.00 +ATOM 343 N URA 106 14.767 2.341 2.513 1.00 0.00 +ATOM 344 N1 URA 106 13.564 3.891 3.857 1.00 0.00 +ATOM 345 H URA 106 15.542 1.676 2.466 1.00 0.00 +ATOM 346 H1 URA 106 14.089 2.469 1.773 1.00 0.00 +ATOM 347 H2 URA 106 13.266 4.286 4.743 1.00 0.00 +ATOM 348 H3 URA 106 12.964 4.011 3.041 1.00 0.00 +ATOM 349 C URA 107 11.624 7.401 13.402 1.00 0.00 +ATOM 350 O URA 107 12.827 7.425 13.581 1.00 0.00 +ATOM 351 N URA 107 11.233 7.715 12.139 1.00 0.00 +ATOM 352 N1 URA 107 10.704 7.614 14.400 1.00 0.00 +ATOM 353 H URA 107 12.005 7.961 11.516 1.00 0.00 +ATOM 354 H1 URA 107 10.341 7.454 11.745 1.00 0.00 +ATOM 355 H2 URA 107 10.885 7.525 15.385 1.00 0.00 +ATOM 356 H3 URA 107 9.751 7.776 14.094 1.00 0.00 +ATOM 357 C URA 108 1.134 10.571 6.831 1.00 0.00 +ATOM 358 O URA 108 1.824 11.062 5.945 1.00 0.00 +ATOM 359 N URA 108 0.426 11.506 7.655 1.00 0.00 +ATOM 360 N1 URA 108 1.081 9.190 7.068 1.00 0.00 +ATOM 361 H URA 108 0.351 12.471 7.358 1.00 0.00 +ATOM 362 H1 URA 108 21.244 11.146 8.426 1.00 0.00 +ATOM 363 H2 URA 108 1.523 8.556 6.431 1.00 0.00 +ATOM 364 H3 URA 108 0.454 8.831 7.769 1.00 0.00 +ATOM 365 C URA 109 3.063 3.214 19.808 1.00 0.00 +ATOM 366 O URA 109 2.096 3.856 19.406 1.00 0.00 +ATOM 367 N URA 109 3.974 2.674 18.867 1.00 0.00 +ATOM 368 N1 URA 109 3.517 3.627 21.069 1.00 0.00 +ATOM 369 H URA 109 3.827 2.912 17.862 1.00 0.00 +ATOM 370 H1 URA 109 4.734 2.105 19.183 1.00 0.00 +ATOM 371 H2 URA 109 3.028 4.452 0.028 1.00 0.00 +ATOM 372 H3 URA 109 4.304 3.149 0.152 1.00 0.00 +ATOM 373 N AMK 110 9.517 15.474 3.799 1.00 0.00 +ATOM 374 H AMK 110 9.240 16.433 3.616 1.00 0.00 +ATOM 375 H1 AMK 110 8.673 14.971 4.040 1.00 0.00 +ATOM 376 H2 AMK 110 10.093 15.421 4.640 1.00 0.00 +ATOM 377 N AMK 111 10.320 16.441 17.604 1.00 0.00 +ATOM 378 H AMK 111 10.273 16.679 16.616 1.00 0.00 +ATOM 379 H1 AMK 111 9.453 16.741 17.996 1.00 0.00 +ATOM 380 H2 AMK 111 11.032 17.051 17.994 1.00 0.00 +ATOM 381 N AMK 112 19.942 10.472 3.165 1.00 0.00 +ATOM 382 H AMK 112 20.678 11.175 3.243 1.00 0.00 +ATOM 383 H1 AMK 112 20.398 9.564 3.211 1.00 0.00 +ATOM 384 H2 AMK 112 19.601 10.533 2.221 1.00 0.00 +ATOM 385 N AMK 113 6.741 18.501 6.730 1.00 0.00 +ATOM 386 H AMK 113 6.915 19.448 7.133 1.00 0.00 +ATOM 387 H1 AMK 113 6.611 17.931 7.563 1.00 0.00 +ATOM 388 H2 AMK 113 7.650 18.291 6.296 1.00 0.00 +ATOM 389 N AMK 114 9.611 16.935 6.911 1.00 0.00 +ATOM 390 H AMK 114 8.770 17.307 6.492 1.00 0.00 +ATOM 391 H1 AMK 114 9.692 17.475 7.758 1.00 0.00 +ATOM 392 H2 AMK 114 10.357 17.235 6.298 1.00 0.00 +ATOM 393 N AMK 115 19.576 3.259 4.184 1.00 0.00 +ATOM 394 H AMK 115 18.897 3.956 3.885 1.00 0.00 +ATOM 395 H1 AMK 115 19.279 2.419 3.698 1.00 0.00 +ATOM 396 H2 AMK 115 19.322 3.111 5.152 1.00 0.00 +ATOM 397 N AMK 116 4.095 10.586 16.909 1.00 0.00 +ATOM 398 H AMK 116 4.051 9.788 16.267 1.00 0.00 +ATOM 399 H1 AMK 116 4.551 11.383 16.452 1.00 0.00 +ATOM 400 H2 AMK 116 4.659 10.245 17.670 1.00 0.00 +ATOM 401 N AMK 117 11.998 1.356 12.028 1.00 0.00 +ATOM 402 H AMK 117 12.984 1.259 12.260 1.00 0.00 +ATOM 403 H1 AMK 117 11.927 1.906 11.173 1.00 0.00 +ATOM 404 H2 AMK 117 11.537 1.942 12.715 1.00 0.00 +ATOM 405 N AMK 118 3.369 0.334 1.218 1.00 0.00 +ATOM 406 H AMK 118 2.758 0.565 0.448 1.00 0.00 +ATOM 407 H1 AMK 118 3.282 1.120 1.860 1.00 0.00 +ATOM 408 H2 AMK 118 4.309 0.405 0.858 1.00 0.00 +ATOM 409 N AMK 119 19.769 1.182 12.856 1.00 0.00 +ATOM 410 H AMK 119 19.672 2.194 12.844 1.00 0.00 +ATOM 411 H1 AMK 119 20.758 0.955 12.811 1.00 0.00 +ATOM 412 H2 AMK 119 19.310 0.833 12.018 1.00 0.00 +ATOM 413 N AMK 120 17.586 2.491 0.200 1.00 0.00 +ATOM 414 H AMK 120 18.328 2.009 21.061 1.00 0.00 +ATOM 415 H1 AMK 120 16.988 1.764 0.617 1.00 0.00 +ATOM 416 H2 AMK 120 17.069 3.016 20.873 1.00 0.00 +ATOM 417 N AMK 121 19.465 20.948 0.029 1.00 0.00 +ATOM 418 H AMK 121 19.386 19.977 21.036 1.00 0.00 +ATOM 419 H1 AMK 121 19.279 0.252 20.590 1.00 0.00 +ATOM 420 H2 AMK 121 20.458 21.061 0.297 1.00 0.00 +ATOM 421 N AMK 122 1.666 9.451 1.828 1.00 0.00 +ATOM 422 H AMK 122 2.259 9.841 2.575 1.00 0.00 +ATOM 423 H1 AMK 122 1.226 10.290 1.419 1.00 0.00 +ATOM 424 H2 AMK 122 0.946 8.945 2.360 1.00 0.00 +ATOM 425 N AMK 123 1.145 5.821 4.468 1.00 0.00 +ATOM 426 H AMK 123 0.350 5.588 3.882 1.00 0.00 +ATOM 427 H1 AMK 123 0.804 6.181 5.356 1.00 0.00 +ATOM 428 H2 AMK 123 1.640 6.582 4.004 1.00 0.00 +ATOM 429 N AMK 124 16.984 5.395 2.683 1.00 0.00 +ATOM 430 H AMK 124 17.599 4.619 2.947 1.00 0.00 +ATOM 431 H1 AMK 124 16.003 5.137 2.926 1.00 0.00 +ATOM 432 H2 AMK 124 17.052 5.305 1.656 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 3.25000 step= 6500 +REMARK THIS IS A SIMULATION BOX +CRYST1 21.353 21.353 21.353 90.00 90.00 90.00 P 1 1 +MODEL 14 +ATOM 1 O SLV 1 0.819 12.118 20.583 1.00 0.00 +ATOM 2 H SLV 1 1.313 12.928 20.438 1.00 0.00 +ATOM 3 H1 SLV 1 1.492 11.480 20.829 1.00 0.00 +ATOM 4 O SLV 2 0.268 20.410 5.413 1.00 0.00 +ATOM 5 H SLV 2 0.644 21.293 5.222 1.00 0.00 +ATOM 6 H1 SLV 2 21.148 20.156 4.602 1.00 0.00 +ATOM 7 O SLV 3 14.005 17.215 7.197 1.00 0.00 +ATOM 8 H SLV 3 14.896 16.949 7.603 1.00 0.00 +ATOM 9 H1 SLV 3 13.627 16.371 6.866 1.00 0.00 +ATOM 10 O SLV 4 9.059 9.460 20.745 1.00 0.00 +ATOM 11 H SLV 4 9.820 8.871 20.588 1.00 0.00 +ATOM 12 H1 SLV 4 8.475 9.473 19.966 1.00 0.00 +ATOM 13 O SLV 5 9.578 6.522 2.015 1.00 0.00 +ATOM 14 H SLV 5 8.813 5.955 2.196 1.00 0.00 +ATOM 15 H1 SLV 5 9.132 7.347 1.761 1.00 0.00 +ATOM 16 O SLV 6 16.205 0.401 8.047 1.00 0.00 +ATOM 17 H SLV 6 17.010 21.341 8.398 1.00 0.00 +ATOM 18 H1 SLV 6 16.528 0.898 7.267 1.00 0.00 +ATOM 19 O SLV 7 4.981 17.474 15.739 1.00 0.00 +ATOM 20 H SLV 7 5.288 16.627 15.362 1.00 0.00 +ATOM 21 H1 SLV 7 4.174 17.648 15.219 1.00 0.00 +ATOM 22 O SLV 8 3.720 16.704 10.844 1.00 0.00 +ATOM 23 H SLV 8 3.541 15.795 11.110 1.00 0.00 +ATOM 24 H1 SLV 8 2.836 17.078 10.770 1.00 0.00 +ATOM 25 O SLV 9 3.680 10.366 13.687 1.00 0.00 +ATOM 26 H SLV 9 2.734 10.247 13.433 1.00 0.00 +ATOM 27 H1 SLV 9 3.684 11.132 14.295 1.00 0.00 +ATOM 28 O SLV 10 17.188 11.352 16.882 1.00 0.00 +ATOM 29 H SLV 10 17.074 11.829 17.723 1.00 0.00 +ATOM 30 H1 SLV 10 17.474 10.453 17.122 1.00 0.00 +ATOM 31 O SLV 11 14.311 20.296 6.031 1.00 0.00 +ATOM 32 H SLV 11 13.401 19.974 6.105 1.00 0.00 +ATOM 33 H1 SLV 11 14.541 20.460 6.965 1.00 0.00 +ATOM 34 O SLV 12 16.037 14.815 17.071 1.00 0.00 +ATOM 35 H SLV 12 16.088 15.792 16.819 1.00 0.00 +ATOM 36 H1 SLV 12 16.917 14.540 17.517 1.00 0.00 +ATOM 37 O SLV 13 18.494 13.391 0.314 1.00 0.00 +ATOM 38 H SLV 13 17.591 13.214 0.644 1.00 0.00 +ATOM 39 H1 SLV 13 18.882 14.134 0.830 1.00 0.00 +ATOM 40 O SLV 14 5.340 0.724 6.220 1.00 0.00 +ATOM 41 H SLV 14 5.816 1.308 5.601 1.00 0.00 +ATOM 42 H1 SLV 14 6.024 0.124 6.561 1.00 0.00 +ATOM 43 O SLV 15 16.120 11.732 3.956 1.00 0.00 +ATOM 44 H SLV 15 15.674 10.856 3.979 1.00 0.00 +ATOM 45 H1 SLV 15 15.457 12.429 4.185 1.00 0.00 +ATOM 46 O SLV 16 16.662 12.721 9.743 1.00 0.00 +ATOM 47 H SLV 16 17.231 12.745 10.531 1.00 0.00 +ATOM 48 H1 SLV 16 16.069 11.949 9.809 1.00 0.00 +ATOM 49 O SLV 17 5.821 3.325 1.643 1.00 0.00 +ATOM 50 H SLV 17 5.299 3.926 1.082 1.00 0.00 +ATOM 51 H1 SLV 17 6.566 3.049 1.083 1.00 0.00 +ATOM 52 O SLV 18 14.932 10.726 21.002 1.00 0.00 +ATOM 53 H SLV 18 14.002 10.483 21.184 1.00 0.00 +ATOM 54 H1 SLV 18 15.284 11.223 0.413 1.00 0.00 +ATOM 55 O SLV 19 4.274 14.583 19.437 1.00 0.00 +ATOM 56 H SLV 19 4.255 13.925 20.166 1.00 0.00 +ATOM 57 H1 SLV 19 4.648 15.397 19.836 1.00 0.00 +ATOM 58 O SLV 20 17.593 15.838 11.214 1.00 0.00 +ATOM 59 H SLV 20 17.544 16.062 12.146 1.00 0.00 +ATOM 60 H1 SLV 20 17.174 16.594 10.745 1.00 0.00 +ATOM 61 O SLV 21 8.947 3.340 11.907 1.00 0.00 +ATOM 62 H SLV 21 9.058 2.405 12.168 1.00 0.00 +ATOM 63 H1 SLV 21 9.590 3.468 11.180 1.00 0.00 +ATOM 64 O SLV 22 1.763 18.273 20.812 1.00 0.00 +ATOM 65 H SLV 22 1.667 18.206 19.847 1.00 0.00 +ATOM 66 H1 SLV 22 2.647 17.926 21.043 1.00 0.00 +ATOM 67 O SLV 23 13.756 16.256 11.028 1.00 0.00 +ATOM 68 H SLV 23 13.896 16.744 11.858 1.00 0.00 +ATOM 69 H1 SLV 23 14.352 15.498 11.158 1.00 0.00 +ATOM 70 O SLV 24 5.557 10.791 4.832 1.00 0.00 +ATOM 71 H SLV 24 5.393 11.652 4.394 1.00 0.00 +ATOM 72 H1 SLV 24 4.779 10.566 5.387 1.00 0.00 +ATOM 73 O SLV 25 12.004 7.021 20.682 1.00 0.00 +ATOM 74 H SLV 25 12.880 7.294 20.948 1.00 0.00 +ATOM 75 H1 SLV 25 12.171 6.438 19.931 1.00 0.00 +ATOM 76 O SLV 26 6.640 8.854 18.087 1.00 0.00 +ATOM 77 H SLV 26 5.873 8.556 18.572 1.00 0.00 +ATOM 78 H1 SLV 26 6.559 8.603 17.179 1.00 0.00 +ATOM 79 O SLV 27 7.174 21.035 1.317 1.00 0.00 +ATOM 80 H SLV 27 7.619 0.554 1.381 1.00 0.00 +ATOM 81 H1 SLV 27 6.265 21.199 1.012 1.00 0.00 +ATOM 82 O SLV 28 8.775 19.434 20.795 1.00 0.00 +ATOM 83 H SLV 28 9.034 19.775 19.913 1.00 0.00 +ATOM 84 H1 SLV 28 9.286 18.597 20.853 1.00 0.00 +ATOM 85 O SLV 29 0.094 0.907 2.578 1.00 0.00 +ATOM 86 H SLV 29 20.903 1.266 3.316 1.00 0.00 +ATOM 87 H1 SLV 29 0.658 1.662 2.299 1.00 0.00 +ATOM 88 O SLV 30 15.501 3.782 10.013 1.00 0.00 +ATOM 89 H SLV 30 16.130 3.035 9.971 1.00 0.00 +ATOM 90 H1 SLV 30 15.346 3.908 10.984 1.00 0.00 +ATOM 91 O SLV 31 13.085 19.163 9.376 1.00 0.00 +ATOM 92 H SLV 31 13.795 18.586 9.048 1.00 0.00 +ATOM 93 H1 SLV 31 12.780 18.723 10.183 1.00 0.00 +ATOM 94 O SLV 32 18.842 9.358 10.631 1.00 0.00 +ATOM 95 H SLV 32 17.880 9.397 10.457 1.00 0.00 +ATOM 96 H1 SLV 32 19.060 10.186 11.117 1.00 0.00 +ATOM 97 O SLV 33 3.850 7.598 18.600 1.00 0.00 +ATOM 98 H SLV 33 3.699 6.658 18.364 1.00 0.00 +ATOM 99 H1 SLV 33 3.059 7.897 19.072 1.00 0.00 +ATOM 100 O SLV 34 2.886 15.430 6.541 1.00 0.00 +ATOM 101 H SLV 34 3.211 15.815 7.365 1.00 0.00 +ATOM 102 H1 SLV 34 3.577 14.927 6.118 1.00 0.00 +ATOM 103 O SLV 35 13.809 10.723 8.125 1.00 0.00 +ATOM 104 H SLV 35 13.808 10.910 9.089 1.00 0.00 +ATOM 105 H1 SLV 35 12.964 11.102 7.782 1.00 0.00 +ATOM 106 O SLV 36 17.125 21.296 3.392 1.00 0.00 +ATOM 107 H SLV 36 16.811 0.636 4.017 1.00 0.00 +ATOM 108 H1 SLV 36 17.162 0.404 2.513 1.00 0.00 +ATOM 109 O SLV 37 17.187 5.457 20.584 1.00 0.00 +ATOM 110 H SLV 37 16.939 5.521 0.182 1.00 0.00 +ATOM 111 H1 SLV 37 18.159 5.613 20.502 1.00 0.00 +ATOM 112 O SLV 38 12.582 16.525 1.678 1.00 0.00 +ATOM 113 H SLV 38 12.931 17.430 1.855 1.00 0.00 +ATOM 114 H1 SLV 38 12.104 16.518 0.827 1.00 0.00 +ATOM 115 O SLV 39 7.298 11.874 19.093 1.00 0.00 +ATOM 116 H SLV 39 7.750 12.110 19.923 1.00 0.00 +ATOM 117 H1 SLV 39 7.824 11.150 18.736 1.00 0.00 +ATOM 118 O SLV 40 1.221 15.074 18.348 1.00 0.00 +ATOM 119 H SLV 40 1.035 15.984 18.683 1.00 0.00 +ATOM 120 H1 SLV 40 1.923 14.661 18.895 1.00 0.00 +ATOM 121 O SLV 41 15.884 21.171 12.199 1.00 0.00 +ATOM 122 H SLV 41 15.725 20.205 12.114 1.00 0.00 +ATOM 123 H1 SLV 41 15.335 0.137 12.944 1.00 0.00 +ATOM 124 O SLV 42 15.331 17.660 18.881 1.00 0.00 +ATOM 125 H SLV 42 14.822 16.856 18.723 1.00 0.00 +ATOM 126 H1 SLV 42 14.961 18.026 19.724 1.00 0.00 +ATOM 127 O SLV 43 13.588 2.111 7.251 1.00 0.00 +ATOM 128 H SLV 43 13.003 2.851 7.054 1.00 0.00 +ATOM 129 H1 SLV 43 13.284 1.386 6.685 1.00 0.00 +ATOM 130 O SLV 44 12.464 11.518 12.111 1.00 0.00 +ATOM 131 H SLV 44 13.080 11.177 11.434 1.00 0.00 +ATOM 132 H1 SLV 44 13.007 12.086 12.679 1.00 0.00 +ATOM 133 O SLV 45 5.330 2.505 10.691 1.00 0.00 +ATOM 134 H SLV 45 5.255 1.536 10.613 1.00 0.00 +ATOM 135 H1 SLV 45 6.216 2.724 11.066 1.00 0.00 +ATOM 136 O SLV 46 17.329 14.424 6.205 1.00 0.00 +ATOM 137 H SLV 46 18.210 14.086 6.460 1.00 0.00 +ATOM 138 H1 SLV 46 17.519 15.210 5.668 1.00 0.00 +ATOM 139 O SLV 47 4.488 19.249 19.818 1.00 0.00 +ATOM 140 H SLV 47 3.937 20.005 19.966 1.00 0.00 +ATOM 141 H1 SLV 47 5.250 19.618 19.359 1.00 0.00 +ATOM 142 O SLV 48 13.839 7.588 2.453 1.00 0.00 +ATOM 143 H SLV 48 14.354 7.983 1.739 1.00 0.00 +ATOM 144 H1 SLV 48 14.344 6.821 2.741 1.00 0.00 +ATOM 145 O SLV 49 11.357 13.072 19.576 1.00 0.00 +ATOM 146 H SLV 49 10.505 13.274 19.175 1.00 0.00 +ATOM 147 H1 SLV 49 11.813 12.575 18.901 1.00 0.00 +ATOM 148 O SLV 50 13.383 19.693 13.538 1.00 0.00 +ATOM 149 H SLV 50 12.758 19.783 14.276 1.00 0.00 +ATOM 150 H1 SLV 50 13.769 18.811 13.640 1.00 0.00 +ATOM 151 O SLV 51 19.881 0.090 7.759 1.00 0.00 +ATOM 152 H SLV 51 20.265 20.888 8.456 1.00 0.00 +ATOM 153 H1 SLV 51 19.116 20.971 7.394 1.00 0.00 +ATOM 154 O SLV 52 16.426 17.719 9.332 1.00 0.00 +ATOM 155 H SLV 52 16.701 18.600 9.685 1.00 0.00 +ATOM 156 H1 SLV 52 15.661 17.917 8.770 1.00 0.00 +ATOM 157 O SLV 53 12.576 20.639 3.084 1.00 0.00 +ATOM 158 H SLV 53 11.950 20.119 3.646 1.00 0.00 +ATOM 159 H1 SLV 53 13.264 21.111 3.577 1.00 0.00 +ATOM 160 O SLV 54 10.723 3.226 0.888 1.00 0.00 +ATOM 161 H SLV 54 9.949 3.263 1.473 1.00 0.00 +ATOM 162 H1 SLV 54 10.933 4.116 0.560 1.00 0.00 +ATOM 163 O SLV 55 16.854 20.706 15.112 1.00 0.00 +ATOM 164 H SLV 55 17.145 19.861 15.427 1.00 0.00 +ATOM 165 H1 SLV 55 17.436 20.943 14.391 1.00 0.00 +ATOM 166 O SLV 56 4.303 7.816 5.148 1.00 0.00 +ATOM 167 H SLV 56 3.832 8.179 5.927 1.00 0.00 +ATOM 168 H1 SLV 56 4.959 8.498 4.879 1.00 0.00 +ATOM 169 O SLV 57 17.055 16.474 14.882 1.00 0.00 +ATOM 170 H SLV 57 17.231 17.115 14.160 1.00 0.00 +ATOM 171 H1 SLV 57 17.905 16.089 15.157 1.00 0.00 +ATOM 172 O SLV 58 5.981 18.250 1.678 1.00 0.00 +ATOM 173 H SLV 58 6.714 18.816 1.367 1.00 0.00 +ATOM 174 H1 SLV 58 6.074 18.241 2.640 1.00 0.00 +ATOM 175 O SLV 59 12.550 14.292 4.632 1.00 0.00 +ATOM 176 H SLV 59 11.911 14.620 5.291 1.00 0.00 +ATOM 177 H1 SLV 59 12.745 13.351 4.783 1.00 0.00 +ATOM 178 O SLV 60 8.219 12.617 15.203 1.00 0.00 +ATOM 179 H SLV 60 8.249 11.650 15.039 1.00 0.00 +ATOM 180 H1 SLV 60 8.489 12.687 16.142 1.00 0.00 +ATOM 181 O SLV 61 9.328 3.387 6.848 1.00 0.00 +ATOM 182 H SLV 61 8.648 2.757 7.131 1.00 0.00 +ATOM 183 H1 SLV 61 10.139 3.274 7.378 1.00 0.00 +ATOM 184 O SLV 62 19.960 17.156 8.897 1.00 0.00 +ATOM 185 H SLV 62 19.461 16.719 9.622 1.00 0.00 +ATOM 186 H1 SLV 62 20.775 16.629 8.748 1.00 0.00 +ATOM 187 O SLV 63 19.545 3.209 9.018 1.00 0.00 +ATOM 188 H SLV 63 19.655 3.636 9.878 1.00 0.00 +ATOM 189 H1 SLV 63 20.432 2.872 8.798 1.00 0.00 +ATOM 190 O SLV 64 6.679 14.113 12.504 1.00 0.00 +ATOM 191 H SLV 64 7.641 14.254 12.443 1.00 0.00 +ATOM 192 H1 SLV 64 6.546 13.926 13.452 1.00 0.00 +ATOM 193 O SLV 65 10.719 4.230 9.654 1.00 0.00 +ATOM 194 H SLV 65 11.236 5.036 9.483 1.00 0.00 +ATOM 195 H1 SLV 65 11.294 3.490 9.368 1.00 0.00 +ATOM 196 O SLV 66 20.242 18.538 3.132 1.00 0.00 +ATOM 197 H SLV 66 19.722 17.935 2.577 1.00 0.00 +ATOM 198 H1 SLV 66 20.612 18.059 3.886 1.00 0.00 +ATOM 199 O SLV 67 12.554 10.997 2.350 1.00 0.00 +ATOM 200 H SLV 67 11.770 10.463 2.596 1.00 0.00 +ATOM 201 H1 SLV 67 13.036 10.855 1.509 1.00 0.00 +ATOM 202 O SLV 68 19.586 2.473 19.121 1.00 0.00 +ATOM 203 H SLV 68 19.091 2.303 19.956 1.00 0.00 +ATOM 204 H1 SLV 68 18.900 2.446 18.417 1.00 0.00 +ATOM 205 O SLV 69 14.966 5.622 16.489 1.00 0.00 +ATOM 206 H SLV 69 14.361 6.179 15.997 1.00 0.00 +ATOM 207 H1 SLV 69 15.522 5.272 15.799 1.00 0.00 +ATOM 208 O SLV 70 8.632 10.298 13.445 1.00 0.00 +ATOM 209 H SLV 70 9.464 9.778 13.418 1.00 0.00 +ATOM 210 H1 SLV 70 8.573 10.840 12.620 1.00 0.00 +ATOM 211 O SLV 71 18.391 19.789 10.791 1.00 0.00 +ATOM 212 H SLV 71 19.326 19.519 10.683 1.00 0.00 +ATOM 213 H1 SLV 71 18.281 20.235 11.661 1.00 0.00 +ATOM 214 O SLV 72 18.244 8.132 1.638 1.00 0.00 +ATOM 215 H SLV 72 18.379 8.044 0.693 1.00 0.00 +ATOM 216 H1 SLV 72 17.442 8.629 1.787 1.00 0.00 +ATOM 217 O SLV 73 0.060 14.223 8.647 1.00 0.00 +ATOM 218 H SLV 73 20.606 14.751 8.641 1.00 0.00 +ATOM 219 H1 SLV 73 21.203 13.302 8.920 1.00 0.00 +ATOM 220 O SLV 74 21.059 5.242 17.007 1.00 0.00 +ATOM 221 H SLV 74 0.321 5.941 17.309 1.00 0.00 +ATOM 222 H1 SLV 74 20.837 4.643 17.776 1.00 0.00 +ATOM 223 O SLV 75 3.082 2.503 15.424 1.00 0.00 +ATOM 224 H SLV 75 3.576 3.210 14.962 1.00 0.00 +ATOM 225 H1 SLV 75 2.171 2.839 15.533 1.00 0.00 +ATOM 226 O SLV 76 20.972 6.106 7.411 1.00 0.00 +ATOM 227 H SLV 76 20.376 5.844 8.137 1.00 0.00 +ATOM 228 H1 SLV 76 0.244 5.368 7.270 1.00 0.00 +ATOM 229 O SLV 77 16.538 4.929 13.148 1.00 0.00 +ATOM 230 H SLV 77 17.072 5.605 13.594 1.00 0.00 +ATOM 231 H1 SLV 77 15.668 5.329 13.023 1.00 0.00 +ATOM 232 O SLV 78 1.077 1.009 9.904 1.00 0.00 +ATOM 233 H SLV 78 0.334 0.428 9.673 1.00 0.00 +ATOM 234 H1 SLV 78 1.886 0.445 9.909 1.00 0.00 +ATOM 235 O SLV 79 20.540 9.510 16.776 1.00 0.00 +ATOM 236 H SLV 79 20.310 10.158 16.095 1.00 0.00 +ATOM 237 H1 SLV 79 0.033 9.786 17.163 1.00 0.00 +ATOM 238 O SLV 80 2.602 2.869 3.557 1.00 0.00 +ATOM 239 H SLV 80 2.586 2.265 2.796 1.00 0.00 +ATOM 240 H1 SLV 80 3.365 3.476 3.437 1.00 0.00 +ATOM 241 O SLV 81 10.152 12.403 0.858 1.00 0.00 +ATOM 242 H SLV 81 10.272 11.780 1.597 1.00 0.00 +ATOM 243 H1 SLV 81 10.960 12.435 0.329 1.00 0.00 +ATOM 244 O SLV 82 3.311 14.944 0.822 1.00 0.00 +ATOM 245 H SLV 82 3.474 15.820 0.419 1.00 0.00 +ATOM 246 H1 SLV 82 3.189 15.096 1.776 1.00 0.00 +ATOM 247 O SLV 83 5.968 9.902 0.402 1.00 0.00 +ATOM 248 H SLV 83 5.896 10.135 1.350 1.00 0.00 +ATOM 249 H1 SLV 83 5.420 10.461 21.186 1.00 0.00 +ATOM 250 O SLV 84 17.042 7.600 9.591 1.00 0.00 +ATOM 251 H SLV 84 17.417 7.031 10.301 1.00 0.00 +ATOM 252 H1 SLV 84 16.231 7.153 9.265 1.00 0.00 +ATOM 253 O SLV 85 11.159 20.130 6.955 1.00 0.00 +ATOM 254 H SLV 85 10.573 19.954 7.720 1.00 0.00 +ATOM 255 H1 SLV 85 10.583 20.454 6.235 1.00 0.00 +ATOM 256 O SLV 86 8.323 20.440 13.183 1.00 0.00 +ATOM 257 H SLV 86 8.332 0.056 13.088 1.00 0.00 +ATOM 258 H1 SLV 86 8.925 20.057 12.525 1.00 0.00 +ATOM 259 O SLV 87 16.253 15.177 1.628 1.00 0.00 +ATOM 260 H SLV 87 16.394 14.226 1.454 1.00 0.00 +ATOM 261 H1 SLV 87 16.455 15.586 0.754 1.00 0.00 +ATOM 262 O SLV 88 17.229 4.451 6.542 1.00 0.00 +ATOM 263 H SLV 88 18.142 4.232 6.814 1.00 0.00 +ATOM 264 H1 SLV 88 17.026 3.911 5.761 1.00 0.00 +ATOM 265 O SLV 89 14.949 10.353 10.898 1.00 0.00 +ATOM 266 H SLV 89 15.508 9.691 10.439 1.00 0.00 +ATOM 267 H1 SLV 89 14.547 9.860 11.650 1.00 0.00 +ATOM 268 O SLV 90 6.780 7.465 8.587 1.00 0.00 +ATOM 269 H SLV 90 6.220 8.252 8.442 1.00 0.00 +ATOM 270 H1 SLV 90 6.182 6.738 8.830 1.00 0.00 +ATOM 271 O SLV 91 11.769 11.072 15.632 1.00 0.00 +ATOM 272 H SLV 91 11.838 10.466 14.869 1.00 0.00 +ATOM 273 H1 SLV 91 12.046 10.535 16.397 1.00 0.00 +ATOM 274 O SLV 92 7.119 3.771 19.113 1.00 0.00 +ATOM 275 H SLV 92 7.959 3.701 18.635 1.00 0.00 +ATOM 276 H1 SLV 92 7.053 4.703 19.389 1.00 0.00 +ATOM 277 O SLV 93 8.118 12.961 3.138 1.00 0.00 +ATOM 278 H SLV 93 7.452 12.260 3.147 1.00 0.00 +ATOM 279 H1 SLV 93 9.012 12.593 3.106 1.00 0.00 +ATOM 280 O SLV 94 3.360 12.683 4.642 1.00 0.00 +ATOM 281 H SLV 94 2.741 12.448 5.258 1.00 0.00 +ATOM 282 H1 SLV 94 3.150 12.477 3.776 1.00 0.00 +ATOM 283 O SLV 95 9.653 12.011 11.222 1.00 0.00 +ATOM 284 H SLV 95 9.728 11.210 10.681 1.00 0.00 +ATOM 285 H1 SLV 95 10.529 12.121 11.678 1.00 0.00 +ATOM 286 O SLV 96 3.054 18.958 13.356 1.00 0.00 +ATOM 287 H SLV 96 3.778 19.079 14.004 1.00 0.00 +ATOM 288 H1 SLV 96 3.130 19.667 12.689 1.00 0.00 +ATOM 289 O SLV 97 2.538 12.129 9.993 1.00 0.00 +ATOM 290 H SLV 97 2.898 12.378 10.875 1.00 0.00 +ATOM 291 H1 SLV 97 2.737 11.186 9.913 1.00 0.00 +ATOM 292 O SLV 98 20.356 8.590 4.205 1.00 0.00 +ATOM 293 H SLV 98 19.808 7.871 3.809 1.00 0.00 +ATOM 294 H1 SLV 98 20.318 9.279 3.514 1.00 0.00 +ATOM 295 O SLV 99 3.449 20.233 9.860 1.00 0.00 +ATOM 296 H SLV 99 3.784 19.652 10.554 1.00 0.00 +ATOM 297 H1 SLV 99 3.775 19.917 9.001 1.00 0.00 +ATOM 298 O SLV 100 20.189 12.020 6.346 1.00 0.00 +ATOM 299 H SLV 100 19.401 12.257 6.830 1.00 0.00 +ATOM 300 H1 SLV 100 20.478 12.724 5.694 1.00 0.00 +ATOM 301 C URA 101 17.587 17.534 5.546 1.00 0.00 +ATOM 302 O URA 101 18.458 16.848 5.037 1.00 0.00 +ATOM 303 N URA 101 17.821 18.892 5.712 1.00 0.00 +ATOM 304 N1 URA 101 16.371 17.336 4.933 1.00 0.00 +ATOM 305 H URA 101 18.648 19.183 5.224 1.00 0.00 +ATOM 306 H1 URA 101 17.075 19.590 5.742 1.00 0.00 +ATOM 307 H2 URA 101 16.199 16.462 4.438 1.00 0.00 +ATOM 308 H3 URA 101 15.631 17.988 5.124 1.00 0.00 +ATOM 309 C URA 102 20.362 14.248 3.723 1.00 0.00 +ATOM 310 O URA 102 20.857 13.152 3.565 1.00 0.00 +ATOM 311 N URA 102 18.976 14.250 3.503 1.00 0.00 +ATOM 312 N1 URA 102 20.856 15.130 4.668 1.00 0.00 +ATOM 313 H URA 102 18.437 15.091 3.718 1.00 0.00 +ATOM 314 H1 URA 102 18.492 13.390 3.288 1.00 0.00 +ATOM 315 H2 URA 102 0.451 15.069 5.027 1.00 0.00 +ATOM 316 H3 URA 102 20.221 15.808 5.098 1.00 0.00 +ATOM 317 C URA 103 16.600 8.811 6.222 1.00 0.00 +ATOM 318 O URA 103 15.642 8.517 5.489 1.00 0.00 +ATOM 319 N URA 103 16.379 9.830 7.086 1.00 0.00 +ATOM 320 N1 URA 103 17.563 7.814 6.569 1.00 0.00 +ATOM 321 H URA 103 15.450 10.265 7.141 1.00 0.00 +ATOM 322 H1 URA 103 17.077 9.951 7.789 1.00 0.00 +ATOM 323 H2 URA 103 17.349 6.838 6.451 1.00 0.00 +ATOM 324 H3 URA 103 18.442 8.046 7.039 1.00 0.00 +ATOM 325 C URA 104 13.460 5.832 6.485 1.00 0.00 +ATOM 326 O URA 104 12.707 5.012 7.015 1.00 0.00 +ATOM 327 N URA 104 14.440 6.370 7.320 1.00 0.00 +ATOM 328 N1 URA 104 12.871 6.767 5.609 1.00 0.00 +ATOM 329 H URA 104 14.609 5.826 8.171 1.00 0.00 +ATOM 330 H1 URA 104 14.987 7.194 7.221 1.00 0.00 +ATOM 331 H2 URA 104 12.033 6.364 5.145 1.00 0.00 +ATOM 332 H3 URA 104 13.496 7.451 5.187 1.00 0.00 +ATOM 333 C URA 105 10.184 8.658 8.525 1.00 0.00 +ATOM 334 O URA 105 11.029 9.358 7.988 1.00 0.00 +ATOM 335 N URA 105 9.806 7.453 7.844 1.00 0.00 +ATOM 336 N1 URA 105 9.273 9.239 9.395 1.00 0.00 +ATOM 337 H URA 105 10.500 6.953 7.313 1.00 0.00 +ATOM 338 H1 URA 105 8.843 7.141 7.852 1.00 0.00 +ATOM 339 H2 URA 105 9.275 10.223 9.204 1.00 0.00 +ATOM 340 H3 URA 105 8.510 8.786 9.879 1.00 0.00 +ATOM 341 C URA 106 15.075 2.838 3.491 1.00 0.00 +ATOM 342 O URA 106 16.117 2.460 4.030 1.00 0.00 +ATOM 343 N URA 106 14.680 2.139 2.376 1.00 0.00 +ATOM 344 N1 URA 106 14.002 3.449 4.198 1.00 0.00 +ATOM 345 H URA 106 15.180 1.289 2.198 1.00 0.00 +ATOM 346 H1 URA 106 13.711 2.127 2.086 1.00 0.00 +ATOM 347 H2 URA 106 14.230 3.777 5.134 1.00 0.00 +ATOM 348 H3 URA 106 13.054 3.361 3.862 1.00 0.00 +ATOM 349 C URA 107 11.626 6.619 14.339 1.00 0.00 +ATOM 350 O URA 107 12.807 6.401 14.489 1.00 0.00 +ATOM 351 N URA 107 11.276 7.812 13.706 1.00 0.00 +ATOM 352 N1 URA 107 10.877 6.439 15.501 1.00 0.00 +ATOM 353 H URA 107 11.859 8.097 12.938 1.00 0.00 +ATOM 354 H1 URA 107 10.319 8.127 13.731 1.00 0.00 +ATOM 355 H2 URA 107 11.204 5.805 16.225 1.00 0.00 +ATOM 356 H3 URA 107 9.938 6.803 15.496 1.00 0.00 +ATOM 357 C URA 108 2.134 10.333 6.573 1.00 0.00 +ATOM 358 O URA 108 3.266 10.000 6.759 1.00 0.00 +ATOM 359 N URA 108 1.634 11.515 6.999 1.00 0.00 +ATOM 360 N1 URA 108 1.246 9.311 6.425 1.00 0.00 +ATOM 361 H URA 108 2.319 12.238 7.215 1.00 0.00 +ATOM 362 H1 URA 108 0.664 11.777 6.934 1.00 0.00 +ATOM 363 H2 URA 108 1.593 8.357 6.256 1.00 0.00 +ATOM 364 H3 URA 108 0.332 9.621 6.139 1.00 0.00 +ATOM 365 C URA 109 3.268 3.387 19.253 1.00 0.00 +ATOM 366 O URA 109 3.795 4.464 19.347 1.00 0.00 +ATOM 367 N URA 109 3.822 2.416 18.481 1.00 0.00 +ATOM 368 N1 URA 109 2.706 2.849 20.421 1.00 0.00 +ATOM 369 H URA 109 4.725 2.562 18.086 1.00 0.00 +ATOM 370 H1 URA 109 3.431 1.493 18.517 1.00 0.00 +ATOM 371 H2 URA 109 2.778 3.254 21.341 1.00 0.00 +ATOM 372 H3 URA 109 2.341 1.886 20.447 1.00 0.00 +ATOM 373 N AMK 110 9.894 15.854 3.399 1.00 0.00 +ATOM 374 H AMK 110 8.989 15.415 3.280 1.00 0.00 +ATOM 375 H1 AMK 110 10.554 15.347 2.820 1.00 0.00 +ATOM 376 H2 AMK 110 10.139 15.602 4.337 1.00 0.00 +ATOM 377 N AMK 111 10.114 17.564 16.160 1.00 0.00 +ATOM 378 H AMK 111 9.258 17.685 15.605 1.00 0.00 +ATOM 379 H1 AMK 111 10.262 18.434 16.649 1.00 0.00 +ATOM 380 H2 AMK 111 10.865 17.466 15.487 1.00 0.00 +ATOM 381 N AMK 112 20.269 10.418 1.268 1.00 0.00 +ATOM 382 H AMK 112 20.885 11.235 1.267 1.00 0.00 +ATOM 383 H1 AMK 112 20.297 10.117 0.293 1.00 0.00 +ATOM 384 H2 AMK 112 19.340 10.791 1.442 1.00 0.00 +ATOM 385 N AMK 113 5.732 19.204 6.487 1.00 0.00 +ATOM 386 H AMK 113 4.934 19.329 5.851 1.00 0.00 +ATOM 387 H1 AMK 113 6.051 20.112 6.780 1.00 0.00 +ATOM 388 H2 AMK 113 6.544 18.816 5.990 1.00 0.00 +ATOM 389 N AMK 114 10.509 16.717 6.819 1.00 0.00 +ATOM 390 H AMK 114 10.512 17.711 7.085 1.00 0.00 +ATOM 391 H1 AMK 114 9.743 16.224 7.303 1.00 0.00 +ATOM 392 H2 AMK 114 11.417 16.371 7.120 1.00 0.00 +ATOM 393 N AMK 115 20.851 3.863 4.973 1.00 0.00 +ATOM 394 H AMK 115 20.654 3.066 5.567 1.00 0.00 +ATOM 395 H1 AMK 115 0.354 4.305 5.286 1.00 0.00 +ATOM 396 H2 AMK 115 20.098 4.533 5.031 1.00 0.00 +ATOM 397 N AMK 116 3.130 10.442 16.716 1.00 0.00 +ATOM 398 H AMK 116 3.410 9.987 17.579 1.00 0.00 +ATOM 399 H1 AMK 116 3.889 10.194 16.079 1.00 0.00 +ATOM 400 H2 AMK 116 3.188 11.421 16.946 1.00 0.00 +ATOM 401 N AMK 117 12.269 1.058 10.290 1.00 0.00 +ATOM 402 H AMK 117 12.325 1.152 9.281 1.00 0.00 +ATOM 403 H1 AMK 117 13.178 1.307 10.702 1.00 0.00 +ATOM 404 H2 AMK 117 12.171 0.050 10.443 1.00 0.00 +ATOM 405 N AMK 118 3.255 20.970 1.193 1.00 0.00 +ATOM 406 H AMK 118 3.891 20.420 1.801 1.00 0.00 +ATOM 407 H1 AMK 118 2.802 0.332 1.787 1.00 0.00 +ATOM 408 H2 AMK 118 2.495 20.328 0.935 1.00 0.00 +ATOM 409 N AMK 119 18.248 1.405 12.975 1.00 0.00 +ATOM 410 H AMK 119 18.356 2.397 13.200 1.00 0.00 +ATOM 411 H1 AMK 119 18.340 1.338 11.962 1.00 0.00 +ATOM 412 H2 AMK 119 17.273 1.197 13.187 1.00 0.00 +ATOM 413 N AMK 120 17.172 2.408 21.166 1.00 0.00 +ATOM 414 H AMK 120 16.858 2.060 0.701 1.00 0.00 +ATOM 415 H1 AMK 120 16.773 3.329 21.080 1.00 0.00 +ATOM 416 H2 AMK 120 16.732 1.874 20.460 1.00 0.00 +ATOM 417 N AMK 121 17.997 20.614 0.347 1.00 0.00 +ATOM 418 H AMK 121 17.034 20.400 0.638 1.00 0.00 +ATOM 419 H1 AMK 121 18.619 20.369 1.130 1.00 0.00 +ATOM 420 H2 AMK 121 18.105 0.271 0.149 1.00 0.00 +ATOM 421 N AMK 122 2.093 8.975 3.392 1.00 0.00 +ATOM 422 H AMK 122 1.843 8.651 4.324 1.00 0.00 +ATOM 423 H1 AMK 122 3.041 8.654 3.207 1.00 0.00 +ATOM 424 H2 AMK 122 2.170 9.986 3.417 1.00 0.00 +ATOM 425 N AMK 123 2.059 5.908 4.278 1.00 0.00 +ATOM 426 H AMK 123 1.569 5.265 4.891 1.00 0.00 +ATOM 427 H1 AMK 123 2.721 6.383 4.885 1.00 0.00 +ATOM 428 H2 AMK 123 1.364 6.627 4.036 1.00 0.00 +ATOM 429 N AMK 124 17.649 6.012 3.821 1.00 0.00 +ATOM 430 H AMK 124 17.520 7.012 3.892 1.00 0.00 +ATOM 431 H1 AMK 124 17.014 5.779 3.063 1.00 0.00 +ATOM 432 H2 AMK 124 17.336 5.604 4.699 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 3.50000 step= 7000 +REMARK THIS IS A SIMULATION BOX +CRYST1 21.353 21.353 21.353 90.00 90.00 90.00 P 1 1 +MODEL 15 +ATOM 1 O SLV 1 2.065 12.344 20.187 1.00 0.00 +ATOM 2 H SLV 1 2.902 12.775 20.448 1.00 0.00 +ATOM 3 H1 SLV 1 1.534 12.393 20.995 1.00 0.00 +ATOM 4 O SLV 2 0.007 19.295 5.892 1.00 0.00 +ATOM 5 H SLV 2 0.231 18.983 4.999 1.00 0.00 +ATOM 6 H1 SLV 2 0.376 20.183 5.990 1.00 0.00 +ATOM 7 O SLV 3 14.586 15.513 7.747 1.00 0.00 +ATOM 8 H SLV 3 14.985 15.720 6.874 1.00 0.00 +ATOM 9 H1 SLV 3 13.615 15.503 7.664 1.00 0.00 +ATOM 10 O SLV 4 9.093 8.792 20.989 1.00 0.00 +ATOM 11 H SLV 4 8.299 9.334 20.795 1.00 0.00 +ATOM 12 H1 SLV 4 9.104 8.551 0.589 1.00 0.00 +ATOM 13 O SLV 5 8.881 7.070 2.559 1.00 0.00 +ATOM 14 H SLV 5 8.222 6.372 2.386 1.00 0.00 +ATOM 15 H1 SLV 5 9.495 6.597 3.149 1.00 0.00 +ATOM 16 O SLV 6 15.888 0.345 8.007 1.00 0.00 +ATOM 17 H SLV 6 15.627 1.254 8.230 1.00 0.00 +ATOM 18 H1 SLV 6 15.070 21.180 7.894 1.00 0.00 +ATOM 19 O SLV 7 4.182 16.830 17.577 1.00 0.00 +ATOM 20 H SLV 7 3.270 16.555 17.392 1.00 0.00 +ATOM 21 H1 SLV 7 4.084 17.779 17.765 1.00 0.00 +ATOM 22 O SLV 8 4.442 15.918 10.218 1.00 0.00 +ATOM 23 H SLV 8 4.650 15.037 9.848 1.00 0.00 +ATOM 24 H1 SLV 8 5.296 16.291 10.520 1.00 0.00 +ATOM 25 O SLV 9 3.152 9.916 14.003 1.00 0.00 +ATOM 26 H SLV 9 2.621 9.323 14.576 1.00 0.00 +ATOM 27 H1 SLV 9 3.298 10.742 14.491 1.00 0.00 +ATOM 28 O SLV 10 17.449 10.658 15.509 1.00 0.00 +ATOM 29 H SLV 10 16.668 10.623 14.934 1.00 0.00 +ATOM 30 H1 SLV 10 18.012 11.371 15.166 1.00 0.00 +ATOM 31 O SLV 11 14.477 18.713 5.357 1.00 0.00 +ATOM 32 H SLV 11 13.511 18.617 5.227 1.00 0.00 +ATOM 33 H1 SLV 11 14.562 19.580 5.816 1.00 0.00 +ATOM 34 O SLV 12 16.471 13.798 16.753 1.00 0.00 +ATOM 35 H SLV 12 16.155 13.737 15.839 1.00 0.00 +ATOM 36 H1 SLV 12 16.418 12.835 16.920 1.00 0.00 +ATOM 37 O SLV 13 16.316 13.344 20.590 1.00 0.00 +ATOM 38 H SLV 13 15.951 12.568 21.053 1.00 0.00 +ATOM 39 H1 SLV 13 15.549 13.788 20.177 1.00 0.00 +ATOM 40 O SLV 14 5.593 1.339 5.521 1.00 0.00 +ATOM 41 H SLV 14 4.996 1.728 4.833 1.00 0.00 +ATOM 42 H1 SLV 14 6.164 2.078 5.806 1.00 0.00 +ATOM 43 O SLV 15 16.886 12.792 4.749 1.00 0.00 +ATOM 44 H SLV 15 17.020 12.247 5.543 1.00 0.00 +ATOM 45 H1 SLV 15 17.764 12.757 4.323 1.00 0.00 +ATOM 46 O SLV 16 16.060 12.349 9.680 1.00 0.00 +ATOM 47 H SLV 16 16.943 12.748 9.733 1.00 0.00 +ATOM 48 H1 SLV 16 15.472 13.137 9.693 1.00 0.00 +ATOM 49 O SLV 17 4.324 4.127 1.816 1.00 0.00 +ATOM 50 H SLV 17 3.907 3.861 0.968 1.00 0.00 +ATOM 51 H1 SLV 17 4.310 3.385 2.454 1.00 0.00 +ATOM 52 O SLV 18 13.902 10.332 20.226 1.00 0.00 +ATOM 53 H SLV 18 13.424 11.112 20.584 1.00 0.00 +ATOM 54 H1 SLV 18 14.500 10.053 20.948 1.00 0.00 +ATOM 55 O SLV 19 4.656 14.379 19.310 1.00 0.00 +ATOM 56 H SLV 19 5.539 14.262 18.951 1.00 0.00 +ATOM 57 H1 SLV 19 4.259 14.896 18.597 1.00 0.00 +ATOM 58 O SLV 20 17.399 14.969 11.966 1.00 0.00 +ATOM 59 H SLV 20 17.875 15.501 11.296 1.00 0.00 +ATOM 60 H1 SLV 20 17.411 14.035 11.663 1.00 0.00 +ATOM 61 O SLV 21 8.829 4.533 11.802 1.00 0.00 +ATOM 62 H SLV 21 9.695 4.944 11.847 1.00 0.00 +ATOM 63 H1 SLV 21 8.244 5.266 11.586 1.00 0.00 +ATOM 64 O SLV 22 2.260 17.001 20.548 1.00 0.00 +ATOM 65 H SLV 22 1.480 17.562 20.439 1.00 0.00 +ATOM 66 H1 SLV 22 2.272 16.385 19.796 1.00 0.00 +ATOM 67 O SLV 23 12.774 16.166 12.551 1.00 0.00 +ATOM 68 H SLV 23 12.221 16.371 13.349 1.00 0.00 +ATOM 69 H1 SLV 23 13.191 17.020 12.250 1.00 0.00 +ATOM 70 O SLV 24 6.133 10.788 4.340 1.00 0.00 +ATOM 71 H SLV 24 6.781 10.969 5.032 1.00 0.00 +ATOM 72 H1 SLV 24 6.496 10.849 3.450 1.00 0.00 +ATOM 73 O SLV 25 12.035 6.363 0.785 1.00 0.00 +ATOM 74 H SLV 25 12.839 6.810 1.038 1.00 0.00 +ATOM 75 H1 SLV 25 12.148 6.364 21.186 1.00 0.00 +ATOM 76 O SLV 26 7.566 8.740 18.309 1.00 0.00 +ATOM 77 H SLV 26 6.951 8.372 17.643 1.00 0.00 +ATOM 78 H1 SLV 26 7.087 9.183 19.026 1.00 0.00 +ATOM 79 O SLV 27 5.975 21.271 0.813 1.00 0.00 +ATOM 80 H SLV 27 5.102 21.342 0.378 1.00 0.00 +ATOM 81 H1 SLV 27 6.055 0.676 1.420 1.00 0.00 +ATOM 82 O SLV 28 8.673 19.099 19.962 1.00 0.00 +ATOM 83 H SLV 28 7.925 18.669 20.418 1.00 0.00 +ATOM 84 H1 SLV 28 9.463 18.532 20.107 1.00 0.00 +ATOM 85 O SLV 29 21.273 0.199 3.295 1.00 0.00 +ATOM 86 H SLV 29 0.545 0.865 2.999 1.00 0.00 +ATOM 87 H1 SLV 29 20.422 0.595 3.064 1.00 0.00 +ATOM 88 O SLV 30 16.421 3.831 9.984 1.00 0.00 +ATOM 89 H SLV 30 16.014 4.701 10.026 1.00 0.00 +ATOM 90 H1 SLV 30 15.780 3.204 9.568 1.00 0.00 +ATOM 91 O SLV 31 11.741 17.644 9.544 1.00 0.00 +ATOM 92 H SLV 31 11.911 16.761 9.933 1.00 0.00 +ATOM 93 H1 SLV 31 12.350 18.250 10.004 1.00 0.00 +ATOM 94 O SLV 32 20.431 10.386 11.706 1.00 0.00 +ATOM 95 H SLV 32 20.886 10.395 10.850 1.00 0.00 +ATOM 96 H1 SLV 32 20.663 9.533 12.112 1.00 0.00 +ATOM 97 O SLV 33 4.374 8.039 18.628 1.00 0.00 +ATOM 98 H SLV 33 3.751 8.786 18.533 1.00 0.00 +ATOM 99 H1 SLV 33 4.102 7.337 18.019 1.00 0.00 +ATOM 100 O SLV 34 2.040 15.316 6.482 1.00 0.00 +ATOM 101 H SLV 34 2.602 14.878 7.163 1.00 0.00 +ATOM 102 H1 SLV 34 2.307 16.246 6.472 1.00 0.00 +ATOM 103 O SLV 35 13.177 11.500 7.462 1.00 0.00 +ATOM 104 H SLV 35 12.518 10.799 7.361 1.00 0.00 +ATOM 105 H1 SLV 35 13.398 11.618 8.391 1.00 0.00 +ATOM 106 O SLV 36 17.878 0.656 3.589 1.00 0.00 +ATOM 107 H SLV 36 18.356 1.051 2.850 1.00 0.00 +ATOM 108 H1 SLV 36 17.192 1.326 3.745 1.00 0.00 +ATOM 109 O SLV 37 18.386 6.015 21.019 1.00 0.00 +ATOM 110 H SLV 37 17.573 5.521 20.777 1.00 0.00 +ATOM 111 H1 SLV 37 18.206 6.296 0.587 1.00 0.00 +ATOM 112 O SLV 38 12.651 16.403 1.420 1.00 0.00 +ATOM 113 H SLV 38 12.665 15.478 1.737 1.00 0.00 +ATOM 114 H1 SLV 38 13.215 16.863 2.052 1.00 0.00 +ATOM 115 O SLV 39 8.202 12.099 19.435 1.00 0.00 +ATOM 116 H SLV 39 8.225 11.925 18.481 1.00 0.00 +ATOM 117 H1 SLV 39 7.816 12.976 19.483 1.00 0.00 +ATOM 118 O SLV 40 1.933 14.446 17.802 1.00 0.00 +ATOM 119 H SLV 40 1.013 14.122 17.954 1.00 0.00 +ATOM 120 H1 SLV 40 2.442 13.616 17.931 1.00 0.00 +ATOM 121 O SLV 41 14.708 20.733 10.773 1.00 0.00 +ATOM 122 H SLV 41 13.978 0.025 10.667 1.00 0.00 +ATOM 123 H1 SLV 41 15.356 21.055 10.143 1.00 0.00 +ATOM 124 O SLV 42 14.644 16.633 18.925 1.00 0.00 +ATOM 125 H SLV 42 14.608 17.556 18.621 1.00 0.00 +ATOM 126 H1 SLV 42 13.925 16.199 18.408 1.00 0.00 +ATOM 127 O SLV 43 12.838 1.144 6.452 1.00 0.00 +ATOM 128 H SLV 43 13.338 0.762 5.689 1.00 0.00 +ATOM 129 H1 SLV 43 12.157 1.717 6.029 1.00 0.00 +ATOM 130 O SLV 44 13.239 11.872 12.523 1.00 0.00 +ATOM 131 H SLV 44 13.586 12.536 13.144 1.00 0.00 +ATOM 132 H1 SLV 44 13.044 11.085 13.056 1.00 0.00 +ATOM 133 O SLV 45 5.339 1.651 10.039 1.00 0.00 +ATOM 134 H SLV 45 4.648 1.056 9.713 1.00 0.00 +ATOM 135 H1 SLV 45 6.188 1.268 9.721 1.00 0.00 +ATOM 136 O SLV 46 17.608 13.762 7.627 1.00 0.00 +ATOM 137 H SLV 46 17.660 14.534 8.221 1.00 0.00 +ATOM 138 H1 SLV 46 18.395 13.867 7.066 1.00 0.00 +ATOM 139 O SLV 47 5.820 19.021 18.711 1.00 0.00 +ATOM 140 H SLV 47 6.359 19.747 18.361 1.00 0.00 +ATOM 141 H1 SLV 47 5.203 19.396 19.356 1.00 0.00 +ATOM 142 O SLV 48 15.530 6.899 0.915 1.00 0.00 +ATOM 143 H SLV 48 16.074 6.133 0.666 1.00 0.00 +ATOM 144 H1 SLV 48 16.181 7.596 1.128 1.00 0.00 +ATOM 145 O SLV 49 11.104 13.769 19.102 1.00 0.00 +ATOM 146 H SLV 49 10.328 13.968 18.518 1.00 0.00 +ATOM 147 H1 SLV 49 11.045 12.811 19.244 1.00 0.00 +ATOM 148 O SLV 50 11.979 19.534 12.658 1.00 0.00 +ATOM 149 H SLV 50 12.235 20.189 11.987 1.00 0.00 +ATOM 150 H1 SLV 50 12.812 19.165 12.989 1.00 0.00 +ATOM 151 O SLV 51 19.349 21.288 8.000 1.00 0.00 +ATOM 152 H SLV 51 20.216 0.259 8.310 1.00 0.00 +ATOM 153 H1 SLV 51 18.805 21.318 8.824 1.00 0.00 +ATOM 154 O SLV 52 17.587 16.305 8.702 1.00 0.00 +ATOM 155 H SLV 52 16.671 16.034 8.436 1.00 0.00 +ATOM 156 H1 SLV 52 17.749 17.164 8.259 1.00 0.00 +ATOM 157 O SLV 53 12.657 21.001 4.079 1.00 0.00 +ATOM 158 H SLV 53 12.458 21.054 3.096 1.00 0.00 +ATOM 159 H1 SLV 53 12.510 20.056 4.380 1.00 0.00 +ATOM 160 O SLV 54 9.187 4.523 0.650 1.00 0.00 +ATOM 161 H SLV 54 9.150 5.434 0.294 1.00 0.00 +ATOM 162 H1 SLV 54 10.130 4.264 0.692 1.00 0.00 +ATOM 163 O SLV 55 17.701 0.354 15.302 1.00 0.00 +ATOM 164 H SLV 55 16.931 21.224 14.938 1.00 0.00 +ATOM 165 H1 SLV 55 17.524 1.316 15.209 1.00 0.00 +ATOM 166 O SLV 56 6.970 7.834 4.611 1.00 0.00 +ATOM 167 H SLV 56 6.392 8.501 4.218 1.00 0.00 +ATOM 168 H1 SLV 56 6.536 6.980 4.452 1.00 0.00 +ATOM 169 O SLV 57 17.188 18.114 14.676 1.00 0.00 +ATOM 170 H SLV 57 17.133 17.720 15.570 1.00 0.00 +ATOM 171 H1 SLV 57 16.575 17.609 14.114 1.00 0.00 +ATOM 172 O SLV 58 6.450 16.716 1.722 1.00 0.00 +ATOM 173 H SLV 58 6.611 17.086 0.824 1.00 0.00 +ATOM 174 H1 SLV 58 5.492 16.517 1.753 1.00 0.00 +ATOM 175 O SLV 59 13.792 15.684 4.499 1.00 0.00 +ATOM 176 H SLV 59 13.084 15.054 4.722 1.00 0.00 +ATOM 177 H1 SLV 59 13.643 16.046 3.608 1.00 0.00 +ATOM 178 O SLV 60 8.170 13.003 15.953 1.00 0.00 +ATOM 179 H SLV 60 7.816 13.724 16.491 1.00 0.00 +ATOM 180 H1 SLV 60 8.964 13.368 15.538 1.00 0.00 +ATOM 181 O SLV 61 10.421 2.942 6.518 1.00 0.00 +ATOM 182 H SLV 61 10.721 2.812 7.442 1.00 0.00 +ATOM 183 H1 SLV 61 10.474 3.911 6.335 1.00 0.00 +ATOM 184 O SLV 62 20.419 17.540 8.204 1.00 0.00 +ATOM 185 H SLV 62 19.569 17.926 7.935 1.00 0.00 +ATOM 186 H1 SLV 62 20.798 17.249 7.361 1.00 0.00 +ATOM 187 O SLV 63 20.746 3.905 7.952 1.00 0.00 +ATOM 188 H SLV 63 20.887 4.059 7.003 1.00 0.00 +ATOM 189 H1 SLV 63 19.917 3.404 7.987 1.00 0.00 +ATOM 190 O SLV 64 6.788 13.975 11.416 1.00 0.00 +ATOM 191 H SLV 64 6.191 13.205 11.322 1.00 0.00 +ATOM 192 H1 SLV 64 7.646 13.595 11.704 1.00 0.00 +ATOM 193 O SLV 65 11.482 5.728 10.024 1.00 0.00 +ATOM 194 H SLV 65 12.393 5.629 9.728 1.00 0.00 +ATOM 195 H1 SLV 65 11.075 6.313 9.365 1.00 0.00 +ATOM 196 O SLV 66 19.528 19.423 2.118 1.00 0.00 +ATOM 197 H SLV 66 19.341 19.391 3.087 1.00 0.00 +ATOM 198 H1 SLV 66 20.475 19.663 2.003 1.00 0.00 +ATOM 199 O SLV 67 11.772 9.356 2.880 1.00 0.00 +ATOM 200 H SLV 67 10.928 9.139 3.325 1.00 0.00 +ATOM 201 H1 SLV 67 11.796 9.248 1.895 1.00 0.00 +ATOM 202 O SLV 68 19.905 2.247 19.098 1.00 0.00 +ATOM 203 H SLV 68 20.812 2.208 19.438 1.00 0.00 +ATOM 204 H1 SLV 68 19.584 1.326 18.972 1.00 0.00 +ATOM 205 O SLV 69 15.946 5.938 16.928 1.00 0.00 +ATOM 206 H SLV 69 15.020 5.615 16.810 1.00 0.00 +ATOM 207 H1 SLV 69 15.869 6.867 16.608 1.00 0.00 +ATOM 208 O SLV 70 8.364 9.804 13.646 1.00 0.00 +ATOM 209 H SLV 70 8.115 8.896 13.378 1.00 0.00 +ATOM 210 H1 SLV 70 8.013 10.368 12.919 1.00 0.00 +ATOM 211 O SLV 71 18.743 19.960 10.794 1.00 0.00 +ATOM 212 H SLV 71 18.257 19.525 11.514 1.00 0.00 +ATOM 213 H1 SLV 71 18.676 19.373 10.002 1.00 0.00 +ATOM 214 O SLV 72 17.942 8.380 1.509 1.00 0.00 +ATOM 215 H SLV 72 18.496 9.069 1.920 1.00 0.00 +ATOM 216 H1 SLV 72 18.251 8.318 0.585 1.00 0.00 +ATOM 217 O SLV 73 20.971 14.056 8.555 1.00 0.00 +ATOM 218 H SLV 73 0.496 14.452 8.516 1.00 0.00 +ATOM 219 H1 SLV 73 20.371 14.732 8.210 1.00 0.00 +ATOM 220 O SLV 74 20.217 6.528 17.028 1.00 0.00 +ATOM 221 H SLV 74 20.100 6.955 17.881 1.00 0.00 +ATOM 222 H1 SLV 74 19.864 7.189 16.389 1.00 0.00 +ATOM 223 O SLV 75 2.558 2.417 15.276 1.00 0.00 +ATOM 224 H SLV 75 2.155 1.589 14.977 1.00 0.00 +ATOM 225 H1 SLV 75 3.033 2.788 14.519 1.00 0.00 +ATOM 226 O SLV 76 1.141 6.195 6.551 1.00 0.00 +ATOM 227 H SLV 76 1.395 5.707 5.750 1.00 0.00 +ATOM 228 H1 SLV 76 0.893 5.573 7.260 1.00 0.00 +ATOM 229 O SLV 77 15.790 6.672 13.665 1.00 0.00 +ATOM 230 H SLV 77 14.871 6.621 13.951 1.00 0.00 +ATOM 231 H1 SLV 77 16.159 7.446 14.088 1.00 0.00 +ATOM 232 O SLV 78 1.008 2.483 10.204 1.00 0.00 +ATOM 233 H SLV 78 0.082 2.260 10.425 1.00 0.00 +ATOM 234 H1 SLV 78 0.957 3.229 9.573 1.00 0.00 +ATOM 235 O SLV 79 20.206 9.091 18.573 1.00 0.00 +ATOM 236 H SLV 79 19.530 9.165 19.261 1.00 0.00 +ATOM 237 H1 SLV 79 21.005 8.774 19.000 1.00 0.00 +ATOM 238 O SLV 80 2.564 1.957 3.177 1.00 0.00 +ATOM 239 H SLV 80 3.145 1.334 3.643 1.00 0.00 +ATOM 240 H1 SLV 80 2.835 2.867 3.401 1.00 0.00 +ATOM 241 O SLV 81 10.564 13.121 1.545 1.00 0.00 +ATOM 242 H SLV 81 9.921 13.674 1.035 1.00 0.00 +ATOM 243 H1 SLV 81 10.187 12.982 2.439 1.00 0.00 +ATOM 244 O SLV 82 2.835 15.975 1.971 1.00 0.00 +ATOM 245 H SLV 82 3.220 15.740 2.836 1.00 0.00 +ATOM 246 H1 SLV 82 3.251 15.424 1.285 1.00 0.00 +ATOM 247 O SLV 83 5.803 9.536 1.370 1.00 0.00 +ATOM 248 H SLV 83 4.979 9.453 1.876 1.00 0.00 +ATOM 249 H1 SLV 83 5.660 9.375 0.426 1.00 0.00 +ATOM 250 O SLV 84 16.907 7.023 10.605 1.00 0.00 +ATOM 251 H SLV 84 16.509 7.901 10.535 1.00 0.00 +ATOM 252 H1 SLV 84 16.903 6.748 11.540 1.00 0.00 +ATOM 253 O SLV 85 11.722 19.295 6.972 1.00 0.00 +ATOM 254 H SLV 85 11.869 19.378 7.940 1.00 0.00 +ATOM 255 H1 SLV 85 10.748 19.278 6.896 1.00 0.00 +ATOM 256 O SLV 86 7.611 20.666 14.512 1.00 0.00 +ATOM 257 H SLV 86 6.826 20.566 15.076 1.00 0.00 +ATOM 258 H1 SLV 86 7.719 0.262 14.353 1.00 0.00 +ATOM 259 O SLV 87 16.514 15.683 1.229 1.00 0.00 +ATOM 260 H SLV 87 17.291 15.327 0.764 1.00 0.00 +ATOM 261 H1 SLV 87 16.208 16.456 0.721 1.00 0.00 +ATOM 262 O SLV 88 17.164 4.098 7.162 1.00 0.00 +ATOM 263 H SLV 88 17.421 4.310 8.084 1.00 0.00 +ATOM 264 H1 SLV 88 17.980 3.927 6.667 1.00 0.00 +ATOM 265 O SLV 89 14.729 9.650 10.324 1.00 0.00 +ATOM 266 H SLV 89 13.944 9.964 9.864 1.00 0.00 +ATOM 267 H1 SLV 89 14.994 10.435 10.818 1.00 0.00 +ATOM 268 O SLV 90 5.499 8.827 7.727 1.00 0.00 +ATOM 269 H SLV 90 4.768 8.949 8.369 1.00 0.00 +ATOM 270 H1 SLV 90 5.103 8.734 6.840 1.00 0.00 +ATOM 271 O SLV 91 10.880 11.959 15.646 1.00 0.00 +ATOM 272 H SLV 91 11.084 11.764 16.588 1.00 0.00 +ATOM 273 H1 SLV 91 10.445 11.156 15.296 1.00 0.00 +ATOM 274 O SLV 92 7.639 3.606 19.628 1.00 0.00 +ATOM 275 H SLV 92 6.825 3.624 20.158 1.00 0.00 +ATOM 276 H1 SLV 92 8.310 3.658 20.343 1.00 0.00 +ATOM 277 O SLV 93 7.413 13.248 3.182 1.00 0.00 +ATOM 278 H SLV 93 6.930 14.082 3.258 1.00 0.00 +ATOM 279 H1 SLV 93 8.292 13.474 2.816 1.00 0.00 +ATOM 280 O SLV 94 2.298 12.743 2.653 1.00 0.00 +ATOM 281 H SLV 94 1.642 12.148 2.596 1.00 0.00 +ATOM 282 H1 SLV 94 1.983 13.604 2.703 1.00 0.00 +ATOM 283 O SLV 95 10.175 12.522 11.214 1.00 0.00 +ATOM 284 H SLV 95 10.007 12.785 12.112 1.00 0.00 +ATOM 285 H1 SLV 95 11.155 12.495 11.181 1.00 0.00 +ATOM 286 O SLV 96 3.542 20.146 14.020 1.00 0.00 +ATOM 287 H SLV 96 4.163 19.890 13.310 1.00 0.00 +ATOM 288 H1 SLV 96 2.675 19.798 13.752 1.00 0.00 +ATOM 289 O SLV 97 1.798 11.816 10.440 1.00 0.00 +ATOM 290 H SLV 97 1.618 11.331 11.278 1.00 0.00 +ATOM 291 H1 SLV 97 1.677 11.161 9.729 1.00 0.00 +ATOM 292 O SLV 98 20.962 9.778 3.840 1.00 0.00 +ATOM 293 H SLV 98 20.083 9.355 3.848 1.00 0.00 +ATOM 294 H1 SLV 98 20.867 10.589 3.306 1.00 0.00 +ATOM 295 O SLV 99 2.265 20.926 10.223 1.00 0.00 +ATOM 296 H SLV 99 2.570 0.444 10.543 1.00 0.00 +ATOM 297 H1 SLV 99 1.838 20.529 11.013 1.00 0.00 +ATOM 298 O SLV 100 19.896 11.663 6.208 1.00 0.00 +ATOM 299 H SLV 100 20.464 11.069 6.718 1.00 0.00 +ATOM 300 H1 SLV 100 20.353 11.994 5.349 1.00 0.00 +ATOM 301 C URA 101 17.848 17.374 5.322 1.00 0.00 +ATOM 302 O URA 101 18.776 16.618 5.607 1.00 0.00 +ATOM 303 N URA 101 17.881 18.790 5.168 1.00 0.00 +ATOM 304 N1 URA 101 16.799 16.764 4.703 1.00 0.00 +ATOM 305 H URA 101 18.759 19.285 5.303 1.00 0.00 +ATOM 306 H1 URA 101 17.120 19.237 4.681 1.00 0.00 +ATOM 307 H2 URA 101 16.785 15.771 4.539 1.00 0.00 +ATOM 308 H3 URA 101 16.082 17.348 4.311 1.00 0.00 +ATOM 309 C URA 102 20.472 13.924 3.770 1.00 0.00 +ATOM 310 O URA 102 20.955 12.815 3.711 1.00 0.00 +ATOM 311 N URA 102 19.295 14.258 3.167 1.00 0.00 +ATOM 312 N1 URA 102 20.792 14.778 4.809 1.00 0.00 +ATOM 313 H URA 102 18.841 15.112 3.427 1.00 0.00 +ATOM 314 H1 URA 102 18.865 13.602 2.528 1.00 0.00 +ATOM 315 H2 URA 102 0.117 14.437 5.479 1.00 0.00 +ATOM 316 H3 URA 102 20.310 15.645 4.934 1.00 0.00 +ATOM 317 C URA 103 16.243 8.644 6.270 1.00 0.00 +ATOM 318 O URA 103 15.553 7.978 5.563 1.00 0.00 +ATOM 319 N URA 103 15.955 9.968 6.582 1.00 0.00 +ATOM 320 N1 URA 103 17.238 8.103 7.044 1.00 0.00 +ATOM 321 H URA 103 15.095 10.346 6.249 1.00 0.00 +ATOM 322 H1 URA 103 16.615 10.609 7.052 1.00 0.00 +ATOM 323 H2 URA 103 17.477 7.120 6.914 1.00 0.00 +ATOM 324 H3 URA 103 17.777 8.760 7.591 1.00 0.00 +ATOM 325 C URA 104 13.371 6.135 7.496 1.00 0.00 +ATOM 326 O URA 104 13.012 4.981 7.356 1.00 0.00 +ATOM 327 N URA 104 14.707 6.316 7.891 1.00 0.00 +ATOM 328 N1 URA 104 13.029 6.937 6.384 1.00 0.00 +ATOM 329 H URA 104 15.198 5.617 8.387 1.00 0.00 +ATOM 330 H1 URA 104 15.151 7.093 7.374 1.00 0.00 +ATOM 331 H2 URA 104 12.375 6.674 5.694 1.00 0.00 +ATOM 332 H3 URA 104 13.541 7.786 6.175 1.00 0.00 +ATOM 333 C URA 105 9.254 9.406 7.846 1.00 0.00 +ATOM 334 O URA 105 10.207 10.107 7.519 1.00 0.00 +ATOM 335 N URA 105 8.813 8.367 7.041 1.00 0.00 +ATOM 336 N1 URA 105 8.219 10.028 8.522 1.00 0.00 +ATOM 337 H URA 105 9.446 7.979 6.344 1.00 0.00 +ATOM 338 H1 URA 105 7.830 8.304 6.882 1.00 0.00 +ATOM 339 H2 URA 105 8.379 10.838 9.112 1.00 0.00 +ATOM 340 H3 URA 105 7.326 9.555 8.535 1.00 0.00 +ATOM 341 C URA 106 14.937 3.081 3.940 1.00 0.00 +ATOM 342 O URA 106 16.119 3.013 3.702 1.00 0.00 +ATOM 343 N URA 106 14.061 2.362 3.190 1.00 0.00 +ATOM 344 N1 URA 106 14.509 3.914 4.929 1.00 0.00 +ATOM 345 H URA 106 14.358 1.759 2.425 1.00 0.00 +ATOM 346 H1 URA 106 13.110 2.585 3.436 1.00 0.00 +ATOM 347 H2 URA 106 15.186 4.571 5.308 1.00 0.00 +ATOM 348 H3 URA 106 13.607 3.900 5.381 1.00 0.00 +ATOM 349 C URA 107 12.217 6.250 15.211 1.00 0.00 +ATOM 350 O URA 107 13.404 5.908 15.231 1.00 0.00 +ATOM 351 N URA 107 11.798 7.603 15.215 1.00 0.00 +ATOM 352 N1 URA 107 11.380 5.398 15.907 1.00 0.00 +ATOM 353 H URA 107 12.403 8.329 14.853 1.00 0.00 +ATOM 354 H1 URA 107 10.855 7.806 15.543 1.00 0.00 +ATOM 355 H2 URA 107 11.791 4.506 16.144 1.00 0.00 +ATOM 356 H3 URA 107 10.597 5.713 16.460 1.00 0.00 +ATOM 357 C URA 108 2.353 10.225 7.230 1.00 0.00 +ATOM 358 O URA 108 2.261 9.931 8.431 1.00 0.00 +ATOM 359 N URA 108 2.690 11.536 6.776 1.00 0.00 +ATOM 360 N1 URA 108 1.662 9.435 6.307 1.00 0.00 +ATOM 361 H URA 108 2.899 12.164 7.521 1.00 0.00 +ATOM 362 H1 URA 108 2.416 11.862 5.850 1.00 0.00 +ATOM 363 H2 URA 108 1.292 8.558 6.615 1.00 0.00 +ATOM 364 H3 URA 108 1.274 9.802 5.442 1.00 0.00 +ATOM 365 C URA 109 3.667 3.346 19.403 1.00 0.00 +ATOM 366 O URA 109 4.509 3.440 20.272 1.00 0.00 +ATOM 367 N URA 109 3.955 2.455 18.419 1.00 0.00 +ATOM 368 N1 URA 109 2.340 3.596 19.560 1.00 0.00 +ATOM 369 H URA 109 4.822 1.933 18.546 1.00 0.00 +ATOM 370 H1 URA 109 3.397 2.336 17.579 1.00 0.00 +ATOM 371 H2 URA 109 2.121 3.904 20.479 1.00 0.00 +ATOM 372 H3 URA 109 1.711 3.431 18.773 1.00 0.00 +ATOM 373 N AMK 110 9.060 16.220 3.477 1.00 0.00 +ATOM 374 H AMK 110 8.414 15.906 2.737 1.00 0.00 +ATOM 375 H1 AMK 110 8.638 15.866 4.357 1.00 0.00 +ATOM 376 H2 AMK 110 9.113 17.236 3.544 1.00 0.00 +ATOM 377 N AMK 111 10.185 18.315 14.753 1.00 0.00 +ATOM 378 H AMK 111 10.168 19.076 15.445 1.00 0.00 +ATOM 379 H1 AMK 111 11.152 18.210 14.421 1.00 0.00 +ATOM 380 H2 AMK 111 9.588 18.604 13.970 1.00 0.00 +ATOM 381 N AMK 112 21.077 9.877 21.254 1.00 0.00 +ATOM 382 H AMK 112 0.130 8.939 21.275 1.00 0.00 +ATOM 383 H1 AMK 112 0.395 10.545 20.867 1.00 0.00 +ATOM 384 H2 AMK 112 20.910 10.164 0.870 1.00 0.00 +ATOM 385 N AMK 113 5.946 17.209 4.988 1.00 0.00 +ATOM 386 H AMK 113 5.729 16.339 4.564 1.00 0.00 +ATOM 387 H1 AMK 113 6.314 17.811 4.293 1.00 0.00 +ATOM 388 H2 AMK 113 6.662 17.062 5.697 1.00 0.00 +ATOM 389 N AMK 114 11.244 15.923 6.872 1.00 0.00 +ATOM 390 H AMK 114 12.154 16.257 6.523 1.00 0.00 +ATOM 391 H1 AMK 114 11.196 16.195 7.847 1.00 0.00 +ATOM 392 H2 AMK 114 11.341 14.918 6.947 1.00 0.00 +ATOM 393 N AMK 115 0.258 3.114 4.848 1.00 0.00 +ATOM 394 H AMK 115 0.966 3.304 5.554 1.00 0.00 +ATOM 395 H1 AMK 115 21.194 2.241 5.182 1.00 0.00 +ATOM 396 H2 AMK 115 0.813 2.839 4.038 1.00 0.00 +ATOM 397 N AMK 116 0.995 11.227 17.202 1.00 0.00 +ATOM 398 H AMK 116 0.502 11.839 17.834 1.00 0.00 +ATOM 399 H1 AMK 116 1.895 11.151 17.675 1.00 0.00 +ATOM 400 H2 AMK 116 1.091 11.719 16.313 1.00 0.00 +ATOM 401 N AMK 117 11.429 1.649 10.557 1.00 0.00 +ATOM 402 H AMK 117 10.692 1.539 11.258 1.00 0.00 +ATOM 403 H1 AMK 117 11.952 2.486 10.848 1.00 0.00 +ATOM 404 H2 AMK 117 11.040 1.833 9.613 1.00 0.00 +ATOM 405 N AMK 118 3.035 19.809 0.927 1.00 0.00 +ATOM 406 H AMK 118 2.824 18.862 0.561 1.00 0.00 +ATOM 407 H1 AMK 118 3.865 20.119 0.394 1.00 0.00 +ATOM 408 H2 AMK 118 3.323 19.708 1.919 1.00 0.00 +ATOM 409 N AMK 119 18.874 3.763 13.553 1.00 0.00 +ATOM 410 H AMK 119 18.554 3.876 12.587 1.00 0.00 +ATOM 411 H1 AMK 119 19.382 2.873 13.563 1.00 0.00 +ATOM 412 H2 AMK 119 18.035 3.650 14.130 1.00 0.00 +ATOM 413 N AMK 120 16.012 1.387 0.442 1.00 0.00 +ATOM 414 H AMK 120 15.610 1.763 1.295 1.00 0.00 +ATOM 415 H1 AMK 120 16.230 2.143 21.179 1.00 0.00 +ATOM 416 H2 AMK 120 15.269 0.848 0.047 1.00 0.00 +ATOM 417 N AMK 121 16.970 19.398 0.445 1.00 0.00 +ATOM 418 H AMK 121 16.693 18.776 21.030 1.00 0.00 +ATOM 419 H1 AMK 121 17.010 20.296 21.344 1.00 0.00 +ATOM 420 H2 AMK 121 17.960 19.209 0.612 1.00 0.00 +ATOM 421 N AMK 122 2.746 9.513 2.661 1.00 0.00 +ATOM 422 H AMK 122 3.176 10.429 2.604 1.00 0.00 +ATOM 423 H1 AMK 122 1.882 9.532 2.138 1.00 0.00 +ATOM 424 H2 AMK 122 2.526 9.358 3.635 1.00 0.00 +ATOM 425 N AMK 123 3.035 6.231 3.664 1.00 0.00 +ATOM 426 H AMK 123 3.829 6.659 3.175 1.00 0.00 +ATOM 427 H1 AMK 123 2.176 6.674 3.335 1.00 0.00 +ATOM 428 H2 AMK 123 3.126 6.460 4.668 1.00 0.00 +ATOM 429 N AMK 124 17.772 5.861 3.667 1.00 0.00 +ATOM 430 H AMK 124 17.009 6.426 3.372 1.00 0.00 +ATOM 431 H1 AMK 124 18.594 6.024 3.118 1.00 0.00 +ATOM 432 H2 AMK 124 17.458 4.920 3.497 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 3.75000 step= 7500 +REMARK THIS IS A SIMULATION BOX +CRYST1 21.353 21.353 21.353 90.00 90.00 90.00 P 1 1 +MODEL 16 +ATOM 1 O SLV 1 3.050 13.120 20.174 1.00 0.00 +ATOM 2 H SLV 1 3.696 12.579 19.649 1.00 0.00 +ATOM 3 H1 SLV 1 2.624 12.544 20.843 1.00 0.00 +ATOM 4 O SLV 2 0.390 18.753 4.986 1.00 0.00 +ATOM 5 H SLV 2 21.329 19.093 5.801 1.00 0.00 +ATOM 6 H1 SLV 2 21.135 18.092 4.606 1.00 0.00 +ATOM 7 O SLV 3 14.845 14.221 8.156 1.00 0.00 +ATOM 8 H SLV 3 13.987 13.805 8.273 1.00 0.00 +ATOM 9 H1 SLV 3 15.402 13.563 7.695 1.00 0.00 +ATOM 10 O SLV 4 10.129 9.712 21.050 1.00 0.00 +ATOM 11 H SLV 4 9.571 9.385 20.319 1.00 0.00 +ATOM 12 H1 SLV 4 9.482 10.175 0.277 1.00 0.00 +ATOM 13 O SLV 5 8.735 7.506 2.239 1.00 0.00 +ATOM 14 H SLV 5 9.304 8.142 1.741 1.00 0.00 +ATOM 15 H1 SLV 5 8.108 8.020 2.809 1.00 0.00 +ATOM 16 O SLV 6 15.891 0.486 7.303 1.00 0.00 +ATOM 17 H SLV 6 16.483 0.203 8.015 1.00 0.00 +ATOM 18 H1 SLV 6 16.268 0.238 6.452 1.00 0.00 +ATOM 19 O SLV 7 4.346 17.137 16.871 1.00 0.00 +ATOM 20 H SLV 7 4.746 17.096 15.989 1.00 0.00 +ATOM 21 H1 SLV 7 3.569 16.552 16.814 1.00 0.00 +ATOM 22 O SLV 8 4.500 15.723 8.733 1.00 0.00 +ATOM 23 H SLV 8 4.581 16.654 9.011 1.00 0.00 +ATOM 24 H1 SLV 8 4.194 15.160 9.467 1.00 0.00 +ATOM 25 O SLV 9 2.328 9.698 14.170 1.00 0.00 +ATOM 26 H SLV 9 1.780 8.952 13.885 1.00 0.00 +ATOM 27 H1 SLV 9 3.240 9.381 14.220 1.00 0.00 +ATOM 28 O SLV 10 17.812 9.152 13.549 1.00 0.00 +ATOM 29 H SLV 10 18.486 8.836 14.183 1.00 0.00 +ATOM 30 H1 SLV 10 17.620 10.084 13.770 1.00 0.00 +ATOM 31 O SLV 11 15.100 19.049 5.687 1.00 0.00 +ATOM 32 H SLV 11 14.623 19.875 5.852 1.00 0.00 +ATOM 33 H1 SLV 11 14.463 18.311 5.730 1.00 0.00 +ATOM 34 O SLV 12 16.596 13.451 16.713 1.00 0.00 +ATOM 35 H SLV 12 15.887 12.886 16.954 1.00 0.00 +ATOM 36 H1 SLV 12 17.238 13.114 17.325 1.00 0.00 +ATOM 37 O SLV 13 14.128 12.644 18.979 1.00 0.00 +ATOM 38 H SLV 13 14.130 11.745 18.600 1.00 0.00 +ATOM 39 H1 SLV 13 14.871 12.635 19.582 1.00 0.00 +ATOM 40 O SLV 14 5.612 2.284 4.614 1.00 0.00 +ATOM 41 H SLV 14 6.015 2.114 5.492 1.00 0.00 +ATOM 42 H1 SLV 14 4.691 2.536 4.749 1.00 0.00 +ATOM 43 O SLV 15 17.120 13.525 4.798 1.00 0.00 +ATOM 44 H SLV 15 16.438 13.037 4.339 1.00 0.00 +ATOM 45 H1 SLV 15 17.906 13.014 4.568 1.00 0.00 +ATOM 46 O SLV 16 15.024 11.259 9.660 1.00 0.00 +ATOM 47 H SLV 16 14.981 10.392 10.127 1.00 0.00 +ATOM 48 H1 SLV 16 14.089 11.388 9.379 1.00 0.00 +ATOM 49 O SLV 17 3.760 4.018 1.412 1.00 0.00 +ATOM 50 H SLV 17 4.012 3.105 1.706 1.00 0.00 +ATOM 51 H1 SLV 17 3.920 3.980 0.420 1.00 0.00 +ATOM 52 O SLV 18 12.913 10.006 19.841 1.00 0.00 +ATOM 53 H SLV 18 12.817 9.815 20.794 1.00 0.00 +ATOM 54 H1 SLV 18 12.050 10.362 19.515 1.00 0.00 +ATOM 55 O SLV 19 6.288 13.659 19.551 1.00 0.00 +ATOM 56 H SLV 19 5.679 12.985 19.183 1.00 0.00 +ATOM 57 H1 SLV 19 6.662 13.994 18.704 1.00 0.00 +ATOM 58 O SLV 20 17.408 14.769 12.634 1.00 0.00 +ATOM 59 H SLV 20 17.844 15.104 13.448 1.00 0.00 +ATOM 60 H1 SLV 20 17.381 15.513 11.990 1.00 0.00 +ATOM 61 O SLV 21 9.010 5.761 11.602 1.00 0.00 +ATOM 62 H SLV 21 9.232 6.243 12.415 1.00 0.00 +ATOM 63 H1 SLV 21 9.735 5.102 11.491 1.00 0.00 +ATOM 64 O SLV 22 1.265 15.488 20.588 1.00 0.00 +ATOM 65 H SLV 22 2.074 14.957 20.725 1.00 0.00 +ATOM 66 H1 SLV 22 0.671 14.903 20.083 1.00 0.00 +ATOM 67 O SLV 23 12.036 15.390 13.490 1.00 0.00 +ATOM 68 H SLV 23 11.498 15.805 14.182 1.00 0.00 +ATOM 69 H1 SLV 23 11.763 14.467 13.291 1.00 0.00 +ATOM 70 O SLV 24 5.806 10.405 4.221 1.00 0.00 +ATOM 71 H SLV 24 5.957 10.415 3.264 1.00 0.00 +ATOM 72 H1 SLV 24 6.372 11.026 4.685 1.00 0.00 +ATOM 73 O SLV 25 12.964 5.018 2.365 1.00 0.00 +ATOM 74 H SLV 25 13.594 4.877 1.603 1.00 0.00 +ATOM 75 H1 SLV 25 13.471 4.657 3.158 1.00 0.00 +ATOM 76 O SLV 26 7.861 8.164 17.378 1.00 0.00 +ATOM 77 H SLV 26 7.015 7.866 16.939 1.00 0.00 +ATOM 78 H1 SLV 26 8.114 9.059 17.010 1.00 0.00 +ATOM 79 O SLV 27 4.829 0.675 0.420 1.00 0.00 +ATOM 80 H SLV 27 5.503 0.537 21.085 1.00 0.00 +ATOM 81 H1 SLV 27 4.054 1.017 21.293 1.00 0.00 +ATOM 82 O SLV 28 10.105 18.571 19.667 1.00 0.00 +ATOM 83 H SLV 28 10.817 17.931 19.580 1.00 0.00 +ATOM 84 H1 SLV 28 9.444 18.402 18.988 1.00 0.00 +ATOM 85 O SLV 29 21.225 21.297 2.401 1.00 0.00 +ATOM 86 H SLV 29 0.439 21.148 1.640 1.00 0.00 +ATOM 87 H1 SLV 29 21.100 20.412 2.791 1.00 0.00 +ATOM 88 O SLV 30 16.618 3.087 11.224 1.00 0.00 +ATOM 89 H SLV 30 16.983 3.804 10.725 1.00 0.00 +ATOM 90 H1 SLV 30 16.381 3.367 12.120 1.00 0.00 +ATOM 91 O SLV 31 11.176 15.988 9.978 1.00 0.00 +ATOM 92 H SLV 31 10.598 16.195 10.740 1.00 0.00 +ATOM 93 H1 SLV 31 12.050 16.379 10.160 1.00 0.00 +ATOM 94 O SLV 32 20.886 10.382 12.786 1.00 0.00 +ATOM 95 H SLV 32 0.396 10.243 13.207 1.00 0.00 +ATOM 96 H1 SLV 32 20.573 11.266 13.011 1.00 0.00 +ATOM 97 O SLV 33 4.538 8.383 18.799 1.00 0.00 +ATOM 98 H SLV 33 4.324 8.976 19.549 1.00 0.00 +ATOM 99 H1 SLV 33 4.985 7.613 19.210 1.00 0.00 +ATOM 100 O SLV 34 2.920 15.102 6.140 1.00 0.00 +ATOM 101 H SLV 34 2.801 15.694 6.921 1.00 0.00 +ATOM 102 H1 SLV 34 3.085 15.755 5.436 1.00 0.00 +ATOM 103 O SLV 35 12.578 11.925 7.141 1.00 0.00 +ATOM 104 H SLV 35 12.861 10.985 7.147 1.00 0.00 +ATOM 105 H1 SLV 35 11.612 11.938 7.272 1.00 0.00 +ATOM 106 O SLV 36 18.806 1.422 3.746 1.00 0.00 +ATOM 107 H SLV 36 19.398 0.661 3.830 1.00 0.00 +ATOM 108 H1 SLV 36 18.546 1.370 2.831 1.00 0.00 +ATOM 109 O SLV 37 20.243 6.200 21.124 1.00 0.00 +ATOM 110 H SLV 37 19.360 6.100 0.148 1.00 0.00 +ATOM 111 H1 SLV 37 20.279 7.153 20.997 1.00 0.00 +ATOM 112 O SLV 38 11.692 16.540 1.132 1.00 0.00 +ATOM 113 H SLV 38 10.778 16.399 0.853 1.00 0.00 +ATOM 114 H1 SLV 38 11.719 16.228 2.034 1.00 0.00 +ATOM 115 O SLV 39 8.862 12.383 20.198 1.00 0.00 +ATOM 116 H SLV 39 8.126 13.047 20.157 1.00 0.00 +ATOM 117 H1 SLV 39 9.416 12.590 19.418 1.00 0.00 +ATOM 118 O SLV 40 2.278 13.888 17.256 1.00 0.00 +ATOM 119 H SLV 40 1.439 14.381 17.270 1.00 0.00 +ATOM 120 H1 SLV 40 2.080 13.129 17.837 1.00 0.00 +ATOM 121 O SLV 41 13.361 20.015 9.113 1.00 0.00 +ATOM 122 H SLV 41 13.649 20.810 8.615 1.00 0.00 +ATOM 123 H1 SLV 41 14.089 19.444 8.898 1.00 0.00 +ATOM 124 O SLV 42 13.820 15.680 19.171 1.00 0.00 +ATOM 125 H SLV 42 14.744 15.693 18.838 1.00 0.00 +ATOM 126 H1 SLV 42 13.697 14.859 19.685 1.00 0.00 +ATOM 127 O SLV 43 12.846 0.966 6.674 1.00 0.00 +ATOM 128 H SLV 43 12.853 1.493 7.508 1.00 0.00 +ATOM 129 H1 SLV 43 11.937 0.661 6.489 1.00 0.00 +ATOM 130 O SLV 44 14.067 12.527 12.931 1.00 0.00 +ATOM 131 H SLV 44 14.222 12.373 11.982 1.00 0.00 +ATOM 132 H1 SLV 44 14.735 13.188 13.206 1.00 0.00 +ATOM 133 O SLV 45 4.965 0.411 9.187 1.00 0.00 +ATOM 134 H SLV 45 4.688 21.065 8.583 1.00 0.00 +ATOM 135 H1 SLV 45 5.929 0.277 9.251 1.00 0.00 +ATOM 136 O SLV 46 17.842 12.485 8.504 1.00 0.00 +ATOM 137 H SLV 46 17.166 13.167 8.664 1.00 0.00 +ATOM 138 H1 SLV 46 18.694 12.963 8.613 1.00 0.00 +ATOM 139 O SLV 47 5.798 19.810 17.539 1.00 0.00 +ATOM 140 H SLV 47 5.357 20.646 17.851 1.00 0.00 +ATOM 141 H1 SLV 47 5.802 19.269 18.368 1.00 0.00 +ATOM 142 O SLV 48 16.292 6.036 0.434 1.00 0.00 +ATOM 143 H SLV 48 15.876 6.003 1.324 1.00 0.00 +ATOM 144 H1 SLV 48 15.656 5.606 21.165 1.00 0.00 +ATOM 145 O SLV 49 11.063 14.489 18.029 1.00 0.00 +ATOM 146 H SLV 49 11.657 14.985 18.664 1.00 0.00 +ATOM 147 H1 SLV 49 11.614 13.968 17.415 1.00 0.00 +ATOM 148 O SLV 50 11.659 20.994 12.056 1.00 0.00 +ATOM 149 H SLV 50 12.009 0.329 11.455 1.00 0.00 +ATOM 150 H1 SLV 50 12.421 20.419 12.271 1.00 0.00 +ATOM 151 O SLV 51 18.986 0.397 7.443 1.00 0.00 +ATOM 152 H SLV 51 18.870 0.003 8.325 1.00 0.00 +ATOM 153 H1 SLV 51 19.759 1.002 7.529 1.00 0.00 +ATOM 154 O SLV 52 17.596 16.320 9.625 1.00 0.00 +ATOM 155 H SLV 52 17.160 15.879 8.877 1.00 0.00 +ATOM 156 H1 SLV 52 16.958 16.936 10.023 1.00 0.00 +ATOM 157 O SLV 53 10.989 19.976 2.961 1.00 0.00 +ATOM 158 H SLV 53 11.728 20.095 3.608 1.00 0.00 +ATOM 159 H1 SLV 53 11.278 19.132 2.509 1.00 0.00 +ATOM 160 O SLV 54 9.235 4.821 0.185 1.00 0.00 +ATOM 161 H SLV 54 8.493 5.079 0.770 1.00 0.00 +ATOM 162 H1 SLV 54 9.836 4.343 0.786 1.00 0.00 +ATOM 163 O SLV 55 18.525 1.256 15.648 1.00 0.00 +ATOM 164 H SLV 55 18.222 1.074 16.576 1.00 0.00 +ATOM 165 H1 SLV 55 17.800 0.916 15.060 1.00 0.00 +ATOM 166 O SLV 56 6.809 6.802 4.709 1.00 0.00 +ATOM 167 H SLV 56 5.933 6.409 4.821 1.00 0.00 +ATOM 168 H1 SLV 56 7.317 6.135 4.213 1.00 0.00 +ATOM 169 O SLV 57 17.093 19.898 14.226 1.00 0.00 +ATOM 170 H SLV 57 17.937 19.452 14.413 1.00 0.00 +ATOM 171 H1 SLV 57 16.791 19.498 13.387 1.00 0.00 +ATOM 172 O SLV 58 5.794 15.694 0.181 1.00 0.00 +ATOM 173 H SLV 58 4.837 15.521 0.238 1.00 0.00 +ATOM 174 H1 SLV 58 6.112 15.294 20.708 1.00 0.00 +ATOM 175 O SLV 59 14.491 16.150 3.354 1.00 0.00 +ATOM 176 H SLV 59 14.069 15.742 2.578 1.00 0.00 +ATOM 177 H1 SLV 59 15.242 15.558 3.575 1.00 0.00 +ATOM 178 O SLV 60 7.432 14.068 16.879 1.00 0.00 +ATOM 179 H SLV 60 8.315 14.144 17.282 1.00 0.00 +ATOM 180 H1 SLV 60 7.480 14.531 16.033 1.00 0.00 +ATOM 181 O SLV 61 10.120 2.416 5.872 1.00 0.00 +ATOM 182 H SLV 61 10.303 2.092 4.977 1.00 0.00 +ATOM 183 H1 SLV 61 10.404 3.352 5.838 1.00 0.00 +ATOM 184 O SLV 62 20.837 17.111 9.189 1.00 0.00 +ATOM 185 H SLV 62 0.439 17.288 9.055 1.00 0.00 +ATOM 186 H1 SLV 62 20.741 16.144 9.235 1.00 0.00 +ATOM 187 O SLV 63 20.965 4.822 8.824 1.00 0.00 +ATOM 188 H SLV 63 20.048 4.608 8.543 1.00 0.00 +ATOM 189 H1 SLV 63 21.334 5.466 8.191 1.00 0.00 +ATOM 190 O SLV 64 6.726 13.001 10.998 1.00 0.00 +ATOM 191 H SLV 64 6.412 13.194 11.895 1.00 0.00 +ATOM 192 H1 SLV 64 7.628 13.351 10.921 1.00 0.00 +ATOM 193 O SLV 65 11.714 7.637 11.630 1.00 0.00 +ATOM 194 H SLV 65 12.206 7.657 12.469 1.00 0.00 +ATOM 195 H1 SLV 65 12.087 6.869 11.137 1.00 0.00 +ATOM 196 O SLV 66 19.119 18.202 1.062 1.00 0.00 +ATOM 197 H SLV 66 19.166 18.860 1.794 1.00 0.00 +ATOM 198 H1 SLV 66 19.708 18.574 0.365 1.00 0.00 +ATOM 199 O SLV 67 12.688 8.515 3.598 1.00 0.00 +ATOM 200 H SLV 67 11.784 8.660 3.934 1.00 0.00 +ATOM 201 H1 SLV 67 12.759 7.695 3.016 1.00 0.00 +ATOM 202 O SLV 68 20.304 2.054 19.290 1.00 0.00 +ATOM 203 H SLV 68 20.796 1.225 19.236 1.00 0.00 +ATOM 204 H1 SLV 68 19.492 1.942 18.764 1.00 0.00 +ATOM 205 O SLV 69 16.737 6.436 17.352 1.00 0.00 +ATOM 206 H SLV 69 16.004 6.648 16.714 1.00 0.00 +ATOM 207 H1 SLV 69 16.585 5.532 17.731 1.00 0.00 +ATOM 208 O SLV 70 8.609 9.496 14.129 1.00 0.00 +ATOM 209 H SLV 70 9.300 9.735 13.507 1.00 0.00 +ATOM 210 H1 SLV 70 7.843 10.009 13.844 1.00 0.00 +ATOM 211 O SLV 71 18.884 19.407 10.996 1.00 0.00 +ATOM 212 H SLV 71 19.538 18.779 10.665 1.00 0.00 +ATOM 213 H1 SLV 71 18.868 19.241 11.955 1.00 0.00 +ATOM 214 O SLV 72 18.701 9.885 1.324 1.00 0.00 +ATOM 215 H SLV 72 18.900 10.600 1.977 1.00 0.00 +ATOM 216 H1 SLV 72 17.944 9.399 1.736 1.00 0.00 +ATOM 217 O SLV 73 20.536 13.941 9.792 1.00 0.00 +ATOM 218 H SLV 73 21.121 13.385 9.259 1.00 0.00 +ATOM 219 H1 SLV 73 21.099 14.638 10.118 1.00 0.00 +ATOM 220 O SLV 74 19.455 6.827 16.490 1.00 0.00 +ATOM 221 H SLV 74 18.510 6.725 16.421 1.00 0.00 +ATOM 222 H1 SLV 74 19.672 6.144 17.141 1.00 0.00 +ATOM 223 O SLV 75 2.009 2.255 15.645 1.00 0.00 +ATOM 224 H SLV 75 1.863 2.178 16.604 1.00 0.00 +ATOM 225 H1 SLV 75 2.379 1.401 15.340 1.00 0.00 +ATOM 226 O SLV 76 1.956 5.736 6.497 1.00 0.00 +ATOM 227 H SLV 76 2.614 5.120 6.124 1.00 0.00 +ATOM 228 H1 SLV 76 1.516 5.284 7.246 1.00 0.00 +ATOM 229 O SLV 77 14.837 8.331 13.534 1.00 0.00 +ATOM 230 H SLV 77 14.168 7.645 13.328 1.00 0.00 +ATOM 231 H1 SLV 77 15.644 7.888 13.879 1.00 0.00 +ATOM 232 O SLV 78 0.966 3.661 11.342 1.00 0.00 +ATOM 233 H SLV 78 0.430 4.069 10.633 1.00 0.00 +ATOM 234 H1 SLV 78 1.775 4.190 11.401 1.00 0.00 +ATOM 235 O SLV 79 17.940 8.688 19.767 1.00 0.00 +ATOM 236 H SLV 79 18.659 9.346 19.658 1.00 0.00 +ATOM 237 H1 SLV 79 18.035 8.086 19.004 1.00 0.00 +ATOM 238 O SLV 80 3.545 21.069 2.842 1.00 0.00 +ATOM 239 H SLV 80 4.176 0.466 2.751 1.00 0.00 +ATOM 240 H1 SLV 80 3.994 20.434 3.419 1.00 0.00 +ATOM 241 O SLV 81 10.901 13.508 2.591 1.00 0.00 +ATOM 242 H SLV 81 11.742 13.371 2.113 1.00 0.00 +ATOM 243 H1 SLV 81 10.408 14.116 2.017 1.00 0.00 +ATOM 244 O SLV 82 2.691 17.395 4.170 1.00 0.00 +ATOM 245 H SLV 82 2.925 18.270 3.806 1.00 0.00 +ATOM 246 H1 SLV 82 1.744 17.251 3.964 1.00 0.00 +ATOM 247 O SLV 83 6.328 9.399 1.584 1.00 0.00 +ATOM 248 H SLV 83 6.003 9.692 0.697 1.00 0.00 +ATOM 249 H1 SLV 83 5.540 9.445 2.179 1.00 0.00 +ATOM 250 O SLV 84 16.763 6.622 11.170 1.00 0.00 +ATOM 251 H SLV 84 17.571 6.769 11.695 1.00 0.00 +ATOM 252 H1 SLV 84 16.122 7.331 11.389 1.00 0.00 +ATOM 253 O SLV 85 11.754 18.529 6.843 1.00 0.00 +ATOM 254 H SLV 85 11.562 18.256 5.921 1.00 0.00 +ATOM 255 H1 SLV 85 11.087 18.086 7.396 1.00 0.00 +ATOM 256 O SLV 86 6.607 0.733 15.680 1.00 0.00 +ATOM 257 H SLV 86 6.483 0.173 16.471 1.00 0.00 +ATOM 258 H1 SLV 86 6.861 0.103 14.984 1.00 0.00 +ATOM 259 O SLV 87 17.778 15.469 21.019 1.00 0.00 +ATOM 260 H SLV 87 18.528 14.890 20.880 1.00 0.00 +ATOM 261 H1 SLV 87 18.036 16.154 0.284 1.00 0.00 +ATOM 262 O SLV 88 17.835 4.563 6.812 1.00 0.00 +ATOM 263 H SLV 88 18.106 3.631 6.930 1.00 0.00 +ATOM 264 H1 SLV 88 18.416 4.908 6.109 1.00 0.00 +ATOM 265 O SLV 89 13.652 8.690 9.633 1.00 0.00 +ATOM 266 H SLV 89 13.154 8.357 8.866 1.00 0.00 +ATOM 267 H1 SLV 89 12.988 8.621 10.331 1.00 0.00 +ATOM 268 O SLV 90 4.782 9.049 6.982 1.00 0.00 +ATOM 269 H SLV 90 4.709 10.015 7.090 1.00 0.00 +ATOM 270 H1 SLV 90 3.939 8.672 7.302 1.00 0.00 +ATOM 271 O SLV 91 10.374 12.020 15.293 1.00 0.00 +ATOM 272 H SLV 91 10.574 12.175 14.353 1.00 0.00 +ATOM 273 H1 SLV 91 11.151 11.579 15.666 1.00 0.00 +ATOM 274 O SLV 92 7.026 2.734 19.091 1.00 0.00 +ATOM 275 H SLV 92 7.542 3.354 18.537 1.00 0.00 +ATOM 276 H1 SLV 92 6.499 3.290 19.725 1.00 0.00 +ATOM 277 O SLV 93 7.485 13.131 2.607 1.00 0.00 +ATOM 278 H SLV 93 7.260 13.894 2.073 1.00 0.00 +ATOM 279 H1 SLV 93 7.673 13.490 3.480 1.00 0.00 +ATOM 280 O SLV 94 1.537 12.673 2.181 1.00 0.00 +ATOM 281 H SLV 94 0.637 12.903 2.111 1.00 0.00 +ATOM 282 H1 SLV 94 1.746 12.686 3.122 1.00 0.00 +ATOM 283 O SLV 95 11.192 12.302 11.074 1.00 0.00 +ATOM 284 H SLV 95 11.335 12.418 10.140 1.00 0.00 +ATOM 285 H1 SLV 95 10.901 11.366 11.101 1.00 0.00 +ATOM 286 O SLV 96 3.314 20.830 15.536 1.00 0.00 +ATOM 287 H SLV 96 2.941 19.931 15.466 1.00 0.00 +ATOM 288 H1 SLV 96 4.272 20.702 15.580 1.00 0.00 +ATOM 289 O SLV 97 2.678 13.286 11.690 1.00 0.00 +ATOM 290 H SLV 97 3.380 12.978 12.301 1.00 0.00 +ATOM 291 H1 SLV 97 1.945 12.667 11.747 1.00 0.00 +ATOM 292 O SLV 98 20.758 9.311 3.495 1.00 0.00 +ATOM 293 H SLV 98 20.186 9.804 4.087 1.00 0.00 +ATOM 294 H1 SLV 98 20.244 9.083 2.716 1.00 0.00 +ATOM 295 O SLV 99 1.266 0.727 9.575 1.00 0.00 +ATOM 296 H SLV 99 0.523 1.165 9.122 1.00 0.00 +ATOM 297 H1 SLV 99 1.284 1.173 10.448 1.00 0.00 +ATOM 298 O SLV 100 19.951 10.195 6.416 1.00 0.00 +ATOM 299 H SLV 100 20.652 10.382 7.088 1.00 0.00 +ATOM 300 H1 SLV 100 19.104 10.502 6.906 1.00 0.00 +ATOM 301 C URA 101 18.469 17.198 5.588 1.00 0.00 +ATOM 302 O URA 101 19.580 16.773 5.727 1.00 0.00 +ATOM 303 N URA 101 18.225 18.551 5.513 1.00 0.00 +ATOM 304 N1 URA 101 17.516 16.406 6.143 1.00 0.00 +ATOM 305 H URA 101 18.948 19.241 5.685 1.00 0.00 +ATOM 306 H1 URA 101 17.252 18.830 5.500 1.00 0.00 +ATOM 307 H2 URA 101 17.576 15.430 5.861 1.00 0.00 +ATOM 308 H3 URA 101 16.687 16.808 6.588 1.00 0.00 +ATOM 309 C URA 102 20.288 14.098 3.827 1.00 0.00 +ATOM 310 O URA 102 19.923 13.053 3.276 1.00 0.00 +ATOM 311 N URA 102 20.108 15.332 3.235 1.00 0.00 +ATOM 312 N1 URA 102 21.191 14.021 4.902 1.00 0.00 +ATOM 313 H URA 102 20.031 16.133 3.859 1.00 0.00 +ATOM 314 H1 URA 102 19.876 15.372 2.252 1.00 0.00 +ATOM 315 H2 URA 102 0.141 13.130 5.232 1.00 0.00 +ATOM 316 H3 URA 102 21.340 14.873 5.460 1.00 0.00 +ATOM 317 C URA 103 16.561 9.134 6.326 1.00 0.00 +ATOM 318 O URA 103 16.013 8.525 5.368 1.00 0.00 +ATOM 319 N URA 103 16.080 10.377 6.808 1.00 0.00 +ATOM 320 N1 URA 103 17.429 8.497 7.137 1.00 0.00 +ATOM 321 H URA 103 15.087 10.570 6.698 1.00 0.00 +ATOM 322 H1 URA 103 16.692 11.032 7.277 1.00 0.00 +ATOM 323 H2 URA 103 17.816 7.589 6.931 1.00 0.00 +ATOM 324 H3 URA 103 17.775 9.012 7.930 1.00 0.00 +ATOM 325 C URA 104 13.341 5.992 8.129 1.00 0.00 +ATOM 326 O URA 104 12.660 5.007 8.019 1.00 0.00 +ATOM 327 N URA 104 14.702 5.939 8.375 1.00 0.00 +ATOM 328 N1 URA 104 13.044 6.997 7.225 1.00 0.00 +ATOM 329 H URA 104 15.138 4.987 8.337 1.00 0.00 +ATOM 330 H1 URA 104 15.209 6.693 7.907 1.00 0.00 +ATOM 331 H2 URA 104 12.060 6.943 6.926 1.00 0.00 +ATOM 332 H3 URA 104 13.814 7.301 6.614 1.00 0.00 +ATOM 333 C URA 105 8.898 10.614 7.864 1.00 0.00 +ATOM 334 O URA 105 10.063 10.873 7.755 1.00 0.00 +ATOM 335 N URA 105 8.397 9.447 7.387 1.00 0.00 +ATOM 336 N1 URA 105 7.989 11.675 7.918 1.00 0.00 +ATOM 337 H URA 105 9.102 8.848 6.937 1.00 0.00 +ATOM 338 H1 URA 105 7.435 9.373 7.098 1.00 0.00 +ATOM 339 H2 URA 105 8.213 12.580 8.295 1.00 0.00 +ATOM 340 H3 URA 105 7.033 11.448 7.648 1.00 0.00 +ATOM 341 C URA 106 14.763 3.054 4.251 1.00 0.00 +ATOM 342 O URA 106 15.198 3.132 3.115 1.00 0.00 +ATOM 343 N URA 106 13.387 2.830 4.440 1.00 0.00 +ATOM 344 N1 URA 106 15.044 4.216 4.974 1.00 0.00 +ATOM 345 H URA 106 12.830 2.558 3.641 1.00 0.00 +ATOM 346 H1 URA 106 12.994 2.583 5.341 1.00 0.00 +ATOM 347 H2 URA 106 15.699 4.800 4.483 1.00 0.00 +ATOM 348 H3 URA 106 14.383 4.586 5.661 1.00 0.00 +ATOM 349 C URA 107 12.862 6.022 16.093 1.00 0.00 +ATOM 350 O URA 107 14.066 5.923 16.004 1.00 0.00 +ATOM 351 N URA 107 12.417 6.857 17.085 1.00 0.00 +ATOM 352 N1 URA 107 12.096 4.857 15.968 1.00 0.00 +ATOM 353 H URA 107 13.007 7.522 17.580 1.00 0.00 +ATOM 354 H1 URA 107 11.434 6.829 17.261 1.00 0.00 +ATOM 355 H2 URA 107 12.554 4.073 15.530 1.00 0.00 +ATOM 356 H3 URA 107 11.101 4.832 16.187 1.00 0.00 +ATOM 357 C URA 108 1.652 10.963 7.069 1.00 0.00 +ATOM 358 O URA 108 0.623 11.167 7.725 1.00 0.00 +ATOM 359 N URA 108 2.612 11.984 7.125 1.00 0.00 +ATOM 360 N1 URA 108 1.823 9.888 6.152 1.00 0.00 +ATOM 361 H URA 108 2.596 12.783 7.771 1.00 0.00 +ATOM 362 H1 URA 108 3.380 11.904 6.491 1.00 0.00 +ATOM 363 H2 URA 108 1.057 9.249 5.963 1.00 0.00 +ATOM 364 H3 URA 108 2.740 9.769 5.720 1.00 0.00 +ATOM 365 C URA 109 3.801 3.249 18.922 1.00 0.00 +ATOM 366 O URA 109 3.985 2.661 19.988 1.00 0.00 +ATOM 367 N URA 109 4.330 2.641 17.732 1.00 0.00 +ATOM 368 N1 URA 109 3.056 4.413 18.884 1.00 0.00 +ATOM 369 H URA 109 4.727 1.728 17.743 1.00 0.00 +ATOM 370 H1 URA 109 4.387 3.256 16.913 1.00 0.00 +ATOM 371 H2 URA 109 2.696 4.853 19.744 1.00 0.00 +ATOM 372 H3 URA 109 2.910 4.890 18.014 1.00 0.00 +ATOM 373 N AMK 110 9.985 17.106 3.816 1.00 0.00 +ATOM 374 H AMK 110 10.480 16.783 2.986 1.00 0.00 +ATOM 375 H1 AMK 110 9.273 16.400 4.056 1.00 0.00 +ATOM 376 H2 AMK 110 9.462 17.883 3.441 1.00 0.00 +ATOM 377 N AMK 111 10.057 17.775 14.845 1.00 0.00 +ATOM 378 H AMK 111 10.826 18.225 14.345 1.00 0.00 +ATOM 379 H1 AMK 111 9.274 17.795 14.180 1.00 0.00 +ATOM 380 H2 AMK 111 9.772 18.439 15.585 1.00 0.00 +ATOM 381 N AMK 112 0.922 9.776 0.021 1.00 0.00 +ATOM 382 H AMK 112 1.561 9.382 0.702 1.00 0.00 +ATOM 383 H1 AMK 112 0.843 9.082 20.639 1.00 0.00 +ATOM 384 H2 AMK 112 1.383 10.610 21.001 1.00 0.00 +ATOM 385 N AMK 113 5.497 15.527 4.517 1.00 0.00 +ATOM 386 H AMK 113 5.755 16.112 5.311 1.00 0.00 +ATOM 387 H1 AMK 113 6.060 15.873 3.722 1.00 0.00 +ATOM 388 H2 AMK 113 4.534 15.887 4.373 1.00 0.00 +ATOM 389 N AMK 114 11.450 14.795 5.828 1.00 0.00 +ATOM 390 H AMK 114 11.597 14.750 4.817 1.00 0.00 +ATOM 391 H1 AMK 114 12.014 15.563 6.155 1.00 0.00 +ATOM 392 H2 AMK 114 11.763 13.929 6.240 1.00 0.00 +ATOM 393 N AMK 115 0.809 3.563 4.022 1.00 0.00 +ATOM 394 H AMK 115 0.072 2.875 3.846 1.00 0.00 +ATOM 395 H1 AMK 115 0.440 4.509 3.868 1.00 0.00 +ATOM 396 H2 AMK 115 1.511 3.421 3.280 1.00 0.00 +ATOM 397 N AMK 116 20.915 11.475 16.519 1.00 0.00 +ATOM 398 H AMK 116 20.734 12.407 16.839 1.00 0.00 +ATOM 399 H1 AMK 116 21.344 11.007 17.314 1.00 0.00 +ATOM 400 H2 AMK 116 0.245 11.443 15.767 1.00 0.00 +ATOM 401 N AMK 117 10.464 2.545 11.415 1.00 0.00 +ATOM 402 H AMK 117 10.915 1.638 11.440 1.00 0.00 +ATOM 403 H1 AMK 117 10.034 2.691 12.320 1.00 0.00 +ATOM 404 H2 AMK 117 9.655 2.373 10.813 1.00 0.00 +ATOM 405 N AMK 118 2.548 19.022 0.731 1.00 0.00 +ATOM 406 H AMK 118 2.368 18.028 0.618 1.00 0.00 +ATOM 407 H1 AMK 118 3.402 19.047 1.287 1.00 0.00 +ATOM 408 H2 AMK 118 1.822 19.387 1.357 1.00 0.00 +ATOM 409 N AMK 119 19.178 6.300 13.458 1.00 0.00 +ATOM 410 H AMK 119 19.935 6.416 12.780 1.00 0.00 +ATOM 411 H1 AMK 119 19.617 6.138 14.371 1.00 0.00 +ATOM 412 H2 AMK 119 18.669 5.442 13.234 1.00 0.00 +ATOM 413 N AMK 120 15.822 0.692 0.857 1.00 0.00 +ATOM 414 H AMK 120 15.001 0.199 0.470 1.00 0.00 +ATOM 415 H1 AMK 120 16.534 21.341 0.962 1.00 0.00 +ATOM 416 H2 AMK 120 15.665 1.058 1.806 1.00 0.00 +ATOM 417 N AMK 121 14.933 17.778 21.223 1.00 0.00 +ATOM 418 H AMK 121 14.240 17.561 20.479 1.00 0.00 +ATOM 419 H1 AMK 121 15.697 18.371 20.895 1.00 0.00 +ATOM 420 H2 AMK 121 15.327 16.883 0.186 1.00 0.00 +ATOM 421 N AMK 122 3.372 9.686 2.584 1.00 0.00 +ATOM 422 H AMK 122 4.114 9.234 2.024 1.00 0.00 +ATOM 423 H1 AMK 122 2.489 9.376 2.150 1.00 0.00 +ATOM 424 H2 AMK 122 3.447 10.677 2.329 1.00 0.00 +ATOM 425 N AMK 123 3.210 6.954 4.271 1.00 0.00 +ATOM 426 H AMK 123 3.284 7.075 5.285 1.00 0.00 +ATOM 427 H1 AMK 123 2.440 7.545 3.964 1.00 0.00 +ATOM 428 H2 AMK 123 2.926 5.980 4.085 1.00 0.00 +ATOM 429 N AMK 124 18.515 6.450 4.152 1.00 0.00 +ATOM 430 H AMK 124 19.233 5.753 3.906 1.00 0.00 +ATOM 431 H1 AMK 124 17.708 6.231 3.525 1.00 0.00 +ATOM 432 H2 AMK 124 18.756 7.383 3.805 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 4.00000 step= 8000 +REMARK THIS IS A SIMULATION BOX +CRYST1 21.353 21.353 21.353 90.00 90.00 90.00 P 1 1 +MODEL 17 +ATOM 1 O SLV 1 3.641 12.272 20.150 1.00 0.00 +ATOM 2 H SLV 1 3.426 13.172 20.506 1.00 0.00 +ATOM 3 H1 SLV 1 3.062 12.095 19.397 1.00 0.00 +ATOM 4 O SLV 2 0.556 19.752 4.844 1.00 0.00 +ATOM 5 H SLV 2 0.431 19.218 5.652 1.00 0.00 +ATOM 6 H1 SLV 2 1.515 19.952 4.812 1.00 0.00 +ATOM 7 O SLV 3 14.978 14.365 7.611 1.00 0.00 +ATOM 8 H SLV 3 14.923 13.706 6.930 1.00 0.00 +ATOM 9 H1 SLV 3 15.544 13.964 8.311 1.00 0.00 +ATOM 10 O SLV 4 10.222 9.739 21.287 1.00 0.00 +ATOM 11 H SLV 4 10.507 9.787 20.361 1.00 0.00 +ATOM 12 H1 SLV 4 10.120 8.773 0.058 1.00 0.00 +ATOM 13 O SLV 5 9.249 7.030 1.894 1.00 0.00 +ATOM 14 H SLV 5 8.699 6.317 1.540 1.00 0.00 +ATOM 15 H1 SLV 5 8.860 7.908 1.799 1.00 0.00 +ATOM 16 O SLV 6 16.337 0.773 6.860 1.00 0.00 +ATOM 17 H SLV 6 16.720 1.679 6.924 1.00 0.00 +ATOM 18 H1 SLV 6 15.390 0.863 6.665 1.00 0.00 +ATOM 19 O SLV 7 5.293 17.470 15.499 1.00 0.00 +ATOM 20 H SLV 7 4.972 17.808 16.355 1.00 0.00 +ATOM 21 H1 SLV 7 5.086 16.515 15.447 1.00 0.00 +ATOM 22 O SLV 8 4.912 16.001 8.623 1.00 0.00 +ATOM 23 H SLV 8 4.833 15.029 8.577 1.00 0.00 +ATOM 24 H1 SLV 8 4.017 16.397 8.546 1.00 0.00 +ATOM 25 O SLV 9 2.124 9.175 14.566 1.00 0.00 +ATOM 26 H SLV 9 1.785 9.816 13.918 1.00 0.00 +ATOM 27 H1 SLV 9 1.373 8.607 14.837 1.00 0.00 +ATOM 28 O SLV 10 17.261 10.136 11.613 1.00 0.00 +ATOM 29 H SLV 10 16.526 10.334 12.222 1.00 0.00 +ATOM 30 H1 SLV 10 17.383 10.957 11.093 1.00 0.00 +ATOM 31 O SLV 11 15.543 18.915 6.309 1.00 0.00 +ATOM 32 H SLV 11 15.640 19.826 6.003 1.00 0.00 +ATOM 33 H1 SLV 11 14.690 18.551 6.006 1.00 0.00 +ATOM 34 O SLV 12 16.471 12.769 16.820 1.00 0.00 +ATOM 35 H SLV 12 16.235 13.633 17.240 1.00 0.00 +ATOM 36 H1 SLV 12 16.099 12.132 17.460 1.00 0.00 +ATOM 37 O SLV 13 12.802 12.034 16.821 1.00 0.00 +ATOM 38 H SLV 13 12.536 11.129 16.557 1.00 0.00 +ATOM 39 H1 SLV 13 12.207 12.645 16.353 1.00 0.00 +ATOM 40 O SLV 14 5.051 3.098 3.563 1.00 0.00 +ATOM 41 H SLV 14 5.637 3.760 3.158 1.00 0.00 +ATOM 42 H1 SLV 14 4.238 3.089 3.058 1.00 0.00 +ATOM 43 O SLV 15 16.665 13.475 4.796 1.00 0.00 +ATOM 44 H SLV 15 17.462 13.694 4.277 1.00 0.00 +ATOM 45 H1 SLV 15 16.236 12.776 4.259 1.00 0.00 +ATOM 46 O SLV 16 14.956 11.573 10.600 1.00 0.00 +ATOM 47 H SLV 16 15.206 12.478 10.374 1.00 0.00 +ATOM 48 H1 SLV 16 14.364 11.603 11.370 1.00 0.00 +ATOM 49 O SLV 17 3.423 3.194 0.881 1.00 0.00 +ATOM 50 H SLV 17 3.752 3.806 0.224 1.00 0.00 +ATOM 51 H1 SLV 17 2.483 3.115 0.655 1.00 0.00 +ATOM 52 O SLV 18 13.471 8.526 19.119 1.00 0.00 +ATOM 53 H SLV 18 13.303 9.477 18.972 1.00 0.00 +ATOM 54 H1 SLV 18 14.136 8.294 18.427 1.00 0.00 +ATOM 55 O SLV 19 6.772 12.651 19.251 1.00 0.00 +ATOM 56 H SLV 19 5.870 12.937 18.969 1.00 0.00 +ATOM 57 H1 SLV 19 6.657 11.878 19.862 1.00 0.00 +ATOM 58 O SLV 20 17.465 14.828 13.402 1.00 0.00 +ATOM 59 H SLV 20 18.014 15.167 14.124 1.00 0.00 +ATOM 60 H1 SLV 20 18.062 14.844 12.637 1.00 0.00 +ATOM 61 O SLV 21 8.911 7.179 11.209 1.00 0.00 +ATOM 62 H SLV 21 8.881 6.228 11.008 1.00 0.00 +ATOM 63 H1 SLV 21 8.795 7.293 12.182 1.00 0.00 +ATOM 64 O SLV 22 20.801 15.268 0.435 1.00 0.00 +ATOM 65 H SLV 22 20.805 14.976 1.367 1.00 0.00 +ATOM 66 H1 SLV 22 20.256 14.598 21.323 1.00 0.00 +ATOM 67 O SLV 23 11.976 14.037 13.191 1.00 0.00 +ATOM 68 H SLV 23 11.631 13.467 13.850 1.00 0.00 +ATOM 69 H1 SLV 23 12.904 13.908 12.998 1.00 0.00 +ATOM 70 O SLV 24 6.569 12.105 5.164 1.00 0.00 +ATOM 71 H SLV 24 6.237 12.163 6.102 1.00 0.00 +ATOM 72 H1 SLV 24 7.530 12.345 5.230 1.00 0.00 +ATOM 73 O SLV 25 12.821 6.217 1.778 1.00 0.00 +ATOM 74 H SLV 25 12.534 5.520 1.164 1.00 0.00 +ATOM 75 H1 SLV 25 12.276 6.306 2.575 1.00 0.00 +ATOM 76 O SLV 26 8.357 7.271 16.952 1.00 0.00 +ATOM 77 H SLV 26 7.702 7.848 16.512 1.00 0.00 +ATOM 78 H1 SLV 26 9.079 7.304 16.276 1.00 0.00 +ATOM 79 O SLV 27 4.645 0.553 0.037 1.00 0.00 +ATOM 80 H SLV 27 5.337 0.705 0.704 1.00 0.00 +ATOM 81 H1 SLV 27 4.936 21.136 20.866 1.00 0.00 +ATOM 82 O SLV 28 11.753 17.897 18.948 1.00 0.00 +ATOM 83 H SLV 28 10.958 17.752 18.415 1.00 0.00 +ATOM 84 H1 SLV 28 12.313 17.099 18.893 1.00 0.00 +ATOM 85 O SLV 29 0.111 0.240 0.840 1.00 0.00 +ATOM 86 H SLV 29 20.772 0.722 0.373 1.00 0.00 +ATOM 87 H1 SLV 29 0.666 21.124 0.178 1.00 0.00 +ATOM 88 O SLV 30 16.809 2.928 12.243 1.00 0.00 +ATOM 89 H SLV 30 16.923 3.311 11.380 1.00 0.00 +ATOM 90 H1 SLV 30 16.425 3.525 12.901 1.00 0.00 +ATOM 91 O SLV 31 10.910 14.879 10.428 1.00 0.00 +ATOM 92 H SLV 31 11.641 15.473 10.687 1.00 0.00 +ATOM 93 H1 SLV 31 11.106 14.010 10.814 1.00 0.00 +ATOM 94 O SLV 32 20.212 9.960 13.258 1.00 0.00 +ATOM 95 H SLV 32 20.982 10.129 13.836 1.00 0.00 +ATOM 96 H1 SLV 32 19.733 9.177 13.573 1.00 0.00 +ATOM 97 O SLV 33 4.705 8.718 19.473 1.00 0.00 +ATOM 98 H SLV 33 4.193 8.296 20.180 1.00 0.00 +ATOM 99 H1 SLV 33 5.257 9.380 19.948 1.00 0.00 +ATOM 100 O SLV 34 1.956 15.142 5.165 1.00 0.00 +ATOM 101 H SLV 34 1.380 14.660 4.512 1.00 0.00 +ATOM 102 H1 SLV 34 1.467 15.964 5.411 1.00 0.00 +ATOM 103 O SLV 35 13.151 10.957 7.367 1.00 0.00 +ATOM 104 H SLV 35 12.974 11.921 7.512 1.00 0.00 +ATOM 105 H1 SLV 35 12.391 10.491 7.771 1.00 0.00 +ATOM 106 O SLV 36 19.164 2.639 4.285 1.00 0.00 +ATOM 107 H SLV 36 19.889 2.238 3.747 1.00 0.00 +ATOM 108 H1 SLV 36 18.562 2.968 3.603 1.00 0.00 +ATOM 109 O SLV 37 0.761 6.739 0.092 1.00 0.00 +ATOM 110 H SLV 37 0.767 6.896 1.046 1.00 0.00 +ATOM 111 H1 SLV 37 0.084 7.361 21.159 1.00 0.00 +ATOM 112 O SLV 38 10.589 16.556 1.028 1.00 0.00 +ATOM 113 H SLV 38 10.691 16.343 0.086 1.00 0.00 +ATOM 114 H1 SLV 38 11.248 16.028 1.483 1.00 0.00 +ATOM 115 O SLV 39 10.072 13.922 21.097 1.00 0.00 +ATOM 116 H SLV 39 10.815 13.301 20.941 1.00 0.00 +ATOM 117 H1 SLV 39 9.439 13.868 20.351 1.00 0.00 +ATOM 118 O SLV 40 2.433 13.537 16.805 1.00 0.00 +ATOM 119 H SLV 40 1.758 12.909 16.515 1.00 0.00 +ATOM 120 H1 SLV 40 2.862 13.149 17.587 1.00 0.00 +ATOM 121 O SLV 41 13.329 18.948 9.107 1.00 0.00 +ATOM 122 H SLV 41 12.971 18.067 8.805 1.00 0.00 +ATOM 123 H1 SLV 41 12.659 19.610 8.831 1.00 0.00 +ATOM 124 O SLV 42 12.878 15.078 18.974 1.00 0.00 +ATOM 125 H SLV 42 12.679 14.617 18.128 1.00 0.00 +ATOM 126 H1 SLV 42 13.818 14.982 19.167 1.00 0.00 +ATOM 127 O SLV 43 11.092 0.732 7.828 1.00 0.00 +ATOM 128 H SLV 43 11.114 0.863 8.797 1.00 0.00 +ATOM 129 H1 SLV 43 11.494 1.526 7.429 1.00 0.00 +ATOM 130 O SLV 44 14.998 12.803 13.490 1.00 0.00 +ATOM 131 H SLV 44 15.478 12.109 13.977 1.00 0.00 +ATOM 132 H1 SLV 44 15.449 13.658 13.662 1.00 0.00 +ATOM 133 O SLV 45 4.431 20.631 8.264 1.00 0.00 +ATOM 134 H SLV 45 3.614 20.644 7.724 1.00 0.00 +ATOM 135 H1 SLV 45 5.046 20.091 7.733 1.00 0.00 +ATOM 136 O SLV 46 18.085 12.539 10.063 1.00 0.00 +ATOM 137 H SLV 46 18.649 13.300 10.231 1.00 0.00 +ATOM 138 H1 SLV 46 18.561 11.752 10.398 1.00 0.00 +ATOM 139 O SLV 47 5.587 20.590 17.230 1.00 0.00 +ATOM 140 H SLV 47 5.172 20.390 16.340 1.00 0.00 +ATOM 141 H1 SLV 47 4.904 20.981 17.813 1.00 0.00 +ATOM 142 O SLV 48 16.883 4.841 0.420 1.00 0.00 +ATOM 143 H SLV 48 16.640 4.512 20.904 1.00 0.00 +ATOM 144 H1 SLV 48 16.785 4.111 1.056 1.00 0.00 +ATOM 145 O SLV 49 11.064 14.644 16.330 1.00 0.00 +ATOM 146 H SLV 49 11.188 14.197 15.465 1.00 0.00 +ATOM 147 H1 SLV 49 11.107 15.598 16.197 1.00 0.00 +ATOM 148 O SLV 50 11.539 0.579 11.361 1.00 0.00 +ATOM 149 H SLV 50 12.498 0.433 11.440 1.00 0.00 +ATOM 150 H1 SLV 50 11.107 21.177 11.793 1.00 0.00 +ATOM 151 O SLV 51 20.105 0.139 6.745 1.00 0.00 +ATOM 152 H SLV 51 19.706 1.000 6.618 1.00 0.00 +ATOM 153 H1 SLV 51 20.553 0.166 7.605 1.00 0.00 +ATOM 154 O SLV 52 17.643 15.879 10.351 1.00 0.00 +ATOM 155 H SLV 52 17.322 16.796 10.359 1.00 0.00 +ATOM 156 H1 SLV 52 18.450 15.909 10.902 1.00 0.00 +ATOM 157 O SLV 53 9.826 20.444 0.868 1.00 0.00 +ATOM 158 H SLV 53 10.099 19.596 0.549 1.00 0.00 +ATOM 159 H1 SLV 53 10.682 20.907 0.878 1.00 0.00 +ATOM 160 O SLV 54 9.041 4.155 20.710 1.00 0.00 +ATOM 161 H SLV 54 8.504 3.935 0.140 1.00 0.00 +ATOM 162 H1 SLV 54 8.432 3.927 19.985 1.00 0.00 +ATOM 163 O SLV 55 19.217 1.908 16.123 1.00 0.00 +ATOM 164 H SLV 55 19.230 1.230 15.444 1.00 0.00 +ATOM 165 H1 SLV 55 18.457 2.442 15.915 1.00 0.00 +ATOM 166 O SLV 56 8.376 5.903 5.785 1.00 0.00 +ATOM 167 H SLV 56 9.076 5.629 6.415 1.00 0.00 +ATOM 168 H1 SLV 56 7.555 5.997 6.322 1.00 0.00 +ATOM 169 O SLV 57 17.434 0.562 13.457 1.00 0.00 +ATOM 170 H SLV 57 17.473 0.982 12.576 1.00 0.00 +ATOM 171 H1 SLV 57 16.771 21.206 13.362 1.00 0.00 +ATOM 172 O SLV 58 4.279 15.552 20.892 1.00 0.00 +ATOM 173 H SLV 58 5.030 16.063 21.235 1.00 0.00 +ATOM 174 H1 SLV 58 4.631 14.709 20.577 1.00 0.00 +ATOM 175 O SLV 59 14.851 16.180 2.883 1.00 0.00 +ATOM 176 H SLV 59 15.539 15.499 2.840 1.00 0.00 +ATOM 177 H1 SLV 59 14.896 16.578 1.991 1.00 0.00 +ATOM 178 O SLV 60 7.784 15.438 16.299 1.00 0.00 +ATOM 179 H SLV 60 7.849 16.412 16.181 1.00 0.00 +ATOM 180 H1 SLV 60 8.675 15.056 16.352 1.00 0.00 +ATOM 181 O SLV 61 9.742 2.481 4.970 1.00 0.00 +ATOM 182 H SLV 61 9.940 3.403 5.162 1.00 0.00 +ATOM 183 H1 SLV 61 10.525 2.196 4.476 1.00 0.00 +ATOM 184 O SLV 62 0.051 16.664 9.711 1.00 0.00 +ATOM 185 H SLV 62 20.961 16.149 9.011 1.00 0.00 +ATOM 186 H1 SLV 62 0.011 17.614 9.498 1.00 0.00 +ATOM 187 O SLV 63 20.442 5.755 9.858 1.00 0.00 +ATOM 188 H SLV 63 20.354 5.035 9.193 1.00 0.00 +ATOM 189 H1 SLV 63 21.023 5.447 10.576 1.00 0.00 +ATOM 190 O SLV 64 6.977 11.815 10.676 1.00 0.00 +ATOM 191 H SLV 64 6.411 11.951 11.450 1.00 0.00 +ATOM 192 H1 SLV 64 7.671 11.176 10.898 1.00 0.00 +ATOM 193 O SLV 65 11.338 8.378 13.173 1.00 0.00 +ATOM 194 H SLV 65 11.666 7.738 12.516 1.00 0.00 +ATOM 195 H1 SLV 65 10.673 8.936 12.709 1.00 0.00 +ATOM 196 O SLV 66 18.947 17.438 0.940 1.00 0.00 +ATOM 197 H SLV 66 19.167 17.949 1.727 1.00 0.00 +ATOM 198 H1 SLV 66 19.802 17.117 0.601 1.00 0.00 +ATOM 199 O SLV 67 13.572 8.325 4.038 1.00 0.00 +ATOM 200 H SLV 67 14.371 8.835 4.410 1.00 0.00 +ATOM 201 H1 SLV 67 13.254 8.873 3.226 1.00 0.00 +ATOM 202 O SLV 68 20.978 1.928 19.229 1.00 0.00 +ATOM 203 H SLV 68 20.158 1.553 18.865 1.00 0.00 +ATOM 204 H1 SLV 68 20.973 1.725 20.175 1.00 0.00 +ATOM 205 O SLV 69 16.444 6.161 18.242 1.00 0.00 +ATOM 206 H SLV 69 15.670 6.224 17.663 1.00 0.00 +ATOM 207 H1 SLV 69 17.047 5.474 17.917 1.00 0.00 +ATOM 208 O SLV 70 8.393 9.656 14.721 1.00 0.00 +ATOM 209 H SLV 70 7.682 10.306 14.594 1.00 0.00 +ATOM 210 H1 SLV 70 8.792 9.521 13.844 1.00 0.00 +ATOM 211 O SLV 71 18.603 19.055 11.013 1.00 0.00 +ATOM 212 H SLV 71 19.286 19.111 11.706 1.00 0.00 +ATOM 213 H1 SLV 71 18.135 19.914 11.058 1.00 0.00 +ATOM 214 O SLV 72 18.918 11.185 1.498 1.00 0.00 +ATOM 215 H SLV 72 19.834 11.392 1.788 1.00 0.00 +ATOM 216 H1 SLV 72 18.339 11.936 1.750 1.00 0.00 +ATOM 217 O SLV 73 21.080 12.323 10.323 1.00 0.00 +ATOM 218 H SLV 73 0.454 13.008 10.369 1.00 0.00 +ATOM 219 H1 SLV 73 0.124 11.496 10.658 1.00 0.00 +ATOM 220 O SLV 74 20.241 7.403 16.631 1.00 0.00 +ATOM 221 H SLV 74 20.091 6.922 15.796 1.00 0.00 +ATOM 222 H1 SLV 74 20.252 8.350 16.368 1.00 0.00 +ATOM 223 O SLV 75 0.757 2.587 15.913 1.00 0.00 +ATOM 224 H SLV 75 1.072 1.766 16.353 1.00 0.00 +ATOM 225 H1 SLV 75 0.126 3.001 16.554 1.00 0.00 +ATOM 226 O SLV 76 2.161 4.536 8.268 1.00 0.00 +ATOM 227 H SLV 76 3.013 4.427 8.722 1.00 0.00 +ATOM 228 H1 SLV 76 2.400 4.654 7.329 1.00 0.00 +ATOM 229 O SLV 77 14.635 9.054 13.961 1.00 0.00 +ATOM 230 H SLV 77 14.348 8.117 14.144 1.00 0.00 +ATOM 231 H1 SLV 77 14.362 9.533 14.781 1.00 0.00 +ATOM 232 O SLV 78 1.173 4.295 12.523 1.00 0.00 +ATOM 233 H SLV 78 1.835 3.813 11.978 1.00 0.00 +ATOM 234 H1 SLV 78 1.183 3.874 13.395 1.00 0.00 +ATOM 235 O SLV 79 16.139 9.074 20.197 1.00 0.00 +ATOM 236 H SLV 79 15.314 8.540 20.085 1.00 0.00 +ATOM 237 H1 SLV 79 16.612 8.659 20.959 1.00 0.00 +ATOM 238 O SLV 80 5.035 20.228 3.872 1.00 0.00 +ATOM 239 H SLV 80 5.545 20.177 3.039 1.00 0.00 +ATOM 240 H1 SLV 80 4.337 20.871 3.676 1.00 0.00 +ATOM 241 O SLV 81 10.822 12.833 2.283 1.00 0.00 +ATOM 242 H SLV 81 11.753 12.574 2.280 1.00 0.00 +ATOM 243 H1 SLV 81 10.708 13.377 1.482 1.00 0.00 +ATOM 244 O SLV 82 3.817 17.705 5.778 1.00 0.00 +ATOM 245 H SLV 82 4.217 16.868 6.059 1.00 0.00 +ATOM 246 H1 SLV 82 4.520 18.182 5.299 1.00 0.00 +ATOM 247 O SLV 83 6.555 9.264 0.709 1.00 0.00 +ATOM 248 H SLV 83 7.296 8.643 0.714 1.00 0.00 +ATOM 249 H1 SLV 83 6.939 10.026 1.189 1.00 0.00 +ATOM 250 O SLV 84 16.243 6.538 11.264 1.00 0.00 +ATOM 251 H SLV 84 16.724 7.255 11.724 1.00 0.00 +ATOM 252 H1 SLV 84 15.577 7.001 10.715 1.00 0.00 +ATOM 253 O SLV 85 12.111 16.993 7.062 1.00 0.00 +ATOM 254 H SLV 85 11.248 17.169 6.645 1.00 0.00 +ATOM 255 H1 SLV 85 12.124 16.057 7.316 1.00 0.00 +ATOM 256 O SLV 86 7.639 2.988 16.468 1.00 0.00 +ATOM 257 H SLV 86 7.607 3.847 16.006 1.00 0.00 +ATOM 258 H1 SLV 86 7.753 3.237 17.405 1.00 0.00 +ATOM 259 O SLV 87 18.640 14.632 19.560 1.00 0.00 +ATOM 260 H SLV 87 18.198 13.919 19.041 1.00 0.00 +ATOM 261 H1 SLV 87 17.945 15.079 20.096 1.00 0.00 +ATOM 262 O SLV 88 17.949 4.824 6.979 1.00 0.00 +ATOM 263 H SLV 88 18.528 4.113 6.650 1.00 0.00 +ATOM 264 H1 SLV 88 18.416 5.635 6.706 1.00 0.00 +ATOM 265 O SLV 89 12.405 7.896 9.742 1.00 0.00 +ATOM 266 H SLV 89 13.012 7.370 9.150 1.00 0.00 +ATOM 267 H1 SLV 89 12.986 8.256 10.434 1.00 0.00 +ATOM 268 O SLV 90 4.573 8.270 7.790 1.00 0.00 +ATOM 269 H SLV 90 4.485 7.936 8.694 1.00 0.00 +ATOM 270 H1 SLV 90 4.548 7.468 7.238 1.00 0.00 +ATOM 271 O SLV 91 9.916 12.135 14.921 1.00 0.00 +ATOM 272 H SLV 91 9.348 11.342 14.851 1.00 0.00 +ATOM 273 H1 SLV 91 9.701 12.683 14.149 1.00 0.00 +ATOM 274 O SLV 92 6.907 1.761 19.613 1.00 0.00 +ATOM 275 H SLV 92 7.485 1.034 19.899 1.00 0.00 +ATOM 276 H1 SLV 92 6.278 2.010 20.323 1.00 0.00 +ATOM 277 O SLV 93 7.825 11.745 1.760 1.00 0.00 +ATOM 278 H SLV 93 8.146 12.653 1.554 1.00 0.00 +ATOM 279 H1 SLV 93 8.520 11.140 1.422 1.00 0.00 +ATOM 280 O SLV 94 1.093 12.738 1.874 1.00 0.00 +ATOM 281 H SLV 94 1.771 12.604 2.480 1.00 0.00 +ATOM 282 H1 SLV 94 0.456 13.111 2.411 1.00 0.00 +ATOM 283 O SLV 95 11.558 11.642 10.789 1.00 0.00 +ATOM 284 H SLV 95 11.111 10.916 10.319 1.00 0.00 +ATOM 285 H1 SLV 95 12.078 12.093 10.067 1.00 0.00 +ATOM 286 O SLV 96 1.935 20.735 17.207 1.00 0.00 +ATOM 287 H SLV 96 0.994 20.494 17.305 1.00 0.00 +ATOM 288 H1 SLV 96 2.003 21.217 16.366 1.00 0.00 +ATOM 289 O SLV 97 4.209 14.767 12.036 1.00 0.00 +ATOM 290 H SLV 97 4.170 15.383 12.796 1.00 0.00 +ATOM 291 H1 SLV 97 4.743 15.193 11.343 1.00 0.00 +ATOM 292 O SLV 98 20.859 8.216 2.270 1.00 0.00 +ATOM 293 H SLV 98 0.128 8.893 2.607 1.00 0.00 +ATOM 294 H1 SLV 98 20.596 7.642 3.033 1.00 0.00 +ATOM 295 O SLV 99 21.343 2.180 8.876 1.00 0.00 +ATOM 296 H SLV 99 0.844 1.806 9.151 1.00 0.00 +ATOM 297 H1 SLV 99 0.179 3.086 8.570 1.00 0.00 +ATOM 298 O SLV 100 18.927 9.930 5.628 1.00 0.00 +ATOM 299 H SLV 100 18.425 9.211 5.280 1.00 0.00 +ATOM 300 H1 SLV 100 19.098 10.421 4.814 1.00 0.00 +ATOM 301 C URA 101 18.803 17.090 6.601 1.00 0.00 +ATOM 302 O URA 101 19.979 16.741 6.560 1.00 0.00 +ATOM 303 N URA 101 18.594 18.420 6.579 1.00 0.00 +ATOM 304 N1 URA 101 17.724 16.332 7.049 1.00 0.00 +ATOM 305 H URA 101 19.399 19.020 6.634 1.00 0.00 +ATOM 306 H1 URA 101 17.648 18.796 6.622 1.00 0.00 +ATOM 307 H2 URA 101 17.993 15.522 7.586 1.00 0.00 +ATOM 308 H3 URA 101 16.854 16.756 7.305 1.00 0.00 +ATOM 309 C URA 102 19.991 14.521 3.931 1.00 0.00 +ATOM 310 O URA 102 19.369 14.015 3.024 1.00 0.00 +ATOM 311 N URA 102 21.048 15.398 3.577 1.00 0.00 +ATOM 312 N1 URA 102 20.087 13.786 5.120 1.00 0.00 +ATOM 313 H URA 102 21.199 16.256 4.107 1.00 0.00 +ATOM 314 H1 URA 102 21.272 15.472 2.598 1.00 0.00 +ATOM 315 H2 URA 102 19.302 13.178 5.396 1.00 0.00 +ATOM 316 H3 URA 102 20.810 13.949 5.792 1.00 0.00 +ATOM 317 C URA 103 16.199 8.647 7.169 1.00 0.00 +ATOM 318 O URA 103 16.029 7.803 6.352 1.00 0.00 +ATOM 319 N URA 103 16.172 10.013 6.838 1.00 0.00 +ATOM 320 N1 URA 103 16.861 8.242 8.379 1.00 0.00 +ATOM 321 H URA 103 16.421 10.281 5.902 1.00 0.00 +ATOM 322 H1 URA 103 15.848 10.732 7.477 1.00 0.00 +ATOM 323 H2 URA 103 16.849 7.268 8.669 1.00 0.00 +ATOM 324 H3 URA 103 17.214 8.959 8.992 1.00 0.00 +ATOM 325 C URA 104 13.510 5.280 7.632 1.00 0.00 +ATOM 326 O URA 104 12.748 4.300 7.780 1.00 0.00 +ATOM 327 N URA 104 14.758 5.194 8.247 1.00 0.00 +ATOM 328 N1 URA 104 13.399 6.195 6.587 1.00 0.00 +ATOM 329 H URA 104 14.978 4.485 8.874 1.00 0.00 +ATOM 330 H1 URA 104 15.468 5.913 8.195 1.00 0.00 +ATOM 331 H2 URA 104 12.783 6.022 5.814 1.00 0.00 +ATOM 332 H3 URA 104 14.007 6.963 6.390 1.00 0.00 +ATOM 333 C URA 105 8.539 11.829 8.050 1.00 0.00 +ATOM 334 O URA 105 9.690 11.584 7.683 1.00 0.00 +ATOM 335 N URA 105 7.644 10.730 8.048 1.00 0.00 +ATOM 336 N1 URA 105 8.018 13.046 7.698 1.00 0.00 +ATOM 337 H URA 105 8.019 9.936 7.588 1.00 0.00 +ATOM 338 H1 URA 105 6.728 10.720 8.488 1.00 0.00 +ATOM 339 H2 URA 105 8.740 13.770 7.614 1.00 0.00 +ATOM 340 H3 URA 105 7.055 13.271 7.728 1.00 0.00 +ATOM 341 C URA 106 14.604 3.300 4.338 1.00 0.00 +ATOM 342 O URA 106 14.266 2.835 3.244 1.00 0.00 +ATOM 343 N URA 106 14.011 2.810 5.514 1.00 0.00 +ATOM 344 N1 URA 106 15.586 4.242 4.450 1.00 0.00 +ATOM 345 H URA 106 13.414 2.010 5.405 1.00 0.00 +ATOM 346 H1 URA 106 13.931 3.440 6.318 1.00 0.00 +ATOM 347 H2 URA 106 15.846 4.861 3.699 1.00 0.00 +ATOM 348 H3 URA 106 15.770 4.556 5.384 1.00 0.00 +ATOM 349 C URA 107 13.460 5.706 16.713 1.00 0.00 +ATOM 350 O URA 107 13.957 6.761 16.323 1.00 0.00 +ATOM 351 N URA 107 13.371 5.528 18.083 1.00 0.00 +ATOM 352 N1 URA 107 12.524 4.971 15.963 1.00 0.00 +ATOM 353 H URA 107 13.720 6.270 18.669 1.00 0.00 +ATOM 354 H1 URA 107 12.697 4.855 18.439 1.00 0.00 +ATOM 355 H2 URA 107 12.712 4.831 14.975 1.00 0.00 +ATOM 356 H3 URA 107 11.745 4.491 16.379 1.00 0.00 +ATOM 357 C URA 108 1.636 11.786 7.068 1.00 0.00 +ATOM 358 O URA 108 1.267 12.894 7.235 1.00 0.00 +ATOM 359 N URA 108 2.950 11.606 6.897 1.00 0.00 +ATOM 360 N1 URA 108 0.868 10.988 6.266 1.00 0.00 +ATOM 361 H URA 108 3.526 12.424 6.960 1.00 0.00 +ATOM 362 H1 URA 108 3.256 10.669 6.619 1.00 0.00 +ATOM 363 H2 URA 108 21.255 11.304 6.225 1.00 0.00 +ATOM 364 H3 URA 108 1.208 10.296 5.619 1.00 0.00 +ATOM 365 C URA 109 3.646 3.605 18.046 1.00 0.00 +ATOM 366 O URA 109 4.055 3.565 19.188 1.00 0.00 +ATOM 367 N URA 109 4.092 2.902 16.930 1.00 0.00 +ATOM 368 N1 URA 109 2.670 4.587 17.736 1.00 0.00 +ATOM 369 H URA 109 4.669 2.070 17.058 1.00 0.00 +ATOM 370 H1 URA 109 3.661 3.011 16.037 1.00 0.00 +ATOM 371 H2 URA 109 2.442 5.260 18.453 1.00 0.00 +ATOM 372 H3 URA 109 2.394 4.728 16.793 1.00 0.00 +ATOM 373 N AMK 110 10.307 17.561 3.835 1.00 0.00 +ATOM 374 H AMK 110 10.486 18.551 3.777 1.00 0.00 +ATOM 375 H1 AMK 110 11.230 17.145 3.856 1.00 0.00 +ATOM 376 H2 AMK 110 9.878 17.320 2.954 1.00 0.00 +ATOM 377 N AMK 111 9.254 17.793 15.468 1.00 0.00 +ATOM 378 H AMK 111 8.368 18.259 15.628 1.00 0.00 +ATOM 379 H1 AMK 111 9.971 18.461 15.723 1.00 0.00 +ATOM 380 H2 AMK 111 9.321 17.695 14.446 1.00 0.00 +ATOM 381 N AMK 112 1.129 9.871 20.731 1.00 0.00 +ATOM 382 H AMK 112 1.463 9.267 0.116 1.00 0.00 +ATOM 383 H1 AMK 112 0.143 9.982 20.912 1.00 0.00 +ATOM 384 H2 AMK 112 1.163 9.317 19.881 1.00 0.00 +ATOM 385 N AMK 113 5.899 14.845 3.982 1.00 0.00 +ATOM 386 H AMK 113 4.939 14.561 4.074 1.00 0.00 +ATOM 387 H1 AMK 113 6.009 15.006 2.973 1.00 0.00 +ATOM 388 H2 AMK 113 6.556 14.078 4.207 1.00 0.00 +ATOM 389 N AMK 114 11.528 13.896 5.826 1.00 0.00 +ATOM 390 H AMK 114 10.673 14.268 6.254 1.00 0.00 +ATOM 391 H1 AMK 114 11.326 12.983 5.421 1.00 0.00 +ATOM 392 H2 AMK 114 12.144 13.680 6.607 1.00 0.00 +ATOM 393 N AMK 115 0.990 4.087 3.060 1.00 0.00 +ATOM 394 H AMK 115 1.749 4.679 2.738 1.00 0.00 +ATOM 395 H1 AMK 115 1.364 3.136 3.109 1.00 0.00 +ATOM 396 H2 AMK 115 0.257 4.063 2.346 1.00 0.00 +ATOM 397 N AMK 116 19.403 11.430 16.310 1.00 0.00 +ATOM 398 H AMK 116 18.523 11.926 16.230 1.00 0.00 +ATOM 399 H1 AMK 116 20.074 12.081 16.696 1.00 0.00 +ATOM 400 H2 AMK 116 19.788 11.292 15.382 1.00 0.00 +ATOM 401 N AMK 117 9.311 3.799 12.342 1.00 0.00 +ATOM 402 H AMK 117 9.000 4.000 13.291 1.00 0.00 +ATOM 403 H1 AMK 117 9.103 2.814 12.180 1.00 0.00 +ATOM 404 H2 AMK 117 10.308 4.015 12.196 1.00 0.00 +ATOM 405 N AMK 118 1.659 17.860 20.688 1.00 0.00 +ATOM 406 H AMK 118 2.473 17.278 20.498 1.00 0.00 +ATOM 407 H1 AMK 118 1.669 18.135 0.309 1.00 0.00 +ATOM 408 H2 AMK 118 0.863 17.225 20.564 1.00 0.00 +ATOM 409 N AMK 119 20.590 6.732 13.138 1.00 0.00 +ATOM 410 H AMK 119 21.040 6.568 12.239 1.00 0.00 +ATOM 411 H1 AMK 119 20.980 6.042 13.777 1.00 0.00 +ATOM 412 H2 AMK 119 19.618 6.447 13.008 1.00 0.00 +ATOM 413 N AMK 120 15.647 21.341 1.848 1.00 0.00 +ATOM 414 H AMK 120 15.968 20.931 0.986 1.00 0.00 +ATOM 415 H1 AMK 120 16.419 0.499 2.218 1.00 0.00 +ATOM 416 H2 AMK 120 15.444 20.541 2.460 1.00 0.00 +ATOM 417 N AMK 121 13.824 17.551 21.140 1.00 0.00 +ATOM 418 H AMK 121 13.512 17.272 20.198 1.00 0.00 +ATOM 419 H1 AMK 121 13.002 18.076 0.066 1.00 0.00 +ATOM 420 H2 AMK 121 14.512 18.276 20.945 1.00 0.00 +ATOM 421 N AMK 122 3.297 10.643 2.164 1.00 0.00 +ATOM 422 H AMK 122 3.267 11.642 1.876 1.00 0.00 +ATOM 423 H1 AMK 122 4.226 10.465 2.582 1.00 0.00 +ATOM 424 H2 AMK 122 3.247 10.043 1.315 1.00 0.00 +ATOM 425 N AMK 123 2.732 6.853 3.575 1.00 0.00 +ATOM 426 H AMK 123 3.696 7.186 3.636 1.00 0.00 +ATOM 427 H1 AMK 123 2.495 6.555 4.514 1.00 0.00 +ATOM 428 H2 AMK 123 2.807 5.986 3.051 1.00 0.00 +ATOM 429 N AMK 124 18.712 6.825 4.472 1.00 0.00 +ATOM 430 H AMK 124 17.935 6.798 5.141 1.00 0.00 +ATOM 431 H1 AMK 124 19.337 7.509 4.904 1.00 0.00 +ATOM 432 H2 AMK 124 18.315 7.247 3.642 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 4.25000 step= 8500 +REMARK THIS IS A SIMULATION BOX +CRYST1 21.353 21.353 21.353 90.00 90.00 90.00 P 1 1 +MODEL 18 +ATOM 1 O SLV 1 3.965 11.979 19.988 1.00 0.00 +ATOM 2 H SLV 1 4.738 11.388 19.971 1.00 0.00 +ATOM 3 H1 SLV 1 3.350 11.573 20.601 1.00 0.00 +ATOM 4 O SLV 2 1.754 19.964 4.552 1.00 0.00 +ATOM 5 H SLV 2 1.004 19.930 3.945 1.00 0.00 +ATOM 6 H1 SLV 2 2.466 20.373 4.031 1.00 0.00 +ATOM 7 O SLV 3 15.348 14.400 7.385 1.00 0.00 +ATOM 8 H SLV 3 15.748 13.829 6.720 1.00 0.00 +ATOM 9 H1 SLV 3 15.950 15.196 7.375 1.00 0.00 +ATOM 10 O SLV 4 10.432 10.110 20.778 1.00 0.00 +ATOM 11 H SLV 4 9.663 9.504 20.734 1.00 0.00 +ATOM 12 H1 SLV 4 10.823 10.002 0.315 1.00 0.00 +ATOM 13 O SLV 5 9.593 5.183 2.460 1.00 0.00 +ATOM 14 H SLV 5 9.344 5.436 1.565 1.00 0.00 +ATOM 15 H1 SLV 5 8.821 4.978 2.999 1.00 0.00 +ATOM 16 O SLV 6 17.350 1.315 6.348 1.00 0.00 +ATOM 17 H SLV 6 17.115 0.408 6.652 1.00 0.00 +ATOM 18 H1 SLV 6 18.017 1.604 7.000 1.00 0.00 +ATOM 19 O SLV 7 6.345 18.184 14.252 1.00 0.00 +ATOM 20 H SLV 7 5.821 17.924 15.028 1.00 0.00 +ATOM 21 H1 SLV 7 7.167 17.669 14.202 1.00 0.00 +ATOM 22 O SLV 8 5.425 15.009 9.466 1.00 0.00 +ATOM 23 H SLV 8 5.375 15.891 9.886 1.00 0.00 +ATOM 24 H1 SLV 8 4.681 14.994 8.833 1.00 0.00 +ATOM 25 O SLV 9 2.084 8.530 15.156 1.00 0.00 +ATOM 26 H SLV 9 2.401 9.364 15.557 1.00 0.00 +ATOM 27 H1 SLV 9 1.740 8.784 14.266 1.00 0.00 +ATOM 28 O SLV 10 16.189 10.513 12.178 1.00 0.00 +ATOM 29 H SLV 10 15.582 9.762 12.270 1.00 0.00 +ATOM 30 H1 SLV 10 15.894 11.166 12.835 1.00 0.00 +ATOM 31 O SLV 11 15.961 18.216 6.005 1.00 0.00 +ATOM 32 H SLV 11 15.095 18.082 6.450 1.00 0.00 +ATOM 33 H1 SLV 11 15.832 17.978 5.059 1.00 0.00 +ATOM 34 O SLV 12 15.031 12.234 17.639 1.00 0.00 +ATOM 35 H SLV 12 14.911 12.735 18.527 1.00 0.00 +ATOM 36 H1 SLV 12 15.370 11.336 17.843 1.00 0.00 +ATOM 37 O SLV 13 12.488 10.803 14.449 1.00 0.00 +ATOM 38 H SLV 13 12.939 11.682 14.439 1.00 0.00 +ATOM 39 H1 SLV 13 12.533 10.428 15.354 1.00 0.00 +ATOM 40 O SLV 14 4.612 3.552 2.137 1.00 0.00 +ATOM 41 H SLV 14 3.753 3.149 2.409 1.00 0.00 +ATOM 42 H1 SLV 14 4.614 4.433 2.548 1.00 0.00 +ATOM 43 O SLV 15 16.177 13.354 4.847 1.00 0.00 +ATOM 44 H SLV 15 15.680 13.388 4.001 1.00 0.00 +ATOM 45 H1 SLV 15 16.958 13.963 4.762 1.00 0.00 +ATOM 46 O SLV 16 14.011 12.990 9.788 1.00 0.00 +ATOM 47 H SLV 16 13.513 12.710 8.997 1.00 0.00 +ATOM 48 H1 SLV 16 14.464 13.824 9.549 1.00 0.00 +ATOM 49 O SLV 17 2.867 2.745 20.503 1.00 0.00 +ATOM 50 H SLV 17 2.354 3.193 21.167 1.00 0.00 +ATOM 51 H1 SLV 17 3.708 3.221 20.458 1.00 0.00 +ATOM 52 O SLV 18 12.514 8.910 18.895 1.00 0.00 +ATOM 53 H SLV 18 12.216 9.238 19.760 1.00 0.00 +ATOM 54 H1 SLV 18 12.987 8.080 19.068 1.00 0.00 +ATOM 55 O SLV 19 7.054 11.474 19.412 1.00 0.00 +ATOM 56 H SLV 19 6.408 11.743 18.738 1.00 0.00 +ATOM 57 H1 SLV 19 7.679 12.185 19.634 1.00 0.00 +ATOM 58 O SLV 20 18.247 14.838 14.732 1.00 0.00 +ATOM 59 H SLV 20 17.506 14.582 15.315 1.00 0.00 +ATOM 60 H1 SLV 20 18.401 14.075 14.164 1.00 0.00 +ATOM 61 O SLV 21 8.447 8.980 10.929 1.00 0.00 +ATOM 62 H SLV 21 7.886 8.313 10.526 1.00 0.00 +ATOM 63 H1 SLV 21 8.274 9.836 10.484 1.00 0.00 +ATOM 64 O SLV 22 19.783 14.727 21.196 1.00 0.00 +ATOM 65 H SLV 22 19.617 15.636 20.887 1.00 0.00 +ATOM 66 H1 SLV 22 19.106 14.168 20.786 1.00 0.00 +ATOM 67 O SLV 23 12.769 12.921 12.659 1.00 0.00 +ATOM 68 H SLV 23 11.917 12.524 12.675 1.00 0.00 +ATOM 69 H1 SLV 23 13.179 12.983 11.806 1.00 0.00 +ATOM 70 O SLV 24 6.522 12.089 4.967 1.00 0.00 +ATOM 71 H SLV 24 6.857 11.482 5.635 1.00 0.00 +ATOM 72 H1 SLV 24 6.988 11.738 4.210 1.00 0.00 +ATOM 73 O SLV 25 12.424 7.235 0.653 1.00 0.00 +ATOM 74 H SLV 25 11.974 7.837 1.275 1.00 0.00 +ATOM 75 H1 SLV 25 12.323 6.294 0.885 1.00 0.00 +ATOM 76 O SLV 26 9.145 7.459 17.699 1.00 0.00 +ATOM 77 H SLV 26 9.093 6.492 17.580 1.00 0.00 +ATOM 78 H1 SLV 26 10.063 7.625 17.360 1.00 0.00 +ATOM 79 O SLV 27 4.083 20.835 20.959 1.00 0.00 +ATOM 80 H SLV 27 4.555 20.519 0.390 1.00 0.00 +ATOM 81 H1 SLV 27 4.581 0.268 20.661 1.00 0.00 +ATOM 82 O SLV 28 12.186 17.645 16.984 1.00 0.00 +ATOM 83 H SLV 28 12.495 16.711 17.032 1.00 0.00 +ATOM 84 H1 SLV 28 11.667 17.693 16.140 1.00 0.00 +ATOM 85 O SLV 29 0.551 0.258 21.091 1.00 0.00 +ATOM 86 H SLV 29 1.359 21.100 21.296 1.00 0.00 +ATOM 87 H1 SLV 29 21.236 21.026 20.664 1.00 0.00 +ATOM 88 O SLV 30 16.889 4.257 12.293 1.00 0.00 +ATOM 89 H SLV 30 16.021 3.987 11.931 1.00 0.00 +ATOM 90 H1 SLV 30 17.028 5.229 12.324 1.00 0.00 +ATOM 91 O SLV 31 11.273 14.538 10.529 1.00 0.00 +ATOM 92 H SLV 31 10.734 14.245 9.771 1.00 0.00 +ATOM 93 H1 SLV 31 12.014 13.910 10.571 1.00 0.00 +ATOM 94 O SLV 32 19.321 10.829 12.866 1.00 0.00 +ATOM 95 H SLV 32 19.189 11.732 13.237 1.00 0.00 +ATOM 96 H1 SLV 32 18.813 10.220 13.454 1.00 0.00 +ATOM 97 O SLV 33 3.723 8.661 19.224 1.00 0.00 +ATOM 98 H SLV 33 3.712 8.402 18.294 1.00 0.00 +ATOM 99 H1 SLV 33 4.158 9.544 19.283 1.00 0.00 +ATOM 100 O SLV 34 3.007 15.254 4.685 1.00 0.00 +ATOM 101 H SLV 34 3.323 15.352 5.591 1.00 0.00 +ATOM 102 H1 SLV 34 2.243 14.655 4.719 1.00 0.00 +ATOM 103 O SLV 35 11.957 10.205 7.916 1.00 0.00 +ATOM 104 H SLV 35 11.715 9.415 7.395 1.00 0.00 +ATOM 105 H1 SLV 35 11.139 10.363 8.400 1.00 0.00 +ATOM 106 O SLV 36 19.611 3.942 5.200 1.00 0.00 +ATOM 107 H SLV 36 18.886 4.008 4.525 1.00 0.00 +ATOM 108 H1 SLV 36 19.892 4.842 5.437 1.00 0.00 +ATOM 109 O SLV 37 3.162 6.217 21.078 1.00 0.00 +ATOM 110 H SLV 37 2.953 6.554 20.179 1.00 0.00 +ATOM 111 H1 SLV 37 4.093 6.457 21.267 1.00 0.00 +ATOM 112 O SLV 38 10.008 17.802 0.845 1.00 0.00 +ATOM 113 H SLV 38 9.416 18.167 1.534 1.00 0.00 +ATOM 114 H1 SLV 38 9.734 16.901 0.592 1.00 0.00 +ATOM 115 O SLV 39 9.946 13.991 20.260 1.00 0.00 +ATOM 116 H SLV 39 10.506 14.589 19.730 1.00 0.00 +ATOM 117 H1 SLV 39 10.498 13.507 20.900 1.00 0.00 +ATOM 118 O SLV 40 2.960 12.972 16.712 1.00 0.00 +ATOM 119 H SLV 40 2.817 12.047 16.915 1.00 0.00 +ATOM 120 H1 SLV 40 3.280 13.427 17.506 1.00 0.00 +ATOM 121 O SLV 41 12.647 18.270 11.308 1.00 0.00 +ATOM 122 H SLV 41 13.348 18.194 11.996 1.00 0.00 +ATOM 123 H1 SLV 41 12.863 17.766 10.492 1.00 0.00 +ATOM 124 O SLV 42 12.767 14.096 17.902 1.00 0.00 +ATOM 125 H SLV 42 13.633 13.879 17.493 1.00 0.00 +ATOM 126 H1 SLV 42 12.367 13.250 18.119 1.00 0.00 +ATOM 127 O SLV 43 9.836 1.340 8.141 1.00 0.00 +ATOM 128 H SLV 43 9.209 2.054 8.002 1.00 0.00 +ATOM 129 H1 SLV 43 10.469 1.450 7.426 1.00 0.00 +ATOM 130 O SLV 44 15.654 12.173 14.424 1.00 0.00 +ATOM 131 H SLV 44 15.325 12.522 13.579 1.00 0.00 +ATOM 132 H1 SLV 44 14.943 12.339 15.078 1.00 0.00 +ATOM 133 O SLV 45 3.696 20.605 7.636 1.00 0.00 +ATOM 134 H SLV 45 3.589 21.291 8.333 1.00 0.00 +ATOM 135 H1 SLV 45 4.602 20.649 7.279 1.00 0.00 +ATOM 136 O SLV 46 19.036 12.838 10.814 1.00 0.00 +ATOM 137 H SLV 46 19.716 12.593 10.176 1.00 0.00 +ATOM 138 H1 SLV 46 18.691 11.999 11.198 1.00 0.00 +ATOM 139 O SLV 47 4.892 0.186 17.191 1.00 0.00 +ATOM 140 H SLV 47 5.836 0.092 17.392 1.00 0.00 +ATOM 141 H1 SLV 47 4.424 0.010 17.985 1.00 0.00 +ATOM 142 O SLV 48 16.932 3.424 0.771 1.00 0.00 +ATOM 143 H SLV 48 16.622 3.892 21.345 1.00 0.00 +ATOM 144 H1 SLV 48 16.299 3.632 1.483 1.00 0.00 +ATOM 145 O SLV 49 11.982 15.869 14.550 1.00 0.00 +ATOM 146 H SLV 49 12.129 14.922 14.391 1.00 0.00 +ATOM 147 H1 SLV 49 11.716 16.240 13.706 1.00 0.00 +ATOM 148 O SLV 50 11.676 1.298 11.249 1.00 0.00 +ATOM 149 H SLV 50 11.990 2.028 10.687 1.00 0.00 +ATOM 150 H1 SLV 50 12.296 0.562 11.140 1.00 0.00 +ATOM 151 O SLV 51 20.563 21.334 6.480 1.00 0.00 +ATOM 152 H SLV 51 20.195 0.130 5.597 1.00 0.00 +ATOM 153 H1 SLV 51 0.130 21.004 6.377 1.00 0.00 +ATOM 154 O SLV 52 17.810 16.145 10.286 1.00 0.00 +ATOM 155 H SLV 52 18.702 16.501 10.393 1.00 0.00 +ATOM 156 H1 SLV 52 17.742 15.504 11.019 1.00 0.00 +ATOM 157 O SLV 53 8.778 20.824 19.766 1.00 0.00 +ATOM 158 H SLV 53 8.375 20.678 18.897 1.00 0.00 +ATOM 159 H1 SLV 53 8.953 0.434 19.827 1.00 0.00 +ATOM 160 O SLV 54 8.632 3.921 20.237 1.00 0.00 +ATOM 161 H SLV 54 8.349 2.994 20.288 1.00 0.00 +ATOM 162 H1 SLV 54 9.606 3.911 20.170 1.00 0.00 +ATOM 163 O SLV 55 18.417 2.045 16.596 1.00 0.00 +ATOM 164 H SLV 55 18.060 2.230 15.719 1.00 0.00 +ATOM 165 H1 SLV 55 18.809 2.861 16.921 1.00 0.00 +ATOM 166 O SLV 56 10.344 5.077 6.978 1.00 0.00 +ATOM 167 H SLV 56 11.005 4.411 7.239 1.00 0.00 +ATOM 168 H1 SLV 56 9.486 4.844 7.385 1.00 0.00 +ATOM 169 O SLV 57 18.451 0.829 13.395 1.00 0.00 +ATOM 170 H SLV 57 17.585 1.060 13.011 1.00 0.00 +ATOM 171 H1 SLV 57 18.325 0.255 14.181 1.00 0.00 +ATOM 172 O SLV 58 3.329 15.051 20.608 1.00 0.00 +ATOM 173 H SLV 58 4.183 15.241 21.047 1.00 0.00 +ATOM 174 H1 SLV 58 2.909 15.919 20.449 1.00 0.00 +ATOM 175 O SLV 59 15.368 16.023 3.121 1.00 0.00 +ATOM 176 H SLV 59 16.328 15.869 3.034 1.00 0.00 +ATOM 177 H1 SLV 59 15.268 16.998 3.145 1.00 0.00 +ATOM 178 O SLV 60 6.609 14.787 16.424 1.00 0.00 +ATOM 179 H SLV 60 6.725 13.922 16.891 1.00 0.00 +ATOM 180 H1 SLV 60 5.647 14.896 16.290 1.00 0.00 +ATOM 181 O SLV 61 9.781 2.957 4.137 1.00 0.00 +ATOM 182 H SLV 61 9.268 3.339 3.402 1.00 0.00 +ATOM 183 H1 SLV 61 10.610 3.479 4.138 1.00 0.00 +ATOM 184 O SLV 62 1.069 15.418 9.979 1.00 0.00 +ATOM 185 H SLV 62 1.653 15.335 9.193 1.00 0.00 +ATOM 186 H1 SLV 62 0.671 16.317 9.941 1.00 0.00 +ATOM 187 O SLV 63 19.824 6.474 9.014 1.00 0.00 +ATOM 188 H SLV 63 19.573 6.904 9.857 1.00 0.00 +ATOM 189 H1 SLV 63 20.480 5.802 9.251 1.00 0.00 +ATOM 190 O SLV 64 6.032 11.310 12.316 1.00 0.00 +ATOM 191 H SLV 64 6.426 12.096 11.878 1.00 0.00 +ATOM 192 H1 SLV 64 5.617 10.781 11.602 1.00 0.00 +ATOM 193 O SLV 65 12.671 8.281 13.195 1.00 0.00 +ATOM 194 H SLV 65 11.724 8.371 13.348 1.00 0.00 +ATOM 195 H1 SLV 65 13.035 9.181 13.251 1.00 0.00 +ATOM 196 O SLV 66 18.036 18.023 1.745 1.00 0.00 +ATOM 197 H SLV 66 17.501 18.468 1.085 1.00 0.00 +ATOM 198 H1 SLV 66 18.330 18.708 2.370 1.00 0.00 +ATOM 199 O SLV 67 14.059 8.947 4.453 1.00 0.00 +ATOM 200 H SLV 67 13.440 9.699 4.161 1.00 0.00 +ATOM 201 H1 SLV 67 14.746 9.092 3.749 1.00 0.00 +ATOM 202 O SLV 68 0.434 2.932 18.799 1.00 0.00 +ATOM 203 H SLV 68 0.300 2.925 19.774 1.00 0.00 +ATOM 204 H1 SLV 68 1.395 2.747 18.718 1.00 0.00 +ATOM 205 O SLV 69 16.850 6.050 19.029 1.00 0.00 +ATOM 206 H SLV 69 17.564 5.706 18.481 1.00 0.00 +ATOM 207 H1 SLV 69 16.040 5.817 18.549 1.00 0.00 +ATOM 208 O SLV 70 5.080 9.960 15.582 1.00 0.00 +ATOM 209 H SLV 70 5.909 10.437 15.355 1.00 0.00 +ATOM 210 H1 SLV 70 5.331 9.124 16.046 1.00 0.00 +ATOM 211 O SLV 71 17.981 19.565 11.544 1.00 0.00 +ATOM 212 H SLV 71 18.396 20.435 11.715 1.00 0.00 +ATOM 213 H1 SLV 71 17.853 19.463 10.582 1.00 0.00 +ATOM 214 O SLV 72 19.232 11.359 1.500 1.00 0.00 +ATOM 215 H SLV 72 19.310 11.592 2.432 1.00 0.00 +ATOM 216 H1 SLV 72 19.389 12.167 1.015 1.00 0.00 +ATOM 217 O SLV 73 0.779 10.815 9.792 1.00 0.00 +ATOM 218 H SLV 73 1.320 10.947 10.610 1.00 0.00 +ATOM 219 H1 SLV 73 0.707 11.667 9.326 1.00 0.00 +ATOM 220 O SLV 74 21.190 8.627 18.152 1.00 0.00 +ATOM 221 H SLV 74 0.558 8.137 18.614 1.00 0.00 +ATOM 222 H1 SLV 74 21.182 8.381 17.200 1.00 0.00 +ATOM 223 O SLV 75 0.317 2.573 15.804 1.00 0.00 +ATOM 224 H SLV 75 0.586 3.356 15.294 1.00 0.00 +ATOM 225 H1 SLV 75 20.797 2.329 15.447 1.00 0.00 +ATOM 226 O SLV 76 2.907 3.319 9.448 1.00 0.00 +ATOM 227 H SLV 76 3.188 3.067 10.337 1.00 0.00 +ATOM 228 H1 SLV 76 1.946 3.427 9.531 1.00 0.00 +ATOM 229 O SLV 77 15.412 8.983 14.838 1.00 0.00 +ATOM 230 H SLV 77 14.879 8.279 15.231 1.00 0.00 +ATOM 231 H1 SLV 77 14.896 9.780 14.924 1.00 0.00 +ATOM 232 O SLV 78 1.994 3.880 13.364 1.00 0.00 +ATOM 233 H SLV 78 2.868 3.438 13.451 1.00 0.00 +ATOM 234 H1 SLV 78 1.487 3.400 12.692 1.00 0.00 +ATOM 235 O SLV 79 16.819 9.751 0.548 1.00 0.00 +ATOM 236 H SLV 79 16.109 10.397 0.601 1.00 0.00 +ATOM 237 H1 SLV 79 17.612 10.190 0.209 1.00 0.00 +ATOM 238 O SLV 80 6.885 21.292 3.884 1.00 0.00 +ATOM 239 H SLV 80 7.774 21.243 4.284 1.00 0.00 +ATOM 240 H1 SLV 80 6.973 0.345 3.007 1.00 0.00 +ATOM 241 O SLV 81 11.588 12.075 2.442 1.00 0.00 +ATOM 242 H SLV 81 12.019 11.378 2.925 1.00 0.00 +ATOM 243 H1 SLV 81 11.551 12.863 3.004 1.00 0.00 +ATOM 244 O SLV 82 4.917 16.802 6.316 1.00 0.00 +ATOM 245 H SLV 82 3.968 16.605 6.285 1.00 0.00 +ATOM 246 H1 SLV 82 4.964 17.651 6.793 1.00 0.00 +ATOM 247 O SLV 83 7.130 8.604 0.117 1.00 0.00 +ATOM 248 H SLV 83 6.777 9.241 20.831 1.00 0.00 +ATOM 249 H1 SLV 83 6.875 8.964 0.995 1.00 0.00 +ATOM 250 O SLV 84 14.792 7.511 11.558 1.00 0.00 +ATOM 251 H SLV 84 14.250 7.238 12.324 1.00 0.00 +ATOM 252 H1 SLV 84 14.154 7.616 10.825 1.00 0.00 +ATOM 253 O SLV 85 12.695 16.018 7.577 1.00 0.00 +ATOM 254 H SLV 85 12.684 15.233 6.998 1.00 0.00 +ATOM 255 H1 SLV 85 12.050 15.863 8.294 1.00 0.00 +ATOM 256 O SLV 86 8.223 3.525 17.135 1.00 0.00 +ATOM 257 H SLV 86 7.587 3.795 17.825 1.00 0.00 +ATOM 258 H1 SLV 86 8.803 4.291 16.966 1.00 0.00 +ATOM 259 O SLV 87 19.039 13.255 18.316 1.00 0.00 +ATOM 260 H SLV 87 18.812 14.182 18.075 1.00 0.00 +ATOM 261 H1 SLV 87 18.587 12.717 17.631 1.00 0.00 +ATOM 262 O SLV 88 17.417 4.593 7.557 1.00 0.00 +ATOM 263 H SLV 88 17.999 3.885 7.875 1.00 0.00 +ATOM 264 H1 SLV 88 17.983 5.380 7.412 1.00 0.00 +ATOM 265 O SLV 89 11.799 7.709 9.750 1.00 0.00 +ATOM 266 H SLV 89 11.380 6.848 9.462 1.00 0.00 +ATOM 267 H1 SLV 89 12.764 7.671 9.563 1.00 0.00 +ATOM 268 O SLV 90 4.369 8.247 8.682 1.00 0.00 +ATOM 269 H SLV 90 3.401 8.255 8.773 1.00 0.00 +ATOM 270 H1 SLV 90 4.562 7.700 7.894 1.00 0.00 +ATOM 271 O SLV 91 8.675 12.171 14.592 1.00 0.00 +ATOM 272 H SLV 91 8.182 12.667 13.904 1.00 0.00 +ATOM 273 H1 SLV 91 8.077 12.141 15.364 1.00 0.00 +ATOM 274 O SLV 92 6.493 1.541 19.232 1.00 0.00 +ATOM 275 H SLV 92 5.711 2.113 19.225 1.00 0.00 +ATOM 276 H1 SLV 92 7.263 2.107 19.085 1.00 0.00 +ATOM 277 O SLV 93 8.119 11.734 1.272 1.00 0.00 +ATOM 278 H SLV 93 8.390 12.282 0.500 1.00 0.00 +ATOM 279 H1 SLV 93 8.877 11.682 1.892 1.00 0.00 +ATOM 280 O SLV 94 0.261 12.806 2.118 1.00 0.00 +ATOM 281 H SLV 94 20.766 13.123 2.099 1.00 0.00 +ATOM 282 H1 SLV 94 0.551 13.113 1.332 1.00 0.00 +ATOM 283 O SLV 95 10.974 10.387 11.084 1.00 0.00 +ATOM 284 H SLV 95 11.617 9.741 11.419 1.00 0.00 +ATOM 285 H1 SLV 95 10.098 9.935 10.999 1.00 0.00 +ATOM 286 O SLV 96 0.997 20.538 18.398 1.00 0.00 +ATOM 287 H SLV 96 0.243 20.928 17.907 1.00 0.00 +ATOM 288 H1 SLV 96 1.637 21.259 18.571 1.00 0.00 +ATOM 289 O SLV 97 6.169 16.271 12.265 1.00 0.00 +ATOM 290 H SLV 97 5.499 16.700 12.831 1.00 0.00 +ATOM 291 H1 SLV 97 7.020 16.627 12.592 1.00 0.00 +ATOM 292 O SLV 98 20.197 8.244 1.209 1.00 0.00 +ATOM 293 H SLV 98 19.460 7.682 1.523 1.00 0.00 +ATOM 294 H1 SLV 98 19.784 8.790 0.497 1.00 0.00 +ATOM 295 O SLV 99 20.213 2.908 7.894 1.00 0.00 +ATOM 296 H SLV 99 19.553 3.123 7.212 1.00 0.00 +ATOM 297 H1 SLV 99 21.068 2.784 7.450 1.00 0.00 +ATOM 298 O SLV 100 18.802 11.607 4.517 1.00 0.00 +ATOM 299 H SLV 100 17.954 11.251 4.203 1.00 0.00 +ATOM 300 H1 SLV 100 19.413 10.876 4.477 1.00 0.00 +ATOM 301 C URA 101 19.408 17.100 7.759 1.00 0.00 +ATOM 302 O URA 101 20.418 16.551 7.358 1.00 0.00 +ATOM 303 N URA 101 19.407 18.453 7.552 1.00 0.00 +ATOM 304 N1 URA 101 18.143 16.590 7.396 1.00 0.00 +ATOM 305 H URA 101 20.222 19.036 7.752 1.00 0.00 +ATOM 306 H1 URA 101 18.531 18.847 7.291 1.00 0.00 +ATOM 307 H2 URA 101 17.639 15.968 8.007 1.00 0.00 +ATOM 308 H3 URA 101 17.591 17.169 6.757 1.00 0.00 +ATOM 309 C URA 102 19.253 15.170 3.939 1.00 0.00 +ATOM 310 O URA 102 18.385 14.566 3.301 1.00 0.00 +ATOM 311 N URA 102 18.994 16.499 4.251 1.00 0.00 +ATOM 312 N1 URA 102 19.824 14.591 5.056 1.00 0.00 +ATOM 313 H URA 102 18.910 16.672 5.246 1.00 0.00 +ATOM 314 H1 URA 102 18.417 17.010 3.598 1.00 0.00 +ATOM 315 H2 URA 102 19.505 13.690 5.361 1.00 0.00 +ATOM 316 H3 URA 102 20.407 15.191 5.630 1.00 0.00 +ATOM 317 C URA 103 16.482 7.920 8.101 1.00 0.00 +ATOM 318 O URA 103 16.725 7.386 7.001 1.00 0.00 +ATOM 319 N URA 103 15.326 8.624 8.290 1.00 0.00 +ATOM 320 N1 URA 103 17.525 8.152 8.930 1.00 0.00 +ATOM 321 H URA 103 14.559 8.437 7.653 1.00 0.00 +ATOM 322 H1 URA 103 15.430 9.532 8.739 1.00 0.00 +ATOM 323 H2 URA 103 18.404 8.193 8.430 1.00 0.00 +ATOM 324 H3 URA 103 17.438 8.792 9.709 1.00 0.00 +ATOM 325 C URA 104 13.387 4.900 8.082 1.00 0.00 +ATOM 326 O URA 104 12.467 4.519 8.772 1.00 0.00 +ATOM 327 N URA 104 14.619 5.001 8.701 1.00 0.00 +ATOM 328 N1 URA 104 13.114 5.885 7.094 1.00 0.00 +ATOM 329 H URA 104 14.698 4.574 9.638 1.00 0.00 +ATOM 330 H1 URA 104 15.417 5.308 8.154 1.00 0.00 +ATOM 331 H2 URA 104 12.211 5.875 6.583 1.00 0.00 +ATOM 332 H3 URA 104 13.873 6.534 7.003 1.00 0.00 +ATOM 333 C URA 105 8.467 12.296 7.976 1.00 0.00 +ATOM 334 O URA 105 8.849 11.585 7.080 1.00 0.00 +ATOM 335 N URA 105 7.270 12.069 8.645 1.00 0.00 +ATOM 336 N1 URA 105 9.079 13.507 8.182 1.00 0.00 +ATOM 337 H URA 105 6.695 11.226 8.551 1.00 0.00 +ATOM 338 H1 URA 105 6.777 12.934 8.832 1.00 0.00 +ATOM 339 H2 URA 105 9.708 13.868 7.499 1.00 0.00 +ATOM 340 H3 URA 105 8.629 14.096 8.899 1.00 0.00 +ATOM 341 C URA 106 14.703 3.138 3.301 1.00 0.00 +ATOM 342 O URA 106 14.327 2.721 2.244 1.00 0.00 +ATOM 343 N URA 106 13.894 2.861 4.360 1.00 0.00 +ATOM 344 N1 URA 106 16.065 3.182 3.595 1.00 0.00 +ATOM 345 H URA 106 13.015 2.417 4.080 1.00 0.00 +ATOM 346 H1 URA 106 14.192 2.790 5.313 1.00 0.00 +ATOM 347 H2 URA 106 16.739 2.959 2.859 1.00 0.00 +ATOM 348 H3 URA 106 16.312 3.187 4.579 1.00 0.00 +ATOM 349 C URA 107 13.183 5.306 16.580 1.00 0.00 +ATOM 350 O URA 107 13.869 6.323 16.515 1.00 0.00 +ATOM 351 N URA 107 13.825 4.089 16.928 1.00 0.00 +ATOM 352 N1 URA 107 12.255 5.164 15.552 1.00 0.00 +ATOM 353 H URA 107 14.748 4.166 17.353 1.00 0.00 +ATOM 354 H1 URA 107 13.398 3.179 16.864 1.00 0.00 +ATOM 355 H2 URA 107 12.259 5.869 14.827 1.00 0.00 +ATOM 356 H3 URA 107 12.123 4.200 15.270 1.00 0.00 +ATOM 357 C URA 108 1.227 12.052 6.769 1.00 0.00 +ATOM 358 O URA 108 1.140 12.666 7.864 1.00 0.00 +ATOM 359 N URA 108 2.393 11.421 6.374 1.00 0.00 +ATOM 360 N1 URA 108 0.061 11.575 6.176 1.00 0.00 +ATOM 361 H URA 108 3.010 10.979 7.045 1.00 0.00 +ATOM 362 H1 URA 108 2.383 11.010 5.467 1.00 0.00 +ATOM 363 H2 URA 108 20.556 11.717 6.673 1.00 0.00 +ATOM 364 H3 URA 108 0.097 10.864 5.463 1.00 0.00 +ATOM 365 C URA 109 3.632 3.983 17.994 1.00 0.00 +ATOM 366 O URA 109 4.784 4.268 18.336 1.00 0.00 +ATOM 367 N URA 109 3.387 2.885 17.193 1.00 0.00 +ATOM 368 N1 URA 109 2.693 4.963 17.939 1.00 0.00 +ATOM 369 H URA 109 4.083 2.152 17.286 1.00 0.00 +ATOM 370 H1 URA 109 2.455 2.749 16.828 1.00 0.00 +ATOM 371 H2 URA 109 2.974 5.913 18.082 1.00 0.00 +ATOM 372 H3 URA 109 1.792 4.808 17.449 1.00 0.00 +ATOM 373 N AMK 110 10.470 18.212 5.108 1.00 0.00 +ATOM 374 H AMK 110 9.745 17.557 4.776 1.00 0.00 +ATOM 375 H1 AMK 110 10.615 18.923 4.383 1.00 0.00 +ATOM 376 H2 AMK 110 11.386 17.761 5.232 1.00 0.00 +ATOM 377 N AMK 111 9.456 19.021 15.797 1.00 0.00 +ATOM 378 H AMK 111 9.984 18.414 15.188 1.00 0.00 +ATOM 379 H1 AMK 111 8.809 18.466 16.329 1.00 0.00 +ATOM 380 H2 AMK 111 8.939 19.683 15.224 1.00 0.00 +ATOM 381 N AMK 112 1.055 10.368 20.732 1.00 0.00 +ATOM 382 H AMK 112 1.373 9.476 21.095 1.00 0.00 +ATOM 383 H1 AMK 112 0.652 10.891 0.149 1.00 0.00 +ATOM 384 H2 AMK 112 0.308 10.154 20.080 1.00 0.00 +ATOM 385 N AMK 113 5.595 15.088 2.961 1.00 0.00 +ATOM 386 H AMK 113 4.879 15.659 2.605 1.00 0.00 +ATOM 387 H1 AMK 113 5.390 14.127 2.748 1.00 0.00 +ATOM 388 H2 AMK 113 5.579 15.187 3.953 1.00 0.00 +ATOM 389 N AMK 114 13.064 13.517 5.384 1.00 0.00 +ATOM 390 H AMK 114 13.739 13.894 4.721 1.00 0.00 +ATOM 391 H1 AMK 114 13.445 13.850 6.270 1.00 0.00 +ATOM 392 H2 AMK 114 13.275 12.516 5.342 1.00 0.00 +ATOM 393 N AMK 115 0.739 4.385 2.270 1.00 0.00 +ATOM 394 H AMK 115 1.512 4.075 1.700 1.00 0.00 +ATOM 395 H1 AMK 115 21.281 4.012 1.796 1.00 0.00 +ATOM 396 H2 AMK 115 0.696 5.386 2.089 1.00 0.00 +ATOM 397 N AMK 116 19.026 11.171 16.073 1.00 0.00 +ATOM 398 H AMK 116 18.499 10.563 16.668 1.00 0.00 +ATOM 399 H1 AMK 116 19.683 11.730 16.617 1.00 0.00 +ATOM 400 H2 AMK 116 18.323 11.811 15.714 1.00 0.00 +ATOM 401 N AMK 117 8.813 4.735 13.317 1.00 0.00 +ATOM 402 H AMK 117 7.897 4.846 12.867 1.00 0.00 +ATOM 403 H1 AMK 117 9.443 5.407 12.873 1.00 0.00 +ATOM 404 H2 AMK 117 9.134 3.875 12.858 1.00 0.00 +ATOM 405 N AMK 118 0.370 16.431 19.472 1.00 0.00 +ATOM 406 H AMK 118 0.019 15.484 19.653 1.00 0.00 +ATOM 407 H1 AMK 118 0.737 16.722 20.379 1.00 0.00 +ATOM 408 H2 AMK 118 20.919 17.053 19.261 1.00 0.00 +ATOM 409 N AMK 119 21.230 6.365 13.780 1.00 0.00 +ATOM 410 H AMK 119 0.040 6.642 12.807 1.00 0.00 +ATOM 411 H1 AMK 119 0.630 5.748 14.080 1.00 0.00 +ATOM 412 H2 AMK 119 20.383 5.788 13.799 1.00 0.00 +ATOM 413 N AMK 120 15.844 20.180 2.932 1.00 0.00 +ATOM 414 H AMK 120 15.279 21.029 2.886 1.00 0.00 +ATOM 415 H1 AMK 120 16.660 20.332 2.348 1.00 0.00 +ATOM 416 H2 AMK 120 15.284 19.441 2.459 1.00 0.00 +ATOM 417 N AMK 121 13.844 18.084 0.428 1.00 0.00 +ATOM 418 H AMK 121 14.270 17.961 20.866 1.00 0.00 +ATOM 419 H1 AMK 121 13.515 17.206 0.804 1.00 0.00 +ATOM 420 H2 AMK 121 13.076 18.733 0.412 1.00 0.00 +ATOM 421 N AMK 122 4.425 10.273 1.714 1.00 0.00 +ATOM 422 H AMK 122 4.512 11.105 1.139 1.00 0.00 +ATOM 423 H1 AMK 122 4.134 9.521 1.098 1.00 0.00 +ATOM 424 H2 AMK 122 3.655 10.467 2.365 1.00 0.00 +ATOM 425 N AMK 123 4.058 6.977 3.559 1.00 0.00 +ATOM 426 H AMK 123 3.059 6.961 3.335 1.00 0.00 +ATOM 427 H1 AMK 123 4.556 6.560 2.783 1.00 0.00 +ATOM 428 H2 AMK 123 4.230 6.428 4.389 1.00 0.00 +ATOM 429 N AMK 124 17.809 6.547 4.130 1.00 0.00 +ATOM 430 H AMK 124 18.805 6.637 4.201 1.00 0.00 +ATOM 431 H1 AMK 124 17.446 6.120 4.966 1.00 0.00 +ATOM 432 H2 AMK 124 17.662 5.945 3.342 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 4.50000 step= 9000 +REMARK THIS IS A SIMULATION BOX +CRYST1 21.353 21.353 21.353 90.00 90.00 90.00 P 1 1 +MODEL 19 +ATOM 1 O SLV 1 4.221 11.145 19.839 1.00 0.00 +ATOM 2 H SLV 1 4.818 10.509 19.413 1.00 0.00 +ATOM 3 H1 SLV 1 4.606 11.990 19.600 1.00 0.00 +ATOM 4 O SLV 2 2.741 20.228 4.249 1.00 0.00 +ATOM 5 H SLV 2 2.572 19.278 4.216 1.00 0.00 +ATOM 6 H1 SLV 2 1.859 20.639 4.129 1.00 0.00 +ATOM 7 O SLV 3 16.320 14.807 7.296 1.00 0.00 +ATOM 8 H SLV 3 16.022 14.046 7.812 1.00 0.00 +ATOM 9 H1 SLV 3 16.071 14.653 6.338 1.00 0.00 +ATOM 10 O SLV 4 10.102 10.545 21.341 1.00 0.00 +ATOM 11 H SLV 4 10.301 9.696 20.927 1.00 0.00 +ATOM 12 H1 SLV 4 9.356 10.457 0.583 1.00 0.00 +ATOM 13 O SLV 5 9.474 5.466 1.489 1.00 0.00 +ATOM 14 H SLV 5 9.334 4.818 0.763 1.00 0.00 +ATOM 15 H1 SLV 5 10.086 5.068 2.143 1.00 0.00 +ATOM 16 O SLV 6 18.472 1.681 5.582 1.00 0.00 +ATOM 17 H SLV 6 19.367 2.014 5.773 1.00 0.00 +ATOM 18 H1 SLV 6 18.015 2.468 5.255 1.00 0.00 +ATOM 19 O SLV 7 6.996 20.237 14.662 1.00 0.00 +ATOM 20 H SLV 7 7.479 19.963 15.473 1.00 0.00 +ATOM 21 H1 SLV 7 6.049 20.060 14.812 1.00 0.00 +ATOM 22 O SLV 8 4.824 15.026 10.487 1.00 0.00 +ATOM 23 H SLV 8 5.155 15.085 11.390 1.00 0.00 +ATOM 24 H1 SLV 8 4.355 14.185 10.498 1.00 0.00 +ATOM 25 O SLV 9 0.951 7.222 16.267 1.00 0.00 +ATOM 26 H SLV 9 1.465 7.777 16.872 1.00 0.00 +ATOM 27 H1 SLV 9 0.533 7.850 15.648 1.00 0.00 +ATOM 28 O SLV 10 15.802 10.603 11.259 1.00 0.00 +ATOM 29 H SLV 10 15.042 11.047 11.685 1.00 0.00 +ATOM 30 H1 SLV 10 16.564 10.815 11.831 1.00 0.00 +ATOM 31 O SLV 11 15.826 17.385 5.700 1.00 0.00 +ATOM 32 H SLV 11 15.467 17.309 6.604 1.00 0.00 +ATOM 33 H1 SLV 11 15.030 17.555 5.168 1.00 0.00 +ATOM 34 O SLV 12 15.256 11.488 19.282 1.00 0.00 +ATOM 35 H SLV 12 14.995 10.519 19.418 1.00 0.00 +ATOM 36 H1 SLV 12 16.214 11.638 19.251 1.00 0.00 +ATOM 37 O SLV 13 12.534 11.009 15.684 1.00 0.00 +ATOM 38 H SLV 13 12.164 11.249 16.549 1.00 0.00 +ATOM 39 H1 SLV 13 13.045 10.184 15.805 1.00 0.00 +ATOM 40 O SLV 14 5.262 3.418 1.197 1.00 0.00 +ATOM 41 H SLV 14 4.276 3.396 1.256 1.00 0.00 +ATOM 42 H1 SLV 14 5.473 2.635 0.650 1.00 0.00 +ATOM 43 O SLV 15 16.013 12.734 4.319 1.00 0.00 +ATOM 44 H SLV 15 15.651 12.695 3.417 1.00 0.00 +ATOM 45 H1 SLV 15 16.441 13.607 4.451 1.00 0.00 +ATOM 46 O SLV 16 13.694 12.974 9.024 1.00 0.00 +ATOM 47 H SLV 16 12.978 13.085 8.370 1.00 0.00 +ATOM 48 H1 SLV 16 13.222 12.592 9.783 1.00 0.00 +ATOM 49 O SLV 17 2.787 1.743 20.478 1.00 0.00 +ATOM 50 H SLV 17 3.173 0.939 20.867 1.00 0.00 +ATOM 51 H1 SLV 17 3.168 1.880 19.587 1.00 0.00 +ATOM 52 O SLV 18 12.345 9.268 18.780 1.00 0.00 +ATOM 53 H SLV 18 12.610 8.681 19.515 1.00 0.00 +ATOM 54 H1 SLV 18 12.560 10.182 19.035 1.00 0.00 +ATOM 55 O SLV 19 7.430 10.635 19.080 1.00 0.00 +ATOM 56 H SLV 19 7.367 11.108 19.930 1.00 0.00 +ATOM 57 H1 SLV 19 7.394 9.664 19.239 1.00 0.00 +ATOM 58 O SLV 20 18.840 14.489 15.395 1.00 0.00 +ATOM 59 H SLV 20 17.940 14.160 15.605 1.00 0.00 +ATOM 60 H1 SLV 20 18.798 14.976 14.556 1.00 0.00 +ATOM 61 O SLV 21 6.347 9.606 11.124 1.00 0.00 +ATOM 62 H SLV 21 7.138 9.139 10.836 1.00 0.00 +ATOM 63 H1 SLV 21 6.659 10.318 11.727 1.00 0.00 +ATOM 64 O SLV 22 18.048 14.945 20.592 1.00 0.00 +ATOM 65 H SLV 22 18.369 14.974 19.671 1.00 0.00 +ATOM 66 H1 SLV 22 17.417 15.676 20.686 1.00 0.00 +ATOM 67 O SLV 23 14.097 12.877 12.475 1.00 0.00 +ATOM 68 H SLV 23 14.299 12.919 11.546 1.00 0.00 +ATOM 69 H1 SLV 23 14.453 13.587 13.005 1.00 0.00 +ATOM 70 O SLV 24 5.944 12.035 4.611 1.00 0.00 +ATOM 71 H SLV 24 6.744 12.249 5.108 1.00 0.00 +ATOM 72 H1 SLV 24 6.033 12.688 3.902 1.00 0.00 +ATOM 73 O SLV 25 11.628 7.969 21.319 1.00 0.00 +ATOM 74 H SLV 25 12.004 7.108 0.305 1.00 0.00 +ATOM 75 H1 SLV 25 11.158 8.262 0.800 1.00 0.00 +ATOM 76 O SLV 26 9.473 8.815 18.298 1.00 0.00 +ATOM 77 H SLV 26 10.445 8.901 18.088 1.00 0.00 +ATOM 78 H1 SLV 26 9.231 9.402 19.051 1.00 0.00 +ATOM 79 O SLV 27 3.556 19.671 20.121 1.00 0.00 +ATOM 80 H SLV 27 2.735 19.412 20.568 1.00 0.00 +ATOM 81 H1 SLV 27 4.254 19.737 20.805 1.00 0.00 +ATOM 82 O SLV 28 12.578 17.404 15.775 1.00 0.00 +ATOM 83 H SLV 28 13.039 17.237 16.610 1.00 0.00 +ATOM 84 H1 SLV 28 12.325 16.504 15.492 1.00 0.00 +ATOM 85 O SLV 29 0.218 21.225 0.095 1.00 0.00 +ATOM 86 H SLV 29 0.957 0.267 0.613 1.00 0.00 +ATOM 87 H1 SLV 29 20.860 0.547 0.135 1.00 0.00 +ATOM 88 O SLV 30 17.271 4.653 12.875 1.00 0.00 +ATOM 89 H SLV 30 16.583 5.211 13.359 1.00 0.00 +ATOM 90 H1 SLV 30 16.810 4.140 12.160 1.00 0.00 +ATOM 91 O SLV 31 10.473 15.480 10.647 1.00 0.00 +ATOM 92 H SLV 31 10.852 15.915 11.427 1.00 0.00 +ATOM 93 H1 SLV 31 10.645 16.097 9.907 1.00 0.00 +ATOM 94 O SLV 32 18.572 10.742 12.669 1.00 0.00 +ATOM 95 H SLV 32 18.247 10.510 11.787 1.00 0.00 +ATOM 96 H1 SLV 32 18.796 11.686 12.598 1.00 0.00 +ATOM 97 O SLV 33 3.242 8.447 18.588 1.00 0.00 +ATOM 98 H SLV 33 3.893 8.029 19.185 1.00 0.00 +ATOM 99 H1 SLV 33 2.648 8.975 19.156 1.00 0.00 +ATOM 100 O SLV 34 3.139 15.347 4.349 1.00 0.00 +ATOM 101 H SLV 34 2.529 14.881 4.907 1.00 0.00 +ATOM 102 H1 SLV 34 2.854 15.177 3.438 1.00 0.00 +ATOM 103 O SLV 35 11.704 10.297 7.972 1.00 0.00 +ATOM 104 H SLV 35 11.119 9.515 7.890 1.00 0.00 +ATOM 105 H1 SLV 35 11.071 11.012 8.123 1.00 0.00 +ATOM 106 O SLV 36 20.251 5.149 4.711 1.00 0.00 +ATOM 107 H SLV 36 19.573 5.826 4.503 1.00 0.00 +ATOM 108 H1 SLV 36 19.911 4.258 4.544 1.00 0.00 +ATOM 109 O SLV 37 5.685 5.948 20.600 1.00 0.00 +ATOM 110 H SLV 37 5.802 5.154 21.163 1.00 0.00 +ATOM 111 H1 SLV 37 6.352 6.642 20.766 1.00 0.00 +ATOM 112 O SLV 38 9.762 19.171 0.566 1.00 0.00 +ATOM 113 H SLV 38 9.474 18.266 0.267 1.00 0.00 +ATOM 114 H1 SLV 38 9.121 19.513 1.247 1.00 0.00 +ATOM 115 O SLV 39 9.070 13.343 19.802 1.00 0.00 +ATOM 116 H SLV 39 8.753 13.738 18.973 1.00 0.00 +ATOM 117 H1 SLV 39 9.557 12.529 19.559 1.00 0.00 +ATOM 118 O SLV 40 2.660 13.101 17.565 1.00 0.00 +ATOM 119 H SLV 40 3.054 12.215 17.611 1.00 0.00 +ATOM 120 H1 SLV 40 1.765 13.130 17.959 1.00 0.00 +ATOM 121 O SLV 41 12.254 19.049 11.429 1.00 0.00 +ATOM 122 H SLV 41 12.968 18.393 11.306 1.00 0.00 +ATOM 123 H1 SLV 41 12.129 19.533 10.585 1.00 0.00 +ATOM 124 O SLV 42 12.024 13.881 16.221 1.00 0.00 +ATOM 125 H SLV 42 12.178 13.012 15.784 1.00 0.00 +ATOM 126 H1 SLV 42 11.699 14.459 15.516 1.00 0.00 +ATOM 127 O SLV 43 8.513 1.585 7.452 1.00 0.00 +ATOM 128 H SLV 43 8.570 2.136 6.656 1.00 0.00 +ATOM 129 H1 SLV 43 9.410 1.556 7.856 1.00 0.00 +ATOM 130 O SLV 44 15.927 13.124 15.562 1.00 0.00 +ATOM 131 H SLV 44 15.789 13.429 16.472 1.00 0.00 +ATOM 132 H1 SLV 44 16.115 12.162 15.632 1.00 0.00 +ATOM 133 O SLV 45 2.958 0.469 7.549 1.00 0.00 +ATOM 134 H SLV 45 3.023 0.647 6.588 1.00 0.00 +ATOM 135 H1 SLV 45 2.045 0.564 7.848 1.00 0.00 +ATOM 136 O SLV 46 19.974 13.969 10.140 1.00 0.00 +ATOM 137 H SLV 46 20.407 14.386 9.382 1.00 0.00 +ATOM 138 H1 SLV 46 20.206 13.015 10.049 1.00 0.00 +ATOM 139 O SLV 47 4.170 0.426 17.279 1.00 0.00 +ATOM 140 H SLV 47 3.246 0.146 17.064 1.00 0.00 +ATOM 141 H1 SLV 47 4.716 20.996 17.205 1.00 0.00 +ATOM 142 O SLV 48 17.633 2.653 20.904 1.00 0.00 +ATOM 143 H SLV 48 17.238 3.235 0.233 1.00 0.00 +ATOM 144 H1 SLV 48 17.202 2.941 20.062 1.00 0.00 +ATOM 145 O SLV 49 12.503 14.708 13.543 1.00 0.00 +ATOM 146 H SLV 49 12.617 14.083 14.279 1.00 0.00 +ATOM 147 H1 SLV 49 12.562 14.123 12.759 1.00 0.00 +ATOM 148 O SLV 50 12.129 2.697 11.535 1.00 0.00 +ATOM 149 H SLV 50 11.459 1.992 11.404 1.00 0.00 +ATOM 150 H1 SLV 50 12.473 2.912 10.642 1.00 0.00 +ATOM 151 O SLV 51 21.202 20.999 5.517 1.00 0.00 +ATOM 152 H SLV 51 0.272 0.430 5.929 1.00 0.00 +ATOM 153 H1 SLV 51 20.336 21.330 5.162 1.00 0.00 +ATOM 154 O SLV 52 17.702 16.136 12.033 1.00 0.00 +ATOM 155 H SLV 52 16.870 15.955 12.512 1.00 0.00 +ATOM 156 H1 SLV 52 18.003 15.268 11.676 1.00 0.00 +ATOM 157 O SLV 53 7.390 21.183 17.642 1.00 0.00 +ATOM 158 H SLV 53 7.118 0.752 17.718 1.00 0.00 +ATOM 159 H1 SLV 53 7.634 20.827 18.498 1.00 0.00 +ATOM 160 O SLV 54 8.791 3.840 20.371 1.00 0.00 +ATOM 161 H SLV 54 7.870 3.704 20.089 1.00 0.00 +ATOM 162 H1 SLV 54 9.055 3.119 20.974 1.00 0.00 +ATOM 163 O SLV 55 17.421 2.822 17.031 1.00 0.00 +ATOM 164 H SLV 55 16.667 2.192 17.086 1.00 0.00 +ATOM 165 H1 SLV 55 18.277 2.349 17.161 1.00 0.00 +ATOM 166 O SLV 56 9.470 4.956 6.819 1.00 0.00 +ATOM 167 H SLV 56 10.353 5.037 6.413 1.00 0.00 +ATOM 168 H1 SLV 56 9.631 5.063 7.769 1.00 0.00 +ATOM 169 O SLV 57 19.337 1.576 13.391 1.00 0.00 +ATOM 170 H SLV 57 19.460 0.616 13.435 1.00 0.00 +ATOM 171 H1 SLV 57 19.818 1.989 14.133 1.00 0.00 +ATOM 172 O SLV 58 2.464 14.672 20.537 1.00 0.00 +ATOM 173 H SLV 58 2.038 15.153 19.801 1.00 0.00 +ATOM 174 H1 SLV 58 1.763 14.086 20.877 1.00 0.00 +ATOM 175 O SLV 59 15.761 15.941 2.820 1.00 0.00 +ATOM 176 H SLV 59 15.819 16.361 3.690 1.00 0.00 +ATOM 177 H1 SLV 59 16.659 15.674 2.556 1.00 0.00 +ATOM 178 O SLV 60 5.939 14.436 16.308 1.00 0.00 +ATOM 179 H SLV 60 5.652 13.602 15.898 1.00 0.00 +ATOM 180 H1 SLV 60 5.707 14.334 17.236 1.00 0.00 +ATOM 181 O SLV 61 11.025 1.974 4.940 1.00 0.00 +ATOM 182 H SLV 61 11.354 1.070 5.120 1.00 0.00 +ATOM 183 H1 SLV 61 10.065 1.947 4.757 1.00 0.00 +ATOM 184 O SLV 62 2.029 13.724 10.186 1.00 0.00 +ATOM 185 H SLV 62 2.324 13.069 9.534 1.00 0.00 +ATOM 186 H1 SLV 62 2.696 14.427 10.111 1.00 0.00 +ATOM 187 O SLV 63 21.319 6.406 8.984 1.00 0.00 +ATOM 188 H SLV 63 0.354 7.242 9.307 1.00 0.00 +ATOM 189 H1 SLV 63 0.520 5.727 9.388 1.00 0.00 +ATOM 190 O SLV 64 4.654 11.023 13.577 1.00 0.00 +ATOM 191 H SLV 64 4.661 11.500 12.727 1.00 0.00 +ATOM 192 H1 SLV 64 4.830 10.096 13.333 1.00 0.00 +ATOM 193 O SLV 65 11.533 6.567 13.355 1.00 0.00 +ATOM 194 H SLV 65 10.687 6.137 13.136 1.00 0.00 +ATOM 195 H1 SLV 65 12.237 5.943 13.090 1.00 0.00 +ATOM 196 O SLV 66 17.400 18.585 1.356 1.00 0.00 +ATOM 197 H SLV 66 16.551 18.914 1.007 1.00 0.00 +ATOM 198 H1 SLV 66 17.747 17.887 0.757 1.00 0.00 +ATOM 199 O SLV 67 14.441 9.641 4.883 1.00 0.00 +ATOM 200 H SLV 67 14.991 9.204 5.581 1.00 0.00 +ATOM 201 H1 SLV 67 15.201 10.062 4.510 1.00 0.00 +ATOM 202 O SLV 68 21.005 5.088 19.338 1.00 0.00 +ATOM 203 H SLV 68 20.710 5.895 19.820 1.00 0.00 +ATOM 204 H1 SLV 68 20.220 4.669 18.938 1.00 0.00 +ATOM 205 O SLV 69 16.653 5.900 19.577 1.00 0.00 +ATOM 206 H SLV 69 16.030 6.265 18.959 1.00 0.00 +ATOM 207 H1 SLV 69 17.402 6.493 19.486 1.00 0.00 +ATOM 208 O SLV 70 3.572 10.117 16.130 1.00 0.00 +ATOM 209 H SLV 70 4.453 10.486 15.960 1.00 0.00 +ATOM 210 H1 SLV 70 3.692 9.234 16.543 1.00 0.00 +ATOM 211 O SLV 71 17.497 19.627 11.671 1.00 0.00 +ATOM 212 H SLV 71 18.029 18.994 12.198 1.00 0.00 +ATOM 213 H1 SLV 71 17.472 20.455 12.189 1.00 0.00 +ATOM 214 O SLV 72 19.137 12.012 0.922 1.00 0.00 +ATOM 215 H SLV 72 18.771 11.876 0.031 1.00 0.00 +ATOM 216 H1 SLV 72 18.505 12.594 1.369 1.00 0.00 +ATOM 217 O SLV 73 1.308 8.695 9.960 1.00 0.00 +ATOM 218 H SLV 73 1.267 8.793 10.932 1.00 0.00 +ATOM 219 H1 SLV 73 1.300 9.566 9.578 1.00 0.00 +ATOM 220 O SLV 74 21.148 9.416 18.998 1.00 0.00 +ATOM 221 H SLV 74 20.753 9.577 19.872 1.00 0.00 +ATOM 222 H1 SLV 74 21.353 10.238 18.545 1.00 0.00 +ATOM 223 O SLV 75 0.171 2.033 15.296 1.00 0.00 +ATOM 224 H SLV 75 0.270 2.097 14.338 1.00 0.00 +ATOM 225 H1 SLV 75 0.486 2.892 15.625 1.00 0.00 +ATOM 226 O SLV 76 3.534 2.091 10.572 1.00 0.00 +ATOM 227 H SLV 76 3.458 1.494 11.344 1.00 0.00 +ATOM 228 H1 SLV 76 4.388 1.883 10.131 1.00 0.00 +ATOM 229 O SLV 77 15.753 7.977 16.151 1.00 0.00 +ATOM 230 H SLV 77 16.139 7.357 15.505 1.00 0.00 +ATOM 231 H1 SLV 77 14.852 7.666 16.288 1.00 0.00 +ATOM 232 O SLV 78 3.130 3.329 13.499 1.00 0.00 +ATOM 233 H SLV 78 3.296 4.283 13.642 1.00 0.00 +ATOM 234 H1 SLV 78 3.974 2.879 13.658 1.00 0.00 +ATOM 235 O SLV 79 16.402 9.463 1.623 1.00 0.00 +ATOM 236 H SLV 79 16.655 8.631 1.213 1.00 0.00 +ATOM 237 H1 SLV 79 15.993 9.270 2.479 1.00 0.00 +ATOM 238 O SLV 80 8.131 0.983 3.846 1.00 0.00 +ATOM 239 H SLV 80 7.866 0.885 4.784 1.00 0.00 +ATOM 240 H1 SLV 80 7.975 0.137 3.390 1.00 0.00 +ATOM 241 O SLV 81 12.439 11.184 2.853 1.00 0.00 +ATOM 242 H SLV 81 12.265 10.261 2.569 1.00 0.00 +ATOM 243 H1 SLV 81 12.073 11.800 2.163 1.00 0.00 +ATOM 244 O SLV 82 6.365 15.907 6.409 1.00 0.00 +ATOM 245 H SLV 82 6.053 16.827 6.539 1.00 0.00 +ATOM 246 H1 SLV 82 6.035 15.591 5.534 1.00 0.00 +ATOM 247 O SLV 83 7.983 8.015 0.064 1.00 0.00 +ATOM 248 H SLV 83 8.213 7.134 0.376 1.00 0.00 +ATOM 249 H1 SLV 83 7.460 8.475 0.744 1.00 0.00 +ATOM 250 O SLV 84 14.575 7.393 12.624 1.00 0.00 +ATOM 251 H SLV 84 15.331 7.900 12.296 1.00 0.00 +ATOM 252 H1 SLV 84 13.890 8.016 12.909 1.00 0.00 +ATOM 253 O SLV 85 13.117 16.210 7.764 1.00 0.00 +ATOM 254 H SLV 85 12.712 16.191 6.873 1.00 0.00 +ATOM 255 H1 SLV 85 14.008 15.818 7.660 1.00 0.00 +ATOM 256 O SLV 86 8.073 3.143 16.838 1.00 0.00 +ATOM 257 H SLV 86 7.987 2.415 17.467 1.00 0.00 +ATOM 258 H1 SLV 86 7.431 3.011 16.120 1.00 0.00 +ATOM 259 O SLV 87 19.241 12.712 18.475 1.00 0.00 +ATOM 260 H SLV 87 19.090 13.219 17.659 1.00 0.00 +ATOM 261 H1 SLV 87 19.968 13.145 18.925 1.00 0.00 +ATOM 262 O SLV 88 17.722 4.591 7.149 1.00 0.00 +ATOM 263 H SLV 88 18.481 5.160 7.353 1.00 0.00 +ATOM 264 H1 SLV 88 16.915 5.150 7.183 1.00 0.00 +ATOM 265 O SLV 89 11.705 7.580 10.091 1.00 0.00 +ATOM 266 H SLV 89 11.105 6.847 10.248 1.00 0.00 +ATOM 267 H1 SLV 89 12.526 7.479 10.593 1.00 0.00 +ATOM 268 O SLV 90 4.281 8.820 9.537 1.00 0.00 +ATOM 269 H SLV 90 3.421 8.940 9.976 1.00 0.00 +ATOM 270 H1 SLV 90 4.981 8.800 10.229 1.00 0.00 +ATOM 271 O SLV 91 7.542 12.580 14.355 1.00 0.00 +ATOM 272 H SLV 91 7.701 12.416 15.299 1.00 0.00 +ATOM 273 H1 SLV 91 6.686 12.159 14.159 1.00 0.00 +ATOM 274 O SLV 92 5.838 2.660 19.360 1.00 0.00 +ATOM 275 H SLV 92 5.965 3.597 19.601 1.00 0.00 +ATOM 276 H1 SLV 92 5.002 2.660 18.868 1.00 0.00 +ATOM 277 O SLV 93 7.671 12.336 1.194 1.00 0.00 +ATOM 278 H SLV 93 7.890 13.221 1.518 1.00 0.00 +ATOM 279 H1 SLV 93 8.158 12.229 0.370 1.00 0.00 +ATOM 280 O SLV 94 0.403 13.239 2.983 1.00 0.00 +ATOM 281 H SLV 94 1.037 12.915 2.375 1.00 0.00 +ATOM 282 H1 SLV 94 20.989 12.990 2.494 1.00 0.00 +ATOM 283 O SLV 95 11.343 10.247 11.862 1.00 0.00 +ATOM 284 H SLV 95 11.901 9.750 12.466 1.00 0.00 +ATOM 285 H1 SLV 95 11.812 10.508 11.069 1.00 0.00 +ATOM 286 O SLV 96 0.843 19.507 18.276 1.00 0.00 +ATOM 287 H SLV 96 0.210 18.812 18.047 1.00 0.00 +ATOM 288 H1 SLV 96 0.680 20.282 17.705 1.00 0.00 +ATOM 289 O SLV 97 8.052 16.333 11.726 1.00 0.00 +ATOM 290 H SLV 97 8.496 16.560 10.897 1.00 0.00 +ATOM 291 H1 SLV 97 8.348 16.988 12.389 1.00 0.00 +ATOM 292 O SLV 98 19.356 7.597 0.456 1.00 0.00 +ATOM 293 H SLV 98 18.593 7.086 0.731 1.00 0.00 +ATOM 294 H1 SLV 98 19.367 8.406 0.989 1.00 0.00 +ATOM 295 O SLV 99 20.459 2.218 8.117 1.00 0.00 +ATOM 296 H SLV 99 20.559 1.911 9.035 1.00 0.00 +ATOM 297 H1 SLV 99 19.712 2.844 8.059 1.00 0.00 +ATOM 298 O SLV 100 19.388 11.320 3.922 1.00 0.00 +ATOM 299 H SLV 100 19.566 10.933 3.023 1.00 0.00 +ATOM 300 H1 SLV 100 18.461 11.382 4.047 1.00 0.00 +ATOM 301 C URA 101 19.911 17.546 8.012 1.00 0.00 +ATOM 302 O URA 101 20.391 16.990 7.017 1.00 0.00 +ATOM 303 N URA 101 20.243 18.881 8.373 1.00 0.00 +ATOM 304 N1 URA 101 18.669 17.035 8.369 1.00 0.00 +ATOM 305 H URA 101 20.623 19.433 7.625 1.00 0.00 +ATOM 306 H1 URA 101 19.729 19.367 9.120 1.00 0.00 +ATOM 307 H2 URA 101 18.520 16.073 8.072 1.00 0.00 +ATOM 308 H3 URA 101 18.026 17.529 8.985 1.00 0.00 +ATOM 309 C URA 102 19.282 15.560 4.045 1.00 0.00 +ATOM 310 O URA 102 18.964 15.043 2.986 1.00 0.00 +ATOM 311 N URA 102 18.820 16.760 4.466 1.00 0.00 +ATOM 312 N1 URA 102 20.195 14.953 4.882 1.00 0.00 +ATOM 313 H URA 102 19.389 17.145 5.213 1.00 0.00 +ATOM 314 H1 URA 102 18.483 17.409 3.760 1.00 0.00 +ATOM 315 H2 URA 102 20.649 14.135 4.520 1.00 0.00 +ATOM 316 H3 URA 102 20.201 15.109 5.894 1.00 0.00 +ATOM 317 C URA 103 15.668 8.246 7.859 1.00 0.00 +ATOM 318 O URA 103 16.162 7.215 7.481 1.00 0.00 +ATOM 319 N URA 103 14.263 8.462 7.772 1.00 0.00 +ATOM 320 N1 URA 103 16.415 9.358 8.337 1.00 0.00 +ATOM 321 H URA 103 13.680 7.878 7.191 1.00 0.00 +ATOM 322 H1 URA 103 13.777 9.093 8.380 1.00 0.00 +ATOM 323 H2 URA 103 17.416 9.333 8.214 1.00 0.00 +ATOM 324 H3 URA 103 15.936 10.239 8.474 1.00 0.00 +ATOM 325 C URA 104 13.710 4.276 9.135 1.00 0.00 +ATOM 326 O URA 104 12.617 3.791 8.962 1.00 0.00 +ATOM 327 N URA 104 14.323 4.423 10.368 1.00 0.00 +ATOM 328 N1 URA 104 14.474 4.766 8.147 1.00 0.00 +ATOM 329 H URA 104 13.776 4.031 11.122 1.00 0.00 +ATOM 330 H1 URA 104 15.330 4.431 10.424 1.00 0.00 +ATOM 331 H2 URA 104 14.120 4.777 7.204 1.00 0.00 +ATOM 332 H3 URA 104 15.298 5.359 8.317 1.00 0.00 +ATOM 333 C URA 105 8.562 12.130 7.750 1.00 0.00 +ATOM 334 O URA 105 8.730 11.129 7.052 1.00 0.00 +ATOM 335 N URA 105 7.456 12.313 8.509 1.00 0.00 +ATOM 336 N1 URA 105 8.979 13.323 7.133 1.00 0.00 +ATOM 337 H URA 105 6.872 11.510 8.472 1.00 0.00 +ATOM 338 H1 URA 105 7.111 13.245 8.780 1.00 0.00 +ATOM 339 H2 URA 105 9.778 13.221 6.492 1.00 0.00 +ATOM 340 H3 URA 105 8.416 14.142 7.033 1.00 0.00 +ATOM 341 C URA 106 14.849 2.641 3.119 1.00 0.00 +ATOM 342 O URA 106 15.118 3.378 2.162 1.00 0.00 +ATOM 343 N URA 106 13.545 2.420 3.575 1.00 0.00 +ATOM 344 N1 URA 106 15.765 1.689 3.556 1.00 0.00 +ATOM 345 H URA 106 12.826 3.017 3.218 1.00 0.00 +ATOM 346 H1 URA 106 13.324 1.582 4.107 1.00 0.00 +ATOM 347 H2 URA 106 16.618 1.590 3.035 1.00 0.00 +ATOM 348 H3 URA 106 15.676 1.155 4.403 1.00 0.00 +ATOM 349 C URA 107 13.421 4.375 16.068 1.00 0.00 +ATOM 350 O URA 107 13.939 5.391 15.680 1.00 0.00 +ATOM 351 N URA 107 13.582 3.169 15.375 1.00 0.00 +ATOM 352 N1 URA 107 12.221 4.513 16.692 1.00 0.00 +ATOM 353 H URA 107 14.335 3.154 14.704 1.00 0.00 +ATOM 354 H1 URA 107 13.167 2.312 15.708 1.00 0.00 +ATOM 355 H2 URA 107 11.730 5.396 16.609 1.00 0.00 +ATOM 356 H3 URA 107 11.691 3.657 16.751 1.00 0.00 +ATOM 357 C URA 108 1.129 12.159 6.647 1.00 0.00 +ATOM 358 O URA 108 1.398 12.231 7.813 1.00 0.00 +ATOM 359 N URA 108 1.989 12.723 5.642 1.00 0.00 +ATOM 360 N1 URA 108 21.144 12.052 6.267 1.00 0.00 +ATOM 361 H URA 108 2.933 12.922 5.961 1.00 0.00 +ATOM 362 H1 URA 108 1.779 12.588 4.646 1.00 0.00 +ATOM 363 H2 URA 108 20.429 11.833 6.968 1.00 0.00 +ATOM 364 H3 URA 108 20.918 12.202 5.285 1.00 0.00 +ATOM 365 C URA 109 3.742 4.589 16.930 1.00 0.00 +ATOM 366 O URA 109 4.549 4.216 16.122 1.00 0.00 +ATOM 367 N URA 109 2.780 3.608 17.242 1.00 0.00 +ATOM 368 N1 URA 109 3.983 5.569 17.875 1.00 0.00 +ATOM 369 H URA 109 2.893 2.640 17.009 1.00 0.00 +ATOM 370 H1 URA 109 2.202 3.754 18.075 1.00 0.00 +ATOM 371 H2 URA 109 4.948 5.877 18.074 1.00 0.00 +ATOM 372 H3 URA 109 3.178 5.944 18.304 1.00 0.00 +ATOM 373 N AMK 110 10.848 18.704 6.583 1.00 0.00 +ATOM 374 H AMK 110 10.942 19.305 5.759 1.00 0.00 +ATOM 375 H1 AMK 110 11.150 17.771 6.304 1.00 0.00 +ATOM 376 H2 AMK 110 9.818 18.638 6.654 1.00 0.00 +ATOM 377 N AMK 111 10.473 19.947 16.270 1.00 0.00 +ATOM 378 H AMK 111 9.805 20.367 15.633 1.00 0.00 +ATOM 379 H1 AMK 111 11.194 20.654 16.359 1.00 0.00 +ATOM 380 H2 AMK 111 10.890 19.199 15.729 1.00 0.00 +ATOM 381 N AMK 112 1.012 11.356 1.057 1.00 0.00 +ATOM 382 H AMK 112 1.074 10.339 0.946 1.00 0.00 +ATOM 383 H1 AMK 112 0.147 11.645 0.587 1.00 0.00 +ATOM 384 H2 AMK 112 1.799 11.779 0.571 1.00 0.00 +ATOM 385 N AMK 113 5.695 15.024 1.651 1.00 0.00 +ATOM 386 H AMK 113 4.903 14.672 1.110 1.00 0.00 +ATOM 387 H1 AMK 113 6.039 14.196 2.159 1.00 0.00 +ATOM 388 H2 AMK 113 5.229 15.620 2.317 1.00 0.00 +ATOM 389 N AMK 114 12.520 14.204 4.973 1.00 0.00 +ATOM 390 H AMK 114 12.349 14.309 5.966 1.00 0.00 +ATOM 391 H1 AMK 114 11.728 13.725 4.567 1.00 0.00 +ATOM 392 H2 AMK 114 13.324 13.582 4.826 1.00 0.00 +ATOM 393 N AMK 115 0.572 4.962 1.202 1.00 0.00 +ATOM 394 H AMK 115 0.565 4.879 2.219 1.00 0.00 +ATOM 395 H1 AMK 115 0.956 4.121 0.784 1.00 0.00 +ATOM 396 H2 AMK 115 1.162 5.756 0.953 1.00 0.00 +ATOM 397 N AMK 116 18.852 9.757 16.264 1.00 0.00 +ATOM 398 H AMK 116 18.400 9.904 15.386 1.00 0.00 +ATOM 399 H1 AMK 116 19.358 8.882 16.115 1.00 0.00 +ATOM 400 H2 AMK 116 18.127 9.641 16.973 1.00 0.00 +ATOM 401 N AMK 117 8.930 5.660 14.354 1.00 0.00 +ATOM 402 H AMK 117 9.215 5.990 15.276 1.00 0.00 +ATOM 403 H1 AMK 117 8.494 6.445 13.886 1.00 0.00 +ATOM 404 H2 AMK 117 8.352 4.830 14.394 1.00 0.00 +ATOM 405 N AMK 118 21.006 15.676 17.958 1.00 0.00 +ATOM 406 H AMK 118 0.293 16.414 17.664 1.00 0.00 +ATOM 407 H1 AMK 118 20.377 15.478 17.184 1.00 0.00 +ATOM 408 H2 AMK 118 20.400 16.111 18.658 1.00 0.00 +ATOM 409 N AMK 119 0.206 5.292 13.488 1.00 0.00 +ATOM 410 H AMK 119 0.879 4.901 12.828 1.00 0.00 +ATOM 411 H1 AMK 119 0.619 6.145 13.872 1.00 0.00 +ATOM 412 H2 AMK 119 0.181 4.620 14.261 1.00 0.00 +ATOM 413 N AMK 120 14.378 20.319 4.485 1.00 0.00 +ATOM 414 H AMK 120 15.271 19.800 4.451 1.00 0.00 +ATOM 415 H1 AMK 120 14.370 20.877 3.606 1.00 0.00 +ATOM 416 H2 AMK 120 14.547 21.055 5.205 1.00 0.00 +ATOM 417 N AMK 121 14.022 18.466 1.770 1.00 0.00 +ATOM 418 H AMK 121 13.176 17.920 1.653 1.00 0.00 +ATOM 419 H1 AMK 121 14.737 17.743 1.936 1.00 0.00 +ATOM 420 H2 AMK 121 13.830 18.841 2.691 1.00 0.00 +ATOM 421 N AMK 122 5.531 9.833 0.727 1.00 0.00 +ATOM 422 H AMK 122 6.068 10.649 0.504 1.00 0.00 +ATOM 423 H1 AMK 122 4.816 10.200 1.333 1.00 0.00 +ATOM 424 H2 AMK 122 6.152 9.323 1.348 1.00 0.00 +ATOM 425 N AMK 123 4.726 8.145 3.801 1.00 0.00 +ATOM 426 H AMK 123 3.791 8.349 4.169 1.00 0.00 +ATOM 427 H1 AMK 123 4.788 8.675 2.939 1.00 0.00 +ATOM 428 H2 AMK 123 4.653 7.179 3.515 1.00 0.00 +ATOM 429 N AMK 124 17.023 6.826 3.060 1.00 0.00 +ATOM 430 H AMK 124 16.886 6.837 4.082 1.00 0.00 +ATOM 431 H1 AMK 124 17.572 7.679 2.911 1.00 0.00 +ATOM 432 H2 AMK 124 16.118 6.972 2.573 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 4.75000 step= 9500 +REMARK THIS IS A SIMULATION BOX +CRYST1 21.353 21.353 21.353 90.00 90.00 90.00 P 1 1 +MODEL 20 +ATOM 1 O SLV 1 2.953 11.894 19.371 1.00 0.00 +ATOM 2 H SLV 1 2.185 12.520 19.399 1.00 0.00 +ATOM 3 H1 SLV 1 3.453 12.120 18.543 1.00 0.00 +ATOM 4 O SLV 2 3.957 20.166 3.930 1.00 0.00 +ATOM 5 H SLV 2 3.908 20.737 4.714 1.00 0.00 +ATOM 6 H1 SLV 2 4.427 19.347 4.196 1.00 0.00 +ATOM 7 O SLV 3 16.221 14.057 7.010 1.00 0.00 +ATOM 8 H SLV 3 15.931 13.425 7.667 1.00 0.00 +ATOM 9 H1 SLV 3 15.689 13.994 6.190 1.00 0.00 +ATOM 10 O SLV 4 9.736 11.095 0.836 1.00 0.00 +ATOM 11 H SLV 4 9.518 10.508 0.087 1.00 0.00 +ATOM 12 H1 SLV 4 8.995 11.058 1.472 1.00 0.00 +ATOM 13 O SLV 5 9.766 4.305 1.854 1.00 0.00 +ATOM 14 H SLV 5 10.028 5.179 1.544 1.00 0.00 +ATOM 15 H1 SLV 5 10.534 3.772 1.611 1.00 0.00 +ATOM 16 O SLV 6 19.195 2.704 4.774 1.00 0.00 +ATOM 17 H SLV 6 20.087 3.053 4.908 1.00 0.00 +ATOM 18 H1 SLV 6 19.247 1.749 4.977 1.00 0.00 +ATOM 19 O SLV 7 7.040 0.353 13.975 1.00 0.00 +ATOM 20 H SLV 7 6.509 0.960 13.433 1.00 0.00 +ATOM 21 H1 SLV 7 6.431 0.056 14.663 1.00 0.00 +ATOM 22 O SLV 8 4.356 15.678 11.501 1.00 0.00 +ATOM 23 H SLV 8 4.610 14.989 12.151 1.00 0.00 +ATOM 24 H1 SLV 8 4.951 16.424 11.730 1.00 0.00 +ATOM 25 O SLV 9 0.204 6.127 16.293 1.00 0.00 +ATOM 26 H SLV 9 0.135 5.618 15.469 1.00 0.00 +ATOM 27 H1 SLV 9 1.142 6.117 16.537 1.00 0.00 +ATOM 28 O SLV 10 16.149 9.599 10.264 1.00 0.00 +ATOM 29 H SLV 10 16.788 8.902 9.989 1.00 0.00 +ATOM 30 H1 SLV 10 15.258 9.200 10.217 1.00 0.00 +ATOM 31 O SLV 11 15.576 16.975 4.866 1.00 0.00 +ATOM 32 H SLV 11 16.292 17.046 5.526 1.00 0.00 +ATOM 33 H1 SLV 11 14.773 16.990 5.411 1.00 0.00 +ATOM 34 O SLV 12 16.980 11.895 20.784 1.00 0.00 +ATOM 35 H SLV 12 16.978 11.352 0.240 1.00 0.00 +ATOM 36 H1 SLV 12 17.662 11.716 20.164 1.00 0.00 +ATOM 37 O SLV 13 12.834 11.185 15.954 1.00 0.00 +ATOM 38 H SLV 13 11.977 11.567 16.173 1.00 0.00 +ATOM 39 H1 SLV 13 12.984 10.519 16.647 1.00 0.00 +ATOM 40 O SLV 14 6.679 3.370 0.832 1.00 0.00 +ATOM 41 H SLV 14 7.414 3.998 0.761 1.00 0.00 +ATOM 42 H1 SLV 14 6.315 3.461 1.723 1.00 0.00 +ATOM 43 O SLV 15 15.860 12.921 4.192 1.00 0.00 +ATOM 44 H SLV 15 15.293 13.697 4.142 1.00 0.00 +ATOM 45 H1 SLV 15 16.433 12.981 3.410 1.00 0.00 +ATOM 46 O SLV 16 14.340 12.642 8.765 1.00 0.00 +ATOM 47 H SLV 16 13.770 13.434 8.888 1.00 0.00 +ATOM 48 H1 SLV 16 13.771 11.964 8.341 1.00 0.00 +ATOM 49 O SLV 17 1.120 1.189 20.498 1.00 0.00 +ATOM 50 H SLV 17 0.806 0.322 20.865 1.00 0.00 +ATOM 51 H1 SLV 17 1.133 1.774 21.308 1.00 0.00 +ATOM 52 O SLV 18 12.777 9.390 19.415 1.00 0.00 +ATOM 53 H SLV 18 12.463 9.862 20.219 1.00 0.00 +ATOM 54 H1 SLV 18 12.996 8.479 19.699 1.00 0.00 +ATOM 55 O SLV 19 6.015 10.304 19.166 1.00 0.00 +ATOM 56 H SLV 19 6.348 9.431 19.455 1.00 0.00 +ATOM 57 H1 SLV 19 6.661 10.590 18.489 1.00 0.00 +ATOM 58 O SLV 20 19.335 14.062 14.568 1.00 0.00 +ATOM 59 H SLV 20 20.218 14.491 14.492 1.00 0.00 +ATOM 60 H1 SLV 20 19.365 13.475 15.351 1.00 0.00 +ATOM 61 O SLV 21 6.685 9.351 13.616 1.00 0.00 +ATOM 62 H SLV 21 5.784 9.694 13.532 1.00 0.00 +ATOM 63 H1 SLV 21 6.710 8.611 12.967 1.00 0.00 +ATOM 64 O SLV 22 15.929 16.751 19.847 1.00 0.00 +ATOM 65 H SLV 22 15.427 16.715 19.010 1.00 0.00 +ATOM 66 H1 SLV 22 15.609 15.999 20.390 1.00 0.00 +ATOM 67 O SLV 23 16.253 12.914 11.833 1.00 0.00 +ATOM 68 H SLV 23 15.637 13.307 11.174 1.00 0.00 +ATOM 69 H1 SLV 23 16.120 11.951 11.892 1.00 0.00 +ATOM 70 O SLV 24 5.477 12.423 4.327 1.00 0.00 +ATOM 71 H SLV 24 5.185 12.203 3.402 1.00 0.00 +ATOM 72 H1 SLV 24 5.269 11.603 4.863 1.00 0.00 +ATOM 73 O SLV 25 12.505 7.277 0.406 1.00 0.00 +ATOM 74 H SLV 25 12.369 7.311 1.382 1.00 0.00 +ATOM 75 H1 SLV 25 13.373 6.797 0.277 1.00 0.00 +ATOM 76 O SLV 26 9.248 8.466 17.835 1.00 0.00 +ATOM 77 H SLV 26 10.108 8.680 17.414 1.00 0.00 +ATOM 78 H1 SLV 26 8.618 8.054 17.240 1.00 0.00 +ATOM 79 O SLV 27 3.398 18.728 19.284 1.00 0.00 +ATOM 80 H SLV 27 3.527 18.397 18.383 1.00 0.00 +ATOM 81 H1 SLV 27 2.433 18.849 19.409 1.00 0.00 +ATOM 82 O SLV 28 12.753 16.896 14.937 1.00 0.00 +ATOM 83 H SLV 28 13.556 16.371 14.957 1.00 0.00 +ATOM 84 H1 SLV 28 12.665 17.239 15.832 1.00 0.00 +ATOM 85 O SLV 29 20.271 20.245 0.305 1.00 0.00 +ATOM 86 H SLV 29 21.106 19.965 21.241 1.00 0.00 +ATOM 87 H1 SLV 29 19.693 20.356 20.903 1.00 0.00 +ATOM 88 O SLV 30 17.461 4.745 13.935 1.00 0.00 +ATOM 89 H SLV 30 17.410 5.697 14.219 1.00 0.00 +ATOM 90 H1 SLV 30 16.535 4.497 14.101 1.00 0.00 +ATOM 91 O SLV 31 11.795 15.763 9.392 1.00 0.00 +ATOM 92 H SLV 31 12.566 15.841 9.985 1.00 0.00 +ATOM 93 H1 SLV 31 11.012 15.716 9.980 1.00 0.00 +ATOM 94 O SLV 32 18.662 10.600 12.358 1.00 0.00 +ATOM 95 H SLV 32 18.572 9.838 12.944 1.00 0.00 +ATOM 96 H1 SLV 32 17.793 11.042 12.347 1.00 0.00 +ATOM 97 O SLV 33 3.552 7.639 19.857 1.00 0.00 +ATOM 98 H SLV 33 3.836 8.343 20.480 1.00 0.00 +ATOM 99 H1 SLV 33 2.585 7.707 19.832 1.00 0.00 +ATOM 100 O SLV 34 4.283 16.244 4.585 1.00 0.00 +ATOM 101 H SLV 34 3.980 17.139 4.356 1.00 0.00 +ATOM 102 H1 SLV 34 4.834 15.942 3.819 1.00 0.00 +ATOM 103 O SLV 35 11.499 10.256 8.117 1.00 0.00 +ATOM 104 H SLV 35 11.399 9.570 8.812 1.00 0.00 +ATOM 105 H1 SLV 35 10.612 10.411 7.723 1.00 0.00 +ATOM 106 O SLV 36 20.298 6.104 3.487 1.00 0.00 +ATOM 107 H SLV 36 19.555 5.495 3.268 1.00 0.00 +ATOM 108 H1 SLV 36 20.409 6.059 4.458 1.00 0.00 +ATOM 109 O SLV 37 7.385 6.202 19.267 1.00 0.00 +ATOM 110 H SLV 37 7.623 5.240 19.329 1.00 0.00 +ATOM 111 H1 SLV 37 6.488 6.332 19.657 1.00 0.00 +ATOM 112 O SLV 38 9.492 20.632 0.396 1.00 0.00 +ATOM 113 H SLV 38 10.176 20.078 21.343 1.00 0.00 +ATOM 114 H1 SLV 38 8.670 20.146 0.169 1.00 0.00 +ATOM 115 O SLV 39 8.304 12.847 19.147 1.00 0.00 +ATOM 116 H SLV 39 7.866 12.744 20.004 1.00 0.00 +ATOM 117 H1 SLV 39 8.117 13.770 18.890 1.00 0.00 +ATOM 118 O SLV 40 0.813 13.023 17.414 1.00 0.00 +ATOM 119 H SLV 40 0.958 12.044 17.284 1.00 0.00 +ATOM 120 H1 SLV 40 0.277 13.097 18.255 1.00 0.00 +ATOM 121 O SLV 41 12.033 20.538 10.373 1.00 0.00 +ATOM 122 H SLV 41 12.026 19.646 10.046 1.00 0.00 +ATOM 123 H1 SLV 41 12.081 21.045 9.543 1.00 0.00 +ATOM 124 O SLV 42 10.687 14.010 16.391 1.00 0.00 +ATOM 125 H SLV 42 11.262 14.728 16.754 1.00 0.00 +ATOM 126 H1 SLV 42 10.445 13.437 17.146 1.00 0.00 +ATOM 127 O SLV 43 7.439 1.188 7.019 1.00 0.00 +ATOM 128 H SLV 43 6.503 1.416 6.871 1.00 0.00 +ATOM 129 H1 SLV 43 8.003 1.979 6.854 1.00 0.00 +ATOM 130 O SLV 44 15.306 13.415 16.696 1.00 0.00 +ATOM 131 H SLV 44 16.229 13.715 16.645 1.00 0.00 +ATOM 132 H1 SLV 44 15.176 13.095 17.613 1.00 0.00 +ATOM 133 O SLV 45 1.961 1.556 7.373 1.00 0.00 +ATOM 134 H SLV 45 1.029 1.782 7.613 1.00 0.00 +ATOM 135 H1 SLV 45 2.481 1.900 8.122 1.00 0.00 +ATOM 136 O SLV 46 0.002 15.303 8.832 1.00 0.00 +ATOM 137 H SLV 46 0.592 14.607 9.163 1.00 0.00 +ATOM 138 H1 SLV 46 20.457 14.913 8.865 1.00 0.00 +ATOM 139 O SLV 47 2.441 0.627 17.610 1.00 0.00 +ATOM 140 H SLV 47 2.638 21.002 17.520 1.00 0.00 +ATOM 141 H1 SLV 47 2.168 0.877 16.704 1.00 0.00 +ATOM 142 O SLV 48 17.984 2.589 20.152 1.00 0.00 +ATOM 143 H SLV 48 17.857 3.467 19.743 1.00 0.00 +ATOM 144 H1 SLV 48 17.115 2.127 20.086 1.00 0.00 +ATOM 145 O SLV 49 11.228 15.301 12.686 1.00 0.00 +ATOM 146 H SLV 49 11.163 15.552 13.637 1.00 0.00 +ATOM 147 H1 SLV 49 11.627 14.394 12.737 1.00 0.00 +ATOM 148 O SLV 50 10.471 3.009 12.300 1.00 0.00 +ATOM 149 H SLV 50 10.905 3.886 12.360 1.00 0.00 +ATOM 150 H1 SLV 50 10.814 2.608 11.483 1.00 0.00 +ATOM 151 O SLV 51 21.133 20.489 5.556 1.00 0.00 +ATOM 152 H SLV 51 0.533 21.071 5.740 1.00 0.00 +ATOM 153 H1 SLV 51 21.302 19.689 6.084 1.00 0.00 +ATOM 154 O SLV 52 17.467 16.247 12.493 1.00 0.00 +ATOM 155 H SLV 52 17.628 15.899 13.383 1.00 0.00 +ATOM 156 H1 SLV 52 16.697 15.784 12.109 1.00 0.00 +ATOM 157 O SLV 53 5.952 0.539 17.041 1.00 0.00 +ATOM 158 H SLV 53 5.287 0.617 16.360 1.00 0.00 +ATOM 159 H1 SLV 53 6.116 1.351 17.489 1.00 0.00 +ATOM 160 O SLV 54 9.218 3.163 20.074 1.00 0.00 +ATOM 161 H SLV 54 9.290 3.828 20.775 1.00 0.00 +ATOM 162 H1 SLV 54 8.602 2.460 20.347 1.00 0.00 +ATOM 163 O SLV 55 16.730 3.885 17.519 1.00 0.00 +ATOM 164 H SLV 55 16.033 4.241 16.905 1.00 0.00 +ATOM 165 H1 SLV 55 16.997 3.041 17.066 1.00 0.00 +ATOM 166 O SLV 56 9.319 5.730 6.032 1.00 0.00 +ATOM 167 H SLV 56 8.810 6.453 6.446 1.00 0.00 +ATOM 168 H1 SLV 56 10.044 5.564 6.650 1.00 0.00 +ATOM 169 O SLV 57 19.401 2.326 12.682 1.00 0.00 +ATOM 170 H SLV 57 18.916 3.040 13.145 1.00 0.00 +ATOM 171 H1 SLV 57 18.765 1.597 12.552 1.00 0.00 +ATOM 172 O SLV 58 1.717 14.027 21.262 1.00 0.00 +ATOM 173 H SLV 58 2.580 13.677 0.183 1.00 0.00 +ATOM 174 H1 SLV 58 1.535 14.728 0.557 1.00 0.00 +ATOM 175 O SLV 59 16.286 15.564 2.182 1.00 0.00 +ATOM 176 H SLV 59 15.813 16.097 2.844 1.00 0.00 +ATOM 177 H1 SLV 59 17.233 15.539 2.429 1.00 0.00 +ATOM 178 O SLV 60 6.190 15.365 16.164 1.00 0.00 +ATOM 179 H SLV 60 5.849 14.514 16.483 1.00 0.00 +ATOM 180 H1 SLV 60 5.432 15.797 15.730 1.00 0.00 +ATOM 181 O SLV 61 11.295 1.430 6.706 1.00 0.00 +ATOM 182 H SLV 61 10.830 2.170 7.154 1.00 0.00 +ATOM 183 H1 SLV 61 10.944 0.578 7.020 1.00 0.00 +ATOM 184 O SLV 62 2.260 12.112 10.541 1.00 0.00 +ATOM 185 H SLV 62 1.949 11.731 9.691 1.00 0.00 +ATOM 186 H1 SLV 62 3.231 12.165 10.438 1.00 0.00 +ATOM 187 O SLV 63 0.438 4.526 8.038 1.00 0.00 +ATOM 188 H SLV 63 21.269 4.387 7.219 1.00 0.00 +ATOM 189 H1 SLV 63 0.572 5.494 8.091 1.00 0.00 +ATOM 190 O SLV 64 3.493 11.384 13.738 1.00 0.00 +ATOM 191 H SLV 64 2.607 10.990 13.718 1.00 0.00 +ATOM 192 H1 SLV 64 3.544 11.927 12.938 1.00 0.00 +ATOM 193 O SLV 65 11.794 5.924 13.059 1.00 0.00 +ATOM 194 H SLV 65 12.549 6.511 12.864 1.00 0.00 +ATOM 195 H1 SLV 65 11.640 6.075 14.019 1.00 0.00 +ATOM 196 O SLV 66 17.440 18.054 1.457 1.00 0.00 +ATOM 197 H SLV 66 17.452 19.021 1.303 1.00 0.00 +ATOM 198 H1 SLV 66 17.065 17.625 0.647 1.00 0.00 +ATOM 199 O SLV 67 14.951 10.184 4.283 1.00 0.00 +ATOM 200 H SLV 67 14.612 10.861 4.923 1.00 0.00 +ATOM 201 H1 SLV 67 14.332 10.469 3.569 1.00 0.00 +ATOM 202 O SLV 68 20.040 6.226 20.012 1.00 0.00 +ATOM 203 H SLV 68 20.703 5.706 19.525 1.00 0.00 +ATOM 204 H1 SLV 68 20.462 7.054 20.271 1.00 0.00 +ATOM 205 O SLV 69 16.297 5.577 19.792 1.00 0.00 +ATOM 206 H SLV 69 17.057 5.098 20.186 1.00 0.00 +ATOM 207 H1 SLV 69 16.279 5.276 18.851 1.00 0.00 +ATOM 208 O SLV 70 2.373 9.946 16.957 1.00 0.00 +ATOM 209 H SLV 70 3.182 9.842 17.477 1.00 0.00 +ATOM 210 H1 SLV 70 2.664 9.994 16.037 1.00 0.00 +ATOM 211 O SLV 71 17.450 19.256 11.484 1.00 0.00 +ATOM 212 H SLV 71 17.359 18.617 12.218 1.00 0.00 +ATOM 213 H1 SLV 71 16.602 19.230 11.039 1.00 0.00 +ATOM 214 O SLV 72 19.468 12.818 1.126 1.00 0.00 +ATOM 215 H SLV 72 18.798 12.923 0.390 1.00 0.00 +ATOM 216 H1 SLV 72 19.272 13.565 1.752 1.00 0.00 +ATOM 217 O SLV 73 1.130 9.322 10.665 1.00 0.00 +ATOM 218 H SLV 73 0.176 9.092 10.786 1.00 0.00 +ATOM 219 H1 SLV 73 1.219 10.219 11.008 1.00 0.00 +ATOM 220 O SLV 74 21.044 9.308 19.483 1.00 0.00 +ATOM 221 H SLV 74 20.396 9.781 18.911 1.00 0.00 +ATOM 222 H1 SLV 74 21.098 8.389 19.170 1.00 0.00 +ATOM 223 O SLV 75 1.351 2.411 15.649 1.00 0.00 +ATOM 224 H SLV 75 0.706 1.682 15.751 1.00 0.00 +ATOM 225 H1 SLV 75 1.654 2.418 14.715 1.00 0.00 +ATOM 226 O SLV 76 4.126 0.409 10.478 1.00 0.00 +ATOM 227 H SLV 76 4.266 1.129 9.838 1.00 0.00 +ATOM 228 H1 SLV 76 4.934 21.223 10.534 1.00 0.00 +ATOM 229 O SLV 77 15.753 6.584 16.897 1.00 0.00 +ATOM 230 H SLV 77 14.825 6.872 16.668 1.00 0.00 +ATOM 231 H1 SLV 77 16.062 7.085 17.697 1.00 0.00 +ATOM 232 O SLV 78 3.095 2.082 13.249 1.00 0.00 +ATOM 233 H SLV 78 3.528 2.144 12.377 1.00 0.00 +ATOM 234 H1 SLV 78 3.722 2.478 13.878 1.00 0.00 +ATOM 235 O SLV 79 15.940 9.821 1.224 1.00 0.00 +ATOM 236 H SLV 79 16.538 9.954 1.994 1.00 0.00 +ATOM 237 H1 SLV 79 16.473 9.294 0.576 1.00 0.00 +ATOM 238 O SLV 80 8.433 1.229 3.935 1.00 0.00 +ATOM 239 H SLV 80 9.296 1.540 4.267 1.00 0.00 +ATOM 240 H1 SLV 80 8.114 1.935 3.342 1.00 0.00 +ATOM 241 O SLV 81 12.796 10.429 2.155 1.00 0.00 +ATOM 242 H SLV 81 13.392 10.596 1.396 1.00 0.00 +ATOM 243 H1 SLV 81 12.367 11.304 2.269 1.00 0.00 +ATOM 244 O SLV 82 6.665 15.624 5.939 1.00 0.00 +ATOM 245 H SLV 82 6.837 15.057 5.153 1.00 0.00 +ATOM 246 H1 SLV 82 5.693 15.796 5.978 1.00 0.00 +ATOM 247 O SLV 83 9.259 8.423 20.718 1.00 0.00 +ATOM 248 H SLV 83 8.478 8.005 20.336 1.00 0.00 +ATOM 249 H1 SLV 83 10.069 7.919 20.506 1.00 0.00 +ATOM 250 O SLV 84 14.855 6.496 13.810 1.00 0.00 +ATOM 251 H SLV 84 14.602 7.434 13.917 1.00 0.00 +ATOM 252 H1 SLV 84 14.153 5.958 14.253 1.00 0.00 +ATOM 253 O SLV 85 13.667 16.766 7.498 1.00 0.00 +ATOM 254 H SLV 85 14.218 16.485 8.246 1.00 0.00 +ATOM 255 H1 SLV 85 12.856 17.115 7.911 1.00 0.00 +ATOM 256 O SLV 86 8.044 2.912 16.308 1.00 0.00 +ATOM 257 H SLV 86 7.738 2.280 15.633 1.00 0.00 +ATOM 258 H1 SLV 86 7.264 3.421 16.611 1.00 0.00 +ATOM 259 O SLV 87 19.670 12.556 18.588 1.00 0.00 +ATOM 260 H SLV 87 20.501 12.123 18.825 1.00 0.00 +ATOM 261 H1 SLV 87 19.655 13.420 18.995 1.00 0.00 +ATOM 262 O SLV 88 18.934 5.901 6.509 1.00 0.00 +ATOM 263 H SLV 88 18.348 5.668 7.245 1.00 0.00 +ATOM 264 H1 SLV 88 18.407 6.444 5.881 1.00 0.00 +ATOM 265 O SLV 89 11.275 6.699 9.826 1.00 0.00 +ATOM 266 H SLV 89 11.016 5.862 10.240 1.00 0.00 +ATOM 267 H1 SLV 89 11.610 7.291 10.528 1.00 0.00 +ATOM 268 O SLV 90 4.098 8.873 8.746 1.00 0.00 +ATOM 269 H SLV 90 4.324 9.571 8.112 1.00 0.00 +ATOM 270 H1 SLV 90 3.121 8.863 8.819 1.00 0.00 +ATOM 271 O SLV 91 6.716 12.455 14.056 1.00 0.00 +ATOM 272 H SLV 91 7.234 11.641 13.988 1.00 0.00 +ATOM 273 H1 SLV 91 6.903 12.983 13.260 1.00 0.00 +ATOM 274 O SLV 92 5.924 3.012 19.295 1.00 0.00 +ATOM 275 H SLV 92 5.731 3.249 20.237 1.00 0.00 +ATOM 276 H1 SLV 92 5.168 3.376 18.790 1.00 0.00 +ATOM 277 O SLV 93 7.407 12.835 1.460 1.00 0.00 +ATOM 278 H SLV 93 7.135 12.179 0.788 1.00 0.00 +ATOM 279 H1 SLV 93 8.350 12.998 1.307 1.00 0.00 +ATOM 280 O SLV 94 0.316 13.389 2.914 1.00 0.00 +ATOM 281 H SLV 94 0.076 13.183 2.002 1.00 0.00 +ATOM 282 H1 SLV 94 21.192 14.201 3.149 1.00 0.00 +ATOM 283 O SLV 95 11.740 10.960 13.151 1.00 0.00 +ATOM 284 H SLV 95 10.800 11.292 13.240 1.00 0.00 +ATOM 285 H1 SLV 95 12.278 11.607 13.643 1.00 0.00 +ATOM 286 O SLV 96 0.343 18.748 18.214 1.00 0.00 +ATOM 287 H SLV 96 0.080 18.062 18.849 1.00 0.00 +ATOM 288 H1 SLV 96 21.001 18.812 17.530 1.00 0.00 +ATOM 289 O SLV 97 7.130 16.885 12.508 1.00 0.00 +ATOM 290 H SLV 97 7.544 16.725 13.362 1.00 0.00 +ATOM 291 H1 SLV 97 7.234 17.839 12.312 1.00 0.00 +ATOM 292 O SLV 98 17.766 7.290 0.636 1.00 0.00 +ATOM 293 H SLV 98 16.918 7.209 0.186 1.00 0.00 +ATOM 294 H1 SLV 98 18.367 6.634 0.236 1.00 0.00 +ATOM 295 O SLV 99 20.832 1.806 8.986 1.00 0.00 +ATOM 296 H SLV 99 19.852 1.730 8.913 1.00 0.00 +ATOM 297 H1 SLV 99 21.133 1.098 9.593 1.00 0.00 +ATOM 298 O SLV 100 19.676 10.231 3.618 1.00 0.00 +ATOM 299 H SLV 100 19.333 9.499 3.051 1.00 0.00 +ATOM 300 H1 SLV 100 20.074 10.911 3.134 1.00 0.00 +ATOM 301 C URA 101 20.332 18.600 8.493 1.00 0.00 +ATOM 302 O URA 101 20.186 18.162 7.374 1.00 0.00 +ATOM 303 N URA 101 20.908 19.837 8.672 1.00 0.00 +ATOM 304 N1 URA 101 19.419 18.240 9.468 1.00 0.00 +ATOM 305 H URA 101 20.715 20.483 7.915 1.00 0.00 +ATOM 306 H1 URA 101 20.931 20.239 9.590 1.00 0.00 +ATOM 307 H2 URA 101 18.887 17.391 9.405 1.00 0.00 +ATOM 308 H3 URA 101 19.168 18.947 10.135 1.00 0.00 +ATOM 309 C URA 102 19.641 16.242 4.149 1.00 0.00 +ATOM 310 O URA 102 19.185 15.424 3.378 1.00 0.00 +ATOM 311 N URA 102 19.025 17.482 4.083 1.00 0.00 +ATOM 312 N1 URA 102 19.575 15.786 5.434 1.00 0.00 +ATOM 313 H URA 102 19.168 18.261 4.712 1.00 0.00 +ATOM 314 H1 URA 102 18.388 17.583 3.304 1.00 0.00 +ATOM 315 H2 URA 102 19.254 14.812 5.533 1.00 0.00 +ATOM 316 H3 URA 102 20.240 16.192 6.057 1.00 0.00 +ATOM 317 C URA 103 15.213 7.465 7.573 1.00 0.00 +ATOM 318 O URA 103 15.905 6.872 8.418 1.00 0.00 +ATOM 319 N URA 103 13.860 7.412 7.773 1.00 0.00 +ATOM 320 N1 URA 103 15.756 8.516 6.815 1.00 0.00 +ATOM 321 H URA 103 13.569 6.727 8.461 1.00 0.00 +ATOM 322 H1 URA 103 13.319 8.261 7.590 1.00 0.00 +ATOM 323 H2 URA 103 16.753 8.640 6.662 1.00 0.00 +ATOM 324 H3 URA 103 15.135 9.267 6.547 1.00 0.00 +ATOM 325 C URA 104 14.563 3.981 9.849 1.00 0.00 +ATOM 326 O URA 104 13.841 3.115 10.321 1.00 0.00 +ATOM 327 N URA 104 14.516 5.259 10.416 1.00 0.00 +ATOM 328 N1 URA 104 14.904 3.855 8.523 1.00 0.00 +ATOM 329 H URA 104 14.056 5.449 11.293 1.00 0.00 +ATOM 330 H1 URA 104 15.135 5.931 10.068 1.00 0.00 +ATOM 331 H2 URA 104 14.783 2.969 8.101 1.00 0.00 +ATOM 332 H3 URA 104 15.222 4.649 8.008 1.00 0.00 +ATOM 333 C URA 105 8.758 12.123 7.095 1.00 0.00 +ATOM 334 O URA 105 8.875 10.954 6.828 1.00 0.00 +ATOM 335 N URA 105 7.439 12.459 7.317 1.00 0.00 +ATOM 336 N1 URA 105 9.662 13.047 6.688 1.00 0.00 +ATOM 337 H URA 105 6.718 11.764 7.470 1.00 0.00 +ATOM 338 H1 URA 105 7.146 13.384 7.070 1.00 0.00 +ATOM 339 H2 URA 105 10.529 12.759 6.305 1.00 0.00 +ATOM 340 H3 URA 105 9.189 13.893 6.368 1.00 0.00 +ATOM 341 C URA 106 15.685 2.432 2.206 1.00 0.00 +ATOM 342 O URA 106 16.241 3.462 1.839 1.00 0.00 +ATOM 343 N URA 106 14.324 2.470 2.562 1.00 0.00 +ATOM 344 N1 URA 106 16.463 1.588 3.023 1.00 0.00 +ATOM 345 H URA 106 13.770 3.308 2.720 1.00 0.00 +ATOM 346 H1 URA 106 14.015 1.604 2.968 1.00 0.00 +ATOM 347 H2 URA 106 17.416 1.897 3.220 1.00 0.00 +ATOM 348 H3 URA 106 15.988 0.861 3.556 1.00 0.00 +ATOM 349 C URA 107 13.498 3.500 15.806 1.00 0.00 +ATOM 350 O URA 107 13.199 4.691 15.599 1.00 0.00 +ATOM 351 N URA 107 12.709 2.515 15.151 1.00 0.00 +ATOM 352 N1 URA 107 13.940 3.103 17.075 1.00 0.00 +ATOM 353 H URA 107 12.154 2.837 14.365 1.00 0.00 +ATOM 354 H1 URA 107 12.492 1.629 15.600 1.00 0.00 +ATOM 355 H2 URA 107 14.099 3.795 17.798 1.00 0.00 +ATOM 356 H3 URA 107 13.955 2.127 17.319 1.00 0.00 +ATOM 357 C URA 108 1.056 12.335 6.954 1.00 0.00 +ATOM 358 O URA 108 1.762 11.781 7.835 1.00 0.00 +ATOM 359 N URA 108 1.717 13.162 6.079 1.00 0.00 +ATOM 360 N1 URA 108 21.225 11.795 6.494 1.00 0.00 +ATOM 361 H URA 108 2.697 13.323 6.257 1.00 0.00 +ATOM 362 H1 URA 108 1.334 13.578 5.249 1.00 0.00 +ATOM 363 H2 URA 108 20.851 10.920 6.817 1.00 0.00 +ATOM 364 H3 URA 108 20.599 12.421 6.021 1.00 0.00 +ATOM 365 C URA 109 4.022 4.810 16.762 1.00 0.00 +ATOM 366 O URA 109 4.603 4.055 15.974 1.00 0.00 +ATOM 367 N URA 109 3.164 4.250 17.678 1.00 0.00 +ATOM 368 N1 URA 109 4.536 6.065 17.173 1.00 0.00 +ATOM 369 H URA 109 2.971 3.270 17.483 1.00 0.00 +ATOM 370 H1 URA 109 2.683 4.853 18.348 1.00 0.00 +ATOM 371 H2 URA 109 5.272 6.426 16.630 1.00 0.00 +ATOM 372 H3 URA 109 4.047 6.738 17.793 1.00 0.00 +ATOM 373 N AMK 110 10.616 18.739 8.226 1.00 0.00 +ATOM 374 H AMK 110 10.185 18.023 7.636 1.00 0.00 +ATOM 375 H1 AMK 110 11.423 18.311 8.651 1.00 0.00 +ATOM 376 H2 AMK 110 9.891 18.951 8.922 1.00 0.00 +ATOM 377 N AMK 111 12.873 20.582 16.165 1.00 0.00 +ATOM 378 H AMK 111 13.549 20.263 15.464 1.00 0.00 +ATOM 379 H1 AMK 111 11.930 20.495 15.750 1.00 0.00 +ATOM 380 H2 AMK 111 13.009 0.221 16.334 1.00 0.00 +ATOM 381 N AMK 112 1.744 10.462 0.569 1.00 0.00 +ATOM 382 H AMK 112 2.398 9.675 0.693 1.00 0.00 +ATOM 383 H1 AMK 112 1.130 10.208 21.132 1.00 0.00 +ATOM 384 H2 AMK 112 2.316 11.224 0.203 1.00 0.00 +ATOM 385 N AMK 113 4.812 15.379 0.464 1.00 0.00 +ATOM 386 H AMK 113 4.600 16.373 0.744 1.00 0.00 +ATOM 387 H1 AMK 113 5.632 15.098 1.030 1.00 0.00 +ATOM 388 H2 AMK 113 5.197 15.337 20.877 1.00 0.00 +ATOM 389 N AMK 114 12.002 14.665 5.182 1.00 0.00 +ATOM 390 H AMK 114 12.540 15.409 5.630 1.00 0.00 +ATOM 391 H1 AMK 114 11.160 15.097 4.803 1.00 0.00 +ATOM 392 H2 AMK 114 11.748 14.049 5.975 1.00 0.00 +ATOM 393 N AMK 115 0.592 5.461 0.923 1.00 0.00 +ATOM 394 H AMK 115 21.209 6.179 0.846 1.00 0.00 +ATOM 395 H1 AMK 115 0.148 4.594 0.607 1.00 0.00 +ATOM 396 H2 AMK 115 0.803 5.342 1.919 1.00 0.00 +ATOM 397 N AMK 116 18.603 8.660 16.968 1.00 0.00 +ATOM 398 H AMK 116 17.770 8.558 17.506 1.00 0.00 +ATOM 399 H1 AMK 116 18.752 9.644 16.767 1.00 0.00 +ATOM 400 H2 AMK 116 18.387 8.307 16.049 1.00 0.00 +ATOM 401 N AMK 117 7.824 6.510 16.088 1.00 0.00 +ATOM 402 H AMK 117 7.352 7.407 15.931 1.00 0.00 +ATOM 403 H1 AMK 117 7.625 5.973 15.242 1.00 0.00 +ATOM 404 H2 AMK 117 7.189 6.020 16.701 1.00 0.00 +ATOM 405 N AMK 118 20.338 15.826 17.512 1.00 0.00 +ATOM 406 H AMK 118 20.846 16.266 16.773 1.00 0.00 +ATOM 407 H1 AMK 118 20.952 15.793 18.305 1.00 0.00 +ATOM 408 H2 AMK 118 20.134 14.889 17.205 1.00 0.00 +ATOM 409 N AMK 119 0.527 4.162 13.025 1.00 0.00 +ATOM 410 H AMK 119 20.911 3.969 12.785 1.00 0.00 +ATOM 411 H1 AMK 119 0.920 4.637 12.216 1.00 0.00 +ATOM 412 H2 AMK 119 0.973 3.247 13.090 1.00 0.00 +ATOM 413 N AMK 120 13.236 20.196 6.031 1.00 0.00 +ATOM 414 H AMK 120 12.780 21.032 6.429 1.00 0.00 +ATOM 415 H1 AMK 120 12.510 19.456 5.904 1.00 0.00 +ATOM 416 H2 AMK 120 13.964 19.831 6.641 1.00 0.00 +ATOM 417 N AMK 121 13.942 19.004 2.886 1.00 0.00 +ATOM 418 H AMK 121 14.275 19.250 3.805 1.00 0.00 +ATOM 419 H1 AMK 121 13.023 18.584 3.034 1.00 0.00 +ATOM 420 H2 AMK 121 14.565 18.332 2.413 1.00 0.00 +ATOM 421 N AMK 122 6.370 9.465 1.180 1.00 0.00 +ATOM 422 H AMK 122 6.194 9.697 2.166 1.00 0.00 +ATOM 423 H1 AMK 122 6.046 8.509 0.972 1.00 0.00 +ATOM 424 H2 AMK 122 7.381 9.435 0.990 1.00 0.00 +ATOM 425 N AMK 123 5.225 9.201 4.142 1.00 0.00 +ATOM 426 H AMK 123 4.699 8.859 4.958 1.00 0.00 +ATOM 427 H1 AMK 123 4.582 9.696 3.523 1.00 0.00 +ATOM 428 H2 AMK 123 5.577 8.389 3.640 1.00 0.00 +ATOM 429 N AMK 124 17.221 5.983 3.338 1.00 0.00 +ATOM 430 H AMK 124 17.406 5.023 3.022 1.00 0.00 +ATOM 431 H1 AMK 124 16.223 6.057 3.497 1.00 0.00 +ATOM 432 H2 AMK 124 17.341 6.534 2.477 1.00 0.00 +TER +ENDMDL +REMARK GENERATED BY TRJCONV +TITLE system t= 5.00000 step= 10000 +REMARK THIS IS A SIMULATION BOX +CRYST1 21.353 21.353 21.353 90.00 90.00 90.00 P 1 1 +MODEL 21 +ATOM 1 O SLV 1 3.031 12.329 19.343 1.00 0.00 +ATOM 2 H SLV 1 2.062 12.297 19.389 1.00 0.00 +ATOM 3 H1 SLV 1 3.386 12.518 20.251 1.00 0.00 +ATOM 4 O SLV 2 5.137 20.272 4.162 1.00 0.00 +ATOM 5 H SLV 2 5.920 20.141 3.606 1.00 0.00 +ATOM 6 H1 SLV 2 4.465 19.609 3.905 1.00 0.00 +ATOM 7 O SLV 3 17.210 14.800 6.993 1.00 0.00 +ATOM 8 H SLV 3 17.161 14.552 7.929 1.00 0.00 +ATOM 9 H1 SLV 3 16.699 14.186 6.433 1.00 0.00 +ATOM 10 O SLV 4 9.284 11.820 1.181 1.00 0.00 +ATOM 11 H SLV 4 9.921 11.566 1.877 1.00 0.00 +ATOM 12 H1 SLV 4 8.666 11.061 1.192 1.00 0.00 +ATOM 13 O SLV 5 11.191 2.903 1.923 1.00 0.00 +ATOM 14 H SLV 5 10.961 3.381 2.734 1.00 0.00 +ATOM 15 H1 SLV 5 11.038 3.597 1.247 1.00 0.00 +ATOM 16 O SLV 6 19.589 3.578 4.061 1.00 0.00 +ATOM 17 H SLV 6 20.272 4.058 4.548 1.00 0.00 +ATOM 18 H1 SLV 6 19.620 3.823 3.113 1.00 0.00 +ATOM 19 O SLV 7 6.773 1.947 13.308 1.00 0.00 +ATOM 20 H SLV 7 7.043 1.027 13.477 1.00 0.00 +ATOM 21 H1 SLV 7 7.050 2.061 12.386 1.00 0.00 +ATOM 22 O SLV 8 3.222 15.600 12.173 1.00 0.00 +ATOM 23 H SLV 8 3.832 15.200 12.825 1.00 0.00 +ATOM 24 H1 SLV 8 2.514 14.972 11.949 1.00 0.00 +ATOM 25 O SLV 9 0.007 5.945 15.170 1.00 0.00 +ATOM 26 H SLV 9 20.781 5.404 15.752 1.00 0.00 +ATOM 27 H1 SLV 9 0.206 5.403 14.392 1.00 0.00 +ATOM 28 O SLV 10 16.651 8.855 9.835 1.00 0.00 +ATOM 29 H SLV 10 16.323 7.978 9.568 1.00 0.00 +ATOM 30 H1 SLV 10 15.884 9.376 10.113 1.00 0.00 +ATOM 31 O SLV 11 16.098 16.665 3.954 1.00 0.00 +ATOM 32 H SLV 11 16.608 17.056 4.688 1.00 0.00 +ATOM 33 H1 SLV 11 16.543 15.846 3.709 1.00 0.00 +ATOM 34 O SLV 12 16.649 12.590 21.238 1.00 0.00 +ATOM 35 H SLV 12 15.968 13.207 21.005 1.00 0.00 +ATOM 36 H1 SLV 12 17.461 12.938 0.257 1.00 0.00 +ATOM 37 O SLV 13 13.128 11.574 16.885 1.00 0.00 +ATOM 38 H SLV 13 14.000 11.780 16.524 1.00 0.00 +ATOM 39 H1 SLV 13 12.790 10.855 16.308 1.00 0.00 +ATOM 40 O SLV 14 7.249 3.582 1.262 1.00 0.00 +ATOM 41 H SLV 14 6.505 4.034 0.854 1.00 0.00 +ATOM 42 H1 SLV 14 6.999 2.663 1.436 1.00 0.00 +ATOM 43 O SLV 15 16.077 13.591 4.258 1.00 0.00 +ATOM 44 H SLV 15 16.479 14.177 3.608 1.00 0.00 +ATOM 45 H1 SLV 15 16.135 12.728 3.849 1.00 0.00 +ATOM 46 O SLV 16 14.237 12.063 9.438 1.00 0.00 +ATOM 47 H SLV 16 13.776 12.534 10.148 1.00 0.00 +ATOM 48 H1 SLV 16 14.354 11.137 9.692 1.00 0.00 +ATOM 49 O SLV 17 20.381 1.357 0.451 1.00 0.00 +ATOM 50 H SLV 17 21.349 1.371 0.610 1.00 0.00 +ATOM 51 H1 SLV 17 20.192 1.606 20.866 1.00 0.00 +ATOM 52 O SLV 18 13.199 8.904 19.257 1.00 0.00 +ATOM 53 H SLV 18 13.549 9.800 19.415 1.00 0.00 +ATOM 54 H1 SLV 18 13.913 8.431 18.802 1.00 0.00 +ATOM 55 O SLV 19 5.443 9.499 18.418 1.00 0.00 +ATOM 56 H SLV 19 6.199 10.089 18.404 1.00 0.00 +ATOM 57 H1 SLV 19 4.718 10.077 18.173 1.00 0.00 +ATOM 58 O SLV 20 19.609 12.473 13.704 1.00 0.00 +ATOM 59 H SLV 20 19.284 11.847 13.034 1.00 0.00 +ATOM 60 H1 SLV 20 19.988 11.907 14.396 1.00 0.00 +ATOM 61 O SLV 21 6.332 10.198 15.447 1.00 0.00 +ATOM 62 H SLV 21 7.293 10.199 15.570 1.00 0.00 +ATOM 63 H1 SLV 21 6.011 10.695 16.227 1.00 0.00 +ATOM 64 O SLV 22 14.356 18.382 19.658 1.00 0.00 +ATOM 65 H SLV 22 13.727 18.089 20.345 1.00 0.00 +ATOM 66 H1 SLV 22 13.974 19.205 19.280 1.00 0.00 +ATOM 67 O SLV 23 17.643 13.280 10.631 1.00 0.00 +ATOM 68 H SLV 23 17.472 12.862 9.744 1.00 0.00 +ATOM 69 H1 SLV 23 18.595 13.100 10.806 1.00 0.00 +ATOM 70 O SLV 24 4.869 13.263 4.322 1.00 0.00 +ATOM 71 H SLV 24 4.023 13.461 4.730 1.00 0.00 +ATOM 72 H1 SLV 24 5.195 13.933 3.699 1.00 0.00 +ATOM 73 O SLV 25 14.505 6.992 1.434 1.00 0.00 +ATOM 74 H SLV 25 13.901 6.709 0.753 1.00 0.00 +ATOM 75 H1 SLV 25 14.173 7.783 1.889 1.00 0.00 +ATOM 76 O SLV 26 10.165 9.002 16.813 1.00 0.00 +ATOM 77 H SLV 26 11.084 8.765 16.604 1.00 0.00 +ATOM 78 H1 SLV 26 9.545 8.476 16.320 1.00 0.00 +ATOM 79 O SLV 27 3.278 18.105 18.330 1.00 0.00 +ATOM 80 H SLV 27 4.024 18.519 18.789 1.00 0.00 +ATOM 81 H1 SLV 27 2.509 18.682 18.495 1.00 0.00 +ATOM 82 O SLV 28 13.163 16.520 14.865 1.00 0.00 +ATOM 83 H SLV 28 13.865 16.719 15.516 1.00 0.00 +ATOM 84 H1 SLV 28 13.509 16.743 13.983 1.00 0.00 +ATOM 85 O SLV 29 19.681 19.706 20.905 1.00 0.00 +ATOM 86 H SLV 29 20.426 19.232 20.504 1.00 0.00 +ATOM 87 H1 SLV 29 19.335 20.217 20.168 1.00 0.00 +ATOM 88 O SLV 30 17.236 4.690 14.724 1.00 0.00 +ATOM 89 H SLV 30 17.447 4.629 15.677 1.00 0.00 +ATOM 90 H1 SLV 30 18.014 5.165 14.452 1.00 0.00 +ATOM 91 O SLV 31 12.178 15.082 8.814 1.00 0.00 +ATOM 92 H SLV 31 12.634 15.928 8.963 1.00 0.00 +ATOM 93 H1 SLV 31 12.795 14.499 8.323 1.00 0.00 +ATOM 94 O SLV 32 19.013 10.236 12.117 1.00 0.00 +ATOM 95 H SLV 32 18.675 10.054 11.227 1.00 0.00 +ATOM 96 H1 SLV 32 18.819 9.456 12.670 1.00 0.00 +ATOM 97 O SLV 33 3.516 7.105 20.863 1.00 0.00 +ATOM 98 H SLV 33 2.994 6.827 0.299 1.00 0.00 +ATOM 99 H1 SLV 33 3.830 6.273 20.472 1.00 0.00 +ATOM 100 O SLV 34 3.182 17.125 3.540 1.00 0.00 +ATOM 101 H SLV 34 2.838 16.674 4.359 1.00 0.00 +ATOM 102 H1 SLV 34 4.077 17.484 3.738 1.00 0.00 +ATOM 103 O SLV 35 11.970 8.844 8.209 1.00 0.00 +ATOM 104 H SLV 35 11.462 8.578 8.998 1.00 0.00 +ATOM 105 H1 SLV 35 11.420 9.426 7.653 1.00 0.00 +ATOM 106 O SLV 36 20.224 6.983 3.176 1.00 0.00 +ATOM 107 H SLV 36 19.272 6.839 3.243 1.00 0.00 +ATOM 108 H1 SLV 36 20.332 7.152 2.231 1.00 0.00 +ATOM 109 O SLV 37 7.932 5.735 19.002 1.00 0.00 +ATOM 110 H SLV 37 8.846 6.055 18.873 1.00 0.00 +ATOM 111 H1 SLV 37 7.455 6.553 19.250 1.00 0.00 +ATOM 112 O SLV 38 9.111 1.184 0.541 1.00 0.00 +ATOM 113 H SLV 38 8.836 1.240 1.442 1.00 0.00 +ATOM 114 H1 SLV 38 9.832 1.817 0.542 1.00 0.00 +ATOM 115 O SLV 39 7.404 11.932 18.908 1.00 0.00 +ATOM 116 H SLV 39 6.607 12.413 19.196 1.00 0.00 +ATOM 117 H1 SLV 39 8.126 12.390 19.390 1.00 0.00 +ATOM 118 O SLV 40 0.751 13.373 15.478 1.00 0.00 +ATOM 119 H SLV 40 1.188 12.902 14.758 1.00 0.00 +ATOM 120 H1 SLV 40 0.699 12.662 16.134 1.00 0.00 +ATOM 121 O SLV 41 12.678 0.807 10.463 1.00 0.00 +ATOM 122 H SLV 41 12.815 21.247 10.718 1.00 0.00 +ATOM 123 H1 SLV 41 13.531 1.254 10.725 1.00 0.00 +ATOM 124 O SLV 42 9.650 14.519 16.289 1.00 0.00 +ATOM 125 H SLV 42 10.197 13.712 16.275 1.00 0.00 +ATOM 126 H1 SLV 42 8.759 14.256 16.547 1.00 0.00 +ATOM 127 O SLV 43 6.322 0.970 6.967 1.00 0.00 +ATOM 128 H SLV 43 5.849 1.818 6.903 1.00 0.00 +ATOM 129 H1 SLV 43 6.210 0.551 6.084 1.00 0.00 +ATOM 130 O SLV 44 15.060 13.978 18.003 1.00 0.00 +ATOM 131 H SLV 44 15.035 14.878 18.379 1.00 0.00 +ATOM 132 H1 SLV 44 15.045 13.367 18.760 1.00 0.00 +ATOM 133 O SLV 45 2.378 0.887 6.735 1.00 0.00 +ATOM 134 H SLV 45 3.262 1.293 6.788 1.00 0.00 +ATOM 135 H1 SLV 45 1.939 1.441 6.077 1.00 0.00 +ATOM 136 O SLV 46 1.568 15.834 8.076 1.00 0.00 +ATOM 137 H SLV 46 1.496 15.302 7.268 1.00 0.00 +ATOM 138 H1 SLV 46 1.064 15.358 8.765 1.00 0.00 +ATOM 139 O SLV 47 2.309 0.020 18.252 1.00 0.00 +ATOM 140 H SLV 47 1.332 0.176 18.217 1.00 0.00 +ATOM 141 H1 SLV 47 2.652 0.140 17.348 1.00 0.00 +ATOM 142 O SLV 48 18.398 1.984 19.874 1.00 0.00 +ATOM 143 H SLV 48 18.367 1.028 19.848 1.00 0.00 +ATOM 144 H1 SLV 48 18.322 2.246 20.800 1.00 0.00 +ATOM 145 O SLV 49 9.679 15.347 11.982 1.00 0.00 +ATOM 146 H SLV 49 10.178 15.418 12.813 1.00 0.00 +ATOM 147 H1 SLV 49 8.961 14.680 12.090 1.00 0.00 +ATOM 148 O SLV 50 9.273 3.690 11.551 1.00 0.00 +ATOM 149 H SLV 50 8.577 3.343 12.133 1.00 0.00 +ATOM 150 H1 SLV 50 9.954 3.004 11.523 1.00 0.00 +ATOM 151 O SLV 51 0.062 20.408 5.162 1.00 0.00 +ATOM 152 H SLV 51 0.896 20.833 5.432 1.00 0.00 +ATOM 153 H1 SLV 51 21.131 19.845 5.897 1.00 0.00 +ATOM 154 O SLV 52 16.494 16.253 11.930 1.00 0.00 +ATOM 155 H SLV 52 17.335 16.598 11.593 1.00 0.00 +ATOM 156 H1 SLV 52 16.607 15.284 12.019 1.00 0.00 +ATOM 157 O SLV 53 4.434 0.031 15.490 1.00 0.00 +ATOM 158 H SLV 53 5.139 0.436 14.981 1.00 0.00 +ATOM 159 H1 SLV 53 4.739 20.954 16.287 1.00 0.00 +ATOM 160 O SLV 54 10.528 2.839 19.484 1.00 0.00 +ATOM 161 H SLV 54 11.222 3.030 18.825 1.00 0.00 +ATOM 162 H1 SLV 54 10.082 2.027 19.174 1.00 0.00 +ATOM 163 O SLV 55 19.720 4.070 17.052 1.00 0.00 +ATOM 164 H SLV 55 19.078 4.655 17.477 1.00 0.00 +ATOM 165 H1 SLV 55 20.596 4.334 17.367 1.00 0.00 +ATOM 166 O SLV 56 9.414 6.578 5.505 1.00 0.00 +ATOM 167 H SLV 56 8.503 6.245 5.667 1.00 0.00 +ATOM 168 H1 SLV 56 9.418 7.516 5.780 1.00 0.00 +ATOM 169 O SLV 57 18.482 2.964 12.229 1.00 0.00 +ATOM 170 H SLV 57 17.596 2.581 12.345 1.00 0.00 +ATOM 171 H1 SLV 57 18.741 3.183 13.141 1.00 0.00 +ATOM 172 O SLV 58 1.210 13.208 0.603 1.00 0.00 +ATOM 173 H SLV 58 0.465 13.565 0.102 1.00 0.00 +ATOM 174 H1 SLV 58 0.977 12.300 0.858 1.00 0.00 +ATOM 175 O SLV 59 16.870 15.396 0.689 1.00 0.00 +ATOM 176 H SLV 59 16.515 16.308 0.610 1.00 0.00 +ATOM 177 H1 SLV 59 16.563 15.101 1.568 1.00 0.00 +ATOM 178 O SLV 60 6.083 15.766 15.795 1.00 0.00 +ATOM 179 H SLV 60 6.506 16.562 15.424 1.00 0.00 +ATOM 180 H1 SLV 60 6.771 15.273 16.290 1.00 0.00 +ATOM 181 O SLV 61 10.379 2.042 7.837 1.00 0.00 +ATOM 182 H SLV 61 11.182 2.616 7.844 1.00 0.00 +ATOM 183 H1 SLV 61 9.998 2.155 8.727 1.00 0.00 +ATOM 184 O SLV 62 3.267 12.393 10.641 1.00 0.00 +ATOM 185 H SLV 62 2.617 11.794 10.247 1.00 0.00 +ATOM 186 H1 SLV 62 3.951 12.579 9.979 1.00 0.00 +ATOM 187 O SLV 63 21.308 4.076 6.635 1.00 0.00 +ATOM 188 H SLV 63 21.160 4.277 7.574 1.00 0.00 +ATOM 189 H1 SLV 63 0.895 4.237 6.436 1.00 0.00 +ATOM 190 O SLV 64 2.504 11.028 13.723 1.00 0.00 +ATOM 191 H SLV 64 2.368 10.140 13.338 1.00 0.00 +ATOM 192 H1 SLV 64 2.646 11.646 12.981 1.00 0.00 +ATOM 193 O SLV 65 12.030 4.696 13.231 1.00 0.00 +ATOM 194 H SLV 65 12.682 4.720 13.965 1.00 0.00 +ATOM 195 H1 SLV 65 12.482 4.278 12.467 1.00 0.00 +ATOM 196 O SLV 66 16.947 18.254 1.468 1.00 0.00 +ATOM 197 H SLV 66 17.289 18.528 0.609 1.00 0.00 +ATOM 198 H1 SLV 66 16.055 18.627 1.519 1.00 0.00 +ATOM 199 O SLV 67 14.573 9.590 4.401 1.00 0.00 +ATOM 200 H SLV 67 14.345 10.098 3.565 1.00 0.00 +ATOM 201 H1 SLV 67 15.592 9.458 4.292 1.00 0.00 +ATOM 202 O SLV 68 17.974 5.141 20.032 1.00 0.00 +ATOM 203 H SLV 68 17.595 6.017 20.216 1.00 0.00 +ATOM 204 H1 SLV 68 18.377 4.863 20.863 1.00 0.00 +ATOM 205 O SLV 69 14.997 4.345 20.489 1.00 0.00 +ATOM 206 H SLV 69 15.233 5.237 20.153 1.00 0.00 +ATOM 207 H1 SLV 69 15.725 3.987 21.062 1.00 0.00 +ATOM 208 O SLV 70 2.088 9.958 17.015 1.00 0.00 +ATOM 209 H SLV 70 2.732 10.060 16.284 1.00 0.00 +ATOM 210 H1 SLV 70 2.067 10.848 17.397 1.00 0.00 +ATOM 211 O SLV 71 17.140 19.820 11.356 1.00 0.00 +ATOM 212 H SLV 71 16.199 19.577 11.475 1.00 0.00 +ATOM 213 H1 SLV 71 17.642 18.989 11.334 1.00 0.00 +ATOM 214 O SLV 72 19.493 13.654 1.727 1.00 0.00 +ATOM 215 H SLV 72 19.098 14.539 1.570 1.00 0.00 +ATOM 216 H1 SLV 72 19.146 13.292 2.553 1.00 0.00 +ATOM 217 O SLV 73 0.290 8.770 11.115 1.00 0.00 +ATOM 218 H SLV 73 0.845 8.953 10.316 1.00 0.00 +ATOM 219 H1 SLV 73 0.104 9.660 11.466 1.00 0.00 +ATOM 220 O SLV 74 21.109 10.233 19.830 1.00 0.00 +ATOM 221 H SLV 74 20.210 10.054 19.446 1.00 0.00 +ATOM 222 H1 SLV 74 0.359 9.950 19.117 1.00 0.00 +ATOM 223 O SLV 75 1.889 2.449 16.094 1.00 0.00 +ATOM 224 H SLV 75 2.660 2.419 15.485 1.00 0.00 +ATOM 225 H1 SLV 75 2.185 2.091 16.959 1.00 0.00 +ATOM 226 O SLV 76 4.872 20.120 9.288 1.00 0.00 +ATOM 227 H SLV 76 4.922 20.096 8.317 1.00 0.00 +ATOM 228 H1 SLV 76 3.989 19.817 9.551 1.00 0.00 +ATOM 229 O SLV 77 14.618 6.458 17.335 1.00 0.00 +ATOM 230 H SLV 77 13.792 6.244 17.815 1.00 0.00 +ATOM 231 H1 SLV 77 14.324 6.398 16.399 1.00 0.00 +ATOM 232 O SLV 78 3.293 1.172 13.276 1.00 0.00 +ATOM 233 H SLV 78 2.814 0.329 13.362 1.00 0.00 +ATOM 234 H1 SLV 78 3.613 1.353 14.179 1.00 0.00 +ATOM 235 O SLV 79 15.342 9.758 0.878 1.00 0.00 +ATOM 236 H SLV 79 15.810 10.496 0.451 1.00 0.00 +ATOM 237 H1 SLV 79 15.304 9.107 0.150 1.00 0.00 +ATOM 238 O SLV 80 8.933 1.156 4.078 1.00 0.00 +ATOM 239 H SLV 80 8.690 1.675 4.855 1.00 0.00 +ATOM 240 H1 SLV 80 8.548 0.284 4.252 1.00 0.00 +ATOM 241 O SLV 81 11.920 10.484 1.160 1.00 0.00 +ATOM 242 H SLV 81 12.795 10.079 1.069 1.00 0.00 +ATOM 243 H1 SLV 81 11.311 9.724 1.159 1.00 0.00 +ATOM 244 O SLV 82 7.930 15.341 5.631 1.00 0.00 +ATOM 245 H SLV 82 6.984 15.525 5.749 1.00 0.00 +ATOM 246 H1 SLV 82 8.346 15.788 6.386 1.00 0.00 +ATOM 247 O SLV 83 10.285 8.104 20.849 1.00 0.00 +ATOM 248 H SLV 83 9.614 7.448 20.545 1.00 0.00 +ATOM 249 H1 SLV 83 10.488 8.714 20.086 1.00 0.00 +ATOM 250 O SLV 84 15.308 6.663 14.170 1.00 0.00 +ATOM 251 H SLV 84 15.323 6.041 14.928 1.00 0.00 +ATOM 252 H1 SLV 84 14.405 6.535 13.823 1.00 0.00 +ATOM 253 O SLV 85 15.295 17.065 6.911 1.00 0.00 +ATOM 254 H SLV 85 15.203 17.669 6.158 1.00 0.00 +ATOM 255 H1 SLV 85 15.666 16.232 6.558 1.00 0.00 +ATOM 256 O SLV 86 7.897 3.181 15.937 1.00 0.00 +ATOM 257 H SLV 86 7.021 2.948 15.577 1.00 0.00 +ATOM 258 H1 SLV 86 7.692 3.827 16.642 1.00 0.00 +ATOM 259 O SLV 87 18.763 12.805 19.029 1.00 0.00 +ATOM 260 H SLV 87 17.814 12.533 18.897 1.00 0.00 +ATOM 261 H1 SLV 87 18.881 12.908 20.001 1.00 0.00 +ATOM 262 O SLV 88 19.489 7.586 6.790 1.00 0.00 +ATOM 263 H SLV 88 19.279 6.656 6.965 1.00 0.00 +ATOM 264 H1 SLV 88 20.096 7.561 6.019 1.00 0.00 +ATOM 265 O SLV 89 9.721 6.290 9.626 1.00 0.00 +ATOM 266 H SLV 89 9.707 6.177 8.664 1.00 0.00 +ATOM 267 H1 SLV 89 9.360 5.450 9.995 1.00 0.00 +ATOM 268 O SLV 90 3.258 9.732 8.179 1.00 0.00 +ATOM 269 H SLV 90 2.553 9.566 7.535 1.00 0.00 +ATOM 270 H1 SLV 90 3.574 8.851 8.453 1.00 0.00 +ATOM 271 O SLV 91 5.762 12.842 13.935 1.00 0.00 +ATOM 272 H SLV 91 4.867 13.224 13.918 1.00 0.00 +ATOM 273 H1 SLV 91 6.392 13.562 13.740 1.00 0.00 +ATOM 274 O SLV 92 6.148 3.333 19.611 1.00 0.00 +ATOM 275 H SLV 92 6.573 3.712 18.812 1.00 0.00 +ATOM 276 H1 SLV 92 6.782 2.723 20.012 1.00 0.00 +ATOM 277 O SLV 93 6.308 14.371 1.437 1.00 0.00 +ATOM 278 H SLV 93 7.051 14.732 0.894 1.00 0.00 +ATOM 279 H1 SLV 93 5.652 14.068 0.776 1.00 0.00 +ATOM 280 O SLV 94 0.490 14.613 3.670 1.00 0.00 +ATOM 281 H SLV 94 0.043 13.994 3.151 1.00 0.00 +ATOM 282 H1 SLV 94 0.013 15.408 3.817 1.00 0.00 +ATOM 283 O SLV 95 11.523 11.461 13.076 1.00 0.00 +ATOM 284 H SLV 95 11.488 11.919 13.947 1.00 0.00 +ATOM 285 H1 SLV 95 10.959 12.043 12.550 1.00 0.00 +ATOM 286 O SLV 96 20.905 19.089 18.426 1.00 0.00 +ATOM 287 H SLV 96 0.405 19.327 18.835 1.00 0.00 +ATOM 288 H1 SLV 96 21.016 18.180 18.077 1.00 0.00 +ATOM 289 O SLV 97 7.283 17.773 13.792 1.00 0.00 +ATOM 290 H SLV 97 7.670 17.545 12.931 1.00 0.00 +ATOM 291 H1 SLV 97 6.315 17.578 13.740 1.00 0.00 +ATOM 292 O SLV 98 17.554 6.529 1.570 1.00 0.00 +ATOM 293 H SLV 98 17.278 5.805 2.174 1.00 0.00 +ATOM 294 H1 SLV 98 16.720 6.757 1.079 1.00 0.00 +ATOM 295 O SLV 99 20.175 1.553 9.968 1.00 0.00 +ATOM 296 H SLV 99 19.265 1.623 10.291 1.00 0.00 +ATOM 297 H1 SLV 99 20.430 2.486 9.930 1.00 0.00 +ATOM 298 O SLV 100 19.765 10.199 3.398 1.00 0.00 +ATOM 299 H SLV 100 20.010 9.316 3.811 1.00 0.00 +ATOM 300 H1 SLV 100 20.043 10.261 2.487 1.00 0.00 +ATOM 301 C URA 101 20.262 19.434 8.610 1.00 0.00 +ATOM 302 O URA 101 19.671 19.355 7.541 1.00 0.00 +ATOM 303 N URA 101 0.072 20.132 8.514 1.00 0.00 +ATOM 304 N1 URA 101 20.346 18.352 9.497 1.00 0.00 +ATOM 305 H URA 101 0.345 20.496 7.615 1.00 0.00 +ATOM 306 H1 URA 101 0.750 19.860 9.206 1.00 0.00 +ATOM 307 H2 URA 101 19.615 17.653 9.459 1.00 0.00 +ATOM 308 H3 URA 101 21.240 18.100 9.928 1.00 0.00 +ATOM 309 C URA 102 19.454 16.691 4.864 1.00 0.00 +ATOM 310 O URA 102 18.995 15.797 4.159 1.00 0.00 +ATOM 311 N URA 102 19.559 18.002 4.364 1.00 0.00 +ATOM 312 N1 URA 102 19.484 16.674 6.233 1.00 0.00 +ATOM 313 H URA 102 19.854 18.674 5.049 1.00 0.00 +ATOM 314 H1 URA 102 19.694 18.185 3.370 1.00 0.00 +ATOM 315 H2 URA 102 18.644 16.360 6.656 1.00 0.00 +ATOM 316 H3 URA 102 19.791 17.558 6.663 1.00 0.00 +ATOM 317 C URA 103 15.469 6.463 7.042 1.00 0.00 +ATOM 318 O URA 103 16.236 5.696 7.561 1.00 0.00 +ATOM 319 N URA 103 14.216 6.715 7.577 1.00 0.00 +ATOM 320 N1 URA 103 15.954 7.592 6.444 1.00 0.00 +ATOM 321 H URA 103 13.865 6.139 8.332 1.00 0.00 +ATOM 322 H1 URA 103 13.661 7.533 7.378 1.00 0.00 +ATOM 323 H2 URA 103 16.902 7.524 6.111 1.00 0.00 +ATOM 324 H3 URA 103 15.526 8.490 6.658 1.00 0.00 +ATOM 325 C URA 104 14.975 3.458 11.262 1.00 0.00 +ATOM 326 O URA 104 14.178 2.730 11.811 1.00 0.00 +ATOM 327 N URA 104 15.695 4.403 11.988 1.00 0.00 +ATOM 328 N1 URA 104 14.857 3.681 9.857 1.00 0.00 +ATOM 329 H URA 104 15.592 4.498 13.004 1.00 0.00 +ATOM 330 H1 URA 104 16.140 5.128 11.379 1.00 0.00 +ATOM 331 H2 URA 104 14.444 2.871 9.341 1.00 0.00 +ATOM 332 H3 URA 104 15.504 4.324 9.391 1.00 0.00 +ATOM 333 C URA 105 8.855 11.517 6.704 1.00 0.00 +ATOM 334 O URA 105 9.187 10.331 6.716 1.00 0.00 +ATOM 335 N URA 105 7.618 11.805 6.039 1.00 0.00 +ATOM 336 N1 URA 105 9.748 12.577 6.460 1.00 0.00 +ATOM 337 H URA 105 6.851 11.216 6.387 1.00 0.00 +ATOM 338 H1 URA 105 7.399 12.751 5.738 1.00 0.00 +ATOM 339 H2 URA 105 10.732 12.294 6.504 1.00 0.00 +ATOM 340 H3 URA 105 9.519 13.227 5.716 1.00 0.00 +ATOM 341 C URA 106 16.551 2.145 1.427 1.00 0.00 +ATOM 342 O URA 106 16.839 3.294 1.193 1.00 0.00 +ATOM 343 N URA 106 15.224 1.834 1.459 1.00 0.00 +ATOM 344 N1 URA 106 17.287 1.512 2.403 1.00 0.00 +ATOM 345 H URA 106 14.677 2.639 1.180 1.00 0.00 +ATOM 346 H1 URA 106 14.883 1.310 2.260 1.00 0.00 +ATOM 347 H2 URA 106 17.850 2.107 2.989 1.00 0.00 +ATOM 348 H3 URA 106 17.151 0.562 2.730 1.00 0.00 +ATOM 349 C URA 107 12.728 2.914 16.308 1.00 0.00 +ATOM 350 O URA 107 13.234 3.995 16.079 1.00 0.00 +ATOM 351 N URA 107 11.871 2.419 15.362 1.00 0.00 +ATOM 352 N1 URA 107 13.191 1.999 17.290 1.00 0.00 +ATOM 353 H URA 107 11.493 2.991 14.601 1.00 0.00 +ATOM 354 H1 URA 107 11.563 1.470 15.428 1.00 0.00 +ATOM 355 H2 URA 107 14.164 2.065 17.547 1.00 0.00 +ATOM 356 H3 URA 107 12.791 1.062 17.313 1.00 0.00 +ATOM 357 C URA 108 1.434 11.997 7.064 1.00 0.00 +ATOM 358 O URA 108 1.167 12.228 8.210 1.00 0.00 +ATOM 359 N URA 108 2.073 12.952 6.343 1.00 0.00 +ATOM 360 N1 URA 108 0.856 10.988 6.306 1.00 0.00 +ATOM 361 H URA 108 2.835 13.458 6.773 1.00 0.00 +ATOM 362 H1 URA 108 1.579 13.245 5.519 1.00 0.00 +ATOM 363 H2 URA 108 0.277 10.306 6.774 1.00 0.00 +ATOM 364 H3 URA 108 0.840 11.130 5.298 1.00 0.00 +ATOM 365 C URA 109 3.996 5.304 17.027 1.00 0.00 +ATOM 366 O URA 109 4.934 4.504 16.852 1.00 0.00 +ATOM 367 N URA 109 3.130 5.221 18.096 1.00 0.00 +ATOM 368 N1 URA 109 3.541 5.979 15.861 1.00 0.00 +ATOM 369 H URA 109 3.354 4.717 18.937 1.00 0.00 +ATOM 370 H1 URA 109 2.467 5.971 18.215 1.00 0.00 +ATOM 371 H2 URA 109 4.068 5.877 14.967 1.00 0.00 +ATOM 372 H3 URA 109 2.562 6.196 15.837 1.00 0.00 +ATOM 373 N AMK 110 8.708 17.709 10.077 1.00 0.00 +ATOM 374 H AMK 110 8.142 16.891 9.838 1.00 0.00 +ATOM 375 H1 AMK 110 9.665 17.442 9.972 1.00 0.00 +ATOM 376 H2 AMK 110 8.672 17.842 11.091 1.00 0.00 +ATOM 377 N AMK 111 15.211 20.525 15.818 1.00 0.00 +ATOM 378 H AMK 111 15.461 19.605 16.169 1.00 0.00 +ATOM 379 H1 AMK 111 14.299 20.443 15.339 1.00 0.00 +ATOM 380 H2 AMK 111 15.900 20.717 15.097 1.00 0.00 +ATOM 381 N AMK 112 1.877 9.447 1.231 1.00 0.00 +ATOM 382 H AMK 112 1.424 10.018 0.511 1.00 0.00 +ATOM 383 H1 AMK 112 2.854 9.336 0.934 1.00 0.00 +ATOM 384 H2 AMK 112 1.440 8.527 1.161 1.00 0.00 +ATOM 385 N AMK 113 3.746 16.024 20.655 1.00 0.00 +ATOM 386 H AMK 113 2.757 16.213 20.506 1.00 0.00 +ATOM 387 H1 AMK 113 4.138 16.731 21.224 1.00 0.00 +ATOM 388 H2 AMK 113 4.140 16.025 19.741 1.00 0.00 +ATOM 389 N AMK 114 12.590 15.663 5.477 1.00 0.00 +ATOM 390 H AMK 114 11.881 15.823 6.197 1.00 0.00 +ATOM 391 H1 AMK 114 13.425 16.093 5.885 1.00 0.00 +ATOM 392 H2 AMK 114 12.373 16.269 4.672 1.00 0.00 +ATOM 393 N AMK 115 2.201 5.073 1.052 1.00 0.00 +ATOM 394 H AMK 115 2.145 4.697 2.005 1.00 0.00 +ATOM 395 H1 AMK 115 1.274 5.471 0.869 1.00 0.00 +ATOM 396 H2 AMK 115 2.199 4.230 0.477 1.00 0.00 +ATOM 397 N AMK 116 18.627 7.976 17.996 1.00 0.00 +ATOM 398 H AMK 116 17.956 7.610 17.352 1.00 0.00 +ATOM 399 H1 AMK 116 19.402 8.344 17.444 1.00 0.00 +ATOM 400 H2 AMK 116 18.942 7.191 18.528 1.00 0.00 +ATOM 401 N AMK 117 7.754 6.085 15.416 1.00 0.00 +ATOM 402 H AMK 117 7.340 7.022 15.517 1.00 0.00 +ATOM 403 H1 AMK 117 7.104 5.472 14.897 1.00 0.00 +ATOM 404 H2 AMK 117 7.987 5.787 16.357 1.00 0.00 +ATOM 405 N AMK 118 19.036 15.787 17.985 1.00 0.00 +ATOM 406 H AMK 118 18.320 15.466 18.604 1.00 0.00 +ATOM 407 H1 AMK 118 18.603 15.885 17.075 1.00 0.00 +ATOM 408 H2 AMK 118 19.729 15.065 17.868 1.00 0.00 +ATOM 409 N AMK 119 1.226 4.163 12.056 1.00 0.00 +ATOM 410 H AMK 119 0.726 4.471 11.221 1.00 0.00 +ATOM 411 H1 AMK 119 2.027 4.782 12.170 1.00 0.00 +ATOM 412 H2 AMK 119 1.581 3.224 11.860 1.00 0.00 +ATOM 413 N AMK 120 13.686 20.395 7.018 1.00 0.00 +ATOM 414 H AMK 120 13.897 19.866 7.875 1.00 0.00 +ATOM 415 H1 AMK 120 13.686 21.337 7.393 1.00 0.00 +ATOM 416 H2 AMK 120 12.726 20.201 6.841 1.00 0.00 +ATOM 417 N AMK 121 14.511 19.856 3.452 1.00 0.00 +ATOM 418 H AMK 121 14.673 18.882 3.260 1.00 0.00 +ATOM 419 H1 AMK 121 14.291 19.964 4.426 1.00 0.00 +ATOM 420 H2 AMK 121 13.659 20.154 2.962 1.00 0.00 +ATOM 421 N AMK 122 7.037 9.532 1.417 1.00 0.00 +ATOM 422 H AMK 122 6.320 9.130 2.033 1.00 0.00 +ATOM 423 H1 AMK 122 6.918 10.557 1.494 1.00 0.00 +ATOM 424 H2 AMK 122 6.744 9.240 0.482 1.00 0.00 +ATOM 425 N AMK 123 5.061 10.053 5.380 1.00 0.00 +ATOM 426 H AMK 123 5.028 10.968 5.838 1.00 0.00 +ATOM 427 H1 AMK 123 5.933 9.618 5.704 1.00 0.00 +ATOM 428 H2 AMK 123 5.208 10.259 4.391 1.00 0.00 +ATOM 429 N AMK 124 16.894 4.880 4.262 1.00 0.00 +ATOM 430 H AMK 124 16.280 5.228 3.533 1.00 0.00 +ATOM 431 H1 AMK 124 16.253 4.556 4.951 1.00 0.00 +ATOM 432 H2 AMK 124 17.379 5.692 4.669 1.00 0.00 +TER +ENDMDL diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/leap.log b/examples/larutan/UreaAirAmonia/SistemLarutan/leap.log new file mode 100644 index 0000000..323e97e --- /dev/null +++ b/examples/larutan/UreaAirAmonia/SistemLarutan/leap.log @@ -0,0 +1,317 @@ +log started: Tue Jun 7 16:54:15 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /opt/conda/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> loadamberparams /opt/conda/dat/leap/parm/frcmod.ions1lm_iod +Loading parameters: /opt/conda/dat/leap/parm/frcmod.ions1lm_iod +Reading force field modification type file (frcmod) +Reading title: +Li/Merz ion parameters of monovalent ions for TIP3P, SPC/E and TIP4P/EW water models (12-6 IOD set) +(UNKNOWN ATOM TYPE: Li+) +(UNKNOWN ATOM TYPE: Na+) +(UNKNOWN ATOM TYPE: K+) +(UNKNOWN ATOM TYPE: Rb+) +(UNKNOWN ATOM TYPE: Cs+) +(UNKNOWN ATOM TYPE: Tl+) +(UNKNOWN ATOM TYPE: Cu+) +(UNKNOWN ATOM TYPE: Ag+) +(UNKNOWN ATOM TYPE: NH4+) +(UNKNOWN ATOM TYPE: HE+) +(UNKNOWN ATOM TYPE: HZ+) +(UNKNOWN ATOM TYPE: H3O+) +(UNKNOWN ATOM TYPE: F-) +(UNKNOWN ATOM TYPE: Cl-) +(UNKNOWN ATOM TYPE: Br-) +(UNKNOWN ATOM TYPE: I-) +> loadoff ../urea/URA.lib +Loading library: ../urea/URA.lib +Loading: URA +> loadamberparams ../urea/urea.frcmod +Loading parameters: ../urea/urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> loadoff ../amoniak/AMK.lib +Loading library: ../amoniak/AMK.lib +Loading: AMK +> loadamberparams ../amoniak/amoniak.frcmod +Loading parameters: ../amoniak/amoniak.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> loadoff ../air/air.lib +Loading library: ../air/air.lib +Loading: SLV +> loadamberparams ../air/air.frcmod +Loading parameters: ../air/air.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> SYSTEM = loadpdb system_init.pdb +Loading PDB file: ./system_init.pdb + (starting new molecule for chain B) + (starting new molecule for chain C) +Matching PDB residue names to LEaP variables. +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with SLV +Starting new chain with URA +Starting new chain with URA +Starting new chain with URA +Starting new chain with URA +Starting new chain with URA +Starting new chain with URA +Starting new chain with URA +Starting new chain with URA +Starting new chain with AMK +Starting new chain with AMK +Starting new chain with AMK +Starting new chain with AMK +Starting new chain with AMK +Starting new chain with AMK +Starting new chain with AMK +Starting new chain with AMK +Starting new chain with AMK +Starting new chain with AMK +Starting new chain with AMK +Starting new chain with AMK +Starting new chain with AMK +Starting new chain with AMK + total atoms in file: 432 +> list +AMK SLV SYSTEM URA gaff +> saveamberparm SYSTEM system.prmtop system.inpcrd +Checking Unit. + +/opt/conda/bin/teLeap: Warning! +The unperturbed charge of the unit (-0.109000) is not integral. + +/opt/conda/bin/teLeap: Warning! +The unperturbed charge of the unit (-0.109000) is not zero. + +/opt/conda/bin/teLeap: Note. +Ignoring the error and warning from Unit Checking. + +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 27 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + AMK 15 + SLV 100 + URA 9 + ) + (no restraints) +> savepdb SYSTEM system.pdb +Writing pdb file: system.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 2; Notes = 1. diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/md.mdp b/examples/larutan/UreaAirAmonia/SistemLarutan/md.mdp new file mode 100644 index 0000000..700b3a5 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/SistemLarutan/md.mdp @@ -0,0 +1,5 @@ +; to test +; grompp -f md.mdp -c em.gro -p system_GMX.top -o md.tpr +; mdrun -v -deffnm md +integrator = md +nsteps = 1000 diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/mdout.mdp b/examples/larutan/UreaAirAmonia/SistemLarutan/mdout.mdp new file mode 100644 index 0000000..0a00feb --- /dev/null +++ b/examples/larutan/UreaAirAmonia/SistemLarutan/mdout.mdp @@ -0,0 +1,330 @@ +; +; File 'mdout.mdp' was generated +; By user: unknown (1104) +; On host: cmmd +; At date: Tue Jun 7 16:54:19 2022 +; +; Created by: +; :-) GROMACS - gmx grompp, 2020.6-Debian-2020.6-2 (-: +; +; Executable: /usr/bin/gmx +; Data prefix: /usr +; Working dir: /home/student/adit/CMMDE_launching/larutan/SistemLarutan +; Command line: +; gmx -quiet grompp -c npt.gro -f nvep.mdp -maxwarn 2 -o nvep.tpr -p system_GMX.top + +; VARIOUS PREPROCESSING OPTIONS +; Preprocessor information: use cpp syntax. +; e.g.: -I/home/joe/doe -I/home/mary/roe +include = +; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) +define = + +; RUN CONTROL PARAMETERS +integrator = md +; Start time and timestep in ps +tinit = 0 +dt = 0.0005 +nsteps = 10000 +; For exact run continuation or redoing part of a run +init-step = 0 +; Part index is updated automatically on checkpointing (keeps files separate) +simulation-part = 1 +; mode for center of mass motion removal +comm-mode = Linear +; number of steps for center of mass motion removal +nstcomm = 100 +; group(s) for center of mass motion removal +comm-grps = + +; LANGEVIN DYNAMICS OPTIONS +; Friction coefficient (amu/ps) and random seed +bd-fric = 0 +ld-seed = -1 + +; ENERGY MINIMIZATION OPTIONS +; Force tolerance and initial step-size +emtol = 10 +emstep = 0.01 +; Max number of iterations in relax-shells +niter = 20 +; Step size (ps^2) for minimization of flexible constraints +fcstep = 0 +; Frequency of steepest descents steps when doing CG +nstcgsteep = 1000 +nbfgscorr = 10 + +; TEST PARTICLE INSERTION OPTIONS +rtpi = 0.05 + +; OUTPUT CONTROL OPTIONS +; Output frequency for coords (x), velocities (v) and forces (f) +nstxout = 500 +nstvout = 500 +nstfout = 0 +; Output frequency for energies to log file and energy file +nstlog = 500 +nstcalcenergy = 100 +nstenergy = 500 +; Output frequency and precision for .xtc file +nstxout-compressed = 0 +compressed-x-precision = 1000 +; This selects the subset of atoms for the compressed +; trajectory file. You can select multiple groups. By +; default, all atoms will be written. +compressed-x-grps = +; Selection of energy groups +energygrps = + +; NEIGHBORSEARCHING PARAMETERS +; cut-off scheme (Verlet: particle based cut-offs) +cutoff-scheme = Verlet +; nblist update frequency +nstlist = 10 +; Periodic boundary conditions: xyz, no, xy +pbc = xyz +periodic-molecules = no +; Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom, +; a value of -1 means: use rlist +verlet-buffer-tolerance = 0.005 +; nblist cut-off +rlist = 1 +; long-range cut-off for switched potentials + +; OPTIONS FOR ELECTROSTATICS AND VDW +; Method for doing electrostatics +coulombtype = PME +coulomb-modifier = Potential-shift-Verlet +rcoulomb-switch = 0 +rcoulomb = 0.9613990804113833 +; Relative dielectric constant for the medium and the reaction field +epsilon-r = 1 +epsilon-rf = 0 +; Method for doing Van der Waals +vdw-type = Cut-off +vdw-modifier = Potential-shift-Verlet +; cut-off lengths +rvdw-switch = 0 +rvdw = 0.9613990804113833 +; Apply long range dispersion corrections for Energy and Pressure +DispCorr = EnerPres +; Extension of the potential lookup tables beyond the cut-off +table-extension = 1 +; Separate tables between energy group pairs +energygrp-table = +; Spacing for the PME/PPPM FFT grid +fourierspacing = 0.16 +; FFT grid size, when a value is 0 fourierspacing will be used +fourier-nx = 0 +fourier-ny = 0 +fourier-nz = 0 +; EWALD/PME/PPPM parameters +pme_order = 4 +ewald-rtol = 1e-05 +ewald-rtol-lj = 0.001 +lj-pme-comb-rule = Geometric +ewald-geometry = 3d +epsilon-surface = 0 +implicit-solvent = no + +; OPTIONS FOR WEAK COUPLING ALGORITHMS +; Temperature coupling +tcoupl = no +nsttcouple = -1 +nh-chain-length = 10 +print-nose-hoover-chain-variables = no +; Groups to couple separately +tc-grps = +; Time constant (ps) and reference temperature (K) +tau-t = +ref-t = +; pressure coupling +pcoupl = no +pcoupltype = Isotropic +nstpcouple = -1 +; Time constant (ps), compressibility (1/bar) and reference P (bar) +tau-p = 1 +compressibility = +ref-p = +; Scaling of reference coordinates, No, All or COM +refcoord-scaling = No + +; OPTIONS FOR QMMM calculations +QMMM = no +; Groups treated Quantum Mechanically +QMMM-grps = +; QM method +QMmethod = +; QMMM scheme +QMMMscheme = normal +; QM basisset +QMbasis = +; QM charge +QMcharge = +; QM multiplicity +QMmult = +; Surface Hopping +SH = +; CAS space options +CASorbitals = +CASelectrons = +SAon = +SAoff = +SAsteps = +; Scale factor for MM charges +MMChargeScaleFactor = 1 + +; SIMULATED ANNEALING +; Type of annealing for each temperature group (no/single/periodic) +annealing = +; Number of time points to use for specifying annealing in each group +annealing-npoints = +; List of times at the annealing points for each group +annealing-time = +; Temp. at each annealing point, for each group. +annealing-temp = + +; GENERATE VELOCITIES FOR STARTUP RUN +gen_vel = no +gen-temp = 300 +gen-seed = -1 + +; OPTIONS FOR BONDS +constraints = none +; Type of constraint algorithm +constraint-algorithm = Lincs +; Do not constrain the start configuration +continuation = yes +; Use successive overrelaxation to reduce the number of shake iterations +Shake-SOR = no +; Relative tolerance of shake +shake-tol = 0.0001 +; Highest order in the expansion of the constraint coupling matrix +lincs-order = 4 +; Number of iterations in the final step of LINCS. 1 is fine for +; normal simulations, but use 2 to conserve energy in NVE runs. +; For energy minimization with constraints it should be 4 to 8. +lincs-iter = 1 +; Lincs will write a warning to the stderr if in one step a bond +; rotates over more degrees than +lincs-warnangle = 30 +; Convert harmonic bonds to morse potentials +morse = no + +; ENERGY GROUP EXCLUSIONS +; Pairs of energy groups for which all non-bonded interactions are excluded +energygrp-excl = + +; WALLS +; Number of walls, type, atom types, densities and box-z scale factor for Ewald +nwall = 0 +wall-type = 9-3 +wall-r-linpot = -1 +wall-atomtype = +wall-density = +wall-ewald-zfac = 3 + +; COM PULLING +pull = no + +; AWH biasing +awh = no + +; ENFORCED ROTATION +; Enforced rotation: No or Yes +rotation = no + +; Group to display and/or manipulate in interactive MD session +IMD-group = + +; NMR refinement stuff +; Distance restraints type: No, Simple or Ensemble +disre = No +; Force weighting of pairs in one distance restraint: Conservative or Equal +disre-weighting = Conservative +; Use sqrt of the time averaged times the instantaneous violation +disre-mixed = no +disre-fc = 1000 +disre-tau = 0 +; Output frequency for pair distances to energy file +nstdisreout = 100 +; Orientation restraints: No or Yes +orire = no +; Orientation restraints force constant and tau for time averaging +orire-fc = 0 +orire-tau = 0 +orire-fitgrp = +; Output frequency for trace(SD) and S to energy file +nstorireout = 100 + +; Free energy variables +free-energy = no +couple-moltype = +couple-lambda0 = vdw-q +couple-lambda1 = vdw-q +couple-intramol = no +init-lambda = -1 +init-lambda-state = -1 +delta-lambda = 0 +nstdhdl = 50 +fep-lambdas = +mass-lambdas = +coul-lambdas = +vdw-lambdas = +bonded-lambdas = +restraint-lambdas = +temperature-lambdas = +calc-lambda-neighbors = 1 +init-lambda-weights = +dhdl-print-energy = no +sc-alpha = 0 +sc-power = 1 +sc-r-power = 6 +sc-sigma = 0.3 +sc-coul = no +separate-dhdl-file = yes +dhdl-derivatives = yes +dh_hist_size = 0 +dh_hist_spacing = 0.1 + +; Non-equilibrium MD stuff +acc-grps = +accelerate = +freezegrps = +freezedim = +cos-acceleration = 0 +deform = + +; simulated tempering variables +simulated-tempering = no +simulated-tempering-scaling = geometric +sim-temp-low = 300 +sim-temp-high = 300 + +; Ion/water position swapping for computational electrophysiology setups +; Swap positions along direction: no, X, Y, Z +swapcoords = no +adress = no + +; User defined thingies +user1-grps = +user2-grps = +userint1 = 0 +userint2 = 0 +userint3 = 0 +userint4 = 0 +userreal1 = 0 +userreal2 = 0 +userreal3 = 0 +userreal4 = 0 +; Electric fields +; Format for electric-field-x, etc. is: four real variables: +; amplitude (V/nm), frequency omega (1/ps), time for the pulse peak (ps), +; and sigma (ps) width of the pulse. Omega = 0 means static field, +; sigma = 0 means no pulse, leaving the field to be a cosine function. +electric-field-x = 0 0 0 0 +electric-field-y = 0 0 0 0 +electric-field-z = 0 0 0 0 + +; Density guided simulation +density-guided-simulation-active = false diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/mini.edr b/examples/larutan/UreaAirAmonia/SistemLarutan/mini.edr new file mode 100644 index 0000000..caf3748 Binary files /dev/null and b/examples/larutan/UreaAirAmonia/SistemLarutan/mini.edr differ diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/mini.gro b/examples/larutan/UreaAirAmonia/SistemLarutan/mini.gro new file mode 100644 index 0000000..b4bc4d6 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/SistemLarutan/mini.gro @@ -0,0 +1,435 @@ +system + 432 + 1SLV O 1 0.413 0.332 0.228 + 1SLV H 2 0.475 0.314 0.301 + 1SLV H1 3 0.392 0.427 0.234 + 2SLV O 4 0.298 1.209 0.338 + 2SLV H 5 0.386 1.243 0.312 + 2SLV H1 6 0.236 1.236 0.268 + 3SLV O 7 0.220 0.772 0.122 + 3SLV 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1.639 0.377 1.393 + 111AMK H2 380 1.767 0.431 1.479 + 112AMK N 381 1.774 1.762 1.564 + 112AMK H 382 1.867 1.790 1.594 + 112AMK H1 383 1.749 1.824 1.487 + 112AMK H2 384 1.711 1.784 1.640 + 113AMK N 385 0.912 1.288 1.017 + 113AMK H 386 0.838 1.217 1.016 + 113AMK H1 387 0.874 1.370 0.969 + 113AMK H2 388 0.985 1.252 0.957 + 114AMK N 389 1.343 0.710 1.468 + 114AMK H 390 1.354 0.753 1.376 + 114AMK H1 391 1.248 0.672 1.472 + 114AMK H2 392 1.346 0.786 1.536 + 115AMK N 393 0.491 0.427 1.616 + 115AMK H 394 0.396 0.464 1.620 + 115AMK H1 395 0.482 0.327 1.628 + 115AMK H2 396 0.538 0.461 1.700 + 116AMK N 397 1.270 0.368 0.528 + 116AMK H 398 1.286 0.268 0.515 + 116AMK H1 399 1.195 0.393 0.463 + 116AMK H2 400 1.353 0.415 0.492 + 117AMK N 401 1.830 1.659 0.305 + 117AMK H 402 1.932 1.659 0.306 + 117AMK H1 403 1.801 1.746 0.349 + 117AMK H2 404 1.801 1.584 0.369 + 118AMK N 405 0.806 1.980 0.889 + 118AMK H 406 0.873 1.904 0.887 + 118AMK H1 407 0.714 1.938 0.879 + 118AMK H2 408 0.821 2.035 0.804 + 119AMK N 409 1.960 1.394 1.244 + 119AMK H 410 1.951 1.465 1.316 + 119AMK H1 411 1.869 1.390 1.197 + 119AMK H2 412 1.970 1.305 1.294 + 120AMK N 413 1.946 1.036 1.742 + 120AMK H 414 1.874 1.090 1.790 + 120AMK H1 415 1.912 1.024 1.647 + 120AMK H2 416 1.943 0.943 1.785 + 121AMK N 417 1.685 0.732 0.307 + 121AMK H 418 1.627 0.806 0.347 + 121AMK H1 419 1.629 0.646 0.313 + 121AMK H2 420 1.764 0.719 0.370 + 122AMK N 421 0.973 0.357 0.712 + 122AMK H 422 1.060 0.336 0.662 + 122AMK H1 423 0.942 0.448 0.678 + 122AMK H2 424 1.000 0.372 0.809 + 123AMK N 425 0.522 1.181 0.831 + 123AMK H 426 0.446 1.113 0.823 + 123AMK H1 427 0.477 1.272 0.838 + 123AMK H2 428 0.569 1.180 0.740 + 124AMK N 429 1.889 0.481 0.754 + 124AMK H 430 1.837 0.400 0.784 + 124AMK H1 431 1.968 0.491 0.818 + 124AMK H2 432 1.829 0.562 0.772 + 2.12280 2.12280 2.12280 diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/mini.log b/examples/larutan/UreaAirAmonia/SistemLarutan/mini.log new file mode 100644 index 0000000..ac896a9 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/SistemLarutan/mini.log @@ -0,0 +1,5465 @@ + :-) GROMACS - gmx mdrun, 2020.6-Debian-2020.6-2 (-: + + GROMACS is written by: + Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen + Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra Alan Gray + Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis + Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson + Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall + Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov + Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2020.6-Debian-2020.6-2 +Executable: /usr/bin/gmx +Data prefix: /usr +Working dir: /home/student/adit/CMMDE_launching/larutan/SistemLarutan +Process ID: 2570727 +Command line: + gmx -quiet mdrun -deffnm mini -ntmpi 1 + +GROMACS version: 2020.6-Debian-2020.6-2 +Precision: single +Memory model: 64 bit +MPI library: thread_mpi +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: SSE4.1 +FFT library: fftw-3.3.8-sse2-avx +RDTSCP usage: disabled +TNG support: enabled +Hwloc support: hwloc-2.4.1 +Tracing support: disabled +C compiler: /usr/bin/cc GNU 10.2.1 +C compiler flags: -msse4.1 -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /usr/bin/c++ GNU 10.2.1 +C++ compiler flags: -msse4.1 -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 1 cores, 2 logical cores +Hardware detected: + CPU info: + Vendor: Intel + Brand: Intel(R) Xeon(R) CPU @ 2.20GHz + Family: 6 Model: 79 Stepping: 0 + Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 x2apic + Hardware topology: Full, with devices + Sockets, cores, and logical processors: + Socket 0: [ 0 1] + Numa nodes: + Node 0 (8343068672 bytes mem): 0 1 + Latency: + 0 + 0 1.00 + Caches: + L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways + L2: 262144 bytes, linesize 64 bytes, assoc. 8, shared 2 ways + L3: 57671680 bytes, linesize 64 bytes, assoc. 20, shared 2 ways + PCI devices: + 0000:00:04.0 Id: 1af4:1000 Class: 0x0200 Numa: 0 + +Highest SIMD level requested by all nodes in run: AVX2_256 +SIMD instructions selected at compile time: SSE4.1 +This program was compiled for different hardware than you are running on, +which could influence performance. +The current CPU can measure timings more accurately than the code in +gmx mdrun was configured to use. This might affect your simulation +speed as accurate timings are needed for load-balancing. +Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = steep + tinit = 0 + dt = 0.001 + nsteps = 50000 + init-step = 0 + simulation-part = 1 + comm-mode = Linear + nstcomm = 100 + bd-fric = 0 + ld-seed = -1654652929 + emtol = 100 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 0 + nstvout = 0 + nstfout = 0 + nstlog = 1000 + nstcalcenergy = 100 + nstenergy = 1000 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 5 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = 0.005 + rlist = 1.00947 + coulombtype = PME + coulomb-modifier = Potential-shift + rcoulomb-switch = 0 + rcoulomb = 0.961399 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Potential-shift + rvdw-switch = 0 + rvdw = 0.961399 + DispCorr = No + table-extension = 1 + fourierspacing = 0.12 + fourier-nx = 20 + fourier-ny = 20 + fourier-nz = 20 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 0.001 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = No + nsttcouple = -1 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = No + pcoupltype = Isotropic + nstpcouple = -1 + tau-p = 1 + compressibility (3x3): + compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p (3x3): + ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + refcoord-scaling = No + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false + QMconstraints = 0 + QMMMscheme = 0 + MMChargeScaleFactor = 1 +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = false + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: + x: + E0 = 0 + omega = 0 + t0 = 0 + sigma = 0 + y: + E0 = 0 + omega = 0 + t0 = 0 + sigma = 0 + z: + E0 = 0 + omega = 0 + t0 = 0 + sigma = 0 + density-guided-simulation: + active = false + group = protein + similarity-measure = inner-product + atom-spreading-weight = unity + force-constant = 1e+09 + gaussian-transform-spreading-width = 0.2 + gaussian-transform-spreading-range-in-multiples-of-width = 4 + reference-density-filename = reference.mrc + nst = 1 + normalize-densities = true + adaptive-force-scaling = false + adaptive-force-scaling-time-constant = 4 +grpopts: + nrdf: 1293 + ref-t: 0 + tau-t: 0 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Using 1 MPI thread + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread + +System total charge: -0.000 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.307804 nm for Ewald +Potential shift: LJ r^-12: -1.604e+00 r^-6: -1.266e+00, Ewald -1.040e-05 +Initialized non-bonded Ewald tables, spacing: 9.15e-04 size: 1052 + +Generated table with 1004 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 1004 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 1004 data points for 1-4 LJ12. +Tabscale = 500 points/nm + +Using SIMD 4x4 nonbonded short-range kernels + +Using a 4x4 pair-list setup: + updated every 5 steps, buffer 0.048 nm, rlist 1.009 nm + +Using Lorentz-Berthelot Lennard-Jones combination rule + +Removing pbc first time + +Note that activating steepest-descent energy minimization via the integrator .mdp option and the command gmx mdrun may be available in a different form in a future version of GROMACS, e.g. gmx minimize and an .mdp option. +Initiating Steepest Descents +Started Steepest Descents on rank 0 Tue Jun 7 16:54:15 2022 + + +Steepest Descents: + Tolerance (Fmax) = 1.00000e+02 + Number of steps = 50000 + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.11586e+02 8.86316e+01 4.21088e-04 3.95775e-04 -4.81071e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.51554e+03 2.99666e+06 4.36974e+02 1.61516e+02 2.99494e+06 + Pressure (bar) + 2.08335e+07 + + Step Time + 1 1.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.42413e+02 9.44058e+01 4.28495e-04 4.35829e-04 -4.81054e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.51552e+03 4.56187e+05 4.18482e+02 1.61219e+02 4.54483e+05 + Pressure (bar) + 3.18628e+06 + + Step Time + 2 2.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 2.39925e+02 1.16836e+02 8.94023e-04 3.00598e-03 -4.80831e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.51523e+03 1.30654e+05 4.08009e+02 1.60841e+02 1.29060e+05 + Pressure (bar) + 9.22765e+05 + + Step Time + 3 3.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 3.73261e+02 1.45350e+02 1.37036e-02 4.30045e-02 -4.80169e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.51449e+03 4.19326e+04 4.08207e+02 1.60756e+02 4.05010e+04 + Pressure (bar) + 3.04203e+05 + + Step Time + 4 4.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.85245e+02 2.34571e+02 2.08109e-01 2.48318e-01 -4.80469e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.51574e+03 1.07345e+04 4.30131e+02 1.61159e+02 9.82547e+03 + Pressure (bar) + 8.50413e+04 + + Step Time + 5 5.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.46718e+03 3.37335e+02 9.79153e-01 9.78017e-01 -4.80235e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.51709e+03 2.92664e+03 4.59238e+02 1.61757e+02 2.83222e+03 + Pressure (bar) + 2.83458e+04 + + Step Time + 6 6.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.92468e+03 4.27667e+02 5.44750e+00 5.82493e+00 -4.78675e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.51801e+03 4.02160e+02 4.96009e+02 1.61321e+02 9.00312e+02 + Pressure (bar) + 6.75085e+03 + + Step Time + 7 7.00000 + + Step Time + 8 8.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 3.67604e+02 2.59153e+02 6.77886e+00 5.99452e+00 -4.77921e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.51498e+03 9.32220e+02 4.94729e+02 1.58897e+02 -2.94381e+02 + Pressure (bar) + 1.17186e+04 + + Step Time + 9 9.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 5.86871e+02 2.96926e+02 1.15319e+01 1.13428e+01 -4.74876e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.51433e+03 2.46240e+02 5.12672e+02 1.60749e+02 -6.92742e+02 + Pressure (bar) + 4.30033e+03 + + Step Time + 10 10.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 9.71574e+01 2.18218e+02 1.35686e+01 1.11981e+01 -4.74939e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.51196e+03 5.93822e+02 5.04512e+02 1.56710e+02 -9.21524e+02 + Pressure (bar) + 8.35291e+03 + + Step Time + 11 11.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 3.61630e+02 2.50019e+02 1.70038e+01 1.65992e+01 -4.73147e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.51200e+03 8.44299e+01 5.16101e+02 1.60279e+02 -1.11067e+03 + Pressure (bar) + 2.89993e+03 + + Step Time + 12 12.00000 + + Step Time + 13 13.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.16003e+01 2.08538e+02 1.72545e+01 1.51931e+01 -4.74538e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.51202e+03 1.49462e+02 5.10096e+02 1.56844e+02 -1.39778e+03 + Pressure (bar) + 4.53359e+03 + + Step Time + 14 14.00000 + + Step Time + 15 15.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.07067e+02 1.73965e+02 1.87808e+01 1.68099e+01 -4.72886e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50882e+03 5.21843e+01 5.08996e+02 1.58231e+02 -1.47751e+03 + Pressure (bar) + 3.33592e+03 + + Step Time + 16 16.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 5.71247e+01 1.75051e+02 1.86925e+01 1.60815e+01 -4.74535e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.51099e+03 4.64800e+01 5.07902e+02 1.55087e+02 -1.53932e+03 + Pressure (bar) + 3.72439e+03 + + Step Time + 17 17.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.29218e+02 1.46820e+02 2.00713e+01 1.75764e+01 -4.72113e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50636e+03 -1.78494e+01 5.05323e+02 1.57525e+02 -1.55240e+03 + Pressure (bar) + 2.61012e+03 + + Step Time + 18 18.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.65830e+01 1.55548e+02 1.92564e+01 1.63864e+01 -4.74829e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.51047e+03 -2.02719e+01 5.06153e+02 1.53558e+02 -1.59801e+03 + Pressure (bar) + 3.19773e+03 + + Step Time + 19 19.00000 + + Step Time + 20 20.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 3.48199e+01 1.24325e+02 1.98885e+01 1.69977e+01 -4.73043e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50722e+03 -4.43286e+01 5.03884e+02 1.55156e+02 -1.70121e+03 + Pressure (bar) + 2.74584e+03 + + Step Time + 21 21.00000 + + Step Time + 22 22.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 3.69404e+01 1.18551e+02 1.95675e+01 1.65704e+01 -4.73857e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50803e+03 -7.03509e+01 5.03258e+02 1.53369e+02 -1.73486e+03 + Pressure (bar) + 2.70910e+03 + + Step Time + 23 23.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 3.90812e+01 1.03276e+02 2.00261e+01 1.69074e+01 -4.72387e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50541e+03 -8.88585e+01 5.00550e+02 1.54178e+02 -1.76497e+03 + Pressure (bar) + 2.31370e+03 + + Step Time + 24 24.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 4.49546e+01 1.05986e+02 1.94498e+01 1.63343e+01 -4.73710e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50719e+03 -1.03539e+02 5.00861e+02 1.52106e+02 -1.77577e+03 + Pressure (bar) + 2.45135e+03 + + Step Time + 25 25.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 5.55264e+01 9.09832e+01 2.00724e+01 1.68439e+01 -4.71638e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50369e+03 -1.20679e+02 4.97364e+02 1.53444e+02 -1.79485e+03 + Pressure (bar) + 1.94795e+03 + + Step Time + 26 26.00000 + + Step Time + 27 27.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.94995e+01 8.81796e+01 1.95918e+01 1.63926e+01 -4.72667e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50518e+03 -1.25297e+02 4.98050e+02 1.52069e+02 -1.84142e+03 + Pressure (bar) + 2.15848e+03 + + Step Time + 28 28.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.32538e+01 7.31137e+01 1.96847e+01 1.64154e+01 -4.70361e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50088e+03 -1.73319e+02 4.90854e+02 1.51383e+02 -1.85419e+03 + Pressure (bar) + 1.35948e+03 + + Step Time + 29 29.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.83269e+01 6.94702e+01 1.90111e+01 1.58233e+01 -4.71919e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50319e+03 -1.76061e+02 4.92129e+02 1.49504e+02 -1.91971e+03 + Pressure (bar) + 1.71934e+03 + + Step Time + 30 30.00000 + + Step Time + 31 31.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 3.05085e+01 6.40195e+01 1.91682e+01 1.59802e+01 -4.70727e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50119e+03 -1.87151e+02 4.89414e+02 1.49849e+02 -1.92411e+03 + Pressure (bar) + 1.43921e+03 + + Step Time + 32 32.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 2.21786e+01 6.64577e+01 1.86616e+01 1.55670e+01 -4.71786e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50272e+03 -1.91535e+02 4.89721e+02 1.48351e+02 -1.93804e+03 + Pressure (bar) + 1.61525e+03 + + Step Time + 33 33.00000 + + Step Time + 34 34.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.55323e+01 6.06531e+01 1.87970e+01 1.56928e+01 -4.70980e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50142e+03 -1.96619e+02 4.88140e+02 1.48733e+02 -1.95520e+03 + Pressure (bar) + 1.45109e+03 + + Step Time + 35 35.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 2.52749e+01 6.29145e+01 1.82495e+01 1.52967e+01 -4.71521e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50203e+03 -2.08553e+02 4.86469e+02 1.47019e+02 -1.96007e+03 + Pressure (bar) + 1.46338e+03 + + Step Time + 36 36.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.94700e+01 5.61408e+01 1.84745e+01 1.55073e+01 -4.70386e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50023e+03 -2.13980e+02 4.84389e+02 1.47650e+02 -1.97728e+03 + Pressure (bar) + 1.24019e+03 + + Step Time + 37 37.00000 + + Step Time + 38 38.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.34130e+01 5.69135e+01 1.81804e+01 1.52848e+01 -4.70924e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50098e+03 -2.16987e+02 4.84231e+02 1.46752e+02 -1.98791e+03 + Pressure (bar) + 1.32794e+03 + + Step Time + 39 39.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 2.41621e+01 5.39047e+01 1.82128e+01 1.53748e+01 -4.69968e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49940e+03 -2.25912e+02 4.81391e+02 1.46760e+02 -1.99021e+03 + Pressure (bar) + 1.09059e+03 + + Step Time + 40 40.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.50924e+01 5.52900e+01 1.78403e+01 1.50942e+01 -4.70799e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50060e+03 -2.28365e+02 4.81515e+02 1.45586e+02 -2.00325e+03 + Pressure (bar) + 1.23690e+03 + + Step Time + 41 41.00000 + + Step Time + 42 42.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.36402e+01 5.20704e+01 1.79127e+01 1.51809e+01 -4.70171e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49960e+03 -2.32155e+02 4.80035e+02 1.45781e+02 -2.01183e+03 + Pressure (bar) + 1.10590e+03 + + Step Time + 43 43.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.70275e+01 5.41941e+01 1.75504e+01 1.49478e+01 -4.70681e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50026e+03 -2.37555e+02 4.79018e+02 1.44560e+02 -2.01523e+03 + Pressure (bar) + 1.15806e+03 + + Step Time + 44 44.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.66126e+01 5.03416e+01 1.76888e+01 1.50941e+01 -4.69800e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49888e+03 -2.41615e+02 4.77152e+02 1.44946e+02 -2.02336e+03 + Pressure (bar) + 9.79449e+02 + + Step Time + 45 45.00000 + + Step Time + 46 46.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.12004e+01 5.07878e+01 1.74755e+01 1.49456e+01 -4.70229e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49949e+03 -2.43408e+02 4.76979e+02 1.44242e+02 -2.03197e+03 + Pressure (bar) + 1.05189e+03 + + Step Time + 47 47.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.97769e+01 4.88730e+01 1.73890e+01 1.49788e+01 -4.69434e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49816e+03 -2.52205e+02 4.73601e+02 1.43819e+02 -2.03663e+03 + Pressure (bar) + 8.43213e+02 + + Step Time + 48 48.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.17494e+01 4.95801e+01 1.71186e+01 1.47902e+01 -4.70094e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49911e+03 -2.53729e+02 4.73621e+02 1.42887e+02 -2.04779e+03 + Pressure (bar) + 9.62343e+02 + + Step Time + 49 49.00000 + + Step Time + 50 50.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.23895e+01 4.77329e+01 1.71438e+01 1.48472e+01 -4.69598e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49832e+03 -2.56878e+02 4.72141e+02 1.42916e+02 -2.05273e+03 + Pressure (bar) + 8.55463e+02 + + Step Time + 51 51.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.27726e+01 4.91550e+01 1.68961e+01 1.47021e+01 -4.70037e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49892e+03 -2.59753e+02 4.71439e+02 1.41993e+02 -2.05642e+03 + Pressure (bar) + 9.12636e+02 + + Step Time + 52 52.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.45804e+01 4.69503e+01 1.69717e+01 1.48018e+01 -4.69342e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49784e+03 -2.63009e+02 4.69677e+02 1.42179e+02 -2.06038e+03 + Pressure (bar) + 7.67721e+02 + + Step Time + 53 53.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.53965e+01 4.92993e+01 1.66824e+01 1.46241e+01 -4.70039e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49882e+03 -2.65215e+02 4.69338e+02 1.41075e+02 -2.06233e+03 + Pressure (bar) + 8.72272e+02 + + Step Time + 54 54.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.94118e+01 4.67123e+01 1.68352e+01 1.47855e+01 -4.69055e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49733e+03 -2.68553e+02 4.67230e+02 1.41515e+02 -2.06408e+03 + Pressure (bar) + 6.73077e+02 + + Step Time + 55 55.00000 + + Step Time + 56 56.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 9.83295e+00 4.64841e+01 1.66399e+01 1.46527e+01 -4.69586e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49809e+03 -2.69388e+02 4.67291e+02 1.40801e+02 -2.07647e+03 + Pressure (bar) + 7.72972e+02 + + Step Time + 57 57.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 2.34792e+01 4.57831e+01 1.63400e+01 1.46595e+01 -4.68601e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49642e+03 -2.82665e+02 4.60529e+02 1.39256e+02 -2.08373e+03 + Pressure (bar) + 4.72552e+02 + + Step Time + 58 58.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.05886e+01 4.55605e+01 1.60927e+01 1.44952e+01 -4.69431e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49761e+03 -2.83300e+02 4.60837e+02 1.38245e+02 -2.09979e+03 + Pressure (bar) + 6.39938e+02 + + Step Time + 59 59.00000 + + Step Time + 60 60.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.26221e+01 4.42897e+01 1.61288e+01 1.45601e+01 -4.68872e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49676e+03 -2.85684e+02 4.59181e+02 1.38295e+02 -2.10206e+03 + Pressure (bar) + 5.30845e+02 + + Step Time + 61 61.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.22712e+01 4.58316e+01 1.59233e+01 1.44478e+01 -4.69472e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49761e+03 -2.87027e+02 4.58874e+02 1.37376e+02 -2.10461e+03 + Pressure (bar) + 6.22894e+02 + + Step Time + 62 62.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.60544e+01 4.43158e+01 1.60176e+01 1.45543e+01 -4.68666e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49640e+03 -2.89412e+02 4.56952e+02 1.37656e+02 -2.10495e+03 + Pressure (bar) + 4.60811e+02 + + Step Time + 63 63.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.62385e+01 4.67146e+01 1.57616e+01 1.44081e+01 -4.69570e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49769e+03 -2.90466e+02 4.56985e+02 1.36479e+02 -2.10626e+03 + Pressure (bar) + 6.05584e+02 + + Step Time + 64 64.00000 + + Step Time + 65 65.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 9.25788e+00 4.37376e+01 1.58368e+01 1.44745e+01 -4.68986e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49682e+03 -2.91710e+02 4.55844e+02 1.36771e+02 -2.11730e+03 + Pressure (bar) + 5.06053e+02 + + Step Time + 66 66.00000 + + Step Time + 67 67.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.08194e+01 4.46955e+01 1.56290e+01 1.43988e+01 -4.69273e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49718e+03 -2.94846e+02 4.54135e+02 1.35696e+02 -2.12135e+03 + Pressure (bar) + 5.24987e+02 + + Step Time + 68 68.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 9.85600e+00 4.33069e+01 1.56671e+01 1.44471e+01 -4.68813e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49650e+03 -2.96213e+02 4.52937e+02 1.35806e+02 -2.12538e+03 + Pressure (bar) + 4.38294e+02 + + Step Time + 69 69.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.23657e+01 4.49715e+01 1.54787e+01 1.43647e+01 -4.69307e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49717e+03 -2.98076e+02 4.52075e+02 1.34813e+02 -2.12588e+03 + Pressure (bar) + 5.02288e+02 + + Step Time + 70 70.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.14752e+01 4.31209e+01 1.55525e+01 1.44392e+01 -4.68633e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49618e+03 -2.99589e+02 4.50567e+02 1.35079e+02 -2.13022e+03 + Pressure (bar) + 3.76832e+02 + + Step Time + 71 71.00000 + + Step Time + 72 72.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.90851e+00 4.34997e+01 1.54403e+01 1.43799e+01 -4.69015e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49672e+03 -3.00248e+02 4.50398e+02 1.34506e+02 -2.13452e+03 + Pressure (bar) + 4.39472e+02 + + Step Time + 73 73.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.32435e+01 4.30504e+01 1.54164e+01 1.44238e+01 -4.68471e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49589e+03 -3.03204e+02 4.47901e+02 1.34211e+02 -2.13553e+03 + Pressure (bar) + 3.14170e+02 + + Step Time + 74 74.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 9.48378e+00 4.35739e+01 1.52750e+01 1.43462e+01 -4.69040e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49669e+03 -3.03792e+02 4.47898e+02 1.33462e+02 -2.14114e+03 + Pressure (bar) + 4.11078e+02 + + Step Time + 75 75.00000 + + Step Time + 76 76.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 9.50790e+00 4.26727e+01 1.52931e+01 1.43807e+01 -4.68652e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49612e+03 -3.05025e+02 4.46693e+02 1.33479e+02 -2.14380e+03 + Pressure (bar) + 3.35080e+02 + + Step Time + 77 77.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 9.77251e+00 4.35493e+01 1.51690e+01 1.43274e+01 -4.69033e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49664e+03 -3.06151e+02 4.46121e+02 1.32752e+02 -2.14579e+03 + Pressure (bar) + 3.88510e+02 + + Step Time + 78 78.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.10260e+01 4.25772e+01 1.52059e+01 1.43790e+01 -4.68488e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49584e+03 -3.07599e+02 4.44582e+02 1.32842e+02 -2.14752e+03 + Pressure (bar) + 2.81827e+02 + + Step Time + 79 79.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.05634e+01 4.37000e+01 1.50656e+01 1.43102e+01 -4.69061e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49665e+03 -3.08388e+02 4.44387e+02 1.32019e+02 -2.14968e+03 + Pressure (bar) + 3.71352e+02 + + Step Time + 80 80.00000 + + Step Time + 81 81.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.59261e+00 4.24627e+01 1.50965e+01 1.43433e+01 -4.68679e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49609e+03 -3.09193e+02 4.43451e+02 1.32135e+02 -2.15389e+03 + Pressure (bar) + 3.02641e+02 + + Step Time + 82 82.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.06252e+01 4.35300e+01 1.49223e+01 1.42923e+01 -4.69021e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49653e+03 -3.11757e+02 4.41583e+02 1.30946e+02 -2.15708e+03 + Pressure (bar) + 3.30507e+02 + + Step Time + 83 83.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 9.58894e+00 4.21872e+01 1.49692e+01 1.43402e+01 -4.68479e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49575e+03 -3.12765e+02 4.40299e+02 1.31129e+02 -2.16069e+03 + Pressure (bar) + 2.33351e+02 + + Step Time + 84 84.00000 + + Step Time + 85 85.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.38194e+00 4.25129e+01 1.48958e+01 1.43067e+01 -4.68768e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49615e+03 -3.13295e+02 4.40063e+02 1.30656e+02 -2.16332e+03 + Pressure (bar) + 2.78773e+02 + + Step Time + 86 86.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.08301e+01 4.21145e+01 1.48709e+01 1.43383e+01 -4.68334e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49550e+03 -3.15469e+02 4.37767e+02 1.30303e+02 -2.16543e+03 + Pressure (bar) + 1.80617e+02 + + Step Time + 87 87.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.44321e+00 4.24441e+01 1.47828e+01 1.42940e+01 -4.68760e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49610e+03 -3.15896e+02 4.37714e+02 1.29725e+02 -2.16928e+03 + Pressure (bar) + 2.51576e+02 + + Step Time + 88 88.00000 + + Step Time + 89 89.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.86737e+00 4.19378e+01 1.47822e+01 1.43161e+01 -4.68465e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49567e+03 -3.16966e+02 4.36474e+02 1.29613e+02 -2.17133e+03 + Pressure (bar) + 1.91213e+02 + + Step Time + 90 90.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.52366e+00 4.24096e+01 1.47072e+01 1.42865e+01 -4.68758e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49607e+03 -3.17650e+02 4.36058e+02 1.29065e+02 -2.17336e+03 + Pressure (bar) + 2.33765e+02 + + Step Time + 91 91.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 9.72771e+00 4.18492e+01 1.47183e+01 1.43200e+01 -4.68343e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49547e+03 -3.18878e+02 4.34524e+02 1.28992e+02 -2.17490e+03 + Pressure (bar) + 1.50091e+02 + + Step Time + 92 92.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.79661e+00 4.24535e+01 1.46307e+01 1.42801e+01 -4.68779e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49607e+03 -3.19415e+02 4.34348e+02 1.28356e+02 -2.17731e+03 + Pressure (bar) + 2.18741e+02 + + Step Time + 93 93.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.13683e+01 4.18866e+01 1.46640e+01 1.43299e+01 -4.68196e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49523e+03 -3.20721e+02 4.32546e+02 1.28397e+02 -2.17744e+03 + Pressure (bar) + 1.03997e+02 + + Step Time + 94 94.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 9.51269e+00 4.26444e+01 1.45549e+01 1.42753e+01 -4.68836e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49613e+03 -3.21148e+02 4.32635e+02 1.27602e+02 -2.18074e+03 + Pressure (bar) + 2.08740e+02 + + Step Time + 95 95.00000 + + Step Time + 96 96.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.44467e+00 4.16671e+01 1.45854e+01 1.43075e+01 -4.68425e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49554e+03 -3.21820e+02 4.31594e+02 1.27719e+02 -2.18373e+03 + Pressure (bar) + 1.34756e+02 + + Step Time + 97 97.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.00047e+01 4.27234e+01 1.44816e+01 1.42739e+01 -4.68859e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49614e+03 -3.22957e+02 4.30749e+02 1.26823e+02 -2.18473e+03 + Pressure (bar) + 1.91935e+02 + + Step Time + 98 98.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 9.45845e+00 4.15586e+01 1.45309e+01 1.43213e+01 -4.68271e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49530e+03 -3.23763e+02 4.29379e+02 1.27039e+02 -2.18746e+03 + Pressure (bar) + 8.66302e+01 + + Step Time + 99 99.00000 + + Step Time + 100 100.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.02488e+00 4.18210e+01 1.44726e+01 1.42946e+01 -4.68600e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49576e+03 -3.24108e+02 4.29280e+02 1.26571e+02 -2.19009e+03 + Pressure (bar) + 1.39661e+02 + + Step Time + 101 101.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.07206e+01 4.15319e+01 1.44621e+01 1.43361e+01 -4.68134e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49507e+03 -3.26053e+02 4.26686e+02 1.26154e+02 -2.19192e+03 + Pressure (bar) + 3.48186e+01 + + Step Time + 102 102.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.10979e+00 4.17880e+01 1.43889e+01 1.42993e+01 -4.68615e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49575e+03 -3.26340e+02 4.26776e+02 1.25560e+02 -2.19585e+03 + Pressure (bar) + 1.16434e+02 + + Step Time + 103 103.00000 + + Step Time + 104 104.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.62990e+00 4.13322e+01 1.43987e+01 1.43264e+01 -4.68295e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49529e+03 -3.27207e+02 4.25481e+02 1.25462e+02 -2.19755e+03 + Pressure (bar) + 5.32818e+01 + + Step Time + 105 105.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.24094e+00 4.17950e+01 1.43401e+01 1.43040e+01 -4.68636e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49576e+03 -3.27685e+02 4.25210e+02 1.24913e+02 -2.19933e+03 + Pressure (bar) + 1.04803e+02 + + Step Time + 106 106.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 9.47625e+00 4.12754e+01 1.43647e+01 1.43431e+01 -4.68182e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49511e+03 -3.28636e+02 4.23654e+02 1.24891e+02 -2.20042e+03 + Pressure (bar) + 1.64589e+01 + + Step Time + 107 107.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.60275e+00 4.18873e+01 1.42921e+01 1.43105e+01 -4.68683e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49581e+03 -3.29027e+02 4.23620e+02 1.24225e+02 -2.20259e+03 + Pressure (bar) + 9.63192e+01 + + Step Time + 108 108.00000 + + Step Time + 109 109.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.00316e+00 4.12232e+01 1.43143e+01 1.43361e+01 -4.68361e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49535e+03 -3.29524e+02 4.22713e+02 1.24285e+02 -2.20468e+03 + Pressure (bar) + 3.78943e+01 + + Step Time + 110 110.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.82799e+00 4.18953e+01 1.42452e+01 1.43223e+01 -4.68704e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49582e+03 -3.30512e+02 4.21771e+02 1.23471e+02 -2.20649e+03 + Pressure (bar) + 8.08106e+01 + + Step Time + 111 111.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.54684e+00 4.10787e+01 1.42811e+01 1.43598e+01 -4.68240e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49517e+03 -3.31118e+02 4.20571e+02 1.23601e+02 -2.20853e+03 + Pressure (bar) + -2.46937e+00 + + Step Time + 112 112.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 9.43732e+00 4.20459e+01 1.42072e+01 1.43333e+01 -4.68762e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49589e+03 -3.31709e+02 4.20270e+02 1.22807e+02 -2.20919e+03 + Pressure (bar) + 7.51728e+01 + + Step Time + 113 113.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 9.77284e+00 4.10531e+01 1.42642e+01 1.43869e+01 -4.68096e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49495e+03 -3.32407e+02 4.18732e+02 1.23069e+02 -2.21076e+03 + Pressure (bar) + -4.42079e+01 + + Step Time + 114 114.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.07581e+01 4.24037e+01 1.41717e+01 1.43453e+01 -4.68864e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49602e+03 -3.32827e+02 4.18867e+02 1.22128e+02 -2.21086e+03 + Pressure (bar) + 7.59155e+01 + + Step Time + 115 115.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.23428e+01 4.12496e+01 1.42604e+01 1.44220e+01 -4.67907e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49467e+03 -3.33610e+02 4.16908e+02 1.22609e+02 -2.21117e+03 + Pressure (bar) + -9.49666e+01 + + Step Time + 116 116.00000 + + Step Time + 117 117.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.68488e+00 4.11041e+01 1.41945e+01 1.43856e+01 -4.68468e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49546e+03 -3.33757e+02 4.17234e+02 1.22000e+02 -2.21730e+03 + Pressure (bar) + 2.70803e+00 + + Step Time + 118 118.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.60577e+01 4.15006e+01 1.42032e+01 1.45192e+01 -4.67664e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49429e+03 -3.37741e+02 4.10687e+02 1.20536e+02 -2.21921e+03 + Pressure (bar) + -2.13762e+02 + + Step Time + 119 119.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.67496e+00 4.08984e+01 1.41179e+01 1.44688e+01 -4.68496e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49546e+03 -3.37823e+02 4.11386e+02 1.19700e+02 -2.22972e+03 + Pressure (bar) + -5.60496e+01 + + Step Time + 120 120.00000 + + Step Time + 121 121.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.04131e+01 4.06125e+01 1.41575e+01 1.45339e+01 -4.67962e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49470e+03 -3.39015e+02 4.09029e+02 1.19467e+02 -2.23018e+03 + Pressure (bar) + -1.46249e+02 + + Step Time + 122 122.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.89620e+00 4.09217e+01 1.40985e+01 1.45048e+01 -4.68572e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49555e+03 -3.39197e+02 4.09328e+02 1.18792e+02 -2.23390e+03 + Pressure (bar) + -5.07095e+01 + + Step Time + 123 123.00000 + + Step Time + 124 124.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.18019e+00 4.04031e+01 1.41303e+01 1.45420e+01 -4.68191e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49502e+03 -3.39710e+02 4.08118e+02 1.18831e+02 -2.23520e+03 + Pressure (bar) + -1.25546e+02 + + Step Time + 125 125.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.17605e+00 4.09804e+01 1.40889e+01 1.45306e+01 -4.68630e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49563e+03 -3.40066e+02 4.07968e+02 1.18201e+02 -2.23644e+03 + Pressure (bar) + -5.89008e+01 + + Step Time + 126 126.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 9.01083e+00 4.03416e+01 1.41374e+01 1.45808e+01 -4.68080e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49486e+03 -3.40634e+02 4.06482e+02 1.18351e+02 -2.23727e+03 + Pressure (bar) + -1.59831e+02 + + Step Time + 127 127.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.80911e+00 4.11537e+01 1.40806e+01 1.45582e+01 -4.68724e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49576e+03 -3.40918e+02 4.06645e+02 1.17574e+02 -2.23854e+03 + Pressure (bar) + -5.77782e+01 + + Step Time + 128 128.00000 + + Step Time + 129 129.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.56293e+00 4.03161e+01 1.41150e+01 1.45901e+01 -4.68326e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49520e+03 -3.41226e+02 4.05731e+02 1.17742e+02 -2.24105e+03 + Pressure (bar) + -1.26372e+02 + + Step Time + 130 130.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 9.17922e+00 4.11563e+01 1.40796e+01 1.46134e+01 -4.68781e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49583e+03 -3.42325e+02 4.04293e+02 1.16607e+02 -2.24291e+03 + Pressure (bar) + -7.36345e+01 + + Step Time + 131 131.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.06344e+00 4.00963e+01 1.41311e+01 1.46595e+01 -4.68200e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49501e+03 -3.42706e+02 4.03039e+02 1.16885e+02 -2.24553e+03 + Pressure (bar) + -1.72594e+02 + + Step Time + 132 132.00000 + + Step Time + 133 133.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.59623e+00 4.04297e+01 1.41041e+01 1.46535e+01 -4.68543e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49549e+03 -3.42950e+02 4.02954e+02 1.16404e+02 -2.24699e+03 + Pressure (bar) + -1.19013e+02 + + Step Time + 134 134.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.68516e+00 4.00088e+01 1.41463e+01 1.47067e+01 -4.68112e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49489e+03 -3.43600e+02 4.01342e+02 1.16360e+02 -2.24792e+03 + Pressure (bar) + -2.02643e+02 + + Step Time + 135 135.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.81534e+00 4.04651e+01 1.41076e+01 1.46928e+01 -4.68615e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49559e+03 -3.43812e+02 4.01471e+02 1.15751e+02 -2.24978e+03 + Pressure (bar) + -1.22077e+02 + + Step Time + 136 136.00000 + + Step Time + 137 137.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.59452e+00 3.99661e+01 1.41368e+01 1.47245e+01 -4.68304e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49515e+03 -3.44136e+02 4.00555e+02 1.15812e+02 -2.25118e+03 + Pressure (bar) + -1.78497e+02 + + Step Time + 138 138.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.00385e+00 4.04684e+01 1.41151e+01 1.47331e+01 -4.68666e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49566e+03 -3.44608e+02 4.00049e+02 1.15149e+02 -2.25243e+03 + Pressure (bar) + -1.28009e+02 + + Step Time + 139 139.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.00769e+00 3.98258e+01 1.41577e+01 1.47763e+01 -4.68215e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49503e+03 -3.44995e+02 3.98854e+02 1.15290e+02 -2.25379e+03 + Pressure (bar) + -2.09015e+02 + + Step Time + 140 140.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.44325e+00 4.05673e+01 1.41228e+01 1.47714e+01 -4.68749e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49577e+03 -3.45324e+02 3.98779e+02 1.14567e+02 -2.25453e+03 + Pressure (bar) + -1.27765e+02 + + Step Time + 141 141.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.92218e+00 3.97577e+01 1.41838e+01 1.48292e+01 -4.68094e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49485e+03 -3.45764e+02 3.97249e+02 1.14851e+02 -2.25550e+03 + Pressure (bar) + -2.44283e+02 + + Step Time + 142 142.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 9.39853e+00 4.08250e+01 1.41308e+01 1.48104e+01 -4.68875e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49594e+03 -3.46011e+02 3.97577e+02 1.13956e+02 -2.25595e+03 + Pressure (bar) + -1.21079e+02 + + Step Time + 143 143.00000 + + Step Time + 144 144.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.37107e+00 3.97494e+01 1.41725e+01 1.48469e+01 -4.68399e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49528e+03 -3.46258e+02 3.96599e+02 1.14209e+02 -2.25927e+03 + Pressure (bar) + -2.00963e+02 + + Step Time + 145 145.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 9.83125e+00 4.07417e+01 1.41778e+01 1.49332e+01 -4.68961e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49606e+03 -3.47834e+02 3.94015e+02 1.12528e+02 -2.26236e+03 + Pressure (bar) + -1.48450e+02 + + Step Time + 146 146.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.93234e+00 3.93957e+01 1.42400e+01 1.49868e+01 -4.68256e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49508e+03 -3.48144e+02 3.92633e+02 1.12931e+02 -2.26578e+03 + Pressure (bar) + -2.63745e+02 + + Step Time + 147 147.00000 + + Step Time + 148 148.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.61711e+00 3.98243e+01 1.42176e+01 1.49856e+01 -4.68681e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49567e+03 -3.48359e+02 3.92638e+02 1.12375e+02 -2.26706e+03 + Pressure (bar) + -1.95871e+02 + + Step Time + 149 149.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.63373e+00 3.93079e+01 1.42734e+01 1.50454e+01 -4.68164e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49495e+03 -3.48822e+02 3.91100e+02 1.12489e+02 -2.26760e+03 + Pressure (bar) + -2.91611e+02 + + Step Time + 150 150.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.01528e+00 3.99161e+01 1.42375e+01 1.50349e+01 -4.68785e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49581e+03 -3.49003e+02 3.91376e+02 1.11779e+02 -2.26915e+03 + Pressure (bar) + -1.92360e+02 + + Step Time + 151 151.00000 + + Step Time + 152 152.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.39652e+00 3.92696e+01 1.42741e+01 1.50706e+01 -4.68407e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49529e+03 -3.49245e+02 3.90452e+02 1.11932e+02 -2.27082e+03 + Pressure (bar) + -2.58482e+02 + + Step Time + 153 153.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.33194e+00 3.99297e+01 1.42673e+01 1.50988e+01 -4.68861e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49592e+03 -3.49767e+02 3.89796e+02 1.11104e+02 -2.27185e+03 + Pressure (bar) + -1.97101e+02 + + Step Time + 154 154.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.84352e+00 3.90864e+01 1.43196e+01 1.51477e+01 -4.68310e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49515e+03 -3.50062e+02 3.88549e+02 1.11369e+02 -2.27358e+03 + Pressure (bar) + -2.92891e+02 + + Step Time + 155 155.00000 + + Step Time + 156 156.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.29251e+00 3.93473e+01 1.43047e+01 1.51488e+01 -4.68643e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49562e+03 -3.50217e+02 3.88562e+02 1.10939e+02 -2.27493e+03 + Pressure (bar) + -2.40722e+02 + + Step Time + 157 157.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.41414e+00 3.89644e+01 1.43646e+01 1.52234e+01 -4.68237e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49505e+03 -3.50825e+02 3.86745e+02 1.10814e+02 -2.27603e+03 + Pressure (bar) + -3.23139e+02 + + Step Time + 158 158.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.40864e+00 3.93152e+01 1.43400e+01 1.52181e+01 -4.68725e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49573e+03 -3.50963e+02 3.86960e+02 1.10253e+02 -2.27789e+03 + Pressure (bar) + -2.44215e+02 + + Step Time + 159 159.00000 + + Step Time + 160 160.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.46026e+00 3.89034e+01 1.43759e+01 1.52582e+01 -4.68429e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49532e+03 -3.51247e+02 3.85982e+02 1.10288e+02 -2.27898e+03 + Pressure (bar) + -2.99287e+02 + + Step Time + 161 161.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.53415e+00 3.92961e+01 1.43684e+01 1.52719e+01 -4.68787e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49582e+03 -3.51507e+02 3.85768e+02 1.09744e+02 -2.28003e+03 + Pressure (bar) + -2.46632e+02 + + Step Time + 162 162.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.85662e+00 3.87677e+01 1.44171e+01 1.53231e+01 -4.68356e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49522e+03 -3.51834e+02 3.84524e+02 1.09862e+02 -2.28098e+03 + Pressure (bar) + -3.25655e+02 + + Step Time + 163 163.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.83156e+00 3.93445e+01 1.43973e+01 1.53266e+01 -4.68879e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49595e+03 -3.52039e+02 3.84610e+02 1.09211e+02 -2.28195e+03 + Pressure (bar) + -2.44634e+02 + + Step Time + 164 164.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.68953e+00 3.86861e+01 1.44625e+01 1.53907e+01 -4.68249e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49507e+03 -3.52400e+02 3.83050e+02 1.09478e+02 -2.28240e+03 + Pressure (bar) + -3.58000e+02 + + Step Time + 165 165.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.50870e+00 3.95181e+01 1.44265e+01 1.53827e+01 -4.69013e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49614e+03 -3.52564e+02 3.83493e+02 1.08642e+02 -2.28342e+03 + Pressure (bar) + -2.36386e+02 + + Step Time + 166 166.00000 + + Step Time + 167 167.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.24695e+00 3.86519e+01 1.44690e+01 1.54215e+01 -4.68553e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49549e+03 -3.52760e+02 3.82512e+02 1.08889e+02 -2.28575e+03 + Pressure (bar) + -3.14817e+02 + + Step Time + 168 168.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 9.00177e+00 3.95298e+01 1.44853e+01 1.54837e+01 -4.69120e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49629e+03 -3.53429e+02 3.81484e+02 1.07793e+02 -2.28663e+03 + Pressure (bar) + -2.42691e+02 + + Step Time + 169 169.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.75687e+00 3.83975e+01 1.45461e+01 1.55377e+01 -4.68443e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49534e+03 -3.53674e+02 3.80119e+02 1.08190e+02 -2.28916e+03 + Pressure (bar) + -3.57227e+02 + + Step Time + 170 170.00000 + + Step Time + 171 171.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.33745e+00 3.87555e+01 1.45335e+01 1.55430e+01 -4.68857e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49592e+03 -3.53827e+02 3.80197e+02 1.07678e+02 -2.29039e+03 + Pressure (bar) + -2.92250e+02 + + Step Time + 172 172.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.40149e+00 3.82905e+01 1.45976e+01 1.56129e+01 -4.68361e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49523e+03 -3.54229e+02 3.78613e+02 1.07770e+02 -2.29086e+03 + Pressure (bar) + -3.85730e+02 + + Step Time + 173 173.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.61817e+00 3.87946e+01 1.45731e+01 1.56106e+01 -4.68966e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49608e+03 -3.54361e+02 3.78952e+02 1.07101e+02 -2.29248e+03 + Pressure (bar) + -2.88743e+02 + + Step Time + 174 174.00000 + + Step Time + 175 175.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.28996e+00 3.82410e+01 1.46125e+01 1.56501e+01 -4.68603e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49557e+03 -3.54563e+02 3.78018e+02 1.07246e+02 -2.29376e+03 + Pressure (bar) + -3.53237e+02 + + Step Time + 176 176.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.86806e+00 3.87937e+01 1.46160e+01 1.56809e+01 -4.69050e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49620e+03 -3.54886e+02 3.77675e+02 1.06548e+02 -2.29459e+03 + Pressure (bar) + -2.89783e+02 + + Step Time + 177 177.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.72017e+00 3.80701e+01 1.46703e+01 1.57331e+01 -4.68519e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49546e+03 -3.55131e+02 3.76428e+02 1.06804e+02 -2.29585e+03 + Pressure (bar) + -3.83308e+02 + + Step Time + 178 178.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.42292e+00 3.89093e+01 1.46544e+01 1.57449e+01 -4.69170e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49637e+03 -3.55348e+02 3.76580e+02 1.06015e+02 -2.29608e+03 + Pressure (bar) + -2.83673e+02 + + Step Time + 179 179.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.70372e+00 3.79841e+01 1.47281e+01 1.58123e+01 -4.68393e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49529e+03 -3.55632e+02 3.74937e+02 1.06455e+02 -2.29698e+03 + Pressure (bar) + -4.19541e+02 + + Step Time + 180 180.00000 + + Step Time + 181 181.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.08936e+00 3.81596e+01 1.47085e+01 1.58089e+01 -4.68867e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49595e+03 -3.55711e+02 3.75261e+02 1.05949e+02 -2.29937e+03 + Pressure (bar) + -3.41608e+02 + + Step Time + 182 182.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.01889e+01 3.78494e+01 1.48529e+01 1.59921e+01 -4.68301e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49516e+03 -3.56758e+02 3.71713e+02 1.05477e+02 -2.30053e+03 + Pressure (bar) + -4.74206e+02 + + Step Time + 183 183.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.15950e+00 3.79787e+01 1.48199e+01 1.59804e+01 -4.69007e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49615e+03 -3.56821e+02 3.72351e+02 1.04775e+02 -2.30459e+03 + Pressure (bar) + -3.53328e+02 + + Step Time + 184 184.00000 + + Step Time + 185 185.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.04375e+00 3.75544e+01 1.48872e+01 1.60563e+01 -4.68584e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49556e+03 -3.57194e+02 3.70804e+02 1.04795e+02 -2.30530e+03 + Pressure (bar) + -4.32740e+02 + + Step Time + 186 186.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.31624e+00 3.79552e+01 1.48719e+01 1.60604e+01 -4.69108e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49629e+03 -3.57307e+02 3.71083e+02 1.04212e+02 -2.30679e+03 + Pressure (bar) + -3.49561e+02 + + Step Time + 187 187.00000 + + Step Time + 188 188.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.20697e+00 3.75106e+01 1.49115e+01 1.61018e+01 -4.68797e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49586e+03 -3.57493e+02 3.70186e+02 1.04312e+02 -2.30781e+03 + Pressure (bar) + -4.06560e+02 + + Step Time + 189 189.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.46474e+00 3.79224e+01 1.49197e+01 1.61328e+01 -4.69186e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49641e+03 -3.57728e+02 3.69949e+02 1.03731e+02 -2.30871e+03 + Pressure (bar) + -3.50753e+02 + + Step Time + 190 190.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.56564e+00 3.73442e+01 1.49730e+01 1.61863e+01 -4.68730e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49577e+03 -3.57950e+02 3.68766e+02 1.03922e+02 -2.30965e+03 + Pressure (bar) + -4.32933e+02 + + Step Time + 191 191.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.80416e+00 3.79682e+01 1.49653e+01 1.62026e+01 -4.69295e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49656e+03 -3.58122e+02 3.68911e+02 1.03244e+02 -2.31028e+03 + Pressure (bar) + -3.46146e+02 + + Step Time + 192 192.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.35485e+00 3.72368e+01 1.50354e+01 1.62695e+01 -4.68626e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49563e+03 -3.58374e+02 3.67377e+02 1.03593e+02 -2.31082e+03 + Pressure (bar) + -4.65154e+02 + + Step Time + 193 193.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.55332e+00 3.81487e+01 1.50102e+01 1.62728e+01 -4.69449e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49678e+03 -3.58508e+02 3.67931e+02 1.02722e+02 -2.31134e+03 + Pressure (bar) + -3.34880e+02 + + Step Time + 194 194.00000 + + Step Time + 195 195.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.04658e+00 3.72202e+01 1.50553e+01 1.63132e+01 -4.68958e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49609e+03 -3.58649e+02 3.66934e+02 1.03018e+02 -2.31385e+03 + Pressure (bar) + -4.17819e+02 + + Step Time + 196 196.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 9.04146e+00 3.80831e+01 1.51189e+01 1.64318e+01 -4.69590e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49698e+03 -3.59321e+02 3.65602e+02 1.01775e+02 -2.31495e+03 + Pressure (bar) + -3.42906e+02 + + Step Time + 197 197.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.43947e+00 3.68836e+01 1.51816e+01 1.64865e+01 -4.68888e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49600e+03 -3.59495e+02 3.64241e+02 1.02220e+02 -2.31774e+03 + Pressure (bar) + -4.60142e+02 + + Step Time + 198 198.00000 + + Step Time + 199 199.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.29423e+00 3.72878e+01 1.51790e+01 1.65033e+01 -4.69332e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49663e+03 -3.59630e+02 3.64336e+02 1.01683e+02 -2.31867e+03 + Pressure (bar) + -3.91108e+02 + + Step Time + 200 200.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.81448e+00 3.67558e+01 1.52417e+01 1.65677e+01 -4.68845e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49595e+03 -3.59870e+02 3.63001e+02 1.01869e+02 -2.31926e+03 + Pressure (bar) + -4.80233e+02 + + Step Time + 201 201.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.73243e+00 3.73782e+01 1.52294e+01 1.65792e+01 -4.69475e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49683e+03 -3.59999e+02 3.63332e+02 1.01174e+02 -2.32010e+03 + Pressure (bar) + -3.81532e+02 + + Step Time + 202 202.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.56372e+00 3.66687e+01 1.53054e+01 1.66517e+01 -4.68767e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49584e+03 -3.60240e+02 3.61716e+02 1.01553e+02 -2.32031e+03 + Pressure (bar) + -5.07817e+02 + + Step Time + 203 203.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.67677e+00 3.76243e+01 1.52782e+01 1.66544e+01 -4.69661e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49709e+03 -3.60355e+02 3.62406e+02 1.00638e+02 -2.32087e+03 + Pressure (bar) + -3.65498e+02 + + Step Time + 204 204.00000 + + Step Time + 205 205.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.98822e+00 3.66400e+01 1.53250e+01 1.66957e+01 -4.69149e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49638e+03 -3.60481e+02 3.61389e+02 1.00957e+02 -2.32356e+03 + Pressure (bar) + -4.51742e+02 + + Step Time + 206 206.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 9.38082e+00 3.75838e+01 1.54127e+01 1.68468e+01 -4.69844e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49736e+03 -3.61198e+02 3.59836e+02 9.95839e+01 -2.32461e+03 + Pressure (bar) + -3.72328e+02 + + Step Time + 207 207.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.29361e+00 3.62631e+01 1.54768e+01 1.69015e+01 -4.69115e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49634e+03 -3.61349e+02 3.58463e+02 1.00061e+02 -2.32792e+03 + Pressure (bar) + -4.92627e+02 + + Step Time + 208 208.00000 + + Step Time + 209 209.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.38196e+00 3.67187e+01 1.54793e+01 1.69254e+01 -4.69581e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49699e+03 -3.61495e+02 3.58529e+02 9.94926e+01 -2.32866e+03 + Pressure (bar) + -4.20750e+02 + + Step Time + 210 210.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.65265e+00 3.61242e+01 1.55412e+01 1.69868e+01 -4.69073e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49629e+03 -3.61689e+02 3.57253e+02 9.97298e+01 -2.32938e+03 + Pressure (bar) + -5.12378e+02 + + Step Time + 211 211.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.90668e+00 3.68298e+01 1.55323e+01 1.70037e+01 -4.69731e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49721e+03 -3.61822e+02 3.57588e+02 9.90061e+01 -2.32986e+03 + Pressure (bar) + -4.10069e+02 + + Step Time + 212 212.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.39408e+00 3.60268e+01 1.56095e+01 1.70752e+01 -4.68992e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49618e+03 -3.62026e+02 3.55990e+02 9.94328e+01 -2.33037e+03 + Pressure (bar) + -5.40477e+02 + + Step Time + 213 213.00000 + + Step Time + 214 214.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.90729e+00 3.61843e+01 1.55959e+01 1.70774e+01 -4.69460e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49683e+03 -3.62084e+02 3.56357e+02 9.89569e+01 -2.33253e+03 + Pressure (bar) + -4.63848e+02 + + Step Time + 215 215.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.82765e+00 3.57498e+01 1.57682e+01 1.72909e+01 -4.69041e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49626e+03 -3.62846e+02 3.53140e+02 9.84803e+01 -2.33454e+03 + Pressure (bar) + -5.71742e+02 + + Step Time + 216 216.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.12669e+00 3.60657e+01 1.57465e+01 1.72907e+01 -4.69708e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49719e+03 -3.62910e+02 3.53730e+02 9.78249e+01 -2.33701e+03 + Pressure (bar) + -4.60097e+02 + + Step Time + 217 217.00000 + + Step Time + 218 218.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.25830e+00 3.56041e+01 1.58000e+01 1.73464e+01 -4.69342e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49668e+03 -3.63077e+02 3.52680e+02 9.79549e+01 -2.33781e+03 + Pressure (bar) + -5.26304e+02 + + Step Time + 219 219.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.40575e+00 3.60908e+01 1.58034e+01 1.73722e+01 -4.69834e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49737e+03 -3.63214e+02 3.52784e+02 9.73740e+01 -2.33845e+03 + Pressure (bar) + -4.51688e+02 + + Step Time + 220 220.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.64497e+00 3.54651e+01 1.58683e+01 1.74354e+01 -4.69297e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49662e+03 -3.63387e+02 3.51489e+02 9.76423e+01 -2.33916e+03 + Pressure (bar) + -5.47892e+02 + + Step Time + 221 221.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.99503e+00 3.62200e+01 1.58591e+01 1.74532e+01 -4.69994e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49760e+03 -3.63511e+02 3.51889e+02 9.69005e+01 -2.33949e+03 + Pressure (bar) + -4.39623e+02 + + Step Time + 222 222.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.44834e+00 3.53724e+01 1.59404e+01 1.75273e+01 -4.69213e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49651e+03 -3.63694e+02 3.50246e+02 9.73661e+01 -2.34000e+03 + Pressure (bar) + -5.76931e+02 + + Step Time + 223 223.00000 + + Step Time + 224 224.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.87076e+00 3.55326e+01 1.59256e+01 1.75292e+01 -4.69708e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49720e+03 -3.63747e+02 3.50661e+02 9.68759e+01 -2.34225e+03 + Pressure (bar) + -4.95655e+02 + + Step Time + 225 225.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 9.00613e+00 3.51268e+01 1.60950e+01 1.77339e+01 -4.69248e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49657e+03 -3.64387e+02 3.47657e+02 9.65337e+01 -2.34350e+03 + Pressure (bar) + -6.07522e+02 + + Step Time + 226 226.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.11537e+00 3.54405e+01 1.60705e+01 1.77322e+01 -4.69957e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49756e+03 -3.64446e+02 3.48324e+02 9.58565e+01 -2.34617e+03 + Pressure (bar) + -4.88996e+02 + + Step Time + 227 227.00000 + + Step Time + 228 228.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.26800e+00 3.49589e+01 1.61272e+01 1.77903e+01 -4.69567e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49702e+03 -3.64599e+02 3.47245e+02 9.60097e+01 -2.34692e+03 + Pressure (bar) + -5.59621e+02 + + Step Time + 229 229.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.43009e+00 3.54787e+01 1.61289e+01 1.78153e+01 -4.70091e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49776e+03 -3.64724e+02 3.47418e+02 9.54182e+01 -2.34749e+03 + Pressure (bar) + -4.79604e+02 + + Step Time + 230 230.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.70526e+00 3.48245e+01 1.61980e+01 1.78814e+01 -4.69518e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49696e+03 -3.64883e+02 3.46076e+02 9.57172e+01 -2.34813e+03 + Pressure (bar) + -5.81999e+02 + + Step Time + 231 231.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.09414e+00 3.56318e+01 1.61856e+01 1.78975e+01 -4.70262e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49800e+03 -3.64995e+02 3.46568e+02 9.49550e+01 -2.34836e+03 + Pressure (bar) + -4.65806e+02 + + Step Time + 232 232.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.61467e+00 3.47453e+01 1.62726e+01 1.79754e+01 -4.69427e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49684e+03 -3.65163e+02 3.44849e+02 9.54626e+01 -2.34877e+03 + Pressure (bar) + -6.12399e+02 + + Step Time + 233 233.00000 + + Step Time + 234 234.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.83666e+00 3.48953e+01 1.62552e+01 1.79757e+01 -4.69957e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49758e+03 -3.65212e+02 3.45328e+02 9.49554e+01 -2.35124e+03 + Pressure (bar) + -5.25019e+02 + + Step Time + 235 235.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 9.29166e+00 3.45110e+01 1.64341e+01 1.81890e+01 -4.69459e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49689e+03 -3.65810e+02 3.42276e+02 9.46581e+01 -2.35204e+03 + Pressure (bar) + -6.44260e+02 + + Step Time + 236 236.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.11001e+00 3.48140e+01 1.64051e+01 1.81843e+01 -4.70222e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49796e+03 -3.65864e+02 3.43038e+02 9.39541e+01 -2.35502e+03 + Pressure (bar) + -5.16413e+02 + + Step Time + 237 237.00000 + + Step Time + 238 238.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.30956e+00 3.43098e+01 1.64657e+01 1.82452e+01 -4.69800e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49737e+03 -3.66007e+02 3.41915e+02 9.41311e+01 -2.35570e+03 + Pressure (bar) + -5.92352e+02 + + Step Time + 239 239.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.46715e+00 3.48699e+01 1.64637e+01 1.82675e+01 -4.70365e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49816e+03 -3.66119e+02 3.42175e+02 9.35262e+01 -2.35622e+03 + Pressure (bar) + -5.05535e+02 + + Step Time + 240 240.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.81923e+00 3.41847e+01 1.65378e+01 1.83371e+01 -4.69746e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49730e+03 -3.66266e+02 3.40765e+02 9.38594e+01 -2.35676e+03 + Pressure (bar) + -6.15826e+02 + + Step Time + 241 241.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.22489e+00 3.50550e+01 1.65202e+01 1.83496e+01 -4.70548e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49842e+03 -3.66369e+02 3.41372e+02 9.30722e+01 -2.35690e+03 + Pressure (bar) + -4.89844e+02 + + Step Time + 242 242.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.87649e+00 3.41273e+01 1.66141e+01 1.84322e+01 -4.69644e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49717e+03 -3.66524e+02 3.39551e+02 9.36272e+01 -2.35716e+03 + Pressure (bar) + -6.48093e+02 + + Step Time + 243 243.00000 + + Step Time + 244 244.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.80525e+00 3.42577e+01 1.65927e+01 1.84296e+01 -4.70217e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49797e+03 -3.66569e+02 3.40107e+02 9.30989e+01 -2.35995e+03 + Pressure (bar) + -5.53120e+02 + + Step Time + 245 245.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 9.70190e+00 3.39036e+01 1.67854e+01 1.86572e+01 -4.69676e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49722e+03 -3.67151e+02 3.36906e+02 9.28207e+01 -2.36030e+03 + Pressure (bar) + -6.82128e+02 + + Step Time + 246 246.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.11187e+00 3.41862e+01 1.67500e+01 1.86479e+01 -4.70503e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49838e+03 -3.67201e+02 3.37784e+02 9.20845e+01 -2.36372e+03 + Pressure (bar) + -5.42659e+02 + + Step Time + 247 247.00000 + + Step Time + 248 248.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.38685e+00 3.36574e+01 1.68149e+01 1.87119e+01 -4.70044e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49774e+03 -3.67334e+02 3.36600e+02 9.22874e+01 -2.36432e+03 + Pressure (bar) + -6.24985e+02 + + Step Time + 249 249.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.52178e+00 3.42655e+01 1.68075e+01 1.87299e+01 -4.70656e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49860e+03 -3.67436e+02 3.36962e+02 9.16660e+01 -2.36479e+03 + Pressure (bar) + -5.29910e+02 + + Step Time + 250 250.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.99522e+00 3.35467e+01 1.68875e+01 1.88034e+01 -4.69980e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49766e+03 -3.67574e+02 3.35467e+02 9.20371e+01 -2.36519e+03 + Pressure (bar) + -6.49940e+02 + + Step Time + 251 251.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.39717e+00 3.44919e+01 1.68625e+01 1.88105e+01 -4.70854e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49888e+03 -3.67667e+02 3.36208e+02 9.12194e+01 -2.36526e+03 + Pressure (bar) + -5.11979e+02 + + Step Time + 252 252.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 9.25189e+00 3.35208e+01 1.69647e+01 1.88985e+01 -4.69865e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49750e+03 -3.67810e+02 3.34259e+02 9.18294e+01 -2.36529e+03 + Pressure (bar) + -6.84632e+02 + + Step Time + 253 253.00000 + + Step Time + 254 254.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.77601e+00 3.36195e+01 1.69379e+01 1.88918e+01 -4.70490e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49837e+03 -3.67852e+02 3.34910e+02 9.12747e+01 -2.36852e+03 + Pressure (bar) + -5.80318e+02 + + Step Time + 255 255.00000 + + Step Time + 256 256.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.50749e+00 3.32432e+01 1.70418e+01 1.90135e+01 -4.70193e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49797e+03 -3.68146e+02 3.33192e+02 9.11349e+01 -2.36968e+03 + Pressure (bar) + -6.48432e+02 + + Step Time + 257 257.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.89219e+00 3.35558e+01 1.70323e+01 1.90223e+01 -4.70656e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49861e+03 -3.68212e+02 3.33519e+02 9.06846e+01 -2.37083e+03 + Pressure (bar) + -5.74399e+02 + + Step Time + 258 258.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.97147e+00 3.31209e+01 1.71201e+01 1.91139e+01 -4.70166e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49793e+03 -3.68403e+02 3.31984e+02 9.08226e+01 -2.37091e+03 + Pressure (bar) + -6.68143e+02 + + Step Time + 259 259.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.22599e+00 3.36161e+01 1.70989e+01 1.91170e+01 -4.70830e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49886e+03 -3.68473e+02 3.32565e+02 9.02126e+01 -2.37221e+03 + Pressure (bar) + -5.61425e+02 + + Step Time + 260 260.00000 + + Step Time + 261 261.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.88882e+00 3.30873e+01 1.71466e+01 1.91619e+01 -4.70462e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49835e+03 -3.68556e+02 3.31689e+02 9.03925e+01 -2.37325e+03 + Pressure (bar) + -6.26692e+02 + + Step Time + 262 262.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.58479e+00 3.36461e+01 1.71687e+01 1.92145e+01 -4.70974e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49907e+03 -3.68737e+02 3.31548e+02 8.97611e+01 -2.37359e+03 + Pressure (bar) + -5.54486e+02 + + Step Time + 263 263.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.14421e+00 3.29037e+01 1.72310e+01 1.92703e+01 -4.70434e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49832e+03 -3.68829e+02 3.30386e+02 9.00577e+01 -2.37486e+03 + Pressure (bar) + -6.48359e+02 + + Step Time + 264 264.00000 + + Step Time + 265 265.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.82640e+00 3.31629e+01 1.72292e+01 1.92845e+01 -4.70791e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49882e+03 -3.68900e+02 3.30546e+02 8.96900e+01 -2.37569e+03 + Pressure (bar) + -5.93230e+02 + + Step Time + 266 266.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.39797e+00 3.27689e+01 1.73030e+01 1.93632e+01 -4.70426e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49831e+03 -3.69064e+02 3.29275e+02 8.97550e+01 -2.37622e+03 + Pressure (bar) + -6.64537e+02 + + Step Time + 267 267.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.02643e+00 3.31768e+01 1.72925e+01 1.93735e+01 -4.70936e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49903e+03 -3.69139e+02 3.29623e+02 8.92652e+01 -2.37712e+03 + Pressure (bar) + -5.84222e+02 + + Step Time + 268 268.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.89422e+00 3.26604e+01 1.73732e+01 1.94523e+01 -4.70383e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49826e+03 -3.69283e+02 3.28183e+02 8.94983e+01 -2.37719e+03 + Pressure (bar) + -6.85836e+02 + + Step Time + 269 269.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.50965e+00 3.32990e+01 1.73487e+01 1.94547e+01 -4.71113e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49928e+03 -3.69360e+02 3.28828e+02 8.88409e+01 -2.37807e+03 + Pressure (bar) + -5.69239e+02 + + Step Time + 270 270.00000 + + Step Time + 271 271.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.81036e+00 3.26574e+01 1.73964e+01 1.94973e+01 -4.70704e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49871e+03 -3.69428e+02 3.27939e+02 8.90604e+01 -2.37949e+03 + Pressure (bar) + -6.40104e+02 + + Step Time + 272 272.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.00236e+00 3.33293e+01 1.74404e+01 1.95821e+01 -4.71286e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49953e+03 -3.69693e+02 3.27474e+02 8.82701e+01 -2.37984e+03 + Pressure (bar) + -5.63276e+02 + + Step Time + 273 273.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.04724e+00 3.24204e+01 1.75049e+01 1.96371e+01 -4.70687e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49870e+03 -3.69771e+02 3.26264e+02 8.86147e+01 -2.38169e+03 + Pressure (bar) + -6.65290e+02 + + Step Time + 274 274.00000 + + Step Time + 275 275.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.92670e+00 3.27538e+01 1.75041e+01 1.96550e+01 -4.71083e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49925e+03 -3.69856e+02 3.26410e+02 8.82045e+01 -2.38237e+03 + Pressure (bar) + -6.04638e+02 + + Step Time + 276 276.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.31035e+00 3.22940e+01 1.75697e+01 1.97201e+01 -4.70666e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49867e+03 -3.69974e+02 3.25249e+02 8.83567e+01 -2.38285e+03 + Pressure (bar) + -6.81746e+02 + + Step Time + 277 277.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.23003e+00 3.28159e+01 1.75577e+01 1.97315e+01 -4.71230e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49946e+03 -3.70060e+02 3.25624e+02 8.78227e+01 -2.38345e+03 + Pressure (bar) + -5.93721e+02 + + Step Time + 278 278.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.84130e+00 3.21899e+01 1.76369e+01 1.98045e+01 -4.70611e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49860e+03 -3.70175e+02 3.24188e+02 8.81270e+01 -2.38369e+03 + Pressure (bar) + -7.04561e+02 + + Step Time + 279 279.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.90162e+00 3.30022e+01 1.76076e+01 1.98052e+01 -4.71417e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49973e+03 -3.70258e+02 3.24914e+02 8.74183e+01 -2.38405e+03 + Pressure (bar) + -5.76474e+02 + + Step Time + 280 280.00000 + + Step Time + 281 281.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.74972e+00 3.22202e+01 1.76569e+01 1.98471e+01 -4.70962e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49909e+03 -3.70316e+02 3.23988e+02 8.76739e+01 -2.38599e+03 + Pressure (bar) + -6.53910e+02 + + Step Time + 282 282.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.56535e+00 3.29862e+01 1.77558e+01 2.00092e+01 -4.71652e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50007e+03 -3.70777e+02 3.22660e+02 8.65443e+01 -2.38705e+03 + Pressure (bar) + -5.75671e+02 + + Step Time + 283 283.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.96932e+00 3.18680e+01 1.78243e+01 2.00651e+01 -4.70982e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49914e+03 -3.70844e+02 3.21376e+02 8.69360e+01 -2.38965e+03 + Pressure (bar) + -6.86727e+02 + + Step Time + 284 284.00000 + + Step Time + 285 285.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.08535e+00 3.22924e+01 1.78240e+01 2.00865e+01 -4.71426e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49976e+03 -3.70945e+02 3.21507e+02 8.64763e+01 -2.39015e+03 + Pressure (bar) + -6.18276e+02 + + Step Time + 286 286.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.24283e+00 3.17388e+01 1.78875e+01 2.01455e+01 -4.70952e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49910e+03 -3.71036e+02 3.20359e+02 8.66902e+01 -2.39078e+03 + Pressure (bar) + -7.03276e+02 + + Step Time + 287 287.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.52444e+00 3.24046e+01 1.78720e+01 2.01564e+01 -4.71582e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49999e+03 -3.71132e+02 3.20779e+02 8.61074e+01 -2.39099e+03 + Pressure (bar) + -6.05525e+02 + + Step Time + 288 288.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.82305e+00 3.16366e+01 1.79534e+01 2.02274e+01 -4.70884e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49901e+03 -3.71226e+02 3.19288e+02 8.64752e+01 -2.39154e+03 + Pressure (bar) + -7.28091e+02 + + Step Time + 289 289.00000 + + Step Time + 290 290.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.71069e+00 3.18501e+01 1.79341e+01 2.02244e+01 -4.71334e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49964e+03 -3.71271e+02 3.19708e+02 8.60908e+01 -2.39311e+03 + Pressure (bar) + -6.54762e+02 + + Step Time + 291 291.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.33790e+00 3.14724e+01 1.80686e+01 2.03773e+01 -4.70899e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49904e+03 -3.71590e+02 3.17415e+02 8.59507e+01 -2.39372e+03 + Pressure (bar) + -7.52247e+02 + + Step Time + 292 292.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.89483e+00 3.18320e+01 1.80356e+01 2.03668e+01 -4.71553e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49996e+03 -3.71644e+02 3.18102e+02 8.54157e+01 -2.39567e+03 + Pressure (bar) + -6.43981e+02 + + Step Time + 293 293.00000 + + Step Time + 294 294.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.03299e+00 3.13996e+01 1.80899e+01 2.04193e+01 -4.71193e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49946e+03 -3.71730e+02 3.17125e+02 8.55460e+01 -2.39629e+03 + Pressure (bar) + -7.09371e+02 + + Step Time + 295 295.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.14421e+00 3.18850e+01 1.80822e+01 2.04339e+01 -4.71684e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50015e+03 -3.71824e+02 3.17358e+02 8.50720e+01 -2.39671e+03 + Pressure (bar) + -6.34031e+02 + + Step Time + 296 296.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.38071e+00 3.12836e+01 1.81505e+01 2.04957e+01 -4.71150e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49940e+03 -3.71910e+02 3.16114e+02 8.53195e+01 -2.39728e+03 + Pressure (bar) + -7.28947e+02 + + Step Time + 297 297.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.67658e+00 3.20384e+01 1.81257e+01 2.04986e+01 -4.71850e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50038e+03 -3.72000e+02 3.16671e+02 8.47079e+01 -2.39739e+03 + Pressure (bar) + -6.19078e+02 + + Step Time + 298 298.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.10991e+00 3.12039e+01 1.82145e+01 2.05743e+01 -4.71065e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49929e+03 -3.72088e+02 3.15042e+02 8.51240e+01 -2.39782e+03 + Pressure (bar) + -7.56264e+02 + + Step Time + 299 299.00000 + + Step Time + 300 300.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.69899e+00 3.14154e+01 1.81888e+01 2.05660e+01 -4.71566e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49999e+03 -3.72132e+02 3.15557e+02 8.47163e+01 -2.39970e+03 + Pressure (bar) + -6.73644e+02 + + Step Time + 301 301.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.77246e+00 3.10592e+01 1.83316e+01 2.07263e+01 -4.71071e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49931e+03 -3.72458e+02 3.13058e+02 8.45853e+01 -2.39994e+03 + Pressure (bar) + -7.83215e+02 + + Step Time + 302 302.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.91568e+00 3.14222e+01 1.82893e+01 2.07084e+01 -4.71802e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50033e+03 -3.72510e+02 3.13884e+02 8.40143e+01 -2.40233e+03 + Pressure (bar) + -6.60996e+02 + + Step Time + 303 303.00000 + + Step Time + 304 304.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.13054e+00 3.09536e+01 1.83475e+01 2.07631e+01 -4.71394e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49976e+03 -3.72593e+02 3.12824e+02 8.41694e+01 -2.40288e+03 + Pressure (bar) + -7.34247e+02 + + Step Time + 305 305.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.21775e+00 3.15054e+01 1.83312e+01 2.07699e+01 -4.71941e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50053e+03 -3.72680e+02 3.13178e+02 8.36768e+01 -2.40325e+03 + Pressure (bar) + -6.49061e+02 + + Step Time + 306 306.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.57615e+00 3.08530e+01 1.84053e+01 2.08353e+01 -4.71338e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49969e+03 -3.72761e+02 3.11819e+02 8.39613e+01 -2.40371e+03 + Pressure (bar) + -7.55747e+02 + + Step Time + 307 307.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.86864e+00 3.17079e+01 1.83697e+01 2.08290e+01 -4.72119e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50079e+03 -3.72848e+02 3.12536e+02 8.33167e+01 -2.40373e+03 + Pressure (bar) + -6.31615e+02 + + Step Time + 308 308.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.50483e+00 3.08039e+01 1.84674e+01 2.09103e+01 -4.71233e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49955e+03 -3.72928e+02 3.10742e+02 8.37870e+01 -2.40397e+03 + Pressure (bar) + -7.85972e+02 + + Step Time + 309 309.00000 + + Step Time + 310 310.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.68743e+00 3.10013e+01 1.84341e+01 2.08958e+01 -4.71795e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50034e+03 -3.72972e+02 3.11369e+02 8.33512e+01 -2.40629e+03 + Pressure (bar) + -6.92454e+02 + + Step Time + 311 311.00000 + + Step Time + 312 312.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.24791e+00 3.06750e+01 1.85102e+01 2.09802e+01 -4.71512e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49995e+03 -3.73143e+02 3.09986e+02 8.32846e+01 -2.40712e+03 + Pressure (bar) + -7.52619e+02 + + Step Time + 313 313.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.77625e+00 3.09954e+01 1.84933e+01 2.09799e+01 -4.71933e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50054e+03 -3.73202e+02 3.10312e+02 8.29242e+01 -2.40798e+03 + Pressure (bar) + -6.85300e+02 + + Step Time + 314 314.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.60947e+00 3.05803e+01 1.85676e+01 2.10532e+01 -4.71482e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.49991e+03 -3.73322e+02 3.08947e+02 8.30401e+01 -2.40815e+03 + Pressure (bar) + -7.69954e+02 + + Step Time + 315 315.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.03548e+00 3.10799e+01 1.85370e+01 2.10448e+01 -4.72088e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50076e+03 -3.73387e+02 3.09525e+02 8.25522e+01 -2.40909e+03 + Pressure (bar) + -6.72254e+02 + + Step Time + 316 316.00000 + + Step Time + 317 317.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.78143e+00 3.06110e+01 1.85803e+01 2.10835e+01 -4.71749e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50029e+03 -3.73437e+02 3.08720e+02 8.26954e+01 -2.40997e+03 + Pressure (bar) + -7.31821e+02 + + Step Time + 318 318.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.33212e+00 3.11346e+01 1.85887e+01 2.11192e+01 -4.72222e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50096e+03 -3.73594e+02 3.08575e+02 8.21601e+01 -2.41036e+03 + Pressure (bar) + -6.64532e+02 + + Step Time + 319 319.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.97766e+00 3.04623e+01 1.86469e+01 2.11688e+01 -4.71724e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50026e+03 -3.73648e+02 3.07492e+02 8.23971e+01 -2.41148e+03 + Pressure (bar) + -7.50823e+02 + + Step Time + 320 320.00000 + + Step Time + 321 321.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.74085e+00 3.07318e+01 1.86377e+01 2.11741e+01 -4.72053e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50072e+03 -3.73710e+02 3.07657e+02 8.20947e+01 -2.41212e+03 + Pressure (bar) + -6.99559e+02 + + Step Time + 322 322.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.17945e+00 3.03642e+01 1.86971e+01 2.12334e+01 -4.71708e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50024e+03 -3.73810e+02 3.06549e+02 8.21634e+01 -2.41258e+03 + Pressure (bar) + -7.64735e+02 + + Step Time + 323 323.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.90729e+00 3.07819e+01 1.86774e+01 2.12325e+01 -4.72180e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50090e+03 -3.73879e+02 3.06905e+02 8.17632e+01 -2.41324e+03 + Pressure (bar) + -6.89906e+02 + + Step Time + 324 324.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.57349e+00 3.02779e+01 1.87482e+01 2.12974e+01 -4.71662e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50018e+03 -3.73966e+02 3.05588e+02 8.19578e+01 -2.41342e+03 + Pressure (bar) + -7.83677e+02 + + Step Time + 325 325.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.30902e+00 3.09243e+01 1.87121e+01 2.12860e+01 -4.72340e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50113e+03 -3.74039e+02 3.06244e+02 8.14237e+01 -2.41400e+03 + Pressure (bar) + -6.74628e+02 + + Step Time + 326 326.00000 + + Step Time + 327 327.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.72353e+00 3.03403e+01 1.87565e+01 2.13237e+01 -4.71956e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50060e+03 -3.74079e+02 3.05409e+02 8.16021e+01 -2.41524e+03 + Pressure (bar) + -7.40708e+02 + + Step Time + 328 328.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.64865e+00 3.09493e+01 1.87849e+01 2.13890e+01 -4.72490e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50135e+03 -3.74328e+02 3.04823e+02 8.08980e+01 -2.41591e+03 + Pressure (bar) + -6.70938e+02 + + Step Time + 329 329.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.96060e+00 3.01327e+01 1.88473e+01 2.14403e+01 -4.71924e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50056e+03 -3.74374e+02 3.03657e+02 8.11760e+01 -2.41744e+03 + Pressure (bar) + -7.67091e+02 + + Step Time + 330 330.00000 + + Step Time + 331 331.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.80692e+00 3.04645e+01 1.88352e+01 2.14442e+01 -4.72294e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50108e+03 -3.74444e+02 3.03846e+02 8.08427e+01 -2.41801e+03 + Pressure (bar) + -7.09130e+02 + + Step Time + 332 332.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.19506e+00 3.00393e+01 1.88932e+01 2.14987e+01 -4.71894e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50052e+03 -3.74522e+02 3.02747e+02 8.09665e+01 -2.41843e+03 + Pressure (bar) + -7.81943e+02 + + Step Time + 333 333.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.03863e+00 3.05459e+01 1.88682e+01 2.14941e+01 -4.72422e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50127e+03 -3.74596e+02 3.03168e+02 8.05340e+01 -2.41894e+03 + Pressure (bar) + -6.98258e+02 + + Step Time + 334 334.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.67991e+00 2.99603e+01 1.89421e+01 2.15591e+01 -4.71829e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50044e+03 -3.74669e+02 3.01780e+02 8.07809e+01 -2.41912e+03 + Pressure (bar) + -8.03555e+02 + + Step Time + 335 335.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.53175e+00 3.07202e+01 1.88979e+01 2.15414e+01 -4.72581e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50149e+03 -3.74745e+02 3.02552e+02 8.02106e+01 -2.41951e+03 + Pressure (bar) + -6.82339e+02 + + Step Time + 336 336.00000 + + Step Time + 337 337.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.71763e+00 3.00300e+01 1.89461e+01 2.15810e+01 -4.72145e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50088e+03 -3.74780e+02 3.01642e+02 8.04182e+01 -2.42105e+03 + Pressure (bar) + -7.56664e+02 + + Step Time + 338 338.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.77290e+00 3.07010e+01 1.89707e+01 2.16433e+01 -4.72706e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50168e+03 -3.75037e+02 3.01028e+02 7.96896e+01 -2.42164e+03 + Pressure (bar) + -6.83010e+02 + + Step Time + 339 339.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.06248e+00 2.98095e+01 1.90384e+01 2.16983e+01 -4.72078e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50080e+03 -3.75080e+02 2.99757e+02 7.99943e+01 -2.42324e+03 + Pressure (bar) + -7.89121e+02 + + Step Time + 340 340.00000 + + Step Time + 341 341.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.77222e+00 3.01438e+01 1.90207e+01 2.16959e+01 -4.72466e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50135e+03 -3.75141e+02 3.00029e+02 7.96702e+01 -2.42388e+03 + Pressure (bar) + -7.27322e+02 + + Step Time + 342 342.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.43181e+00 2.97218e+01 1.90850e+01 2.17565e+01 -4.72026e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50073e+03 -3.75228e+02 2.98783e+02 7.97934e+01 -2.42411e+03 + Pressure (bar) + -8.08004e+02 + + Step Time + 343 343.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.94391e+00 3.02016e+01 1.90526e+01 2.17438e+01 -4.72579e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50151e+03 -3.75292e+02 2.99316e+02 7.93706e+01 -2.42490e+03 + Pressure (bar) + -7.18598e+02 + + Step Time + 344 344.00000 + + Step Time + 345 345.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.76350e+00 2.97708e+01 1.90928e+01 2.17792e+01 -4.72260e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50106e+03 -3.75333e+02 2.98542e+02 7.94927e+01 -2.42568e+03 + Pressure (bar) + -7.74734e+02 + + Step Time + 346 346.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.07688e+00 3.02093e+01 1.90917e+01 2.17998e+01 -4.72666e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50164e+03 -3.75463e+02 2.98435e+02 7.90550e+01 -2.42616e+03 + Pressure (bar) + -7.15827e+02 + + Step Time + 347 347.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.01168e+00 2.96371e+01 1.91467e+01 2.18471e+01 -4.72206e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50099e+03 -3.75511e+02 2.97383e+02 7.92455e+01 -2.42695e+03 + Pressure (bar) + -7.96076e+02 + + Step Time + 348 348.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.37590e+00 3.03006e+01 1.91209e+01 2.18443e+01 -4.72779e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50180e+03 -3.75606e+02 2.97756e+02 7.87667e+01 -2.42697e+03 + Pressure (bar) + -7.06718e+02 + + Step Time + 349 349.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.53915e+00 2.95425e+01 1.91958e+01 2.19068e+01 -4.72115e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50087e+03 -3.75657e+02 2.96340e+02 7.90667e+01 -2.42766e+03 + Pressure (bar) + -8.21864e+02 + + Step Time + 350 350.00000 + + Step Time + 351 351.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.65955e+00 2.97917e+01 1.91697e+01 2.18945e+01 -4.72523e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50144e+03 -3.75701e+02 2.96758e+02 7.87639e+01 -2.42883e+03 + Pressure (bar) + -7.54832e+02 + + Step Time + 352 352.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.13493e+00 2.94524e+01 1.92666e+01 2.19977e+01 -4.72074e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50082e+03 -3.75905e+02 2.94755e+02 7.86972e+01 -2.42914e+03 + Pressure (bar) + -8.46973e+02 + + Step Time + 353 353.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.73251e+00 2.97889e+01 1.92252e+01 2.19749e+01 -4.72658e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50164e+03 -3.75955e+02 2.95437e+02 7.82875e+01 -2.43088e+03 + Pressure (bar) + -7.49426e+02 + + Step Time + 354 354.00000 + + Step Time + 355 355.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.05896e+00 2.94258e+01 1.92748e+01 2.20219e+01 -4.72323e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50117e+03 -3.76025e+02 2.94444e+02 7.83653e+01 -2.43133e+03 + Pressure (bar) + -8.10517e+02 + + Step Time + 356 356.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.83289e+00 2.98192e+01 1.92526e+01 2.20158e+01 -4.72745e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50177e+03 -3.76090e+02 2.94756e+02 7.80249e+01 -2.43188e+03 + Pressure (bar) + -7.43374e+02 + + Step Time + 357 357.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.46114e+00 2.93460e+01 1.93165e+01 2.20735e+01 -4.72258e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50108e+03 -3.76160e+02 2.93501e+02 7.81858e+01 -2.43208e+03 + Pressure (bar) + -8.30835e+02 + + Step Time + 358 358.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.06912e+00 2.99122e+01 1.92777e+01 2.20553e+01 -4.72862e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50194e+03 -3.76227e+02 2.94111e+02 7.77433e+01 -2.43272e+03 + Pressure (bar) + -7.32893e+02 + + Step Time + 359 359.00000 + + Step Time + 360 360.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.73709e+00 2.94144e+01 1.93190e+01 2.20905e+01 -4.72510e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50144e+03 -3.76260e+02 2.93309e+02 7.78852e+01 -2.43367e+03 + Pressure (bar) + -7.93916e+02 + + Step Time + 361 361.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.23820e+00 2.99298e+01 1.93181e+01 2.21139e+01 -4.72955e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50207e+03 -3.76417e+02 2.93088e+02 7.73893e+01 -2.43414e+03 + Pressure (bar) + -7.30444e+02 + + Step Time + 362 362.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.00164e+00 2.92689e+01 1.93755e+01 2.21619e+01 -4.72447e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50136e+03 -3.76456e+02 2.91982e+02 7.76053e+01 -2.43515e+03 + Pressure (bar) + -8.17701e+02 + + Step Time + 363 363.00000 + + Step Time + 364 364.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.68177e+00 2.95294e+01 1.93589e+01 2.21572e+01 -4.72761e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50180e+03 -3.76508e+02 2.92196e+02 7.73508e+01 -2.43576e+03 + Pressure (bar) + -7.67717e+02 + + Step Time + 365 365.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.29165e+00 2.91861e+01 1.94167e+01 2.22143e+01 -4.72405e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50131e+03 -3.76603e+02 2.90988e+02 7.73910e+01 -2.43614e+03 + Pressure (bar) + -8.34719e+02 + + Step Time + 366 366.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.76072e+00 2.95564e+01 1.93880e+01 2.22009e+01 -4.72854e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50194e+03 -3.76658e+02 2.91415e+02 7.70593e+01 -2.43694e+03 + Pressure (bar) + -7.61874e+02 + + Step Time + 367 367.00000 + + Step Time + 368 368.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.77863e+00 2.92325e+01 1.94231e+01 2.22331e+01 -4.72594e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50157e+03 -3.76701e+02 2.90700e+02 7.71302e+01 -2.43750e+03 + Pressure (bar) + -8.08340e+02 + + Step Time + 369 369.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.83363e+00 2.95657e+01 1.94146e+01 2.22400e+01 -4.72922e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50204e+03 -3.76792e+02 2.90691e+02 7.68075e+01 -2.43800e+03 + Pressure (bar) + -7.59185e+02 + + Step Time + 370 370.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.98280e+00 2.91317e+01 1.94621e+01 2.22824e+01 -4.72547e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50151e+03 -3.76840e+02 2.89738e+02 7.69301e+01 -2.43855e+03 + Pressure (bar) + -8.25559e+02 + + Step Time + 371 371.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.99701e+00 2.96252e+01 1.94371e+01 2.22751e+01 -4.73013e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50217e+03 -3.76918e+02 2.90050e+02 7.65555e+01 -2.43888e+03 + Pressure (bar) + -7.52164e+02 + + Step Time + 372 372.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.39396e+00 2.90488e+01 1.95012e+01 2.23303e+01 -4.72471e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50141e+03 -3.76968e+02 2.88790e+02 7.67624e+01 -2.43927e+03 + Pressure (bar) + -8.47234e+02 + + Step Time + 373 373.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.35292e+00 2.97644e+01 1.94565e+01 2.23078e+01 -4.73137e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50235e+03 -3.77044e+02 2.89467e+02 7.62866e+01 -2.43949e+03 + Pressure (bar) + -7.39828e+02 + + Step Time + 374 374.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.21541e+00 2.90088e+01 1.95437e+01 2.23805e+01 -4.72354e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50125e+03 -3.77091e+02 2.87796e+02 7.66227e+01 -2.43950e+03 + Pressure (bar) + -8.76038e+02 + + Step Time + 375 375.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.12468e+00 3.00454e+01 1.94722e+01 2.23382e+01 -4.73309e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50259e+03 -3.77171e+02 2.88958e+02 7.59915e+01 -2.43957e+03 + Pressure (bar) + -7.20075e+02 + + Step Time + 376 376.00000 + + Step Time + 377 377.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.72297e+00 2.90812e+01 1.95306e+01 2.23846e+01 -4.72744e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50180e+03 -3.77192e+02 2.87838e+02 7.62517e+01 -2.44191e+03 + Pressure (bar) + -8.14534e+02 + + Step Time + 378 378.00000 + + Step Time + 379 379.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.95379e+00 2.94602e+01 1.95280e+01 2.24009e+01 -4.73097e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50230e+03 -3.77324e+02 2.87610e+02 7.58532e+01 -2.44255e+03 + Pressure (bar) + -7.64069e+02 + + Step Time + 380 380.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.91908e+00 2.89593e+01 1.95756e+01 2.24420e+01 -4.72693e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50173e+03 -3.77361e+02 2.86659e+02 7.60004e+01 -2.44327e+03 + Pressure (bar) + -8.34162e+02 + + Step Time + 381 381.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.17312e+00 2.95387e+01 1.95493e+01 2.24347e+01 -4.73192e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50244e+03 -3.77453e+02 2.86946e+02 7.55937e+01 -2.44338e+03 + Pressure (bar) + -7.56275e+02 + + Step Time + 382 382.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.33179e+00 2.88684e+01 1.96148e+01 2.24899e+01 -4.72609e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50162e+03 -3.77492e+02 2.85663e+02 7.58283e+01 -2.44404e+03 + Pressure (bar) + -8.57151e+02 + + Step Time + 383 383.00000 + + Step Time + 384 384.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.64453e+00 2.91140e+01 1.95897e+01 2.24762e+01 -4.72966e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50212e+03 -3.77535e+02 2.86022e+02 7.55760e+01 -2.44496e+03 + Pressure (bar) + -7.98661e+02 + + Step Time + 385 385.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.81610e+00 2.87917e+01 1.96670e+01 2.25574e+01 -4.72562e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50156e+03 -3.77698e+02 2.84231e+02 7.55113e+01 -2.44541e+03 + Pressure (bar) + -8.79569e+02 + + Step Time + 386 386.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.69387e+00 2.91249e+01 1.96276e+01 2.25333e+01 -4.73073e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50228e+03 -3.77747e+02 2.84832e+02 7.51715e+01 -2.44677e+03 + Pressure (bar) + -7.94121e+02 + + Step Time + 387 387.00000 + + Step Time + 388 388.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.98050e+00 2.88010e+01 1.96698e+01 2.25733e+01 -4.72775e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50186e+03 -3.77805e+02 2.83919e+02 7.52254e+01 -2.44722e+03 + Pressure (bar) + -8.48231e+02 + + Step Time + 389 389.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.76452e+00 2.91552e+01 1.96472e+01 2.25639e+01 -4.73146e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50238e+03 -3.77866e+02 2.84182e+02 7.49379e+01 -2.44773e+03 + Pressure (bar) + -7.89107e+02 + + Step Time + 390 390.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.31040e+00 2.87285e+01 1.97026e+01 2.26142e+01 -4.72713e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50178e+03 -3.77924e+02 2.83025e+02 7.50582e+01 -2.44799e+03 + Pressure (bar) + -8.66540e+02 + + Step Time + 391 391.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.93614e+00 2.92375e+01 1.96647e+01 2.25932e+01 -4.73245e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50253e+03 -3.77987e+02 2.83562e+02 7.46872e+01 -2.44857e+03 + Pressure (bar) + -7.80087e+02 + + Step Time + 392 392.00000 + + Step Time + 393 393.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.72419e+00 2.88088e+01 1.97011e+01 2.26246e+01 -4.72932e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50209e+03 -3.78014e+02 2.82823e+02 7.47979e+01 -2.44935e+03 + Pressure (bar) + -8.34261e+02 + + Step Time + 394 394.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.06365e+00 2.92602e+01 1.96937e+01 2.26369e+01 -4.73323e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50264e+03 -3.78155e+02 2.82598e+02 7.43722e+01 -2.44990e+03 + Pressure (bar) + -7.77858e+02 + + Step Time + 395 395.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.95042e+00 2.86857e+01 1.97446e+01 2.26802e+01 -4.72870e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50201e+03 -3.78186e+02 2.81579e+02 7.45428e+01 -2.45074e+03 + Pressure (bar) + -8.55624e+02 + + Step Time + 396 396.00000 + + Step Time + 397 397.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.65607e+00 2.89238e+01 1.97274e+01 2.26727e+01 -4.73148e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50240e+03 -3.78233e+02 2.81766e+02 7.43274e+01 -2.45129e+03 + Pressure (bar) + -8.11203e+02 + + Step Time + 398 398.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.20131e+00 2.86131e+01 1.97772e+01 2.27221e+01 -4.72828e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50195e+03 -3.78318e+02 2.80618e+02 7.43418e+01 -2.45172e+03 + Pressure (bar) + -8.71328e+02 + + Step Time + 399 399.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.70812e+00 2.89503e+01 1.97488e+01 2.27062e+01 -4.73225e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50251e+03 -3.78369e+02 2.81000e+02 7.40617e+01 -2.45244e+03 + Pressure (bar) + -8.06405e+02 + + Step Time + 400 400.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.64839e+00 2.85558e+01 1.98110e+01 2.27644e+01 -4.72759e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50186e+03 -3.78444e+02 2.79646e+02 7.41628e+01 -2.45244e+03 + Pressure (bar) + -8.91191e+02 + + Step Time + 401 401.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.86010e+00 2.90341e+01 1.97663e+01 2.27363e+01 -4.73331e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50266e+03 -3.78502e+02 2.80309e+02 7.37894e+01 -2.45340e+03 + Pressure (bar) + -7.96741e+02 + + Step Time + 402 402.00000 + + Step Time + 403 403.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.82693e+00 2.86093e+01 1.98061e+01 2.27712e+01 -4.72993e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50219e+03 -3.78533e+02 2.79481e+02 7.38998e+01 -2.45406e+03 + Pressure (bar) + -8.55688e+02 + + Step Time + 404 404.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.00772e+00 2.90902e+01 1.97842e+01 2.27654e+01 -4.73409e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50278e+03 -3.78625e+02 2.79624e+02 7.35455e+01 -2.45432e+03 + Pressure (bar) + -7.91314e+02 + + Step Time + 405 405.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.12785e+00 2.85177e+01 1.98396e+01 2.28128e+01 -4.72920e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50209e+03 -3.78658e+02 2.78502e+02 7.37231e+01 -2.45495e+03 + Pressure (bar) + -8.75985e+02 + + Step Time + 406 406.00000 + + Step Time + 407 407.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.63769e+00 2.87459e+01 1.98180e+01 2.28007e+01 -4.73218e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50251e+03 -3.78699e+02 2.78775e+02 7.35115e+01 -2.45565e+03 + Pressure (bar) + -8.27310e+02 + + Step Time + 408 408.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.48676e+00 2.84447e+01 1.98795e+01 2.28652e+01 -4.72874e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50203e+03 -3.78832e+02 2.77233e+02 7.34499e+01 -2.45623e+03 + Pressure (bar) + -8.95221e+02 + + Step Time + 409 409.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.66901e+00 2.87576e+01 1.98458e+01 2.28438e+01 -4.73303e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50263e+03 -3.78878e+02 2.77716e+02 7.31684e+01 -2.45725e+03 + Pressure (bar) + -8.23881e+02 + + Step Time + 410 410.00000 + + Step Time + 411 411.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.89237e+00 2.84771e+01 1.98810e+01 2.28777e+01 -4.73050e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50228e+03 -3.78929e+02 2.76903e+02 7.32007e+01 -2.45771e+03 + Pressure (bar) + -8.69708e+02 + + Step Time + 412 412.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.71384e+00 2.87795e+01 1.98615e+01 2.28690e+01 -4.73362e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50272e+03 -3.78988e+02 2.77083e+02 7.29559e+01 -2.45818e+03 + Pressure (bar) + -8.20232e+02 + + Step Time + 413 413.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.14388e+00 2.84068e+01 1.99083e+01 2.29124e+01 -4.72996e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50221e+03 -3.79039e+02 2.76047e+02 7.30389e+01 -2.45852e+03 + Pressure (bar) + -8.85840e+02 + + Step Time + 414 414.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.82596e+00 2.88418e+01 1.98754e+01 2.28931e+01 -4.73443e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50284e+03 -3.79099e+02 2.76469e+02 7.27286e+01 -2.45904e+03 + Pressure (bar) + -8.13195e+02 + + Step Time + 415 415.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.61843e+00 2.83518e+01 1.99382e+01 2.29490e+01 -4.72913e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50209e+03 -3.79148e+02 2.75148e+02 7.28925e+01 -2.45907e+03 + Pressure (bar) + -9.06818e+02 + + Step Time + 416 416.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.09748e+00 2.89761e+01 1.98865e+01 2.29153e+01 -4.73558e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50300e+03 -3.79213e+02 2.75904e+02 7.24836e+01 -2.45969e+03 + Pressure (bar) + -8.00897e+02 + + Step Time + 417 417.00000 + + Step Time + 418 418.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.75317e+00 2.84352e+01 1.99285e+01 2.29510e+01 -4.73174e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50246e+03 -3.79233e+02 2.75048e+02 7.26247e+01 -2.46069e+03 + Pressure (bar) + -8.66372e+02 + + Step Time + 419 419.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.31905e+00 2.90467e+01 1.99078e+01 2.29501e+01 -4.73644e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50313e+03 -3.79369e+02 2.74988e+02 7.21781e+01 -2.46084e+03 + Pressure (bar) + -7.96087e+02 + + Step Time + 420 420.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.06322e+00 2.83187e+01 1.99672e+01 2.30001e+01 -4.73090e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50235e+03 -3.79391e+02 2.73800e+02 7.23937e+01 -2.46193e+03 + Pressure (bar) + -8.90469e+02 + + Step Time + 421 421.00000 + + Step Time + 422 422.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.67671e+00 2.86156e+01 1.99424e+01 2.29855e+01 -4.73426e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50282e+03 -3.79439e+02 2.74095e+02 7.21573e+01 -2.46252e+03 + Pressure (bar) + -8.35688e+02 + + Step Time + 423 423.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.40841e+00 2.82594e+01 1.99952e+01 2.30358e+01 -4.73029e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50227e+03 -3.79507e+02 2.72873e+02 7.22217e+01 -2.46271e+03 + Pressure (bar) + -9.07988e+02 + + Step Time + 424 424.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.77583e+00 2.86799e+01 1.99564e+01 2.30104e+01 -4.73514e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50295e+03 -3.79561e+02 2.73414e+02 7.19095e+01 -2.46350e+03 + Pressure (bar) + -8.28093e+02 + + Step Time + 425 425.00000 + + Step Time + 426 426.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.79382e+00 2.83235e+01 1.99905e+01 2.30410e+01 -4.73225e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50254e+03 -3.79589e+02 2.72669e+02 7.19898e+01 -2.46406e+03 + Pressure (bar) + -8.78496e+02 + + Step Time + 427 427.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.87245e+00 2.87212e+01 1.99706e+01 2.30344e+01 -4.73577e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50304e+03 -3.79674e+02 2.72743e+02 7.16863e+01 -2.46442e+03 + Pressure (bar) + -8.23986e+02 + + Step Time + 428 428.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.03564e+00 2.82392e+01 2.00182e+01 2.30763e+01 -4.73160e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50246e+03 -3.79705e+02 2.71737e+02 7.18201e+01 -2.46497e+03 + Pressure (bar) + -8.96446e+02 + + Step Time + 429 429.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.08556e+00 2.88211e+01 1.99809e+01 2.30544e+01 -4.73667e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50317e+03 -3.79780e+02 2.72171e+02 7.14654e+01 -2.46511e+03 + Pressure (bar) + -8.15151e+02 + + Step Time + 430 430.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.52909e+00 2.81755e+01 2.00473e+01 2.31116e+01 -4.73064e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50232e+03 -3.79809e+02 2.70818e+02 7.16837e+01 -2.46550e+03 + Pressure (bar) + -9.19455e+02 + + Step Time + 431 431.00000 + + Step Time + 432 432.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.63123e+00 2.84062e+01 2.00168e+01 2.30907e+01 -4.73428e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50284e+03 -3.79848e+02 2.71246e+02 7.14548e+01 -2.46657e+03 + Pressure (bar) + -8.58585e+02 + + Step Time + 433 433.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.63693e+00 2.81199e+01 2.00830e+01 2.31641e+01 -4.73085e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50236e+03 -3.80025e+02 2.69322e+02 7.12981e+01 -2.46749e+03 + Pressure (bar) + -9.29438e+02 + + Step Time + 434 434.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.77725e+00 2.85506e+01 2.00385e+01 2.31331e+01 -4.73613e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50310e+03 -3.80078e+02 2.69963e+02 7.09738e+01 -2.46848e+03 + Pressure (bar) + -8.40845e+02 + + Step Time + 435 435.00000 + + Step Time + 436 436.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.85770e+00 2.81723e+01 2.00753e+01 2.31663e+01 -4.73298e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50266e+03 -3.80107e+02 2.69152e+02 7.10612e+01 -2.46902e+03 + Pressure (bar) + -8.95743e+02 + + Step Time + 437 437.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.89118e+00 2.86070e+01 2.00495e+01 2.31532e+01 -4.73681e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50320e+03 -3.80183e+02 2.69350e+02 7.07632e+01 -2.46931e+03 + Pressure (bar) + -8.35103e+02 + + Step Time + 438 438.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.15733e+00 2.80967e+01 2.01009e+01 2.31986e+01 -4.73224e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50256e+03 -3.80213e+02 2.68257e+02 7.09097e+01 -2.46978e+03 + Pressure (bar) + -9.14423e+02 + + Step Time + 439 439.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.14302e+00 2.87277e+01 2.00574e+01 2.31705e+01 -4.73776e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50334e+03 -3.80284e+02 2.68808e+02 7.05462e+01 -2.46991e+03 + Pressure (bar) + -8.24939e+02 + + Step Time + 440 440.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.76289e+00 2.80473e+01 2.01292e+01 2.32326e+01 -4.73116e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50241e+03 -3.80311e+02 2.67342e+02 7.07857e+01 -2.47015e+03 + Pressure (bar) + -9.39117e+02 + + Step Time + 441 441.00000 + + Step Time + 442 442.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.63072e+00 2.82729e+01 2.00946e+01 2.32077e+01 -4.73514e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50297e+03 -3.80349e+02 2.67840e+02 7.05467e+01 -2.47146e+03 + Pressure (bar) + -8.72106e+02 + + Step Time + 443 443.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.54015e+00 2.79981e+01 2.01573e+01 2.32791e+01 -4.73199e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50253e+03 -3.80536e+02 2.65870e+02 7.03541e+01 -2.47260e+03 + Pressure (bar) + -9.38611e+02 + + Step Time + 444 444.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.95971e+00 2.85519e+01 2.01081e+01 2.32443e+01 -4.73779e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50335e+03 -3.80596e+02 2.66568e+02 7.00023e+01 -2.47325e+03 + Pressure (bar) + -8.41674e+02 + + Step Time + 445 445.00000 + + Step Time + 446 446.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.76637e+00 2.80805e+01 2.01461e+01 2.32777e+01 -4.73431e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50286e+03 -3.80614e+02 2.65760e+02 7.01171e+01 -2.47406e+03 + Pressure (bar) + -9.01099e+02 + + Step Time + 447 447.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.13299e+00 2.86197e+01 2.01212e+01 2.32683e+01 -4.73852e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50346e+03 -3.80725e+02 2.65772e+02 6.97459e+01 -2.47426e+03 + Pressure (bar) + -8.36459e+02 + + Step Time + 448 448.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.05736e+00 2.79829e+01 2.01752e+01 2.33153e+01 -4.73348e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50275e+03 -3.80744e+02 2.64652e+02 6.99243e+01 -2.47512e+03 + Pressure (bar) + -9.22532e+02 + + Step Time + 449 449.00000 + + Step Time + 450 450.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.65077e+00 2.82479e+01 2.01509e+01 2.32991e+01 -4.73652e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50318e+03 -3.80787e+02 2.64932e+02 6.97209e+01 -2.47570e+03 + Pressure (bar) + -8.72826e+02 + + Step Time + 451 451.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.38782e+00 2.79293e+01 2.01989e+01 2.33465e+01 -4.73288e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50267e+03 -3.80856e+02 2.63707e+02 6.97514e+01 -2.47594e+03 + Pressure (bar) + -9.39530e+02 + + Step Time + 452 452.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.71367e+00 2.83009e+01 2.01615e+01 2.33198e+01 -4.73726e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50329e+03 -3.80905e+02 2.64213e+02 6.94821e+01 -2.47674e+03 + Pressure (bar) + -8.66706e+02 + + Step Time + 453 453.00000 + + Step Time + 454 454.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.82032e+00 2.79891e+01 2.01926e+01 2.33487e+01 -4.73463e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50292e+03 -3.80934e+02 2.63485e+02 6.95414e+01 -2.47721e+03 + Pressure (bar) + -9.13038e+02 + + Step Time + 455 455.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.77269e+00 2.83326e+01 2.01709e+01 2.33371e+01 -4.73776e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50336e+03 -3.81001e+02 2.63606e+02 6.92935e+01 -2.47758e+03 + Pressure (bar) + -8.63589e+02 + + Step Time + 456 456.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.07515e+00 2.79165e+01 2.02145e+01 2.33770e+01 -4.73394e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50282e+03 -3.81032e+02 2.62624e+02 6.93963e+01 -2.47798e+03 + Pressure (bar) + -9.30300e+02 + + Step Time + 457 457.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.90170e+00 2.84039e+01 2.01780e+01 2.33524e+01 -4.73845e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50346e+03 -3.81094e+02 2.63052e+02 6.91004e+01 -2.47830e+03 + Pressure (bar) + -8.57093e+02 + + Step Time + 458 458.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.57601e+00 2.78633e+01 2.02387e+01 2.34069e+01 -4.73297e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50269e+03 -3.81124e+02 2.61747e+02 6.92730e+01 -2.47844e+03 + Pressure (bar) + -9.52442e+02 + + Step Time + 459 459.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.18564e+00 2.85431e+01 2.01827e+01 2.33660e+01 -4.73943e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50360e+03 -3.81189e+02 2.62541e+02 6.88921e+01 -2.47882e+03 + Pressure (bar) + -8.45823e+02 + + Step Time + 460 460.00000 + + Step Time + 461 461.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.73211e+00 2.79644e+01 2.02240e+01 2.34018e+01 -4.73552e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50305e+03 -3.81202e+02 2.61677e+02 6.90300e+01 -2.47996e+03 + Pressure (bar) + -9.12027e+02 + + Step Time + 462 462.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.33217e+00 2.85826e+01 2.01991e+01 2.33950e+01 -4.74002e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50368e+03 -3.81344e+02 2.61500e+02 6.85939e+01 -2.48017e+03 + Pressure (bar) + -8.44857e+02 + + Step Time + 463 463.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.08726e+00 2.78442e+01 2.02576e+01 2.34459e+01 -4.73446e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50290e+03 -3.81358e+02 2.60298e+02 6.87949e+01 -2.48127e+03 + Pressure (bar) + -9.38961e+02 + + Step Time + 464 464.00000 + + Step Time + 465 465.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.66748e+00 2.81389e+01 2.02304e+01 2.34268e+01 -4.73774e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50336e+03 -3.81402e+02 2.60616e+02 6.85833e+01 -2.48184e+03 + Pressure (bar) + -8.85118e+02 + + Step Time + 466 466.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.47998e+00 2.77947e+01 2.02796e+01 2.34746e+01 -4.73373e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50280e+03 -3.81460e+02 2.59383e+02 6.86431e+01 -2.48194e+03 + Pressure (bar) + -9.57262e+02 + + Step Time + 467 467.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.73950e+00 2.81942e+01 2.02384e+01 2.34439e+01 -4.73842e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50346e+03 -3.81509e+02 2.59950e+02 6.83662e+01 -2.48278e+03 + Pressure (bar) + -8.79215e+02 + + Step Time + 468 468.00000 + + Step Time + 469 469.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.83884e+00 2.78546e+01 2.02709e+01 2.34741e+01 -4.73557e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50306e+03 -3.81534e+02 2.59192e+02 6.84358e+01 -2.48327e+03 + Pressure (bar) + -9.28979e+02 + + Step Time + 470 470.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.80408e+00 2.82282e+01 2.02462e+01 2.34593e+01 -4.73888e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50353e+03 -3.81600e+02 2.59351e+02 6.81845e+01 -2.48360e+03 + Pressure (bar) + -8.76299e+02 + + Step Time + 471 471.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.12428e+00 2.77842e+01 2.02915e+01 2.35009e+01 -4.73481e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50296e+03 -3.81628e+02 2.58329e+02 6.82981e+01 -2.48399e+03 + Pressure (bar) + -9.47030e+02 + + Step Time + 472 472.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.95583e+00 2.83110e+01 2.02514e+01 2.34723e+01 -4.73958e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50363e+03 -3.81690e+02 2.58814e+02 6.79969e+01 -2.48426e+03 + Pressure (bar) + -8.69222e+02 + + Step Time + 473 473.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.67510e+00 2.77381e+01 2.03145e+01 2.35293e+01 -4.73378e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50282e+03 -3.81715e+02 2.57456e+02 6.81823e+01 -2.48437e+03 + Pressure (bar) + -9.69878e+02 + + Step Time + 474 474.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.29782e+00 2.84744e+01 2.02538e+01 2.34833e+01 -4.74063e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50378e+03 -3.81781e+02 2.58328e+02 6.77927e+01 -2.48467e+03 + Pressure (bar) + -8.56761e+02 + + Step Time + 475 475.00000 + + Step Time + 476 476.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.73218e+00 2.78419e+01 2.02969e+01 2.35211e+01 -4.73649e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50320e+03 -3.81791e+02 2.57425e+02 6.79386e+01 -2.48597e+03 + Pressure (bar) + -9.26547e+02 + + Step Time + 477 477.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.47535e+00 2.85257e+01 2.02685e+01 2.35110e+01 -4.74124e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50387e+03 -3.81940e+02 2.57228e+02 6.74833e+01 -2.48606e+03 + Pressure (bar) + -8.55603e+02 + + Step Time + 478 478.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.11553e+00 2.77204e+01 2.03298e+01 2.35648e+01 -4.73536e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50304e+03 -3.81950e+02 2.55971e+02 6.76956e+01 -2.48733e+03 + Pressure (bar) + -9.54704e+02 + + Step Time + 479 479.00000 + + Step Time + 480 480.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.68577e+00 2.80399e+01 2.03000e+01 2.35431e+01 -4.73882e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50353e+03 -3.81996e+02 2.56322e+02 6.74788e+01 -2.48790e+03 + Pressure (bar) + -8.97630e+02 + + Step Time + 481 481.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.53173e+00 2.76759e+01 2.03498e+01 2.35911e+01 -4.73458e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50294e+03 -3.82044e+02 2.55091e+02 6.75570e+01 -2.48792e+03 + Pressure (bar) + -9.73075e+02 + + Step Time + 482 482.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.78392e+00 2.81123e+01 2.03053e+01 2.35569e+01 -4.73954e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50364e+03 -3.82094e+02 2.55707e+02 6.72731e+01 -2.48873e+03 + Pressure (bar) + -8.90515e+02 + + Step Time + 483 483.00000 + + Step Time + 484 484.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.83073e+00 2.77412e+01 2.03386e+01 2.35877e+01 -4.73653e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50321e+03 -3.82115e+02 2.54939e+02 6.73529e+01 -2.48927e+03 + Pressure (bar) + -9.42631e+02 + + Step Time + 485 485.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.86813e+00 2.81558e+01 2.03117e+01 2.35709e+01 -4.74003e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50371e+03 -3.82186e+02 2.55096e+02 6.70895e+01 -2.48954e+03 + Pressure (bar) + -8.87134e+02 + + Step Time + 486 486.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.12922e+00 2.76697e+01 2.03584e+01 2.36137e+01 -4.73573e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50310e+03 -3.82207e+02 2.54054e+02 6.72160e+01 -2.49000e+03 + Pressure (bar) + -9.61346e+02 + + Step Time + 487 487.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.06249e+00 2.82560e+01 2.03151e+01 2.35818e+01 -4.74077e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50381e+03 -3.82272e+02 2.54575e+02 6.69053e+01 -2.49013e+03 + Pressure (bar) + -8.79114e+02 + + Step Time + 488 488.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.71545e+00 2.76261e+01 2.03806e+01 2.36412e+01 -4.73464e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50295e+03 -3.82291e+02 2.53176e+02 6.71062e+01 -2.49033e+03 + Pressure (bar) + -9.84886e+02 + + Step Time + 489 489.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.49043e+00 2.84490e+01 2.03154e+01 2.35905e+01 -4.74187e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50397e+03 -3.82359e+02 2.54117e+02 6.67055e+01 -2.49040e+03 + Pressure (bar) + -8.65464e+02 + + Step Time + 490 490.00000 + + Step Time + 491 491.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.71341e+00 2.77410e+01 2.03604e+01 2.36301e+01 -4.73750e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50335e+03 -3.82366e+02 2.53178e+02 6.68610e+01 -2.49197e+03 + Pressure (bar) + -9.38758e+02 + + Step Time + 492 492.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.66392e+00 2.84904e+01 2.03319e+01 2.36224e+01 -4.74246e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50406e+03 -3.82550e+02 2.52730e+02 6.63376e+01 -2.49217e+03 + Pressure (bar) + -8.66650e+02 + + Step Time + 493 493.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.12762e+00 2.76053e+01 2.03957e+01 2.36790e+01 -4.73627e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50319e+03 -3.82556e+02 2.51422e+02 6.65602e+01 -2.49369e+03 + Pressure (bar) + -9.70170e+02 + + Step Time + 494 494.00000 + + Step Time + 495 495.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.71576e+00 2.79550e+01 2.03637e+01 2.36547e+01 -4.73990e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50370e+03 -3.82602e+02 2.51802e+02 6.63378e+01 -2.49421e+03 + Pressure (bar) + -9.09929e+02 + + Step Time + 496 496.00000 + + Step Time + 497 497.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.74777e+00 2.76771e+01 2.03886e+01 2.36785e+01 -4.73768e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50339e+03 -3.82622e+02 2.51190e+02 6.63862e+01 -2.49468e+03 + Pressure (bar) + -9.48564e+02 + + Step Time + 498 498.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.74993e+00 2.79697e+01 2.03706e+01 2.36692e+01 -4.74022e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50374e+03 -3.82695e+02 2.51135e+02 6.61577e+01 -2.49513e+03 + Pressure (bar) + -9.09108e+02 + + Step Time + 499 499.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.93758e+00 2.76048e+01 2.04057e+01 2.37024e+01 -4.73705e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50330e+03 -3.82718e+02 2.50298e+02 6.62343e+01 -2.49557e+03 + Pressure (bar) + -9.64185e+02 + + Step Time + 500 500.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.84040e+00 2.80250e+01 2.03745e+01 2.36800e+01 -4.74074e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50382e+03 -3.82777e+02 2.50588e+02 6.59885e+01 -2.49584e+03 + Pressure (bar) + -9.04381e+02 + + Step Time + 501 501.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.29944e+00 2.75481e+01 2.04235e+01 2.37259e+01 -4.73622e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50318e+03 -3.82800e+02 2.49471e+02 6.61155e+01 -2.49614e+03 + Pressure (bar) + -9.82864e+02 + + Step Time + 502 502.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.04773e+00 2.81377e+01 2.03759e+01 2.36888e+01 -4.74153e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50393e+03 -3.82859e+02 2.50090e+02 6.58088e+01 -2.49638e+03 + Pressure (bar) + -8.95401e+02 + + Step Time + 503 503.00000 + + Step Time + 504 504.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.70308e+00 2.76585e+01 2.04096e+01 2.37196e+01 -4.73830e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50348e+03 -3.82869e+02 2.49349e+02 6.59109e+01 -2.49734e+03 + Pressure (bar) + -9.50048e+02 + + Step Time + 505 505.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.11678e+00 2.81465e+01 2.03893e+01 2.37154e+01 -4.74192e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50399e+03 -3.83023e+02 2.48843e+02 6.54930e+01 -2.49805e+03 + Pressure (bar) + -8.97828e+02 + + Step Time + 506 506.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.98718e+00 2.75419e+01 2.04373e+01 2.37594e+01 -4.73735e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50335e+03 -3.83035e+02 2.47807e+02 6.56400e+01 -2.49895e+03 + Pressure (bar) + -9.74998e+02 + + Step Time + 507 507.00000 + + Step Time + 508 508.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.65553e+00 2.77942e+01 2.04139e+01 2.37418e+01 -4.74003e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50373e+03 -3.83074e+02 2.48044e+02 6.54688e+01 -2.49942e+03 + Pressure (bar) + -9.30907e+02 + + Step Time + 509 509.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.28350e+00 2.74950e+01 2.04529e+01 2.37813e+01 -4.73672e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50326e+03 -3.83123e+02 2.46964e+02 6.55015e+01 -2.49964e+03 + Pressure (bar) + -9.90136e+02 + + Step Time + 510 510.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.70193e+00 2.78399e+01 2.04179e+01 2.37536e+01 -4.74056e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50380e+03 -3.83166e+02 2.47412e+02 6.52810e+01 -2.50030e+03 + Pressure (bar) + -9.26310e+02 + + Step Time + 511 511.00000 + + Step Time + 512 512.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.80494e+00 2.75591e+01 2.04441e+01 2.37790e+01 -4.73821e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50347e+03 -3.83187e+02 2.46748e+02 6.53273e+01 -2.50074e+03 + Pressure (bar) + -9.67284e+02 + + Step Time + 513 513.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.74363e+00 2.78665e+01 2.04224e+01 2.37647e+01 -4.74091e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50385e+03 -3.83246e+02 2.46830e+02 6.51200e+01 -2.50109e+03 + Pressure (bar) + -9.24312e+02 + + Step Time + 514 514.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.02698e+00 2.74968e+01 2.04591e+01 2.38001e+01 -4.73756e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50338e+03 -3.83270e+02 2.45937e+02 6.51978e+01 -2.50147e+03 + Pressure (bar) + -9.82549e+02 + + Step Time + 515 515.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.84503e+00 2.79316e+01 2.04247e+01 2.37738e+01 -4.74146e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50393e+03 -3.83323e+02 2.46306e+02 6.49558e+01 -2.50176e+03 + Pressure (bar) + -9.18793e+02 + + Step Time + 516 516.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.44799e+00 2.74502e+01 2.04761e+01 2.38225e+01 -4.73669e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50326e+03 -3.83347e+02 2.45124e+02 6.50875e+01 -2.50194e+03 + Pressure (bar) + -1.00161e+03 + + Step Time + 517 517.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.07834e+00 2.80586e+01 2.04246e+01 2.37809e+01 -4.74230e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50405e+03 -3.83403e+02 2.45824e+02 6.47788e+01 -2.50225e+03 + Pressure (bar) + -9.08849e+02 + + Step Time + 518 518.00000 + + Step Time + 519 519.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.72886e+00 2.75537e+01 2.04599e+01 2.38136e+01 -4.73889e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50357e+03 -3.83412e+02 2.45043e+02 6.48853e+01 -2.50324e+03 + Pressure (bar) + -9.66369e+02 + + Step Time + 520 520.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.19821e+00 2.80985e+01 2.04330e+01 2.38007e+01 -4.74275e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50412e+03 -3.83539e+02 2.44787e+02 6.45088e+01 -2.50358e+03 + Pressure (bar) + -9.08377e+02 + + Step Time + 521 521.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.03433e+00 2.74509e+01 2.04832e+01 2.38472e+01 -4.73792e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50344e+03 -3.83549e+02 2.43701e+02 6.46646e+01 -2.50455e+03 + Pressure (bar) + -9.89978e+02 + + Step Time + 522 522.00000 + + Step Time + 523 523.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.66377e+00 2.77182e+01 2.04578e+01 2.38273e+01 -4.74075e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50384e+03 -3.83587e+02 2.43973e+02 6.44910e+01 -2.50504e+03 + Pressure (bar) + -9.43223e+02 + + Step Time + 524 524.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.36107e+00 2.74089e+01 2.04979e+01 2.38681e+01 -4.73726e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50335e+03 -3.83633e+02 2.42867e+02 6.45334e+01 -2.50518e+03 + Pressure (bar) + -1.00551e+03 + + Step Time + 525 525.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.72386e+00 2.77745e+01 2.04603e+01 2.38373e+01 -4.74132e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50392e+03 -3.83675e+02 2.43363e+02 6.43082e+01 -2.50587e+03 + Pressure (bar) + -9.37841e+02 + + Step Time + 526 526.00000 + + Step Time + 527 527.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.81763e+00 2.74740e+01 2.04873e+01 2.38637e+01 -4.73884e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50357e+03 -3.83694e+02 2.42682e+02 6.43608e+01 -2.50632e+03 + Pressure (bar) + -9.80857e+02 + + Step Time + 528 528.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.77814e+00 2.78090e+01 2.04635e+01 2.38471e+01 -4.74169e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50398e+03 -3.83753e+02 2.42786e+02 6.41488e+01 -2.50664e+03 + Pressure (bar) + -9.35280e+02 + + Step Time + 529 529.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.05801e+00 2.74130e+01 2.05016e+01 2.38840e+01 -4.73816e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50348e+03 -3.83774e+02 2.41868e+02 6.42358e+01 -2.50703e+03 + Pressure (bar) + -9.96504e+02 + + Step Time + 530 530.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.90611e+00 2.78869e+01 2.04645e+01 2.38548e+01 -4.74228e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50406e+03 -3.83827e+02 2.42278e+02 6.39877e+01 -2.50725e+03 + Pressure (bar) + -9.29000e+02 + + Step Time + 531 531.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.51875e+00 2.73703e+01 2.05181e+01 2.39060e+01 -4.73724e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50335e+03 -3.83847e+02 2.41055e+02 6.41314e+01 -2.50744e+03 + Pressure (bar) + -1.01620e+03 + + Step Time + 532 532.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.19557e+00 2.80350e+01 2.04630e+01 2.38603e+01 -4.74316e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50419e+03 -3.83903e+02 2.41818e+02 6.38141e+01 -2.50765e+03 + Pressure (bar) + -9.18084e+02 + + Step Time + 533 533.00000 + + Step Time + 534 534.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.72494e+00 2.74780e+01 2.05000e+01 2.38948e+01 -4.73957e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50368e+03 -3.83911e+02 2.41006e+02 6.39280e+01 -2.50880e+03 + Pressure (bar) + -9.78560e+02 + + Step Time + 535 535.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.33324e+00 2.80785e+01 2.04711e+01 2.38809e+01 -4.74362e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50425e+03 -3.84051e+02 2.40650e+02 6.35199e+01 -2.50911e+03 + Pressure (bar) + -9.18274e+02 + + Step Time + 536 536.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.05677e+00 2.73702e+01 2.05236e+01 2.39300e+01 -4.73853e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50354e+03 -3.84059e+02 2.39520e+02 6.36850e+01 -2.51025e+03 + Pressure (bar) + -1.00389e+03 + + Step Time + 537 537.00000 + + Step Time + 538 538.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.68321e+00 2.76597e+01 2.04963e+01 2.39080e+01 -4.74151e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50396e+03 -3.84097e+02 2.39817e+02 6.35069e+01 -2.51073e+03 + Pressure (bar) + -9.54379e+02 + + Step Time + 539 539.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.40379e+00 2.73315e+01 2.05372e+01 2.39495e+01 -4.73784e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50344e+03 -3.84135e+02 2.38717e+02 6.35652e+01 -2.51081e+03 + Pressure (bar) + -1.01940e+03 + + Step Time + 540 540.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.76740e+00 2.77303e+01 2.04969e+01 2.39158e+01 -4.74212e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50405e+03 -3.84178e+02 2.39254e+02 6.33336e+01 -2.51147e+03 + Pressure (bar) + -9.47964e+02 + + Step Time + 541 541.00000 + + Step Time + 542 542.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.81006e+00 2.74011e+01 2.05248e+01 2.39430e+01 -4.73951e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50368e+03 -3.84194e+02 2.38564e+02 6.33949e+01 -2.51197e+03 + Pressure (bar) + -9.92954e+02 + + Step Time + 543 543.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.83927e+00 2.77724e+01 2.04993e+01 2.39250e+01 -4.74251e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50410e+03 -3.84256e+02 2.38653e+02 6.31703e+01 -2.51224e+03 + Pressure (bar) + -9.45166e+02 + + Step Time + 544 544.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.06235e+00 2.73382e+01 2.05388e+01 2.39633e+01 -4.73879e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50358e+03 -3.84274e+02 2.37718e+02 6.32680e+01 -2.51270e+03 + Pressure (bar) + -1.00926e+03 + + Step Time + 545 545.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.00599e+00 2.78652e+01 2.04991e+01 2.39313e+01 -4.74313e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50419e+03 -3.84329e+02 2.38155e+02 6.30111e+01 -2.51280e+03 + Pressure (bar) + -9.38156e+02 + + Step Time + 546 546.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.55499e+00 2.72972e+01 2.05549e+01 2.39849e+01 -4.73782e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50344e+03 -3.84345e+02 2.36898e+02 6.31677e+01 -2.51307e+03 + Pressure (bar) + -1.02954e+03 + + Step Time + 547 547.00000 + + Step Time + 548 548.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.64575e+00 2.74967e+01 2.05249e+01 2.39592e+01 -4.74095e+00 + Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential + -2.50388e+03 -3.84373e+02 2.37309e+02 6.30032e+01 -2.51406e+03 + Pressure (bar) + -9.76653e+02 + + +Steepest Descents converged to Fmax < 100 in 549 steps +Potential Energy = -2.5140598e+03 +Maximum force = 9.4244507e+01 on atom 154 +Norm of force = 2.5658440e+01 +Finished mdrun on rank 0 Tue Jun 7 16:54:16 2022 + diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/mini.ndx b/examples/larutan/UreaAirAmonia/SistemLarutan/mini.ndx new file mode 100644 index 0000000..9751fb9 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/SistemLarutan/mini.ndx @@ -0,0 +1,30 @@ +[ System ] + 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 + 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 + 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 + 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 + 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 + 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 + 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 + 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 + 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 + 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 + 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 + 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 + 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 + 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 + 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 + 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 + 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 + 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 + 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 + 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 + 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 + 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 + 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 + 361 362 363 364 365 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b/examples/larutan/UreaAirAmonia/SistemLarutan/minim.mdp @@ -0,0 +1,15 @@ + +integrator = steep ; Algorithm (steep = steepest descent minimization) +emtol = 100.0 ; Stop minimization when the maximum force < 1000.0 kJ/mol/nm +emstep = 0.01 ; Minimization step size +nsteps = 50000 ; Maximum number of (minimization) steps to perform + +; Parameters describing how to find the neighbors of each atom and how to calculate the interactions +nstlist = 5 ; Frequency to update the neighbor list and long range forces +ns_type = grid ; Method to determine neighbor list (simple, grid) +coulombtype = PME ; Treatment of long range electrostatic interactions +rcoulomb = 0.9613990804113833 ; Short-range electrostatic cut-off +rvdw = 0.9613990804113833 ; Short-range Van der Waals cut-off +pbc = xyz ; Periodic Boundary Conditions in all 3 dimensions +;define = -DFLEXIBLE + diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/msd_AMK.xvg b/examples/larutan/UreaAirAmonia/SistemLarutan/msd_AMK.xvg new file mode 100644 index 0000000..527ca4b --- /dev/null +++ b/examples/larutan/UreaAirAmonia/SistemLarutan/msd_AMK.xvg @@ -0,0 +1,41 @@ +# This file was created Tue Jun 7 16:54:27 2022 +# Created by: +# :-) GROMACS - gmx msd, 2020.6-Debian-2020.6-2 (-: +# +# Executable: /usr/bin/gmx +# Data prefix: /usr +# Working dir: /home/student/adit/CMMDE_launching/larutan/SistemLarutan +# Command line: +# gmx msd -f nvep.trr -s nvep.tpr -n AMK.ndx -o msd_AMK.xvg +# gmx msd is part of G R O M A C S: +# +# Getting the Right Output Means no Artefacts in Calculating Stuff +# +@ title "Mean Square Displacement" +@ xaxis label "Time (ps)" +@ yaxis label "MSD (nm\S2\N)" +@TYPE xy +# MSD gathered over 5 ps with 1 restarts +# Diffusion constants fitted from time 0.5 to 4.5 ps +# D[(resname_AMK)] = 32.8258 (+/- 44.3559) (1e-5 cm^2/s) + 0 0 + 0.25 0.0182079 + 0.5 0.0447634 + 0.75 0.0938226 + 1 0.186926 + 1.25 0.290412 + 1.5 0.380256 + 1.75 0.482862 + 2 0.548567 + 2.25 0.545967 + 2.5 0.594994 + 2.75 0.722441 + 3 0.823862 + 3.25 0.799209 + 3.5 0.771951 + 3.75 0.776383 + 4 0.752131 + 4.25 0.765308 + 4.5 0.835394 + 4.75 0.947002 + 5 1.03603 diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/msd_SLV.xvg b/examples/larutan/UreaAirAmonia/SistemLarutan/msd_SLV.xvg new file mode 100644 index 0000000..5629cdd --- /dev/null +++ b/examples/larutan/UreaAirAmonia/SistemLarutan/msd_SLV.xvg @@ -0,0 +1,41 @@ +# This file was created Tue Jun 7 16:54:27 2022 +# Created by: +# :-) GROMACS - gmx msd, 2020.6-Debian-2020.6-2 (-: +# +# Executable: /usr/bin/gmx +# Data prefix: /usr +# Working dir: /home/student/adit/CMMDE_launching/larutan/SistemLarutan +# Command line: +# gmx msd -f nvep.trr -s nvep.tpr -n SLV.ndx -o msd_SLV.xvg +# gmx msd is part of G R O M A C S: +# +# Getting the Right Output Means no Artefacts in Calculating Stuff +# +@ title "Mean Square Displacement" +@ xaxis label "Time (ps)" +@ yaxis label "MSD (nm\S2\N)" +@TYPE xy +# MSD gathered over 5 ps with 1 restarts +# Diffusion constants fitted from time 0.5 to 4.5 ps +# D[(resname_SLV)] = 38.7058 (+/- 8.3051) (1e-5 cm^2/s) + 0 0 + 0.25 0.0192117 + 0.5 0.0592023 + 0.75 0.102799 + 1 0.139409 + 1.25 0.187909 + 1.5 0.247107 + 1.75 0.312685 + 2 0.376386 + 2.25 0.420213 + 2.5 0.460079 + 2.75 0.512237 + 3 0.591065 + 3.25 0.660409 + 3.5 0.727847 + 3.75 0.792531 + 4 0.854195 + 4.25 0.908487 + 4.5 0.9653 + 4.75 1.00313 + 5 1.06781 diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/msd_URA.xvg b/examples/larutan/UreaAirAmonia/SistemLarutan/msd_URA.xvg new file mode 100644 index 0000000..cfcdbc4 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/SistemLarutan/msd_URA.xvg @@ -0,0 +1,41 @@ +# This file was created Tue Jun 7 16:54:27 2022 +# Created by: +# :-) GROMACS - gmx msd, 2020.6-Debian-2020.6-2 (-: +# +# Executable: /usr/bin/gmx +# Data prefix: /usr +# Working dir: /home/student/adit/CMMDE_launching/larutan/SistemLarutan +# Command line: +# gmx msd -f nvep.trr -s nvep.tpr -n URA.ndx -o msd_URA.xvg +# gmx msd is part of G R O M A C S: +# +# Getting the Right Output Means no Artefacts in Calculating Stuff +# +@ title "Mean Square Displacement" +@ xaxis label "Time (ps)" +@ yaxis label "MSD (nm\S2\N)" +@TYPE xy +# MSD gathered over 5 ps with 1 restarts +# Diffusion constants fitted from time 0.5 to 4.5 ps +# D[(resname_URA)] = 12.3555 (+/- 8.7627) (1e-5 cm^2/s) + 0 0 + 0.25 0.0133805 + 0.5 0.036392 + 0.75 0.0579278 + 1 0.0743596 + 1.25 0.0966733 + 1.5 0.112928 + 1.75 0.146919 + 2 0.181349 + 2.25 0.206685 + 2.5 0.223924 + 2.75 0.245809 + 3 0.259067 + 3.25 0.270479 + 3.5 0.277921 + 3.75 0.291355 + 4 0.295729 + 4.25 0.307507 + 4.5 0.322355 + 4.75 0.352738 + 5 0.400328 diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/npt.cpt b/examples/larutan/UreaAirAmonia/SistemLarutan/npt.cpt new file mode 100644 index 0000000..979f023 Binary files /dev/null and b/examples/larutan/UreaAirAmonia/SistemLarutan/npt.cpt differ diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/npt.edr b/examples/larutan/UreaAirAmonia/SistemLarutan/npt.edr new file mode 100644 index 0000000..3f31480 Binary files /dev/null and b/examples/larutan/UreaAirAmonia/SistemLarutan/npt.edr differ diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/npt.gro b/examples/larutan/UreaAirAmonia/SistemLarutan/npt.gro new file mode 100644 index 0000000..42678a6 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/SistemLarutan/npt.gro @@ -0,0 +1,435 @@ +system + 432 + 1SLV O 1 0.348 0.571 1.818 -0.2572 0.7370 0.2187 + 1SLV H 2 0.414 0.610 1.877 -0.9152 0.8768 0.8697 + 1SLV H1 3 0.388 0.558 1.730 -0.3696 2.3671 -0.1010 + 2SLV O 4 2.053 0.748 0.468 0.1370 0.4090 0.1368 + 2SLV H 5 2.064 0.772 0.562 1.5962 -0.2141 0.1465 + 2SLV H1 6 2.142 0.720 0.439 -0.4382 -0.0869 -1.2283 + 3SLV O 7 1.968 1.481 0.597 0.0193 0.0962 0.4942 + 3SLV H 8 1.952 1.442 0.509 -1.6319 0.1113 0.7729 + 3SLV H1 9 1.983 1.415 0.667 -1.6108 1.3958 2.1767 + 4SLV O 10 0.646 0.741 1.441 -0.1897 -0.0433 -0.0866 + 4SLV H 11 0.587 0.787 1.379 -0.9333 -1.2403 -0.3151 + 4SLV H1 12 0.582 0.683 1.485 1.5203 -0.5858 1.8736 + 5SLV O 13 0.958 0.346 0.265 0.4152 -0.2217 0.1950 + 5SLV H 14 0.871 0.357 0.307 -0.1792 1.1038 -1.2579 + 5SLV H1 15 1.027 0.405 0.300 0.5671 -1.1706 1.5270 + 6SLV O 16 1.749 0.152 0.508 -0.5428 -0.3777 -0.5015 + 6SLV H 17 1.740 0.057 0.525 1.7165 -0.5756 -0.1566 + 6SLV H1 18 1.684 0.179 0.441 0.6415 -0.6553 -1.8142 + 7SLV O 19 1.171 1.805 1.658 -0.3802 -0.0476 -0.6609 + 7SLV H 20 1.093 1.775 1.609 -0.9499 0.8299 -0.3079 + 7SLV H1 21 1.141 1.881 1.711 -2.1608 -0.9229 -0.3462 + 8SLV O 22 0.228 1.787 1.583 -0.1599 -0.0321 -0.0464 + 8SLV H 23 0.307 1.740 1.552 0.0665 0.3862 -0.1084 + 8SLV H1 24 0.231 1.880 1.554 0.6745 -0.1446 -0.3249 + 9SLV O 25 1.184 1.609 0.676 -0.1755 1.0662 0.1634 + 9SLV H 26 1.274 1.586 0.647 -0.7233 -0.9140 -0.1187 + 9SLV H1 27 1.195 1.696 0.717 1.6341 0.9404 0.0430 + 10SLV O 28 0.153 1.496 2.132 -0.4519 -0.2512 0.1961 + 10SLV H 29 0.206 1.519 2.054 1.0348 -0.8179 0.9855 + 10SLV H1 30 0.185 1.553 2.204 -1.1183 -0.2895 0.5322 + 11SLV O 31 1.523 2.053 0.329 0.8196 0.4230 0.4816 + 11SLV H 32 1.468 2.035 0.407 -1.3476 -0.2456 -1.1115 + 11SLV H1 33 1.505 2.144 0.300 2.8170 1.1776 1.4055 + 12SLV O 34 1.276 2.122 1.902 -0.0226 -0.1165 0.3191 + 12SLV H 35 1.305 2.146 1.991 -2.2506 -2.3939 1.7786 + 12SLV H1 36 1.337 2.141 1.828 -0.7154 -2.4718 -0.9334 + 13SLV O 37 0.321 1.256 1.999 0.1348 -0.5149 0.0966 + 13SLV H 38 0.274 1.188 2.050 -0.8881 0.0648 -0.0548 + 13SLV H1 39 0.261 1.333 1.995 -0.7692 -1.2591 -1.6688 + 14SLV O 40 1.907 0.465 1.190 0.2039 -0.2902 -0.2074 + 14SLV H 41 1.888 0.404 1.117 0.3768 1.4892 -1.8377 + 14SLV H1 42 1.950 0.540 1.144 1.1511 0.9658 2.4930 + 15SLV O 43 1.604 1.037 0.382 0.2445 -0.0357 -0.5035 + 15SLV H 44 1.615 0.943 0.361 -1.6824 -0.3420 -0.3219 + 15SLV H1 45 1.689 1.079 0.403 0.4755 -0.5517 -0.3945 + 16SLV O 46 1.822 1.190 1.069 -0.1105 -0.9894 -0.8506 + 16SLV H 47 1.812 1.167 1.163 -1.3097 0.0543 -0.6980 + 16SLV H1 48 1.730 1.188 1.037 0.5204 -0.3691 -2.8979 + 17SLV O 49 1.049 0.646 1.903 -0.1808 0.0794 0.5746 + 17SLV H 50 0.969 0.663 1.956 -0.4286 -2.0587 1.0034 + 17SLV H1 51 1.035 0.711 1.833 -2.2344 -0.8006 0.0898 + 18SLV O 52 1.653 1.139 1.920 0.2066 -0.1206 0.1118 + 18SLV H 53 1.726 1.160 1.859 1.1505 0.1148 1.2833 + 18SLV H1 54 1.573 1.180 1.883 1.0164 -0.4319 -2.1526 + 19SLV O 55 1.741 2.002 1.402 -0.1834 -0.2303 0.3232 + 19SLV H 56 1.774 1.915 1.430 1.4200 -0.3336 -1.6798 + 19SLV H1 57 1.726 2.060 1.479 -1.9370 -0.7343 0.3951 + 20SLV O 58 1.519 1.874 1.636 0.3592 0.4458 0.5906 + 20SLV H 59 1.556 1.837 1.718 0.3387 -0.6077 0.1444 + 20SLV H1 60 1.428 1.839 1.637 1.1794 -1.8604 0.2047 + 21SLV O 61 0.070 0.092 0.713 0.1623 -0.2127 -0.3959 + 21SLV H 62 0.057 0.046 0.628 0.4452 -0.3648 -0.3573 + 21SLV H1 63 0.127 0.169 0.701 1.7434 -0.8897 2.0298 + 22SLV O 64 0.026 0.182 1.720 0.1633 -0.2994 0.0209 + 22SLV H 65 -0.055 0.150 1.677 -1.1940 -0.1519 2.3131 + 22SLV H1 66 0.061 0.105 1.769 -1.3228 0.0968 1.7937 + 23SLV O 67 1.551 1.663 0.802 0.0212 -0.4835 0.2416 + 23SLV H 68 1.547 1.619 0.715 -1.5397 -0.8127 0.4513 + 23SLV H1 69 1.563 1.760 0.793 1.6210 0.1990 6.0589 + 24SLV O 70 0.433 0.541 0.307 0.2913 0.0621 0.3838 + 24SLV H 71 0.363 0.592 0.263 -0.1386 -0.0335 0.9434 + 24SLV H1 72 0.470 0.467 0.256 2.3701 1.2614 0.0355 + 25SLV O 73 1.721 0.027 1.810 -0.1525 0.3908 -0.3832 + 25SLV H 74 1.686 -0.044 1.754 0.6417 0.2064 -0.6556 + 25SLV H1 75 1.640 0.039 1.863 -0.1816 -1.9600 0.2322 + 26SLV O 76 1.083 0.412 1.735 0.5170 0.1994 0.9467 + 26SLV H 77 1.145 0.452 1.798 -0.9410 0.0504 2.5777 + 26SLV H1 78 1.097 0.460 1.652 -1.5480 -1.0398 -0.2011 + 27SLV O 79 0.761 1.648 0.753 0.8188 0.1807 -0.0934 + 27SLV H 80 0.849 1.667 0.790 0.9193 -3.2371 1.8445 + 27SLV H1 81 0.701 1.717 0.788 1.3825 -0.0928 1.4696 + 28SLV O 82 0.912 0.091 1.887 0.3215 -0.4237 -0.4832 + 28SLV H 83 0.985 0.053 1.938 -0.4853 -0.8671 0.3817 + 28SLV H1 84 0.907 0.034 1.809 1.2147 1.6530 -2.1574 + 29SLV O 85 0.533 1.191 0.564 -0.6160 0.4022 -0.1386 + 29SLV H 86 0.496 1.280 0.550 -1.7529 0.3449 2.0901 + 29SLV H1 87 0.560 1.185 0.657 0.8896 -3.9138 -0.6424 + 30SLV O 88 1.202 2.108 1.469 -0.3636 0.3185 0.3325 + 30SLV H 89 1.279 2.164 1.448 0.5004 -0.8928 0.1595 + 30SLV H1 90 1.122 2.162 1.480 -2.1061 -2.2694 1.3246 + 31SLV O 91 1.517 2.026 1.062 0.0967 0.2882 -0.3403 + 31SLV H 92 1.583 2.090 1.029 0.0826 0.6656 0.3348 + 31SLV H1 93 1.566 1.975 1.129 -0.0930 -0.3957 -0.7132 + 32SLV O 94 0.846 0.851 0.955 -0.1731 -0.0222 0.1239 + 32SLV H 95 0.878 0.849 1.047 0.6681 -0.9560 -0.1775 + 32SLV H1 96 0.929 0.864 0.905 0.2616 -2.4237 0.1181 + 33SLV O 97 1.905 0.992 1.844 -0.2295 0.3836 0.3236 + 33SLV H 98 1.941 1.076 1.880 -0.2538 1.0531 -1.1435 + 33SLV H1 99 1.884 1.005 1.750 -1.1945 -0.5465 0.3971 + 34SLV O 100 0.202 1.972 0.296 -0.2052 -0.4444 0.2368 + 34SLV H 101 0.171 1.895 0.245 -1.3627 0.5951 -0.6499 + 34SLV H1 102 0.242 1.938 0.379 -0.1322 0.4090 0.5577 + 35SLV O 103 1.372 1.091 1.618 0.5104 0.2004 -0.2641 + 35SLV H 104 1.297 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H1 375 1.046 1.676 0.485 -1.4428 -2.2670 -0.1803 + 110AMK H2 376 0.916 1.681 0.390 -0.3270 -0.4898 1.6896 + 111AMK N 377 0.366 1.362 1.501 -0.3556 0.3012 0.3264 + 111AMK H 378 0.466 1.352 1.513 -0.3137 0.5001 0.1381 + 111AMK H1 379 0.324 1.371 1.594 -0.1447 1.1101 0.3502 + 111AMK H2 380 0.335 1.275 1.458 1.6397 -1.4763 2.2256 + 112AMK N 381 0.053 1.533 1.712 0.8908 0.1696 0.1517 + 112AMK H 382 0.021 1.488 1.626 -0.6993 0.3157 0.6474 + 112AMK H1 383 0.104 1.617 1.685 0.3581 0.9592 1.4881 + 112AMK H2 384 0.121 1.470 1.754 1.6507 0.0200 -1.2355 + 113AMK N 385 0.900 0.120 0.751 -0.5244 -0.0804 0.3048 + 113AMK H 386 0.837 0.042 0.729 -0.0183 -0.0471 -1.4240 + 113AMK H1 387 0.985 0.097 0.701 -1.4644 -0.5860 -1.1424 + 113AMK H2 388 0.914 0.128 0.851 -1.1848 1.4815 0.3012 + 114AMK N 389 1.471 0.880 1.419 -0.4753 0.5788 -0.5609 + 114AMK H 390 1.555 0.821 1.424 -0.2092 1.0070 0.3375 + 114AMK H1 391 1.483 0.944 1.498 0.7332 1.0321 -1.0729 + 114AMK H2 392 1.394 0.822 1.451 0.2593 -0.1309 -0.0150 + 115AMK N 393 0.298 0.318 0.679 0.0885 0.4145 0.2568 + 115AMK H 394 0.333 0.262 0.756 -0.4138 -0.2761 -0.0126 + 115AMK H1 395 0.356 0.298 0.598 -0.3604 0.3937 -0.0614 + 115AMK H2 396 0.312 0.416 0.704 -1.5574 0.9198 -0.6478 + 116AMK N 397 0.254 1.715 0.888 -0.2675 -0.3570 0.6398 + 116AMK H 398 0.159 1.729 0.921 0.8794 1.3503 3.6029 + 116AMK H1 399 0.280 1.628 0.934 0.8165 -0.9820 -1.0629 + 116AMK H2 400 0.314 1.789 0.924 1.7392 -1.6027 -0.0012 + 117AMK N 401 0.157 2.040 0.995 0.1279 0.4337 0.1444 + 117AMK H 402 0.216 1.991 0.928 0.3479 -0.1717 0.7803 + 117AMK H1 403 0.069 1.989 0.997 -0.0307 0.4717 -2.2001 + 117AMK H2 404 0.130 2.122 0.939 -1.5815 -1.8065 -2.5935 + 118AMK N 405 0.010 0.008 1.259 -0.0765 -0.3252 0.3254 + 118AMK H 406 -0.034 0.062 1.184 1.2536 -1.3066 -1.2095 + 118AMK H1 407 0.061 0.077 1.313 0.4139 -1.0454 0.7973 + 118AMK H2 408 0.082 -0.051 1.218 -0.1239 -0.4152 0.3724 + 119AMK N 409 0.919 0.877 1.661 -0.4909 -0.1303 0.1273 + 119AMK H 410 0.946 0.958 1.717 -0.4886 -0.5987 0.8201 + 119AMK H1 411 0.822 0.895 1.637 -0.0669 0.1782 -1.4553 + 119AMK H2 412 0.921 0.798 1.725 -1.1399 -0.1434 0.1339 + 120AMK N 413 1.774 1.109 0.103 0.7635 -0.2369 0.1523 + 120AMK H 414 1.750 1.158 0.189 0.3098 -2.1384 1.1791 + 120AMK H1 415 1.869 1.080 0.127 1.6450 2.5710 0.4517 + 120AMK H2 416 1.783 1.179 0.029 -2.4256 0.6095 0.4382 + 121AMK N 417 1.226 0.518 0.130 -0.0186 0.3945 -0.2728 + 121AMK H 418 1.152 0.448 0.131 -1.0508 1.4473 -0.1515 + 121AMK H1 419 1.210 0.597 0.068 0.5892 0.3510 -0.4872 + 121AMK H2 420 1.309 0.465 0.105 -0.0446 -0.6779 1.6388 + 122AMK N 421 1.163 0.681 0.398 0.0416 0.2323 -0.0624 + 122AMK H 422 1.096 0.743 0.442 -0.6223 0.2682 -1.1075 + 122AMK H1 423 1.249 0.736 0.390 -2.1047 3.5719 -2.1707 + 122AMK H2 424 1.134 0.659 0.303 1.1424 -3.4332 0.2956 + 123AMK N 425 1.711 0.583 0.143 0.0319 -0.3278 -0.3059 + 123AMK H 426 1.728 0.483 0.128 -1.5202 -0.9018 1.4207 + 123AMK H1 427 1.617 0.603 0.111 0.1911 -0.1504 -0.6715 + 123AMK H2 428 1.770 0.634 0.077 -0.2129 -2.8257 -2.6486 + 124AMK N 429 1.135 0.902 0.098 -0.0273 -0.0836 -0.6374 + 124AMK H 430 1.152 0.903 -0.002 -0.6076 -2.9735 -0.8388 + 124AMK H1 431 1.033 0.899 0.107 0.0337 1.0332 0.7723 + 124AMK H2 432 1.166 0.989 0.142 -0.8482 -0.4396 0.6862 + 2.13534 2.13534 2.13534 diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/npt.log b/examples/larutan/UreaAirAmonia/SistemLarutan/npt.log new file mode 100644 index 0000000..f8f8c59 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/SistemLarutan/npt.log @@ -0,0 +1,518 @@ + :-) GROMACS - gmx mdrun, 2020.6-Debian-2020.6-2 (-: + + GROMACS is written by: + Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen + Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra Alan Gray + Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis + Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson + Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall + Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov + Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2020.6-Debian-2020.6-2 +Executable: /usr/bin/gmx +Data prefix: /usr +Working dir: /home/student/adit/CMMDE_launching/larutan/SistemLarutan +Process ID: 2570742 +Command line: + gmx -quiet mdrun -deffnm npt -ntmpi 1 -v true + +GROMACS version: 2020.6-Debian-2020.6-2 +Precision: single +Memory model: 64 bit +MPI library: thread_mpi +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: SSE4.1 +FFT library: fftw-3.3.8-sse2-avx +RDTSCP usage: disabled +TNG support: enabled +Hwloc support: hwloc-2.4.1 +Tracing support: disabled +C compiler: /usr/bin/cc GNU 10.2.1 +C compiler flags: -msse4.1 -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /usr/bin/c++ GNU 10.2.1 +C++ compiler flags: -msse4.1 -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 1 cores, 2 logical cores +Hardware detected: + CPU info: + Vendor: Intel + Brand: Intel(R) Xeon(R) CPU @ 2.20GHz + Family: 6 Model: 79 Stepping: 0 + Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 x2apic + Hardware topology: Full, with devices + Sockets, cores, and logical processors: + Socket 0: [ 0 1] + Numa nodes: + Node 0 (8343068672 bytes mem): 0 1 + Latency: + 0 + 0 1.00 + Caches: + L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways + L2: 262144 bytes, linesize 64 bytes, assoc. 8, shared 2 ways + L3: 57671680 bytes, linesize 64 bytes, assoc. 20, shared 2 ways + PCI devices: + 0000:00:04.0 Id: 1af4:1000 Class: 0x0200 Numa: 0 + +Highest SIMD level requested by all nodes in run: AVX2_256 +SIMD instructions selected at compile time: SSE4.1 +This program was compiled for different hardware than you are running on, +which could influence performance. +The current CPU can measure timings more accurately than the code in +gmx mdrun was configured to use. This might affect your simulation +speed as accurate timings are needed for load-balancing. +Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = md + tinit = 0 + dt = 0.002 + nsteps = 1000 + init-step = 0 + simulation-part = 1 + comm-mode = Linear + nstcomm = 100 + bd-fric = 0 + ld-seed = 1509818253 + emtol = 10 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 500 + nstvout = 500 + nstfout = 0 + nstlog = 500 + nstcalcenergy = 100 + nstenergy = 500 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 10 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = 0.005 + rlist = 0.961399 + coulombtype = PME + coulomb-modifier = Potential-shift + rcoulomb-switch = 0 + rcoulomb = 0.961399 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Potential-shift + rvdw-switch = 0 + rvdw = 0.961399 + DispCorr = EnerPres + table-extension = 1 + fourierspacing = 0.16 + fourier-nx = 14 + fourier-ny = 14 + fourier-nz = 14 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 0.001 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = V-rescale + nsttcouple = 10 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = Berendsen + pcoupltype = Isotropic + nstpcouple = 10 + tau-p = 2 + compressibility (3x3): + compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} + ref-p (3x3): + ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} + refcoord-scaling = COM + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false + QMconstraints = 0 + QMMMscheme = 0 + MMChargeScaleFactor = 1 +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = true + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: + x: + E0 = 0 + omega = 0 + t0 = 0 + sigma = 0 + y: + E0 = 0 + omega = 0 + t0 = 0 + sigma = 0 + z: + E0 = 0 + omega = 0 + t0 = 0 + sigma = 0 + density-guided-simulation: + active = false + group = protein + similarity-measure = inner-product + atom-spreading-weight = unity + force-constant = 1e+09 + gaussian-transform-spreading-width = 0.2 + gaussian-transform-spreading-range-in-multiples-of-width = 4 + reference-density-filename = reference.mrc + nst = 1 + normalize-densities = true + adaptive-force-scaling = false + adaptive-force-scaling-time-constant = 4 +grpopts: + nrdf: 1012 + ref-t: 298.15 + tau-t: 0.1 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Changing nstlist from 10 to 100, rlist from 0.961399 to 0.966399 + +Using 1 MPI thread + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread + +System total charge: -0.000 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.307804 nm for Ewald +Potential shift: LJ r^-12: -1.604e+00 r^-6: -1.266e+00, Ewald -1.040e-05 +Initialized non-bonded Ewald tables, spacing: 9.15e-04 size: 1052 + +Generated table with 983 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 983 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 983 data points for 1-4 LJ12. +Tabscale = 500 points/nm + +Using SIMD 4x4 nonbonded short-range kernels + +Using a 4x4 pair-list setup: + updated every 100 steps, buffer 0.005 nm, rlist 0.966 nm +At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: + updated every 100 steps, buffer 0.178 nm, rlist 1.139 nm + +Using Lorentz-Berthelot Lennard-Jones combination rule + +Long Range LJ corr.: 3.6868e-04 + + +Initializing LINear Constraint Solver + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije +LINCS: A Linear Constraint Solver for molecular simulations +J. Comp. Chem. 18 (1997) pp. 1463-1472 +-------- -------- --- Thank You --- -------- -------- + +The number of constraints is 281 + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +G. Bussi, D. Donadio and M. Parrinello +Canonical sampling through velocity rescaling +J. Chem. Phys. 126 (2007) pp. 014101 +-------- -------- --- Thank You --- -------- -------- + +There are: 432 Atoms +Center of mass motion removal mode is Linear +We have the following groups for center of mass motion removal: + 0: rest + +Started mdrun on rank 0 Tue Jun 7 16:54:19 2022 + + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 3.51747e+01 1.84321e+02 3.77233e+01 7.31505e+01 -4.79605e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.52513e+03 -3.16425e+02 -3.37410e+01 2.95999e+02 7.23590e+01 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.18136e+03 1.21869e+03 -9.62671e+02 -9.62789e+02 2.89674e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -5.87450e+01 6.96512e+02 3.57903e-06 + + Step Time + 500 1.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 2.41304e+01 2.09645e+02 3.48747e+01 6.12608e+01 -4.82812e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.52196e+03 -3.09200e+02 -3.33474e+01 2.78813e+02 7.70100e+01 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.18360e+03 1.26907e+03 -9.14526e+02 -9.56705e+02 3.01649e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -5.73865e+01 4.31256e+02 3.11114e-06 + + Step Time + 1000 2.00000 + +Writing checkpoint, step 1000 at Tue Jun 7 16:54:19 2022 + + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 1.68244e+01 2.08255e+02 3.52075e+01 5.01472e+01 -4.69767e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.50504e+03 -3.10979e+02 -3.31481e+01 3.10664e+02 6.80086e+01 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.16475e+03 1.17078e+03 -9.93974e+02 -9.56017e+02 2.78286e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -5.67048e+01 -1.28313e+02 2.51029e-06 + + + <====== ############### ==> + <==== A V E R A G E S ====> + <== ############### ======> + + Statistics over 1001 steps using 11 frames + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 3.24381e+01 1.97069e+02 4.05481e+01 7.07486e+01 -4.78417e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.52312e+03 -3.00815e+02 -3.34046e+01 3.03795e+02 7.23368e+01 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.14518e+03 1.23575e+03 -9.09432e+02 -9.58358e+02 2.93729e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -5.75851e+01 5.91769e+02 0.00000e+00 + + Box-X Box-Y Box-Z + 2.12989e+00 2.12989e+00 2.12989e+00 + + Total Virial (kJ/mol) + 1.93100e+02 -2.49378e+01 1.84712e+01 + -2.49377e+01 2.38996e+02 1.06244e+01 + 1.84713e+01 1.06244e+01 2.88781e+02 + + Pressure (bar) + 8.26414e+02 7.31564e+01 -1.08744e+02 + 7.31561e+01 4.88213e+02 -2.96331e+01 + -1.08744e+02 -2.96331e+01 4.60678e+02 + + + M E G A - F L O P S A C C O U N T I N G + + NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels + RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table + W3=SPC/TIP3p W4=TIP4p (single or pairs) + V&F=Potential and force V=Potential only F=Force only + + Computing: M-Number M-Flops % Flops +----------------------------------------------------------------------------- + Pair Search distance check 0.789264 7.103 0.2 + NxN QSTab Elec. + LJ [F] 53.170128 2179.975 53.2 + NxN QSTab Elec. + LJ [V&F] 0.590864 34.861 0.9 + NxN QSTab Elec. [F] 28.800288 979.210 23.9 + NxN QSTab Elec. [V&F] 0.321440 13.179 0.3 + 1,4 nonbonded interactions 0.072072 6.486 0.2 + Calc Weights 1.297296 46.703 1.1 + Spread Q Bspline 27.675648 55.351 1.3 + Gather F Bspline 27.675648 166.054 4.0 + 3D-FFT 62.746684 501.973 12.2 + Solve PME 0.196196 12.557 0.3 + Shift-X 0.004752 0.029 0.0 + Bonds 0.027027 1.595 0.0 + Angles 0.226226 38.006 0.9 + Propers 0.027027 6.189 0.2 + RB-Dihedrals 0.072072 17.802 0.4 + Virial 0.048177 0.867 0.0 + Stop-CM 0.004752 0.048 0.0 + P-Coupling 0.043632 0.262 0.0 + Calc-Ekin 0.087264 2.356 0.1 + Lincs 0.281281 16.877 0.4 + Lincs-Mat 1.957956 7.832 0.2 + Constraint-V 0.562562 4.500 0.1 + Constraint-Vir 0.028381 0.681 0.0 +----------------------------------------------------------------------------- + Total 4100.496 100.0 +----------------------------------------------------------------------------- + + + R E A L C Y C L E A N D T I M E A C C O U N T I N G + +On 1 MPI rank + + Computing: Num Num Call Wall time Giga-Cycles + Ranks Threads Count (s) total sum % +----------------------------------------------------------------------------- + Neighbor search 1 1 11 0.009 0.020 1.4 + Force 1 1 1001 0.425 0.935 66.2 + PME mesh 1 1 1001 0.143 0.315 22.3 + NB X/F buffer ops. 1 1 1991 0.005 0.012 0.8 + Write traj. 1 1 3 0.023 0.050 3.5 + Update 1 1 1001 0.005 0.010 0.7 + Constraints 1 1 1001 0.023 0.051 3.6 + Rest 0.009 0.019 1.4 +----------------------------------------------------------------------------- + Total 0.642 1.413 100.0 +----------------------------------------------------------------------------- + Breakdown of PME mesh computation +----------------------------------------------------------------------------- + PME spread 1 1 1001 0.041 0.090 6.4 + PME gather 1 1 1001 0.057 0.126 8.9 + PME 3D-FFT 1 1 2002 0.026 0.056 4.0 + PME solve Elec 1 1 1001 0.018 0.040 2.8 +----------------------------------------------------------------------------- + + Core t (s) Wall t (s) (%) + Time: 0.642 0.642 100.0 + (ns/day) (hour/ns) +Performance: 269.397 0.089 +Finished mdrun on rank 0 Tue Jun 7 16:54:19 2022 + diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/npt.mdp b/examples/larutan/UreaAirAmonia/SistemLarutan/npt.mdp new file mode 100644 index 0000000..c36512a --- /dev/null +++ b/examples/larutan/UreaAirAmonia/SistemLarutan/npt.mdp @@ -0,0 +1,46 @@ + +title = NPT equilibration +; Run parameters +integrator = md ; leap-frog integrator +nsteps = 1000 ; 2 * 50000 = 100 ps +dt = 0.002 ; 2 fs +; Output control +nstxout = 500 ; save coordinates every 1.0 ps +nstvout = 500 ; save velocities every 1.0 ps +nstenergy = 500 ; save energies every 1.0 ps +nstlog = 500 ; update log file every 1.0 ps +; Bond parameters +continuation = yes ; first dynamics run +constraint_algorithm = lincs ; holonomic constraints +constraints = h-bonds ; bonds involving H are constrained +lincs_iter = 1 ; accuracy of LINCS +lincs_order = 4 ; also related to accuracy +; Neighborsearching +cutoff-scheme = Verlet +ns_type = grid ; search neighboring grid cells +nstlist = 10 ; 20 fs, largely irrelevant with Verlet scheme +rcoulomb = 0.9613990804113833 ; short-range electrostatic cutoff (in nm) +rvdw = 0.9613990804113833 ; short-range van der Waals cutoff (in nm) +; Electrostatics +coulombtype = PME ; Particle Mesh Ewald for long-range electrostatics +pme_order = 4 ; cubic interpolation +fourierspacing = 0.16 ; grid spacing for FFT +; Temperature coupling is on +tcoupl = V-rescale ; modified Berendsen thermostat +tc-grps = System ; two coupling groups - more accurate +tau_t = 0.1 ; time constant, in ps +ref_t = 298.15 ; reference temperature, one for each group, in K +; Pressure coupling is on +pcoupl = Berendsen ; Pressure coupling on in NPT +pcoupltype = isotropic ; uniform scaling of box vectors +tau_p = 2.0 ; time constant, in ps +ref_p = 1.0 ; reference pressure, in bar +compressibility = 4.5e-5 ; isothermal compressibility of water, bar^-1 +refcoord_scaling = com +; Periodic boundary conditions +pbc = xyz ; 3-D PBC +; Dispersion correction +DispCorr = EnerPres ; account for cut-off vdW scheme +; Velocity generation +gen_vel = no ; Velocity generation is off + diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/npt.tpr b/examples/larutan/UreaAirAmonia/SistemLarutan/npt.tpr new file mode 100644 index 0000000..bad44f2 Binary files /dev/null and b/examples/larutan/UreaAirAmonia/SistemLarutan/npt.tpr differ diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/npt.trr b/examples/larutan/UreaAirAmonia/SistemLarutan/npt.trr new file mode 100644 index 0000000..8d9be9a Binary files /dev/null and b/examples/larutan/UreaAirAmonia/SistemLarutan/npt.trr differ diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/nve.cpt b/examples/larutan/UreaAirAmonia/SistemLarutan/nve.cpt new file mode 100644 index 0000000..0490f12 Binary files /dev/null and b/examples/larutan/UreaAirAmonia/SistemLarutan/nve.cpt differ diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/nve.edr b/examples/larutan/UreaAirAmonia/SistemLarutan/nve.edr new file mode 100644 index 0000000..0ed6263 Binary files /dev/null and b/examples/larutan/UreaAirAmonia/SistemLarutan/nve.edr differ diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/nve.gro b/examples/larutan/UreaAirAmonia/SistemLarutan/nve.gro new file mode 100644 index 0000000..f96ba33 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/SistemLarutan/nve.gro @@ -0,0 +1,435 @@ +system + 432 + 1SLV O 1 0.475 0.349 0.244 0.0236 -0.1037 -0.1439 + 1SLV H 2 0.462 0.427 0.300 -0.8693 0.1056 -0.6298 + 1SLV H1 3 0.560 0.363 0.199 -0.2433 0.7568 -0.3923 + 2SLV O 4 0.332 1.150 0.401 0.0256 -0.1893 0.1129 + 2SLV H 5 0.295 1.197 0.477 0.1472 -1.1098 0.7422 + 2SLV H1 6 0.393 1.213 0.358 -0.7307 0.6472 0.2573 + 3SLV O 7 0.380 0.789 0.150 -0.0810 -0.3931 -0.0319 + 3SLV H 8 0.375 0.736 0.231 0.9241 -0.9157 -0.2946 + 3SLV H1 9 0.442 0.862 0.169 0.6503 -0.8712 -0.5398 + 4SLV O 10 0.406 0.717 1.018 -0.1055 -0.4607 -0.1019 + 4SLV H 11 0.418 0.793 0.958 -0.5292 -1.0783 -0.9859 + 4SLV H1 12 0.488 0.666 1.008 -0.4157 -0.8762 -0.5129 + 5SLV O 13 0.715 1.528 1.129 -0.0070 0.1674 -0.2183 + 5SLV H 14 0.730 1.432 1.134 -0.2730 0.1263 -0.1830 + 5SLV H1 15 0.703 1.549 1.035 0.0097 0.2580 -0.1997 + 6SLV O 16 0.029 0.430 0.852 -0.1706 0.1148 -0.1275 + 6SLV H 17 0.005 0.391 0.766 -0.1062 1.4743 -0.7676 + 6SLV H1 18 -0.040 0.400 0.915 -0.8033 -0.0606 -0.8933 + 7SLV O 19 1.708 1.521 1.862 -0.2836 0.1751 -0.0984 + 7SLV H 20 1.629 1.559 1.905 -0.1533 0.4307 -0.0867 + 7SLV H1 21 1.781 1.582 1.879 0.2084 -0.5207 0.3444 + 8SLV O 22 1.726 1.419 1.022 -0.0123 0.0688 0.2441 + 8SLV H 23 1.732 1.322 1.016 -0.2769 0.0722 -0.0848 + 8SLV H1 24 1.686 1.439 1.109 -0.9938 -0.2043 -0.1356 + 9SLV O 25 1.164 1.446 0.720 0.0816 0.0080 -0.2313 + 9SLV H 26 1.249 1.459 0.675 -0.5196 0.1166 -1.3607 + 9SLV H1 27 1.170 1.359 0.764 0.8176 0.0866 -0.1712 + 10SLV O 28 0.805 1.199 2.073 0.0359 -0.0274 -0.0148 + 10SLV H 29 0.857 1.267 2.026 0.5576 -0.3247 0.1286 + 10SLV H1 30 0.770 1.242 2.153 0.4298 0.1116 0.0839 + 11SLV O 31 1.184 0.257 1.709 -0.0935 0.1792 0.3968 + 11SLV H 32 1.131 0.291 1.783 -0.0519 0.0401 0.4932 + 11SLV H1 33 1.228 0.333 1.668 -1.0409 0.3795 -0.2793 + 12SLV O 34 1.015 2.052 1.998 -0.1484 0.0272 0.0999 + 12SLV H 35 1.046 2.013 1.914 -0.7412 -0.6563 0.1911 + 12SLV H1 36 0.928 2.092 1.979 0.1184 0.7228 0.3286 + 13SLV O 37 0.627 0.795 2.013 0.0141 -0.0579 0.3111 + 13SLV H 38 0.589 0.827 1.929 0.3302 -0.5532 -0.0216 + 13SLV H1 39 0.575 0.716 2.036 0.3274 -0.2853 0.2361 + 14SLV O 40 1.679 0.625 1.022 0.1261 -0.2566 -0.1659 + 14SLV H 41 1.765 0.591 1.052 -0.2940 -1.4685 -0.3122 + 14SLV H1 42 1.616 0.551 1.032 -0.9186 0.5694 -0.4993 + 15SLV O 43 2.019 0.496 0.356 -0.0790 0.3275 0.2009 + 15SLV H 44 2.098 0.552 0.367 -0.4905 0.8807 0.3482 + 15SLV H1 45 1.987 0.477 0.446 0.4291 -0.7707 0.1617 + 16SLV O 46 0.184 2.093 1.970 -0.0907 0.2631 -0.0565 + 16SLV H 47 0.164 2.064 1.879 0.2032 0.3350 -0.1439 + 16SLV H1 48 0.280 2.107 1.972 -0.0940 0.2446 0.1465 + 17SLV O 49 1.317 0.678 1.842 -0.2001 0.1389 -0.3310 + 17SLV H 50 1.379 0.646 1.909 0.0894 -0.3591 -0.8428 + 17SLV H1 51 1.242 0.715 1.892 -0.2129 -0.7855 0.3264 + 18SLV O 52 1.388 1.537 1.955 -0.1484 -0.2367 -0.0786 + 18SLV H 53 1.372 1.632 1.940 -0.8199 -0.4382 -0.6729 + 18SLV H1 54 1.309 1.504 2.001 -0.2385 -0.8031 -0.6268 + 19SLV O 55 1.400 1.640 1.199 0.0753 -0.1800 -0.1425 + 19SLV H 56 1.474 1.593 1.240 -0.0497 -0.3255 -0.0849 + 19SLV H1 57 1.415 1.735 1.216 0.8689 -0.1559 -0.8986 + 20SLV O 58 0.698 1.953 0.418 -0.0453 0.3870 -0.3034 + 20SLV H 59 0.638 1.907 0.357 0.6098 -1.1635 0.2093 + 20SLV H1 60 0.788 1.926 0.394 0.2591 -0.0352 1.2697 + 21SLV O 61 0.694 0.323 0.845 -0.1641 -0.0088 0.0668 + 21SLV H 62 0.600 0.328 0.819 -0.0588 0.1138 -0.2874 + 21SLV H1 63 0.695 0.349 0.939 -0.4578 -1.0651 0.3710 + 22SLV O 64 0.224 1.179 1.806 0.4308 -0.0056 -0.0666 + 22SLV H 65 0.240 1.264 1.760 -0.3228 -0.2988 -0.8680 + 22SLV H1 66 0.173 1.202 1.885 0.4987 0.2363 -0.0891 + 23SLV O 67 1.230 0.088 0.475 0.0276 0.3688 0.2632 + 23SLV H 68 1.198 0.177 0.451 0.1232 0.4140 0.3040 + 23SLV H1 69 1.159 0.026 0.450 -0.1277 0.5517 0.2481 + 24SLV O 70 0.285 0.420 1.280 0.2864 0.2599 -0.3042 + 24SLV H 71 0.279 0.480 1.204 -1.0873 -0.1882 -0.5533 + 24SLV H1 72 0.333 0.341 1.248 0.8055 0.6043 -0.3763 + 25SLV O 73 0.302 1.723 1.512 0.1893 0.3866 -0.3650 + 25SLV H 74 0.339 1.812 1.523 0.6571 0.2259 -0.5908 + 25SLV H1 75 0.337 1.692 1.426 1.3656 -0.6657 0.4748 + 26SLV O 76 1.415 0.191 1.278 0.1687 0.4082 -0.2510 + 26SLV H 77 1.464 0.250 1.218 0.4957 1.3282 0.9067 + 26SLV H1 78 1.348 0.247 1.321 1.1555 0.1675 1.6954 + 27SLV O 79 2.082 0.642 0.637 0.0342 0.2613 0.2060 + 27SLV H 80 1.991 0.641 0.602 -0.0296 0.2546 0.3729 + 27SLV H1 81 2.075 0.680 0.726 0.1525 0.6794 0.0390 + 28SLV O 82 1.271 0.009 0.143 -0.2559 0.4631 0.2872 + 28SLV H 83 1.313 -0.044 0.073 -0.6386 -0.2147 0.5679 + 28SLV H1 84 1.264 0.099 0.107 0.7813 0.4180 -0.0377 + 29SLV O 85 0.744 0.535 1.881 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1.777 1.512 1.342 -0.4631 0.2599 0.3303 + 119AMK H2 412 1.633 1.560 1.398 -0.4789 0.4597 0.2001 + 120AMK N 413 2.041 1.154 1.934 0.1318 0.1413 0.1500 + 120AMK H 414 2.077 1.211 1.858 0.0987 -0.0311 0.0068 + 120AMK H1 415 2.052 1.057 1.905 0.3723 -0.0323 0.8109 + 120AMK H2 416 1.941 1.171 1.938 0.0753 -0.1478 0.0213 + 121AMK N 417 1.647 0.446 0.365 -0.1518 -0.0437 -0.2435 + 121AMK H 418 1.671 0.419 0.270 1.2051 0.8099 -0.1651 + 121AMK H1 419 1.673 0.544 0.375 -1.0976 0.1105 0.8883 + 121AMK H2 420 1.711 0.393 0.425 -0.3414 -0.0270 -0.0260 + 122AMK N 421 0.990 0.333 0.750 -0.1434 0.0430 0.3319 + 122AMK H 422 1.025 0.321 0.845 0.9371 -0.0232 -0.0732 + 122AMK H1 423 0.951 0.427 0.747 -0.1222 0.0690 0.8351 + 122AMK H2 424 0.910 0.270 0.743 -0.1352 -0.0346 0.9331 + 123AMK N 425 0.579 1.103 0.786 -0.0114 0.0808 -0.3352 + 123AMK H 426 0.587 1.031 0.858 -0.7140 -0.2793 -0.6164 + 123AMK H1 427 0.649 1.081 0.716 -0.0137 0.0268 -0.3206 + 123AMK H2 428 0.610 1.189 0.830 0.2765 -0.2629 0.1448 + 124AMK N 429 1.773 0.535 0.691 -0.0601 -0.2447 -0.0573 + 124AMK H 430 1.826 0.447 0.691 0.0511 -0.1783 0.4392 + 124AMK H1 431 1.791 0.577 0.782 -0.2948 -0.0066 -0.1228 + 124AMK H2 432 1.675 0.509 0.690 0.0036 -0.4775 -0.2650 + 2.12280 2.12280 2.12280 diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/nve.log b/examples/larutan/UreaAirAmonia/SistemLarutan/nve.log new file mode 100644 index 0000000..d32b5a8 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/SistemLarutan/nve.log @@ -0,0 +1,615 @@ + :-) GROMACS - gmx mdrun, 2020.6-Debian-2020.6-2 (-: + + GROMACS is written by: + Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen + Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra Alan Gray + Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis + Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson + Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall + Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov + Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2020.6-Debian-2020.6-2 +Executable: /usr/bin/gmx +Data prefix: /usr +Working dir: /home/student/adit/CMMDE_launching/larutan/SistemLarutan +Process ID: 2570733 +Command line: + gmx -quiet mdrun -deffnm nve -ntmpi 1 -v true + +GROMACS version: 2020.6-Debian-2020.6-2 +Precision: single +Memory model: 64 bit +MPI library: thread_mpi +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: SSE4.1 +FFT library: fftw-3.3.8-sse2-avx +RDTSCP usage: disabled +TNG support: enabled +Hwloc support: hwloc-2.4.1 +Tracing support: disabled +C compiler: /usr/bin/cc GNU 10.2.1 +C compiler flags: -msse4.1 -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /usr/bin/c++ GNU 10.2.1 +C++ compiler flags: -msse4.1 -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 1 cores, 2 logical cores +Hardware detected: + CPU info: + Vendor: Intel + Brand: Intel(R) Xeon(R) CPU @ 2.20GHz + Family: 6 Model: 79 Stepping: 0 + Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 x2apic + Hardware topology: Full, with devices + Sockets, cores, and logical processors: + Socket 0: [ 0 1] + Numa nodes: + Node 0 (8343068672 bytes mem): 0 1 + Latency: + 0 + 0 1.00 + Caches: + L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways + L2: 262144 bytes, linesize 64 bytes, assoc. 8, shared 2 ways + L3: 57671680 bytes, linesize 64 bytes, assoc. 20, shared 2 ways + PCI devices: + 0000:00:04.0 Id: 1af4:1000 Class: 0x0200 Numa: 0 + +Highest SIMD level requested by all nodes in run: AVX2_256 +SIMD instructions selected at compile time: SSE4.1 +This program was compiled for different hardware than you are running on, +which could influence performance. +The current CPU can measure timings more accurately than the code in +gmx mdrun was configured to use. This might affect your simulation +speed as accurate timings are needed for load-balancing. +Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = md + tinit = 0 + dt = 0.001 + nsteps = 1000 + init-step = 0 + simulation-part = 1 + comm-mode = Linear + nstcomm = 100 + bd-fric = 0 + ld-seed = -1444938113 + emtol = 10 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 100 + nstvout = 0 + nstfout = 0 + nstlog = 100 + nstcalcenergy = 100 + nstenergy = 100 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 10 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = -1 + rlist = 1.05754 + coulombtype = PME + coulomb-modifier = Potential-shift + rcoulomb-switch = 0 + rcoulomb = 0.961399 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Potential-shift + rvdw-switch = 0 + rvdw = 0.961399 + DispCorr = EnerPres + table-extension = 1 + fourierspacing = 0.16 + fourier-nx = 14 + fourier-ny = 14 + fourier-nz = 14 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 0.001 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = No + nsttcouple = -1 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = No + pcoupltype = Isotropic + nstpcouple = -1 + tau-p = 1 + compressibility (3x3): + compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p (3x3): + ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + refcoord-scaling = No + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false + QMconstraints = 0 + QMMMscheme = 0 + MMChargeScaleFactor = 1 +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = false + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: + x: + E0 = 0 + omega = 0 + t0 = 0 + sigma = 0 + y: + E0 = 0 + omega = 0 + t0 = 0 + sigma = 0 + z: + E0 = 0 + omega = 0 + t0 = 0 + sigma = 0 + density-guided-simulation: + active = false + group = protein + similarity-measure = inner-product + atom-spreading-weight = unity + force-constant = 1e+09 + gaussian-transform-spreading-width = 0.2 + gaussian-transform-spreading-range-in-multiples-of-width = 4 + reference-density-filename = reference.mrc + nst = 1 + normalize-densities = true + adaptive-force-scaling = false + adaptive-force-scaling-time-constant = 4 +grpopts: + nrdf: 1012 + ref-t: 0 + tau-t: 0 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Can not increase nstlist because an NVE ensemble is used +Using 1 MPI thread + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread + +System total charge: -0.000 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.307804 nm for Ewald +Potential shift: LJ r^-12: -1.604e+00 r^-6: -1.266e+00, Ewald -1.040e-05 +Initialized non-bonded Ewald tables, spacing: 9.15e-04 size: 1052 + +Generated table with 1028 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 1028 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 1028 data points for 1-4 LJ12. +Tabscale = 500 points/nm + +Using SIMD 4x4 nonbonded short-range kernels + +Using a 4x4 pair-list setup: + updated every 10 steps, buffer 0.096 nm, rlist 1.058 nm + +Using Lorentz-Berthelot Lennard-Jones combination rule + +Long Range LJ corr.: 3.6868e-04 + +Removing pbc first time + +Initializing LINear Constraint Solver + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije +LINCS: A Linear Constraint Solver for molecular simulations +J. Comp. Chem. 18 (1997) pp. 1463-1472 +-------- -------- --- Thank You --- -------- -------- + +The number of constraints is 281 +There are: 432 Atoms + +Constraining the starting coordinates (step 0) + +Constraining the coordinates at t0-dt (step 0) +Center of mass motion removal mode is Linear +We have the following groups for center of mass motion removal: + 0: rest +RMS relative constraint deviation after constraining: 2.82e-07 +Initial temperature: 9.19637e-08 K + +Started mdrun on rank 0 Tue Jun 7 16:54:17 2022 + + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.54106e+00 2.91333e+01 2.05991e+01 2.39229e+01 -4.72959e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.50213e+03 -3.84107e+02 -3.37410e+01 2.37485e+02 6.25183e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.54450e+03 1.43772e-01 -2.54436e+03 3.41735e-02 -5.87450e+01 + Pressure (bar) Constr. rmsd + -1.02412e+03 3.10957e-07 + + Step Time + 100 0.10000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.06172e+00 2.53319e+01 2.26869e+01 2.81504e+01 -4.76577e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.50754e+03 -3.93727e+02 -3.37410e+01 1.09030e+02 3.58492e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.71266e+03 1.68273e+02 -2.54439e+03 3.99971e+01 -5.87450e+01 + Pressure (bar) Constr. rmsd + -1.31114e+03 4.66734e-07 + + Step Time + 200 0.20000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.24788e+00 2.79298e+01 2.16709e+01 2.69609e+01 -4.75449e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.50610e+03 -3.69433e+02 -3.37410e+01 4.82246e+01 3.25844e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.75041e+03 2.06001e+02 -2.54441e+03 4.89650e+01 -5.87450e+01 + Pressure (bar) Constr. rmsd + -8.55580e+02 4.46975e-07 + + Step Time + 300 0.30000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.03768e+00 3.23298e+01 1.93120e+01 2.62972e+01 -4.76136e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.50757e+03 -3.48475e+02 -3.37410e+01 -1.00443e+01 4.04671e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.77915e+03 2.34761e+02 -2.54439e+03 5.58008e+01 -5.87450e+01 + Pressure (bar) Constr. rmsd + -4.48931e+02 5.61386e-07 + + Step Time + 400 0.40000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.35392e+00 3.06192e+01 2.04599e+01 2.71354e+01 -4.76162e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.50950e+03 -3.65008e+02 -3.37410e+01 -1.01754e+01 3.59214e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.80269e+03 2.58293e+02 -2.54440e+03 6.13943e+01 -5.87450e+01 + Pressure (bar) Constr. rmsd + -4.52210e+02 5.29885e-07 + + Step Time + 500 0.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.71373e+00 3.63823e+01 1.92696e+01 2.34328e+01 -4.75007e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.50640e+03 -3.86323e+02 -3.37410e+01 -1.36942e+01 3.75627e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.82155e+03 2.77155e+02 -2.54439e+03 6.58776e+01 -5.87450e+01 + Pressure (bar) Constr. rmsd + -4.94223e+02 5.68981e-07 + + Step Time + 600 0.60000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.17528e+00 3.61834e+01 1.94872e+01 2.38956e+01 -4.72431e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.50299e+03 -3.67483e+02 -3.37410e+01 -4.33854e+01 3.32332e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.83235e+03 2.87970e+02 -2.54438e+03 6.84482e+01 -5.87450e+01 + Pressure (bar) Constr. rmsd + -2.13021e+02 5.15836e-07 + + Step Time + 700 0.70000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.22778e+00 2.50161e+01 2.74334e+01 3.88358e+01 -4.81276e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.51810e+03 -3.79901e+02 -3.37410e+01 -3.59257e+01 3.84723e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.83549e+03 2.91116e+02 -2.54438e+03 6.91960e+01 -5.87450e+01 + Pressure (bar) Constr. rmsd + -2.15106e+02 4.83708e-07 + + Step Time + 800 0.80000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.43240e+00 3.41687e+01 2.00180e+01 2.57901e+01 -4.71745e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.50144e+03 -3.96256e+02 -3.37410e+01 -4.61304e+01 3.06076e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.86526e+03 3.20859e+02 -2.54441e+03 7.62656e+01 -5.87450e+01 + Pressure (bar) Constr. rmsd + -3.63740e+02 5.47719e-07 + + Step Time + 900 0.90000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.79160e+00 2.44255e+01 3.01078e+01 3.90440e+01 -4.82324e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.51791e+03 -3.95682e+02 -3.37410e+01 -1.92854e+01 3.18689e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.83921e+03 2.94802e+02 -2.54440e+03 7.00722e+01 -5.87450e+01 + Pressure (bar) Constr. rmsd + -3.28353e+02 5.09151e-07 + + Step Time + 1000 1.00000 + +Writing checkpoint, step 1000 at Tue Jun 7 16:54:17 2022 + + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 5.75652e+00 3.03379e+01 2.45278e+01 2.99435e+01 -4.75696e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.50845e+03 -4.22441e+02 -3.37410e+01 -1.67431e+01 3.18578e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.86370e+03 3.19295e+02 -2.54441e+03 7.58940e+01 -5.87450e+01 + Pressure (bar) Constr. rmsd + -5.42659e+02 5.41240e-07 + + + <====== ############### ==> + <==== A V E R A G E S ====> + <== ############### ======> + + Statistics over 1001 steps using 11 frames + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.57633e+00 3.01689e+01 2.23248e+01 2.84917e+01 -4.75978e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.50801e+03 -3.82621e+02 -3.37410e+01 1.81233e+01 3.73585e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.78609e+03 2.41697e+02 -2.54439e+03 5.74496e+01 -5.87450e+01 + Pressure (bar) Constr. rmsd + -5.68099e+02 0.00000e+00 + + Total Virial (kJ/mol) + 2.16868e+02 -2.86846e+00 -7.15539e+00 + -2.86852e+00 2.46440e+02 1.69101e+00 + -7.15540e+00 1.69097e+00 2.69289e+02 + + Pressure (bar) + -4.83086e+02 8.99856e+00 3.20358e+01 + 8.99877e+00 -5.72498e+02 1.58591e-02 + 3.20358e+01 1.59669e-02 -6.48712e+02 + + + M E G A - F L O P S A C C O U N T I N G + + NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels + RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table + W3=SPC/TIP3p W4=TIP4p (single or pairs) + V&F=Potential and force V=Potential only F=Force only + + Computing: M-Number M-Flops % Flops +----------------------------------------------------------------------------- + Pair Search distance check 7.419880 66.779 1.4 + NxN QSTab Elec. + LJ [F] 65.248280 2675.179 54.5 + NxN QSTab Elec. + LJ [V&F] 0.731792 43.176 0.9 + NxN QSTab Elec. [F] 35.851224 1218.942 24.8 + NxN QSTab Elec. [V&F] 0.399776 16.391 0.3 + 1,4 nonbonded interactions 0.072072 6.486 0.1 + Calc Weights 1.297296 46.703 1.0 + Spread Q Bspline 27.675648 55.351 1.1 + Gather F Bspline 27.675648 166.054 3.4 + 3D-FFT 62.746684 501.973 10.2 + Solve PME 0.196196 12.557 0.3 + Shift-X 0.043632 0.262 0.0 + Bonds 0.027027 1.595 0.0 + Angles 0.226226 38.006 0.8 + Propers 0.027027 6.189 0.1 + RB-Dihedrals 0.072072 17.802 0.4 + Virial 0.005247 0.094 0.0 + Stop-CM 0.005184 0.052 0.0 + Calc-Ekin 0.087264 2.356 0.0 + Lincs 0.281843 16.911 0.3 + Lincs-Mat 1.961868 7.847 0.2 + Constraint-V 0.563124 4.505 0.1 + Constraint-Vir 0.003091 0.074 0.0 +----------------------------------------------------------------------------- + Total 4905.284 100.0 +----------------------------------------------------------------------------- + + + R E A L C Y C L E A N D T I M E A C C O U N T I N G + +On 1 MPI rank + + Computing: Num Num Call Wall time Giga-Cycles + Ranks Threads Count (s) total sum % +----------------------------------------------------------------------------- + Neighbor search 1 1 101 0.092 0.203 9.6 + Force 1 1 1001 0.616 1.354 64.2 + PME mesh 1 1 1001 0.171 0.375 17.8 + NB X/F buffer ops. 1 1 1901 0.006 0.014 0.6 + Write traj. 1 1 11 0.030 0.066 3.1 + Update 1 1 1001 0.005 0.011 0.5 + Constraints 1 1 1003 0.029 0.063 3.0 + Rest 0.010 0.022 1.1 +----------------------------------------------------------------------------- + Total 0.958 2.108 100.0 +----------------------------------------------------------------------------- + Breakdown of PME mesh computation +----------------------------------------------------------------------------- + PME spread 1 1 1001 0.048 0.106 5.0 + PME gather 1 1 1001 0.070 0.154 7.3 + PME 3D-FFT 1 1 2002 0.032 0.070 3.3 + PME solve Elec 1 1 1001 0.019 0.042 2.0 +----------------------------------------------------------------------------- + + Core t (s) Wall t (s) (%) + Time: 0.958 0.958 100.0 + (ns/day) (hour/ns) +Performance: 90.243 0.266 +Finished mdrun on rank 0 Tue Jun 7 16:54:18 2022 + diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/nve.mdp b/examples/larutan/UreaAirAmonia/SistemLarutan/nve.mdp new file mode 100644 index 0000000..5b9c8c7 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/SistemLarutan/nve.mdp @@ -0,0 +1,35 @@ + +define = -DFLEXIBLE +integrator = md ; leap-frog integrator +nsteps = 1000 ; 1 * 500000 = 50 ps +dt = 0.001 ; 0.5 fs +nstxout = 100 ; save coordinates every 1.0 ps +nstenergy = 100 ; save energies every 1.0 ps +nstlog = 100 ; update log file every 1.0 ps + +; Bond parameters +continuation = no ; first dynamics run +constraint_algorithm = lincs ; holonomic constraints +constraints = h-bonds ; bonds involving H are constrained +lincs_iter = 1 ; accuracy of LINCS +lincs_order = 4 ; also related to accuracy +; Nonbonded settings +cutoff-scheme = Verlet ; Buffered neighbor searching +ns_type = grid ; search neighboring grid cells +nstlist = 10 ; 20 fs, largely irrelevant with Verlet +rcoulomb = 0.9613990804113833 ; short-range electrostatic cutoff (in nm) +rvdw = 0.9613990804113833 ; short-range van der Waals cutoff (in nm) +DispCorr = EnerPres ; account for cut-off vdW scheme +; Electrostatics +coulombtype = PME ; Particle Mesh Ewald for long-range electrostatics +pme_order = 4 ; cubic interpolation +fourierspacing = 0.16 ; grid spacing for FFT +; Temperature coupling is off +tcoupl = no ; no temperature coupling in NVE +; Pressure coupling is off +pcoupl = no ; no pressure coupling in NVE +; Periodic boundary conditions +pbc = xyz ; 3-D PBC +; Velocity generation +gen_vel = no ; Velocity generation is off + diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/nve.tpr b/examples/larutan/UreaAirAmonia/SistemLarutan/nve.tpr new file mode 100644 index 0000000..26135fe Binary files /dev/null and b/examples/larutan/UreaAirAmonia/SistemLarutan/nve.tpr differ diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/nve.trr b/examples/larutan/UreaAirAmonia/SistemLarutan/nve.trr new file mode 100644 index 0000000..3ca5353 Binary files /dev/null and b/examples/larutan/UreaAirAmonia/SistemLarutan/nve.trr differ diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/nvep.cpt b/examples/larutan/UreaAirAmonia/SistemLarutan/nvep.cpt new file mode 100644 index 0000000..2836524 Binary files /dev/null and b/examples/larutan/UreaAirAmonia/SistemLarutan/nvep.cpt differ diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/nvep.edr b/examples/larutan/UreaAirAmonia/SistemLarutan/nvep.edr new file mode 100644 index 0000000..bcdecac Binary files /dev/null and b/examples/larutan/UreaAirAmonia/SistemLarutan/nvep.edr differ diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/nvep.gro b/examples/larutan/UreaAirAmonia/SistemLarutan/nvep.gro new file mode 100644 index 0000000..b484183 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/SistemLarutan/nvep.gro @@ -0,0 +1,435 @@ +system + 432 + 1SLV O 1 0.303 1.233 1.934 -0.1362 0.3295 -0.0072 + 1SLV H 2 0.206 1.230 1.939 -0.2061 -1.1571 1.8234 + 1SLV H1 3 0.339 1.252 2.025 2.1303 -1.7782 0.7066 + 2SLV O 4 0.514 2.027 0.416 0.3495 0.0158 0.1346 + 2SLV H 5 0.592 2.014 0.361 0.8116 1.4066 -0.2411 + 2SLV H1 6 0.446 1.961 0.391 1.7339 -1.4495 0.3758 + 3SLV O 7 1.721 1.480 0.699 0.1802 0.1178 0.1154 + 3SLV H 8 1.716 1.455 0.793 0.1529 -1.5244 1.4468 + 3SLV H1 9 1.670 1.419 0.643 0.6804 0.2476 0.9726 + 4SLV O 10 0.928 1.182 0.118 -0.5679 0.6434 0.0390 + 4SLV H 11 0.992 1.157 0.188 -2.1294 0.3901 0.2224 + 4SLV H1 12 0.867 1.106 0.119 -1.1902 2.1528 1.6148 + 5SLV O 13 1.119 0.290 0.192 1.1220 -0.1768 -0.1854 + 5SLV H 14 1.096 0.338 0.273 1.6066 -0.8302 0.2085 + 5SLV H1 15 1.104 0.360 0.125 -0.7166 -1.1485 -0.9118 + 6SLV O 16 1.959 0.358 0.406 -0.0172 0.3947 -0.4927 + 6SLV H 17 2.027 0.406 0.455 1.4895 -2.2181 -1.4333 + 6SLV H1 18 1.962 0.382 0.311 -0.4120 -0.3092 -0.2915 + 7SLV O 19 0.677 0.195 1.331 -0.2580 0.5397 -0.4285 + 7SLV H 20 0.704 0.103 1.348 -0.9380 0.5586 0.9263 + 7SLV H1 21 0.705 0.206 1.239 -0.5975 -1.0002 -0.6075 + 8SLV O 22 0.322 1.560 1.217 -0.5702 -0.1907 0.3804 + 8SLV H 23 0.383 1.520 1.282 0.9400 0.0374 -1.2899 + 8SLV H1 24 0.251 1.497 1.195 -0.2122 0.2229 0.4760 + 9SLV O 25 0.001 0.595 1.517 -0.3741 0.3577 -0.5299 + 9SLV H 26 -0.057 0.540 1.575 1.9698 -0.7081 0.3963 + 9SLV H1 27 0.021 0.540 1.439 -0.2232 0.4993 0.0512 + 10SLV O 28 1.665 0.885 0.983 0.2344 -0.0258 -0.2412 + 10SLV H 29 1.632 0.798 0.957 0.1105 -0.3115 -0.4089 + 10SLV H1 30 1.588 0.938 1.011 -0.0546 -1.2417 2.3146 + 11SLV O 31 1.610 1.666 0.395 0.1531 0.0189 -0.3998 + 11SLV H 32 1.661 1.706 0.469 -1.3654 1.6404 -0.6847 + 11SLV H1 33 1.654 1.585 0.371 1.7073 1.9512 -0.7199 + 12SLV O 34 1.665 1.259 2.124 -0.5618 -0.2242 0.0756 + 12SLV H 35 1.597 1.321 2.101 -1.1639 -2.7053 0.8712 + 12SLV H1 36 1.746 1.294 2.161 1.4927 1.6936 -0.3788 + 13SLV O 37 1.313 1.157 1.688 -0.1877 -0.1096 0.1439 + 13SLV H 38 1.400 1.178 1.652 -0.2631 1.4305 1.3385 + 13SLV H1 39 1.279 1.085 1.631 1.4884 -1.0159 0.6912 + 14SLV O 40 0.725 0.358 0.126 -0.0662 0.0983 0.1055 + 14SLV H 41 0.650 0.403 0.085 0.5812 0.4436 2.1384 + 14SLV H1 42 0.700 0.266 0.144 -0.3671 0.0419 -0.7232 + 15SLV O 43 1.608 1.359 0.426 0.2130 -0.3002 0.1335 + 15SLV H 44 1.648 1.418 0.361 -1.4172 0.4500 0.1668 + 15SLV H1 45 1.613 1.273 0.385 1.4679 0.8615 0.3696 + 16SLV O 46 1.424 1.206 0.944 -0.2314 -0.3576 0.2622 + 16SLV H 47 1.378 1.253 1.015 0.0394 0.4499 -0.4263 + 16SLV H1 48 1.435 1.114 0.969 1.9757 0.3538 1.8128 + 17SLV O 49 2.038 0.136 0.045 -0.4454 0.3050 0.6757 + 17SLV H 50 2.135 0.137 0.061 0.5717 -2.0471 2.8929 + 17SLV H1 51 2.019 0.161 -0.049 0.7505 2.5758 -0.1697 + 18SLV O 52 1.320 0.890 1.926 0.2613 -0.4055 -0.6932 + 18SLV H 53 1.355 0.980 1.942 0.9389 -0.1906 -2.1616 + 18SLV H1 54 1.391 0.843 1.880 0.2172 -0.7299 -0.9150 + 19SLV O 55 0.544 0.950 1.842 -0.1442 -0.4394 -0.3265 + 19SLV H 56 0.620 1.009 1.840 -1.9261 2.4564 -0.1540 + 19SLV H1 57 0.472 1.008 1.817 -2.1442 -3.1608 -1.4237 + 20SLV O 58 1.961 1.247 1.370 -0.2209 -0.2527 -0.4268 + 20SLV H 59 1.928 1.185 1.303 1.7788 -1.2102 -0.2941 + 20SLV H1 60 1.999 1.191 1.440 -0.6888 0.0011 0.9940 + 21SLV O 61 0.633 1.020 1.545 -0.2849 0.7969 0.5841 + 21SLV H 62 0.729 1.020 1.557 0.5843 -1.0471 0.4775 + 21SLV H1 63 0.601 1.070 1.623 0.2759 -0.5656 1.3708 + 22SLV O 64 1.436 1.838 1.966 -0.6509 0.6050 -0.2896 + 22SLV H 65 1.373 1.809 2.035 2.1928 0.4543 2.1924 + 22SLV H1 66 1.397 1.920 1.928 -1.5882 1.6925 2.2549 + 23SLV O 67 1.764 1.328 1.063 0.2834 0.1075 -0.4443 + 23SLV H 68 1.747 1.286 0.974 3.9336 -0.6684 0.2449 + 23SLV H1 69 1.859 1.310 1.081 0.5809 1.9298 -3.5389 + 24SLV O 70 0.487 1.326 0.432 -0.3087 0.4248 0.2513 + 24SLV H 71 0.402 1.346 0.473 0.1009 -0.4662 1.0506 + 24SLV H1 72 0.519 1.393 0.370 -1.6688 0.1690 -0.7246 + 25SLV O 73 1.451 0.699 0.143 0.2231 0.2647 0.8517 + 25SLV H 74 1.390 0.671 0.075 2.5584 -2.5842 -0.7759 + 25SLV H1 75 1.417 0.778 0.189 -0.9400 1.6435 -0.7777 + 26SLV O 76 1.017 0.900 1.681 0.4663 0.4612 -0.2150 + 26SLV H 77 1.108 0.876 1.660 0.7822 -1.1938 -2.7477 + 26SLV H1 78 0.954 0.848 1.632 -0.5042 -2.2371 1.7128 + 27SLV O 79 0.328 1.811 1.833 -0.0241 -0.1907 -0.3543 + 27SLV H 80 0.402 1.852 1.879 0.5991 -0.9195 -0.2487 + 27SLV H1 81 0.251 1.868 1.849 1.2899 1.2544 -0.9319 + 28SLV O 82 1.316 1.652 1.486 0.2841 -0.0535 -0.1568 + 28SLV H 83 1.387 1.672 1.552 0.4506 -3.1794 -0.1080 + 28SLV H1 84 1.351 1.674 1.398 -1.2142 0.2360 0.5130 + 29SLV O 85 1.968 1.971 2.090 -0.1435 -0.3350 -0.2742 + 29SLV H 86 2.043 1.923 2.050 -1.3629 -0.6146 -1.7112 + 29SLV H1 87 1.933 2.022 2.017 -0.2715 2.9758 2.0212 + 30SLV O 88 1.724 0.469 1.472 -0.6004 0.2830 1.1211 + 30SLV H 89 1.745 0.463 1.568 1.3468 2.5643 0.8509 + 30SLV H1 90 1.801 0.516 1.445 -0.3609 -0.5349 0.1144 + 31SLV O 91 1.218 1.508 0.881 0.1611 -0.2577 -0.3086 + 31SLV H 92 1.263 1.593 0.896 1.1908 -0.5439 -1.1344 + 31SLV H1 93 1.279 1.450 0.832 -0.4944 -1.0498 -0.5462 + 32SLV O 94 1.901 1.024 1.212 -0.3044 -0.6298 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0.6721 0.5025 + 109URA N 367 0.313 0.522 1.810 0.2619 0.1751 0.0353 + 109URA N1 368 0.354 0.598 1.586 -0.2752 -0.1808 -0.5818 + 109URA H 369 0.335 0.472 1.894 1.0022 -0.1376 0.3661 + 109URA H1 370 0.247 0.597 1.822 2.1123 0.2876 0.2260 + 109URA H2 371 0.407 0.588 1.497 -0.0687 0.4934 -2.6377 + 109URA H3 372 0.256 0.620 1.584 -0.0084 -1.8835 1.1865 + 110AMK N 373 0.871 1.771 1.008 -0.7058 -0.6747 0.7228 + 110AMK H 374 0.814 1.689 0.984 0.4947 -0.8355 2.3897 + 110AMK H1 375 0.967 1.744 0.997 -1.5764 0.9375 0.5116 + 110AMK H2 376 0.867 1.784 1.109 -0.3590 1.8143 -0.1917 + 111AMK N 377 1.521 2.053 1.582 0.9651 -0.2531 -0.4902 + 111AMK H 378 1.546 1.960 1.617 1.7485 0.7035 1.5361 + 111AMK H1 379 1.430 2.044 1.534 0.7492 -2.2777 0.4416 + 111AMK H2 380 1.590 2.072 1.510 0.7966 0.7118 -0.2789 + 112AMK N 381 0.188 0.945 0.123 -0.0229 -0.3099 0.3016 + 112AMK H 382 0.142 1.002 0.051 -0.0392 -1.6946 -0.5917 + 112AMK H1 383 0.285 0.934 0.093 0.5077 0.5070 1.4439 + 112AMK H2 384 0.144 0.853 0.116 1.9632 -0.3193 -0.1328 + 113AMK N 385 0.375 1.602 2.065 -0.5192 0.1196 -0.5704 + 113AMK H 386 0.276 1.621 2.051 -0.4635 -0.4530 0.4463 + 113AMK H1 387 0.414 1.673 2.122 0.0793 0.2798 -1.1339 + 113AMK H2 388 0.414 1.602 1.974 0.3854 1.0140 0.9738 + 114AMK N 389 1.259 1.566 0.548 0.2497 0.3214 0.2561 + 114AMK H 390 1.188 1.582 0.620 -0.5502 0.9592 -0.7040 + 114AMK H1 391 1.342 1.609 0.588 0.1410 -0.6902 -0.1992 + 114AMK H2 392 1.237 1.627 0.467 1.5861 1.4104 0.0499 + 115AMK N 393 0.220 0.507 0.105 0.5031 -0.4146 -0.0067 + 115AMK H 394 0.215 0.470 0.201 0.7487 -0.7668 -0.3543 + 115AMK H1 395 0.127 0.547 0.087 1.0104 -0.1100 0.5932 + 115AMK H2 396 0.220 0.423 0.048 0.3419 0.0519 -0.1418 + 116AMK N 397 1.863 0.798 1.800 -0.0133 -0.0838 0.2483 + 116AMK H 398 1.796 0.761 1.735 0.1987 -1.8218 1.2435 + 116AMK H1 399 1.940 0.834 1.744 2.2431 -2.4777 -0.4374 + 116AMK H2 400 1.894 0.719 1.853 -1.3787 0.2929 3.2817 + 117AMK N 401 0.775 0.609 1.542 0.1670 -0.1572 -0.4002 + 117AMK H 402 0.734 0.702 1.552 0.9858 0.0287 -0.0150 + 117AMK H1 403 0.710 0.547 1.490 -0.6386 -1.3876 1.8404 + 117AMK H2 404 0.799 0.579 1.636 2.5973 0.6869 -1.0089 + 118AMK N 405 1.904 1.579 1.798 -0.5151 0.3417 -0.0153 + 118AMK H 406 1.832 1.547 1.860 -0.3344 0.6650 1.0506 + 118AMK H1 407 1.860 1.588 1.708 -1.1813 1.1331 0.2869 + 118AMK H2 408 1.973 1.506 1.787 -0.0470 0.0686 -1.6542 + 119AMK N 409 0.123 0.416 1.206 0.2878 0.0191 -0.2153 + 119AMK H 410 0.073 0.447 1.122 -0.8047 -1.7414 -0.5965 + 119AMK H1 411 0.203 0.478 1.217 -0.9217 1.8717 0.1250 + 119AMK H2 412 0.158 0.322 1.186 2.2080 0.4650 -0.2827 + 120AMK N 413 1.369 2.039 0.702 0.1689 0.3090 0.4524 + 120AMK H 414 1.390 1.987 0.788 -1.5769 2.3238 0.8363 + 120AMK H1 415 1.369 2.134 0.739 -1.5646 -0.4441 1.9173 + 120AMK H2 416 1.273 2.020 0.684 0.4637 0.7976 -0.8525 + 121AMK N 417 1.451 1.986 0.345 0.1804 0.2373 0.0259 + 121AMK H 418 1.467 1.888 0.326 1.3818 1.0859 -0.7306 + 121AMK H1 419 1.429 1.996 0.443 2.5657 0.2450 0.4150 + 121AMK H2 420 1.366 2.015 0.296 0.9523 2.8282 0.8893 + 122AMK N 421 0.704 0.953 0.142 -0.0885 -0.0370 -0.0252 + 122AMK H 422 0.632 0.913 0.203 0.9456 0.5241 -0.5671 + 122AMK H1 423 0.692 1.056 0.149 2.1627 -0.4374 1.2234 + 122AMK H2 424 0.674 0.924 0.048 0.8023 1.1508 -0.2883 + 123AMK N 425 0.506 1.005 0.538 -0.0158 0.3809 0.3153 + 123AMK H 426 0.503 1.097 0.584 -1.3019 0.7411 0.9391 + 123AMK H1 427 0.593 0.962 0.570 -0.4841 0.0993 0.6740 + 123AMK H2 428 0.521 1.026 0.439 0.0624 0.1406 0.2618 + 124AMK N 429 1.689 0.488 0.426 -0.1391 -0.7963 -0.3145 + 124AMK H 430 1.628 0.523 0.353 -2.1554 -1.2138 0.7969 + 124AMK H1 431 1.625 0.456 0.495 0.2735 -0.6480 -0.0097 + 124AMK H2 432 1.738 0.569 0.467 -0.0935 -1.9506 1.6191 + 2.13534 2.13534 2.13534 diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/nvep.log b/examples/larutan/UreaAirAmonia/SistemLarutan/nvep.log new file mode 100644 index 0000000..7aecadb --- /dev/null +++ b/examples/larutan/UreaAirAmonia/SistemLarutan/nvep.log @@ -0,0 +1,726 @@ + :-) GROMACS - gmx mdrun, 2020.6-Debian-2020.6-2 (-: + + GROMACS is written by: + Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen + Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra Alan Gray + Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis + Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson + Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall + Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov + Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2020.6-Debian-2020.6-2 +Executable: /usr/bin/gmx +Data prefix: /usr +Working dir: /home/student/adit/CMMDE_launching/larutan/SistemLarutan +Process ID: 2570744 +Command line: + gmx -quiet mdrun -deffnm nvep -ntmpi 1 -v true + +GROMACS version: 2020.6-Debian-2020.6-2 +Precision: single +Memory model: 64 bit +MPI library: thread_mpi +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: SSE4.1 +FFT library: fftw-3.3.8-sse2-avx +RDTSCP usage: disabled +TNG support: enabled +Hwloc support: hwloc-2.4.1 +Tracing support: disabled +C compiler: /usr/bin/cc GNU 10.2.1 +C compiler flags: -msse4.1 -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /usr/bin/c++ GNU 10.2.1 +C++ compiler flags: -msse4.1 -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 1 cores, 2 logical cores +Hardware detected: + CPU info: + Vendor: Intel + Brand: Intel(R) Xeon(R) CPU @ 2.20GHz + Family: 6 Model: 79 Stepping: 0 + Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 x2apic + Hardware topology: Full, with devices + Sockets, cores, and logical processors: + Socket 0: [ 0 1] + Numa nodes: + Node 0 (8343068672 bytes mem): 0 1 + Latency: + 0 + 0 1.00 + Caches: + L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways + L2: 262144 bytes, linesize 64 bytes, assoc. 8, shared 2 ways + L3: 57671680 bytes, linesize 64 bytes, assoc. 20, shared 2 ways + PCI devices: + 0000:00:04.0 Id: 1af4:1000 Class: 0x0200 Numa: 0 + +Highest SIMD level requested by all nodes in run: AVX2_256 +SIMD instructions selected at compile time: SSE4.1 +This program was compiled for different hardware than you are running on, +which could influence performance. +The current CPU can measure timings more accurately than the code in +gmx mdrun was configured to use. This might affect your simulation +speed as accurate timings are needed for load-balancing. +Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = md + tinit = 0 + dt = 0.0005 + nsteps = 10000 + init-step = 0 + simulation-part = 1 + comm-mode = Linear + nstcomm = 100 + bd-fric = 0 + ld-seed = -140560403 + emtol = 10 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 500 + nstvout = 500 + nstfout = 0 + nstlog = 500 + nstcalcenergy = 100 + nstenergy = 500 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 10 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = 0.005 + rlist = 0.961399 + coulombtype = PME + coulomb-modifier = Potential-shift + rcoulomb-switch = 0 + rcoulomb = 0.961399 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Potential-shift + rvdw-switch = 0 + rvdw = 0.961399 + DispCorr = EnerPres + table-extension = 1 + fourierspacing = 0.16 + fourier-nx = 14 + fourier-ny = 14 + fourier-nz = 14 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 0.001 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = No + nsttcouple = -1 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = No + pcoupltype = Isotropic + nstpcouple = -1 + tau-p = 1 + compressibility (3x3): + compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p (3x3): + ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + refcoord-scaling = No + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false + QMconstraints = 0 + QMMMscheme = 0 + MMChargeScaleFactor = 1 +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = true + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: + x: + E0 = 0 + omega = 0 + t0 = 0 + sigma = 0 + y: + E0 = 0 + omega = 0 + t0 = 0 + sigma = 0 + z: + E0 = 0 + omega = 0 + t0 = 0 + sigma = 0 + density-guided-simulation: + active = false + group = protein + similarity-measure = inner-product + atom-spreading-weight = unity + force-constant = 1e+09 + gaussian-transform-spreading-width = 0.2 + gaussian-transform-spreading-range-in-multiples-of-width = 4 + reference-density-filename = reference.mrc + nst = 1 + normalize-densities = true + adaptive-force-scaling = false + adaptive-force-scaling-time-constant = 4 +grpopts: + nrdf: 1293 + ref-t: 0 + tau-t: 0 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Can not increase nstlist because an NVE ensemble is used +Using 1 MPI thread + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread + +System total charge: -0.000 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.307804 nm for Ewald +Potential shift: LJ r^-12: -1.604e+00 r^-6: -1.266e+00, Ewald -1.040e-05 +Initialized non-bonded Ewald tables, spacing: 9.15e-04 size: 1052 + +Generated table with 980 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 980 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 980 data points for 1-4 LJ12. +Tabscale = 500 points/nm + +Using SIMD 4x4 nonbonded short-range kernels + +Using a 4x4 pair-list setup: + updated every 10 steps, buffer 0.000 nm, rlist 0.961 nm + +Using Lorentz-Berthelot Lennard-Jones combination rule + +Long Range LJ corr.: 3.6868e-04 + +There are: 432 Atoms +Center of mass motion removal mode is Linear +We have the following groups for center of mass motion removal: + 0: rest + +Started mdrun on rank 0 Tue Jun 7 16:54:20 2022 + + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 2.68571e+01 2.06130e+02 3.50263e+01 4.98516e+01 -4.70008e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.50551e+03 -3.10729e+02 -3.31483e+01 3.11356e+02 6.78661e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.15700e+03 1.17316e+03 -9.83849e+02 2.18249e+02 -5.67052e+01 + Pressure (bar) + 7.97352e+02 + + Step Time + 500 0.25000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 5.71829e+01 1.80092e+02 3.09587e+01 5.62519e+01 -4.70784e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.50986e+03 -2.95917e+02 -3.31483e+01 2.92289e+02 7.71216e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.14974e+03 1.16607e+03 -9.83664e+02 2.16932e+02 -5.67052e+01 + Pressure (bar) + 2.98072e+02 + + Step Time + 1000 0.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.69650e+01 2.01878e+02 3.47275e+01 5.17517e+01 -4.74050e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.51733e+03 -3.14749e+02 -3.31483e+01 2.74665e+02 7.15622e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.16842e+03 1.18507e+03 -9.83349e+02 2.20466e+02 -5.67052e+01 + Pressure (bar) + 4.11046e+01 + + Step Time + 1500 0.75000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 5.89589e+01 2.01801e+02 2.84650e+01 4.74906e+01 -4.65939e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.50063e+03 -3.40624e+02 -3.31483e+01 2.76941e+02 8.30847e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.18232e+03 1.19856e+03 -9.83759e+02 2.22976e+02 -5.67052e+01 + Pressure (bar) + 5.79724e+02 + + Step Time + 2000 1.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.35276e+01 1.92469e+02 3.61053e+01 5.95481e+01 -4.75944e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.53029e+03 -3.26461e+02 -3.31483e+01 2.72068e+02 7.07096e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.18023e+03 1.19672e+03 -9.83508e+02 2.22634e+02 -5.67052e+01 + Pressure (bar) + 4.29622e+02 + + Step Time + 2500 1.25000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.04942e+01 1.88806e+02 4.12116e+01 6.39807e+01 -4.84451e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.53973e+03 -2.89260e+02 -3.31483e+01 2.52880e+02 6.06684e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.18894e+03 1.20491e+03 -9.84036e+02 2.24156e+02 -5.67052e+01 + Pressure (bar) + 7.94977e+02 + + Step Time + 3000 1.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.47645e+01 1.71579e+02 2.34261e+01 5.25431e+01 -4.67042e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.50095e+03 -3.07265e+02 -3.31483e+01 2.95478e+02 7.64883e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.16176e+03 1.17794e+03 -9.83812e+02 2.19140e+02 -5.67052e+01 + Pressure (bar) + 5.99587e+02 + + Step Time + 3500 1.75000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 9.43893e+01 1.61463e+02 2.44596e+01 6.38215e+01 -4.68754e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.50223e+03 -2.84392e+02 -3.31483e+01 2.26656e+02 6.90088e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.18466e+03 1.20142e+03 -9.83235e+02 2.23508e+02 -5.67052e+01 + Pressure (bar) + 3.79233e+02 + + Step Time + 4000 2.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 9.04692e+01 1.52852e+02 2.61851e+01 4.55728e+01 -4.76396e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.52034e+03 -3.01335e+02 -3.31483e+01 2.98707e+02 7.06226e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.17518e+03 1.19173e+03 -9.83449e+02 2.21705e+02 -5.67052e+01 + Pressure (bar) + 9.28437e+02 + + Step Time + 4500 2.25000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.07335e+01 1.79767e+02 4.54518e+01 5.96417e+01 -4.80120e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.52796e+03 -3.17002e+02 -3.31483e+01 3.03310e+02 7.60940e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.13792e+03 1.15426e+03 -9.83658e+02 2.14734e+02 -5.67052e+01 + Pressure (bar) + -3.71822e+02 + + Step Time + 5000 2.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.83895e+01 1.35048e+02 4.58026e+01 7.27292e+01 -4.87079e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.52845e+03 -3.30437e+02 -3.31483e+01 2.83694e+02 7.64058e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.19483e+03 1.21136e+03 -9.83477e+02 2.25356e+02 -5.67052e+01 + Pressure (bar) + -4.40553e+02 + + Step Time + 5500 2.75000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.33474e+01 1.60111e+02 2.49346e+01 4.50281e+01 -4.84969e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.52294e+03 -3.44011e+02 -3.31483e+01 2.92817e+02 7.44514e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.22426e+03 1.24060e+03 -9.83656e+02 2.30797e+02 -5.67052e+01 + Pressure (bar) + 1.18631e+03 + + Step Time + 6000 3.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 6.61491e+01 1.99206e+02 2.83812e+01 4.32869e+01 -4.63137e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.50879e+03 -3.48650e+02 -3.31483e+01 3.06267e+02 7.48799e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.17705e+03 1.19348e+03 -9.83563e+02 2.22031e+02 -5.67052e+01 + Pressure (bar) + -3.32347e+02 + + Step Time + 6500 3.25000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.83938e+01 1.59127e+02 4.40262e+01 6.20234e+01 -4.86572e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.52597e+03 -3.25515e+02 -3.31483e+01 2.94908e+02 7.41591e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.16686e+03 1.18353e+03 -9.83332e+02 2.20180e+02 -5.67052e+01 + Pressure (bar) + 4.52560e+02 + + Step Time + 7000 3.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.94784e+01 1.77594e+02 2.43321e+01 3.49407e+01 -4.80416e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.52508e+03 -3.12532e+02 -3.31483e+01 2.73032e+02 6.57994e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.21039e+03 1.22704e+03 -9.83349e+02 2.28273e+02 -5.67052e+01 + Pressure (bar) + 8.73185e+02 + + Step Time + 7500 3.75000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 9.28125e+01 1.62232e+02 3.35552e+01 5.94787e+01 -4.71466e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.51767e+03 -2.95079e+02 -3.31483e+01 2.72958e+02 7.00983e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.15948e+03 1.17609e+03 -9.83393e+02 2.18795e+02 -5.67052e+01 + Pressure (bar) + -5.48705e+02 + + Step Time + 8000 4.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 9.96638e+01 1.62056e+02 2.80954e+01 5.80195e+01 -4.63848e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.49588e+03 -3.25313e+02 -3.31483e+01 2.86824e+02 7.14535e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.15287e+03 1.16952e+03 -9.83342e+02 2.17574e+02 -5.67052e+01 + Pressure (bar) + 2.97416e+02 + + Step Time + 8500 4.25000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 9.72742e+01 1.36549e+02 4.99397e+01 7.40676e+01 -4.85137e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.54643e+03 -2.83260e+02 -3.31483e+01 3.23393e+02 6.66151e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.11986e+03 1.13679e+03 -9.83069e+02 2.11484e+02 -5.67052e+01 + Pressure (bar) + 9.45151e+02 + + Step Time + 9000 4.50000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.24089e+01 1.79101e+02 3.29559e+01 4.82325e+01 -4.74104e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.51091e+03 -2.87232e+02 -3.31483e+01 2.83039e+02 6.98197e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.14047e+03 1.15701e+03 -9.83462e+02 2.15245e+02 -5.67052e+01 + Pressure (bar) + 5.52506e+02 + + Step Time + 9500 4.75000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.46766e+01 1.58841e+02 4.20994e+01 6.14774e+01 -4.84161e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.52382e+03 -2.96920e+02 -3.31483e+01 2.45470e+02 6.73681e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.19880e+03 1.21528e+03 -9.83517e+02 2.26086e+02 -5.67052e+01 + Pressure (bar) + -5.11383e+02 + + Step Time + 10000 5.00000 + +Writing checkpoint, step 10000 at Tue Jun 7 16:54:27 2022 + + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.67398e+01 1.65914e+02 5.29682e+01 6.75271e+01 -4.83456e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.53760e+03 -3.09650e+02 -3.31483e+01 3.06939e+02 6.95346e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.13561e+03 1.15236e+03 -9.83256e+02 2.14380e+02 -5.67052e+01 + Pressure (bar) + 4.15713e+02 + + + <====== ############### ==> + <==== A V E R A G E S ====> + <== ############### ======> + + Statistics over 10001 steps using 101 frames + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 8.47749e+01 1.65731e+02 3.59536e+01 5.62230e+01 -4.76393e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.51942e+03 -3.09137e+02 -3.31483e+01 2.87991e+02 7.15408e+01 + Potential Kinetic En. Total Energy Temperature Pres. DC (bar) + -2.16426e+03 1.18071e+03 -9.83545e+02 2.19655e+02 -5.67052e+01 + Pressure (bar) + 3.09581e+02 + + Total Virial (kJ/mol) + 2.92701e+02 2.08917e+01 -3.05352e+00 + 2.08916e+01 3.00999e+02 4.96721e-02 + -3.05346e+00 4.97567e-02 3.14731e+02 + + Pressure (bar) + 3.54393e+02 -9.94881e+01 1.26737e+01 + -9.94881e+01 3.11738e+02 -1.17409e+01 + 1.26735e+01 -1.17412e+01 2.62611e+02 + + + M E G A - F L O P S A C C O U N T I N G + + NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels + RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table + W3=SPC/TIP3p W4=TIP4p (single or pairs) + V&F=Potential and force V=Potential only F=Force only + + Computing: M-Number M-Flops % Flops +----------------------------------------------------------------------------- + Pair Search distance check 69.718542 627.467 1.5 + NxN QSTab Elec. + LJ [F] 519.912272 21316.403 52.3 + NxN QSTab Elec. + LJ [V&F] 5.310760 313.335 0.8 + NxN QSTab Elec. [F] 283.296912 9632.095 23.7 + NxN QSTab Elec. [V&F] 2.910824 119.344 0.3 + 1,4 nonbonded interactions 0.720072 64.806 0.2 + Calc Weights 12.961296 466.607 1.1 + Spread Q Bspline 276.507648 553.015 1.4 + Gather F Bspline 276.507648 1659.046 4.1 + 3D-FFT 626.902684 5015.221 12.3 + Solve PME 1.960196 125.453 0.3 + Shift-X 0.432432 2.595 0.0 + Bonds 3.080308 181.738 0.4 + Angles 2.260226 379.718 0.9 + Propers 0.270027 61.836 0.2 + RB-Dihedrals 0.720072 177.858 0.4 + Virial 0.048177 0.867 0.0 + Stop-CM 0.043632 0.436 0.0 + Calc-Ekin 0.864864 23.351 0.1 +----------------------------------------------------------------------------- + Total 40721.192 100.0 +----------------------------------------------------------------------------- + + + R E A L C Y C L E A N D T I M E A C C O U N T I N G + +On 1 MPI rank + + Computing: Num Num Call Wall time Giga-Cycles + Ranks Threads Count (s) total sum % +----------------------------------------------------------------------------- + Neighbor search 1 1 1001 0.836 1.840 11.0 + Force 1 1 10001 4.878 10.732 64.4 + PME mesh 1 1 10001 1.647 3.623 21.7 + NB X/F buffer ops. 1 1 19001 0.061 0.133 0.8 + Write traj. 1 1 21 0.022 0.048 0.3 + Update 1 1 10001 0.045 0.099 0.6 + Rest 0.089 0.195 1.2 +----------------------------------------------------------------------------- + Total 7.577 16.670 100.0 +----------------------------------------------------------------------------- + Breakdown of PME mesh computation +----------------------------------------------------------------------------- + PME spread 1 1 10001 0.469 1.031 6.2 + PME gather 1 1 10001 0.676 1.486 8.9 + PME 3D-FFT 1 1 20002 0.296 0.651 3.9 + PME solve Elec 1 1 10001 0.194 0.428 2.6 +----------------------------------------------------------------------------- + +NOTE: 11 % of the run time was spent in pair search, + you might want to increase nstlist (this has no effect on accuracy) + + Core t (s) Wall t (s) (%) + Time: 7.577 7.577 100.0 + (ns/day) (hour/ns) +Performance: 57.020 0.421 +Finished mdrun on rank 0 Tue Jun 7 16:54:27 2022 + diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/nvep.mdp b/examples/larutan/UreaAirAmonia/SistemLarutan/nvep.mdp new file mode 100644 index 0000000..bacce3f --- /dev/null +++ b/examples/larutan/UreaAirAmonia/SistemLarutan/nvep.mdp @@ -0,0 +1,37 @@ + +title = NVE Production +; Run parameters +integrator = md ; leap-frog integrator +nsteps = 10000 ; +dt = 0.0005 ; in ps +; Output control +nstxout = 500 ; save coordinates every 1.0 ps +nstvout = 500 ; save velocities every 1.0 ps +nstenergy = 500 ; save energies every 1.0 ps +nstlog = 500 ; update log file every 1.0 ps +; Bond parameters +continuation = yes ; if no => first dynamics run +; Neighborsearching +cutoff-scheme = Verlet +ns_type = grid ; search neighboring grid cells +nstlist = 10 ; 20 fs, largely irrelevant with Verlet scheme +rcoulomb = 0.9613990804113833 ; short-range electrostatic cutoff (in nm) +rvdw = 0.9613990804113833 ; short-range van der Waals cutoff (in nm) +; Electrostatics +coulombtype = PME ; Particle Mesh Ewald for long-range electrostatics +pme_order = 4 ; cubic interpolation +fourierspacing = 0.16 ; grid spacing for FFT +; Temperature coupling is off +tcoupl = no ; modified Berendsen thermostat + +; Pressure coupling is off in NVE simulation +pcoupl = no ; Pressure coupling on in NPT + + +; Periodic boundary conditions +pbc = xyz ; 3-D PBC +; Dispersion correction +DispCorr = EnerPres ; account for cut-off vdW scheme +; Velocity generation +gen_vel = no ; Velocity generation is off + diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/nvep.tpr b/examples/larutan/UreaAirAmonia/SistemLarutan/nvep.tpr new file mode 100644 index 0000000..54f9a94 Binary files /dev/null and b/examples/larutan/UreaAirAmonia/SistemLarutan/nvep.tpr differ diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/nvep.trr b/examples/larutan/UreaAirAmonia/SistemLarutan/nvep.trr new file mode 100644 index 0000000..c5e6b57 Binary files /dev/null and b/examples/larutan/UreaAirAmonia/SistemLarutan/nvep.trr differ diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/nvt.cpt b/examples/larutan/UreaAirAmonia/SistemLarutan/nvt.cpt new file mode 100644 index 0000000..993569d Binary files /dev/null and b/examples/larutan/UreaAirAmonia/SistemLarutan/nvt.cpt differ diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/nvt.edr b/examples/larutan/UreaAirAmonia/SistemLarutan/nvt.edr new file mode 100644 index 0000000..1ba90ba Binary files /dev/null and b/examples/larutan/UreaAirAmonia/SistemLarutan/nvt.edr differ diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/nvt.gro b/examples/larutan/UreaAirAmonia/SistemLarutan/nvt.gro new file mode 100644 index 0000000..f08ca41 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/SistemLarutan/nvt.gro @@ -0,0 +1,435 @@ +system + 432 + 1SLV O 1 0.452 2.038 2.017 0.0778 -0.6701 -0.3123 + 1SLV H 2 0.374 2.090 1.995 0.0577 -1.1220 -1.3312 + 1SLV H1 3 0.523 2.078 1.964 -0.1424 -2.5842 -2.1163 + 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Berendsen + Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra Alan Gray + Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis + Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson + Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall + Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov + Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2020.6-Debian-2020.6-2 +Executable: /usr/bin/gmx +Data prefix: /usr +Working dir: /home/student/adit/CMMDE_launching/larutan/SistemLarutan +Process ID: 2570737 +Command line: + gmx -quiet mdrun -deffnm nvt -ntmpi 1 -v true + +GROMACS version: 2020.6-Debian-2020.6-2 +Precision: single +Memory model: 64 bit +MPI library: thread_mpi +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: SSE4.1 +FFT library: fftw-3.3.8-sse2-avx +RDTSCP usage: disabled +TNG support: enabled +Hwloc support: hwloc-2.4.1 +Tracing support: disabled +C compiler: /usr/bin/cc GNU 10.2.1 +C compiler flags: -msse4.1 -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /usr/bin/c++ GNU 10.2.1 +C++ compiler flags: -msse4.1 -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 1 cores, 2 logical cores +Hardware detected: + CPU info: + Vendor: Intel + Brand: Intel(R) Xeon(R) CPU @ 2.20GHz + Family: 6 Model: 79 Stepping: 0 + Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 x2apic + Hardware topology: Full, with devices + Sockets, cores, and logical processors: + Socket 0: [ 0 1] + Numa nodes: + Node 0 (8343068672 bytes mem): 0 1 + Latency: + 0 + 0 1.00 + Caches: + L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways + L2: 262144 bytes, linesize 64 bytes, assoc. 8, shared 2 ways + L3: 57671680 bytes, linesize 64 bytes, assoc. 20, shared 2 ways + PCI devices: + 0000:00:04.0 Id: 1af4:1000 Class: 0x0200 Numa: 0 + +Highest SIMD level requested by all nodes in run: AVX2_256 +SIMD instructions selected at compile time: SSE4.1 +This program was compiled for different hardware than you are running on, +which could influence performance. +The current CPU can measure timings more accurately than the code in +gmx mdrun was configured to use. This might affect your simulation +speed as accurate timings are needed for load-balancing. +Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = md + tinit = 0 + dt = 0.001 + nsteps = 1000 + init-step = 0 + simulation-part = 1 + comm-mode = Linear + nstcomm = 100 + bd-fric = 0 + ld-seed = 2101298815 + emtol = 10 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 100 + nstvout = 0 + nstfout = 0 + nstlog = 1000 + nstcalcenergy = 100 + nstenergy = 1000 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 10 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = 0.005 + rlist = 0.961399 + coulombtype = PME + coulomb-modifier = Potential-shift + rcoulomb-switch = 0 + rcoulomb = 0.961399 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Potential-shift + rvdw-switch = 0 + rvdw = 0.961399 + DispCorr = EnerPres + table-extension = 1 + fourierspacing = 0.16 + fourier-nx = 14 + fourier-ny = 14 + fourier-nz = 14 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 0.001 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = V-rescale + nsttcouple = 10 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = No + pcoupltype = Isotropic + nstpcouple = -1 + tau-p = 1 + compressibility (3x3): + compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p (3x3): + ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + refcoord-scaling = No + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false + QMconstraints = 0 + QMMMscheme = 0 + MMChargeScaleFactor = 1 +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = false + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: + x: + E0 = 0 + omega = 0 + t0 = 0 + sigma = 0 + y: + E0 = 0 + omega = 0 + t0 = 0 + sigma = 0 + z: + E0 = 0 + omega = 0 + t0 = 0 + sigma = 0 + density-guided-simulation: + active = false + group = protein + similarity-measure = inner-product + atom-spreading-weight = unity + force-constant = 1e+09 + gaussian-transform-spreading-width = 0.2 + gaussian-transform-spreading-range-in-multiples-of-width = 4 + reference-density-filename = reference.mrc + nst = 1 + normalize-densities = true + adaptive-force-scaling = false + adaptive-force-scaling-time-constant = 4 +grpopts: + nrdf: 1012 + ref-t: 298.15 + tau-t: 0.1 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Changing nstlist from 10 to 100, rlist from 0.961399 to 0.961399 + +Using 1 MPI thread + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread + +System total charge: -0.000 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.307804 nm for Ewald +Potential shift: LJ r^-12: -1.604e+00 r^-6: -1.266e+00, Ewald -1.040e-05 +Initialized non-bonded Ewald tables, spacing: 9.15e-04 size: 1052 + +Generated table with 980 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 980 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 980 data points for 1-4 LJ12. +Tabscale = 500 points/nm + +Using SIMD 4x4 nonbonded short-range kernels + +Using a 4x4 pair-list setup: + updated every 100 steps, buffer 0.000 nm, rlist 0.961 nm +At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: + updated every 100 steps, buffer 0.119 nm, rlist 1.080 nm + +Using Lorentz-Berthelot Lennard-Jones combination rule + +Long Range LJ corr.: 3.6868e-04 + +Removing pbc first time + +Initializing LINear Constraint Solver + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije +LINCS: A Linear Constraint Solver for molecular simulations +J. Comp. Chem. 18 (1997) pp. 1463-1472 +-------- -------- --- Thank You --- -------- -------- + +The number of constraints is 281 + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +G. Bussi, D. Donadio and M. Parrinello +Canonical sampling through velocity rescaling +J. Chem. Phys. 126 (2007) pp. 014101 +-------- -------- --- Thank You --- -------- -------- + +There are: 432 Atoms + +Constraining the starting coordinates (step 0) + +Constraining the coordinates at t0-dt (step 0) +Center of mass motion removal mode is Linear +We have the following groups for center of mass motion removal: + 0: rest +RMS relative constraint deviation after constraining: 6.46e-07 +Initial temperature: 303.569 K + +Started mdrun on rank 0 Tue Jun 7 16:54:18 2022 + + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 7.53202e+00 3.22554e+01 2.42243e+01 2.97818e+01 -4.76251e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.50927e+03 -4.22464e+02 -3.37410e+01 -1.66597e+01 3.19699e+01 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.86113e+03 1.27811e+03 -1.58303e+03 -1.58303e+03 3.03797e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -5.87450e+01 -3.42106e+01 6.57980e-07 + + Step Time + 1000 1.00000 + +Writing checkpoint, step 1000 at Tue Jun 7 16:54:18 2022 + + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 3.51747e+01 1.84321e+02 3.77233e+01 7.31505e+01 -4.79605e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.52513e+03 -3.16425e+02 -3.37410e+01 2.95999e+02 7.23590e+01 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.18136e+03 1.20932e+03 -9.72044e+02 -1.57863e+03 2.87446e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -5.87450e+01 5.07352e+02 7.49168e-07 + + + <====== ############### ==> + <==== A V E R A G E S ====> + <== ############### ======> + + Statistics over 1001 steps using 11 frames + + Energies (kJ/mol) + Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 + 2.26678e+01 1.50638e+02 3.84769e+01 5.46640e+01 -4.77874e+00 + Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. + -2.52157e+03 -3.37459e+02 -3.37410e+01 2.26510e+02 6.15578e+01 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.34303e+03 1.25062e+03 -1.09241e+03 -1.57934e+03 2.97264e+02 + Pres. DC (bar) Pressure (bar) Constr. rmsd + -5.87450e+01 4.33180e+02 0.00000e+00 + + Total Virial (kJ/mol) + 2.27897e+02 -2.39683e+01 -4.34334e+01 + -2.39683e+01 3.04155e+02 3.35767e+01 + -4.34333e+01 3.35766e+01 3.44256e+02 + + Pressure (bar) + 6.59207e+02 1.12818e+02 1.55373e+02 + 1.12819e+02 3.63445e+02 -1.56211e+02 + 1.55372e+02 -1.56210e+02 2.76890e+02 + + + M E G A - F L O P S A C C O U N T I N G + + NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels + RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table + W3=SPC/TIP3p W4=TIP4p (single or pairs) + V&F=Potential and force V=Potential only F=Force only + + Computing: M-Number M-Flops % Flops +----------------------------------------------------------------------------- + Pair Search distance check 0.748886 6.740 0.2 + NxN QSTab Elec. + LJ [F] 52.605432 2156.823 53.2 + NxN QSTab Elec. + LJ [V&F] 0.585672 34.555 0.9 + NxN QSTab Elec. [F] 28.093032 955.163 23.6 + NxN QSTab Elec. [V&F] 0.312632 12.818 0.3 + 1,4 nonbonded interactions 0.072072 6.486 0.2 + Calc Weights 1.297296 46.703 1.2 + Spread Q Bspline 27.675648 55.351 1.4 + Gather F Bspline 27.675648 166.054 4.1 + 3D-FFT 62.746684 501.973 12.4 + Solve PME 0.196196 12.557 0.3 + Shift-X 0.004752 0.029 0.0 + Bonds 0.027027 1.595 0.0 + Angles 0.226226 38.006 0.9 + Propers 0.027027 6.189 0.2 + RB-Dihedrals 0.072072 17.802 0.4 + Virial 0.005247 0.094 0.0 + Stop-CM 0.005184 0.052 0.0 + Calc-Ekin 0.087264 2.356 0.1 + Lincs 0.281843 16.911 0.4 + Lincs-Mat 1.961868 7.847 0.2 + Constraint-V 0.563124 4.505 0.1 + Constraint-Vir 0.003091 0.074 0.0 +----------------------------------------------------------------------------- + Total 4050.682 100.0 +----------------------------------------------------------------------------- + + + R E A L C Y C L E A N D T I M E A C C O U N T I N G + +On 1 MPI rank + + Computing: Num Num Call Wall time Giga-Cycles + Ranks Threads Count (s) total sum % +----------------------------------------------------------------------------- + Neighbor search 1 1 11 0.009 0.019 1.4 + Force 1 1 1001 0.400 0.881 65.8 + PME mesh 1 1 1001 0.136 0.299 22.4 + NB X/F buffer ops. 1 1 1991 0.005 0.011 0.8 + Write traj. 1 1 11 0.025 0.056 4.2 + Update 1 1 1001 0.004 0.009 0.7 + Constraints 1 1 1003 0.023 0.050 3.7 + Rest 0.006 0.013 1.0 +----------------------------------------------------------------------------- + Total 0.609 1.339 100.0 +----------------------------------------------------------------------------- + Breakdown of PME mesh computation +----------------------------------------------------------------------------- + PME spread 1 1 1001 0.040 0.088 6.6 + PME gather 1 1 1001 0.055 0.122 9.1 + PME 3D-FFT 1 1 2002 0.024 0.053 3.9 + PME solve Elec 1 1 1001 0.016 0.035 2.6 +----------------------------------------------------------------------------- + + Core t (s) Wall t (s) (%) + Time: 0.608 0.609 100.0 + (ns/day) (hour/ns) +Performance: 142.115 0.169 +Finished mdrun on rank 0 Tue Jun 7 16:54:18 2022 + diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/nvt.mdp b/examples/larutan/UreaAirAmonia/SistemLarutan/nvt.mdp new file mode 100644 index 0000000..341787f --- /dev/null +++ b/examples/larutan/UreaAirAmonia/SistemLarutan/nvt.mdp @@ -0,0 +1,40 @@ + +define = -DFLEXIBLE +integrator = md ; leap-frog integrator +nsteps = 1000 ; 1 * 500000 = 50 ps +dt = 0.001 ; 1 fs +nstxout = 100 ; save coordinates every 1.0 ps +;nstenergy = 100 ; save energies every 1.0 ps +;nstlog = 100 ; update log file every 1.0 ps + +; Bond parameters +continuation = no ; first dynamics run +constraint_algorithm = lincs ; holonomic constraints +constraints = h-bonds ; bonds involving H are constrained +lincs_iter = 1 ; accuracy of LINCS +lincs_order = 4 ; also related to accuracy +; Nonbonded settings +cutoff-scheme = Verlet ; Buffered neighbor searching +ns_type = grid ; search neighboring grid cells +nstlist = 10 ; 20 fs, largely irrelevant with Verlet +rcoulomb = 0.9613990804113833 ; short-range electrostatic cutoff (in nm) +rvdw = 0.9613990804113833 ; short-range van der Waals cutoff (in nm) +DispCorr = EnerPres ; account for cut-off vdW scheme +; Electrostatics +coulombtype = PME ; Particle Mesh Ewald for long-range electrostatics +pme_order = 4 ; cubic interpolation +fourierspacing = 0.16 ; grid spacing for FFT +; Temperature coupling is on +tcoupl = V-rescale ; modified Berendsen thermostat +tc-grps = System ; two coupling groups - more accurate +tau_t = 0.1 ; time constant, in ps +ref_t = 298.15 ; reference temperature, one for each group, in K +; Pressure coupling is off +pcoupl = no ; no pressure coupling in NVT +; Periodic boundary conditions +pbc = xyz ; 3-D PBC +; Velocity generation +gen_vel = yes ; assign velocities from Maxwell distribution +gen_temp = 298.15 ; temperature for Maxwell distribution +gen_seed = -1 ; generate a random seed + diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/nvt.tpr b/examples/larutan/UreaAirAmonia/SistemLarutan/nvt.tpr new file mode 100644 index 0000000..bb25d24 Binary files /dev/null and b/examples/larutan/UreaAirAmonia/SistemLarutan/nvt.tpr differ diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/nvt.trr b/examples/larutan/UreaAirAmonia/SistemLarutan/nvt.trr new file mode 100644 index 0000000..5ea6107 Binary files /dev/null and b/examples/larutan/UreaAirAmonia/SistemLarutan/nvt.trr differ diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/packmol.inp b/examples/larutan/UreaAirAmonia/SistemLarutan/packmol.inp new file mode 100644 index 0000000..1342d97 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/SistemLarutan/packmol.inp @@ -0,0 +1,19 @@ +tolerance 2.5 +filetype pdb +output system_init.pdb + +structure ../air/air_gaff.pdb + number 100 + inside cube -10.613990804113833 -10.613990804113833 -10.613990804113833 21.227981608227665 + resnumbers 3 + end structure +structure ../urea/URA_gaff.pdb + number 9 + inside cube 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SLV 40 -4.276 4.988 6.903 1.00 0.00 +TER +ATOM 121 O SLV 41 -5.279 8.042 -0.090 1.00 0.00 +ATOM 122 H SLV 41 -6.009 8.653 -0.207 1.00 0.00 +ATOM 123 H1 SLV 41 -5.654 7.199 0.175 1.00 0.00 +TER +ATOM 124 O SLV 42 -5.099 8.739 -4.113 1.00 0.00 +ATOM 125 H SLV 42 -5.579 9.445 -3.677 1.00 0.00 +ATOM 126 H1 SLV 42 -4.472 9.148 -4.712 1.00 0.00 +TER +ATOM 127 O SLV 43 0.699 -9.700 2.737 1.00 0.00 +ATOM 128 H SLV 43 0.494 -10.490 2.233 1.00 0.00 +ATOM 129 H1 SLV 43 1.056 -9.985 3.580 1.00 0.00 +TER +ATOM 130 O SLV 44 -3.649 -4.770 10.622 1.00 0.00 +ATOM 131 H SLV 44 -4.224 -5.146 9.953 1.00 0.00 +ATOM 132 H1 SLV 44 -2.764 -5.099 10.455 1.00 0.00 +TER +ATOM 133 O SLV 45 9.907 -8.302 10.141 1.00 0.00 +ATOM 134 H SLV 45 10.447 -8.997 9.759 1.00 0.00 +ATOM 135 H1 SLV 45 10.497 -7.707 10.609 1.00 0.00 +TER +ATOM 136 O SLV 46 4.299 3.764 5.533 1.00 0.00 +ATOM 137 H SLV 46 3.746 4.545 5.592 1.00 0.00 +ATOM 138 H1 SLV 46 5.129 4.032 5.134 1.00 0.00 +TER +ATOM 139 O SLV 47 -9.635 -2.011 10.009 1.00 0.00 +ATOM 140 H SLV 47 -9.538 -1.789 9.081 1.00 0.00 +ATOM 141 H1 SLV 47 -9.478 -1.209 10.511 1.00 0.00 +TER +ATOM 142 O SLV 48 5.536 -7.566 -3.515 1.00 0.00 +ATOM 143 H SLV 48 4.732 -8.087 -3.569 1.00 0.00 +ATOM 144 H1 SLV 48 5.281 -6.643 -3.563 1.00 0.00 +TER +ATOM 145 O SLV 49 -6.241 -0.877 5.431 1.00 0.00 +ATOM 146 H SLV 49 -6.673 -1.561 5.946 1.00 0.00 +ATOM 147 H1 SLV 49 -6.632 -0.888 4.556 1.00 0.00 +TER +ATOM 148 O SLV 50 5.635 4.286 -4.693 1.00 0.00 +ATOM 149 H SLV 50 5.099 4.185 -3.904 1.00 0.00 +ATOM 150 H1 SLV 50 5.631 5.217 -4.923 1.00 0.00 +TER +ATOM 151 O SLV 51 2.920 -7.749 3.009 1.00 0.00 +ATOM 152 H SLV 51 3.334 -8.568 2.729 1.00 0.00 +ATOM 153 H1 SLV 51 3.620 -7.161 3.300 1.00 0.00 +TER +ATOM 154 O SLV 52 -3.845 -3.783 5.370 1.00 0.00 +ATOM 155 H SLV 52 -3.274 -4.504 5.098 1.00 0.00 +ATOM 156 H1 SLV 52 -4.699 -3.925 4.958 1.00 0.00 +TER +ATOM 157 O SLV 53 -3.140 8.885 -7.425 1.00 0.00 +ATOM 158 H SLV 53 -3.769 9.508 -7.794 1.00 0.00 +ATOM 159 H1 SLV 53 -2.609 9.361 -6.784 1.00 0.00 +TER +ATOM 160 O SLV 54 6.027 -4.900 5.231 1.00 0.00 +ATOM 161 H SLV 54 5.356 -5.560 5.416 1.00 0.00 +ATOM 162 H1 SLV 54 5.982 -4.704 4.293 1.00 0.00 +TER +ATOM 163 O SLV 55 -4.688 4.939 3.226 1.00 0.00 +ATOM 164 H SLV 55 -4.835 5.256 4.119 1.00 0.00 +ATOM 165 H1 SLV 55 -5.459 4.426 2.976 1.00 0.00 +TER +ATOM 166 O SLV 56 5.922 -3.138 -0.342 1.00 0.00 +ATOM 167 H SLV 56 6.064 -3.304 0.592 1.00 0.00 +ATOM 168 H1 SLV 56 5.555 -3.939 -0.720 1.00 0.00 +TER +ATOM 169 O SLV 57 -0.565 -4.575 -7.632 1.00 0.00 +ATOM 170 H SLV 57 -0.627 -3.732 -8.084 1.00 0.00 +ATOM 171 H1 SLV 57 0.320 -4.914 -7.782 1.00 0.00 +TER +ATOM 172 O SLV 58 0.951 10.341 4.673 1.00 0.00 +ATOM 173 H SLV 58 1.185 9.416 4.771 1.00 0.00 +ATOM 174 H1 SLV 58 -0.006 10.391 4.651 1.00 0.00 +TER +ATOM 175 O SLV 59 -2.540 3.229 -2.987 1.00 0.00 +ATOM 176 H SLV 59 -3.373 2.764 -2.886 1.00 0.00 +ATOM 177 H1 SLV 59 -2.565 3.990 -2.404 1.00 0.00 +TER +ATOM 178 O SLV 60 4.652 -9.841 -6.598 1.00 0.00 +ATOM 179 H SLV 60 4.275 -10.653 -6.254 1.00 0.00 +ATOM 180 H1 SLV 60 4.286 -9.705 -7.474 1.00 0.00 +TER +ATOM 181 O SLV 61 10.078 -7.062 4.445 1.00 0.00 +ATOM 182 H SLV 61 10.655 -7.788 4.691 1.00 0.00 +ATOM 183 H1 SLV 61 10.268 -6.333 5.038 1.00 0.00 +TER +ATOM 184 O SLV 62 4.116 3.636 -0.701 1.00 0.00 +ATOM 185 H SLV 62 3.390 3.012 -0.627 1.00 0.00 +ATOM 186 H1 SLV 62 4.828 3.191 -1.164 1.00 0.00 +TER +ATOM 187 O SLV 63 -2.534 -5.712 -2.083 1.00 0.00 +ATOM 188 H SLV 63 -2.182 -6.179 -1.323 1.00 0.00 +ATOM 189 H1 SLV 63 -3.045 -4.972 -1.752 1.00 0.00 +TER +ATOM 190 O SLV 64 -6.225 -2.278 -4.579 1.00 0.00 +ATOM 191 H SLV 64 -6.707 -1.706 -5.180 1.00 0.00 +ATOM 192 H1 SLV 64 -5.345 -2.395 -4.941 1.00 0.00 +TER +ATOM 193 O SLV 65 6.536 -7.654 -6.124 1.00 0.00 +ATOM 194 H SLV 65 7.033 -8.473 -6.166 1.00 0.00 +ATOM 195 H1 SLV 65 7.146 -6.964 -5.855 1.00 0.00 +TER +ATOM 196 O SLV 66 7.295 6.523 -1.109 1.00 0.00 +ATOM 197 H SLV 66 7.936 7.227 -0.991 1.00 0.00 +ATOM 198 H1 SLV 66 6.452 6.849 -0.789 1.00 0.00 +TER +ATOM 199 O SLV 67 -8.145 4.432 8.011 1.00 0.00 +ATOM 200 H SLV 67 -8.080 4.002 8.866 1.00 0.00 +ATOM 201 H1 SLV 67 -7.996 5.369 8.151 1.00 0.00 +TER +ATOM 202 O SLV 68 -0.875 -7.724 9.022 1.00 0.00 +ATOM 203 H SLV 68 -0.175 -8.015 9.611 1.00 0.00 +ATOM 204 H1 SLV 68 -0.888 -6.765 9.048 1.00 0.00 +TER +ATOM 205 O SLV 69 6.746 10.233 -1.144 1.00 0.00 +ATOM 206 H SLV 69 6.607 9.574 -0.461 1.00 0.00 +ATOM 207 H1 SLV 69 5.900 10.651 -1.313 1.00 0.00 +TER +ATOM 208 O SLV 70 -5.913 8.216 7.121 1.00 0.00 +ATOM 209 H SLV 70 -6.688 8.535 6.654 1.00 0.00 +ATOM 210 H1 SLV 70 -5.516 7.532 6.580 1.00 0.00 +TER +ATOM 211 O SLV 71 8.531 9.712 5.900 1.00 0.00 +ATOM 212 H SLV 71 7.856 9.039 5.797 1.00 0.00 +ATOM 213 H1 SLV 71 8.978 9.543 6.732 1.00 0.00 +TER +ATOM 214 O SLV 72 -4.362 -4.800 -7.768 1.00 0.00 +ATOM 215 H SLV 72 -4.125 -4.442 -6.910 1.00 0.00 +ATOM 216 H1 SLV 72 -3.847 -5.599 -7.895 1.00 0.00 +TER +ATOM 217 O SLV 73 -4.878 10.301 3.913 1.00 0.00 +ATOM 218 H SLV 73 -4.573 10.615 4.767 1.00 0.00 +ATOM 219 H1 SLV 73 -4.444 9.462 3.747 1.00 0.00 +TER +ATOM 220 O SLV 74 -0.893 -0.818 5.697 1.00 0.00 +ATOM 221 H SLV 74 -0.722 -1.627 6.182 1.00 0.00 +ATOM 222 H1 SLV 74 -0.068 -0.331 5.653 1.00 0.00 +TER +ATOM 223 O SLV 75 1.102 -5.268 -4.825 1.00 0.00 +ATOM 224 H SLV 75 1.850 -4.915 -4.338 1.00 0.00 +ATOM 225 H1 SLV 75 0.317 -4.822 -4.503 1.00 0.00 +TER +ATOM 226 O SLV 76 -9.916 -2.983 -1.603 1.00 0.00 +ATOM 227 H SLV 76 -9.544 -3.439 -0.846 1.00 0.00 +ATOM 228 H1 SLV 76 -9.525 -3.369 -2.389 1.00 0.00 +TER +ATOM 229 O SLV 77 6.993 1.699 9.672 1.00 0.00 +ATOM 230 H SLV 77 6.084 1.449 9.498 1.00 0.00 +ATOM 231 H1 SLV 77 7.050 1.942 10.598 1.00 0.00 +TER +ATOM 232 O SLV 78 2.896 -7.891 10.305 1.00 0.00 +ATOM 233 H SLV 78 2.415 -7.065 10.390 1.00 0.00 +ATOM 234 H1 SLV 78 2.321 -8.590 10.622 1.00 0.00 +TER +ATOM 235 O SLV 79 7.124 6.588 -10.604 1.00 0.00 +ATOM 236 H SLV 79 7.784 6.103 -10.105 1.00 0.00 +ATOM 237 H1 SLV 79 6.336 6.042 -10.641 1.00 0.00 +TER +ATOM 238 O SLV 80 -7.171 -7.036 0.696 1.00 0.00 +ATOM 239 H SLV 80 -8.056 -7.048 0.328 1.00 0.00 +ATOM 240 H1 SLV 80 -6.763 -7.878 0.489 1.00 0.00 +TER +ATOM 241 O SLV 81 8.966 1.370 5.080 1.00 0.00 +ATOM 242 H SLV 81 9.841 1.754 5.170 1.00 0.00 +ATOM 243 H1 SLV 81 8.337 2.011 5.417 1.00 0.00 +TER +ATOM 244 O SLV 82 -4.595 -5.047 -10.656 1.00 0.00 +ATOM 245 H SLV 82 -4.926 -5.912 -10.404 1.00 0.00 +ATOM 246 H1 SLV 82 -5.338 -4.442 -10.642 1.00 0.00 +TER +ATOM 247 O SLV 83 0.291 -4.243 7.414 1.00 0.00 +ATOM 248 H SLV 83 0.675 -5.121 7.451 1.00 0.00 +ATOM 249 H1 SLV 83 0.039 -4.004 8.308 1.00 0.00 +TER +ATOM 250 O SLV 84 0.547 3.754 4.462 1.00 0.00 +ATOM 251 H SLV 84 1.057 4.335 5.029 1.00 0.00 +ATOM 252 H1 SLV 84 -0.380 3.919 4.645 1.00 0.00 +TER +ATOM 253 O SLV 85 -3.958 -8.130 -5.683 1.00 0.00 +ATOM 254 H SLV 85 -4.187 -7.198 -5.687 1.00 0.00 +ATOM 255 H1 SLV 85 -4.598 -8.578 -5.127 1.00 0.00 +TER +ATOM 256 O SLV 86 -1.420 1.558 8.617 1.00 0.00 +ATOM 257 H SLV 86 -2.132 2.160 8.394 1.00 0.00 +ATOM 258 H1 SLV 86 -1.198 1.709 9.538 1.00 0.00 +TER +ATOM 259 O SLV 87 -2.387 -7.310 -9.725 1.00 0.00 +ATOM 260 H SLV 87 -3.019 -7.883 -9.288 1.00 0.00 +ATOM 261 H1 SLV 87 -2.586 -7.330 -10.663 1.00 0.00 +TER +ATOM 262 O SLV 88 6.744 9.622 2.600 1.00 0.00 +ATOM 263 H SLV 88 5.825 9.884 2.673 1.00 0.00 +ATOM 264 H1 SLV 88 7.225 10.368 2.235 1.00 0.00 +TER +ATOM 265 O SLV 89 -9.577 -9.631 -9.970 1.00 0.00 +ATOM 266 H SLV 89 -8.961 -10.214 -10.418 1.00 0.00 +ATOM 267 H1 SLV 89 -9.771 -8.906 -10.568 1.00 0.00 +TER +ATOM 268 O SLV 90 -3.286 -2.587 0.132 1.00 0.00 +ATOM 269 H SLV 90 -2.386 -2.703 -0.177 1.00 0.00 +ATOM 270 H1 SLV 90 -3.571 -1.713 -0.141 1.00 0.00 +TER +ATOM 271 O SLV 91 1.028 -1.722 -0.963 1.00 0.00 +ATOM 272 H SLV 91 0.553 -1.567 -1.782 1.00 0.00 +ATOM 273 H1 SLV 91 1.605 -0.970 -0.820 1.00 0.00 +TER +ATOM 274 O SLV 92 -2.716 7.036 1.118 1.00 0.00 +ATOM 275 H SLV 92 -2.922 6.143 1.400 1.00 0.00 +ATOM 276 H1 SLV 92 -1.804 7.209 1.360 1.00 0.00 +TER +ATOM 277 O SLV 93 7.514 -0.477 -1.154 1.00 0.00 +ATOM 278 H SLV 93 6.595 -0.528 -0.884 1.00 0.00 +ATOM 279 H1 SLV 93 7.951 -1.267 -0.831 1.00 0.00 +TER +ATOM 280 O SLV 94 -0.788 -7.246 2.442 1.00 0.00 +ATOM 281 H SLV 94 -0.258 -6.462 2.598 1.00 0.00 +ATOM 282 H1 SLV 94 -1.067 -7.224 1.524 1.00 0.00 +TER +ATOM 283 O SLV 95 0.504 -4.675 -0.870 1.00 0.00 +ATOM 284 H SLV 95 -0.247 -4.421 -0.330 1.00 0.00 +ATOM 285 H1 SLV 95 0.283 -4.470 -1.780 1.00 0.00 +TER +ATOM 286 O SLV 96 -5.951 -4.898 -2.029 1.00 0.00 +ATOM 287 H SLV 96 -6.801 -5.317 -1.879 1.00 0.00 +ATOM 288 H1 SLV 96 -6.117 -4.080 -2.500 1.00 0.00 +TER +ATOM 289 O SLV 97 -3.960 1.678 -5.963 1.00 0.00 +ATOM 290 H SLV 97 -3.684 1.500 -6.865 1.00 0.00 +ATOM 291 H1 SLV 97 -3.227 1.448 -5.390 1.00 0.00 +TER +ATOM 292 O SLV 98 7.388 -4.143 7.587 1.00 0.00 +ATOM 293 H SLV 98 7.627 -4.063 8.513 1.00 0.00 +ATOM 294 H1 SLV 98 7.983 -4.783 7.193 1.00 0.00 +TER +ATOM 295 O SLV 99 3.483 -2.758 -2.573 1.00 0.00 +ATOM 296 H SLV 99 3.136 -3.265 -1.836 1.00 0.00 +ATOM 297 H1 SLV 99 3.791 -1.920 -2.222 1.00 0.00 +TER +ATOM 298 O SLV 100 -1.329 1.626 2.830 1.00 0.00 +ATOM 299 H SLV 100 -0.381 1.559 2.965 1.00 0.00 +ATOM 300 H1 SLV 100 -1.754 1.295 3.623 1.00 0.00 +TER +ATOM 301 C URA 101 0.677 6.018 -6.425 1.00 0.00 +ATOM 302 O URA 101 0.094 5.079 -5.935 1.00 0.00 +ATOM 303 N URA 101 1.897 5.899 -7.026 1.00 0.00 +ATOM 304 N1 URA 101 0.170 7.285 -6.424 1.00 0.00 +ATOM 305 H URA 101 2.317 4.988 -7.054 1.00 0.00 +ATOM 306 H1 URA 101 2.386 6.673 -7.434 1.00 0.00 +ATOM 307 H2 URA 101 -0.724 7.432 -5.996 1.00 0.00 +ATOM 308 H3 URA 101 0.649 8.068 -6.829 1.00 0.00 +TER +ATOM 309 C URA 102 1.670 -0.056 -4.617 1.00 0.00 +ATOM 310 O URA 102 0.779 0.733 -4.403 1.00 0.00 +ATOM 311 N URA 102 1.443 -1.384 -4.838 1.00 0.00 +ATOM 312 N1 URA 102 2.985 0.306 -4.658 1.00 0.00 +ATOM 313 H URA 102 0.494 -1.706 -4.818 1.00 0.00 +ATOM 314 H1 URA 102 2.177 -2.044 -5.016 1.00 0.00 +ATOM 315 H2 URA 102 3.210 1.271 -4.502 1.00 0.00 +ATOM 316 H3 URA 102 3.728 -0.344 -4.835 1.00 0.00 +TER +ATOM 317 C URA 103 3.087 -6.943 -0.342 1.00 0.00 +ATOM 318 O URA 103 3.999 -6.899 -1.135 1.00 0.00 +ATOM 319 N URA 103 2.327 -8.060 -0.151 1.00 0.00 +ATOM 320 N1 URA 103 2.732 -5.879 0.436 1.00 0.00 +ATOM 321 H URA 103 2.543 -8.872 -0.698 1.00 0.00 +ATOM 322 H1 URA 103 1.570 -8.103 0.504 1.00 0.00 +ATOM 323 H2 URA 103 3.258 -5.031 0.337 1.00 0.00 +ATOM 324 H3 URA 103 1.977 -5.910 1.095 1.00 0.00 +TER +ATOM 325 C URA 104 10.089 -8.694 0.040 1.00 0.00 +ATOM 326 O URA 104 10.681 -7.644 -0.058 1.00 0.00 +ATOM 327 N URA 104 9.545 -9.128 1.215 1.00 0.00 +ATOM 328 N1 URA 104 9.910 -9.543 -1.013 1.00 0.00 +ATOM 329 H URA 104 9.648 -8.542 2.022 1.00 0.00 +ATOM 330 H1 URA 104 9.053 -9.996 1.303 1.00 0.00 +ATOM 331 H2 URA 104 10.289 -9.274 -1.901 1.00 0.00 +ATOM 332 H3 URA 104 9.419 -10.414 -0.937 1.00 0.00 +TER +ATOM 333 C URA 105 -0.196 -1.593 2.318 1.00 0.00 +ATOM 334 O URA 105 -0.932 -0.934 1.621 1.00 0.00 +ATOM 335 N URA 105 1.143 -1.346 2.421 1.00 0.00 +ATOM 336 N1 URA 105 -0.634 -2.646 3.068 1.00 0.00 +ATOM 337 H URA 105 1.519 -0.583 1.889 1.00 0.00 +ATOM 338 H1 URA 105 1.759 -1.888 2.996 1.00 0.00 +ATOM 339 H2 URA 105 -1.610 -2.873 3.032 1.00 0.00 +ATOM 340 H3 URA 105 -0.028 -3.195 3.648 1.00 0.00 +TER +ATOM 341 C URA 106 4.633 7.362 9.085 1.00 0.00 +ATOM 342 O URA 106 4.648 6.696 8.076 1.00 0.00 +ATOM 343 N URA 106 5.765 7.675 9.780 1.00 0.00 +ATOM 344 N1 URA 106 3.483 7.863 9.623 1.00 0.00 +ATOM 345 H URA 106 6.639 7.331 9.430 1.00 0.00 +ATOM 346 H1 URA 106 5.759 8.227 10.617 1.00 0.00 +ATOM 347 H2 URA 106 2.620 7.664 9.152 1.00 0.00 +ATOM 348 H3 URA 106 3.464 8.416 10.459 1.00 0.00 +TER +ATOM 349 C URA 107 -4.146 -6.678 1.299 1.00 0.00 +ATOM 350 O URA 107 -4.091 -7.330 0.283 1.00 0.00 +ATOM 351 N URA 107 -3.868 -7.202 2.529 1.00 0.00 +ATOM 352 N1 URA 107 -4.490 -5.357 1.313 1.00 0.00 +ATOM 353 H URA 107 -3.611 -8.170 2.577 1.00 0.00 +ATOM 354 H1 URA 107 -3.912 -6.667 3.375 1.00 0.00 +ATOM 355 H2 URA 107 -4.704 -4.920 0.437 1.00 0.00 +ATOM 356 H3 URA 107 -4.536 -4.812 2.153 1.00 0.00 +TER +ATOM 357 C URA 108 -7.785 -4.117 -5.916 1.00 0.00 +ATOM 358 O URA 108 -6.819 -4.030 -6.637 1.00 0.00 +ATOM 359 N URA 108 -7.891 -5.055 -4.930 1.00 0.00 +ATOM 360 N1 URA 108 -8.862 -3.285 -6.020 1.00 0.00 +ATOM 361 H URA 108 -7.127 -5.695 -4.810 1.00 0.00 +ATOM 362 H1 URA 108 -8.689 -5.133 -4.329 1.00 0.00 +ATOM 363 H2 URA 108 -8.839 -2.575 -6.728 1.00 0.00 +ATOM 364 H3 URA 108 -9.666 -3.352 -5.425 1.00 0.00 +TER +ATOM 365 C URA 109 -0.079 -8.731 -8.571 1.00 0.00 +ATOM 366 O URA 109 0.752 -8.013 -9.077 1.00 0.00 +ATOM 367 N URA 109 -0.915 -8.308 -7.579 1.00 0.00 +ATOM 368 N1 URA 109 -0.258 -10.031 -8.944 1.00 0.00 +ATOM 369 H URA 109 -0.826 -7.360 -7.264 1.00 0.00 +ATOM 370 H1 URA 109 -1.606 -8.898 -7.155 1.00 0.00 +ATOM 371 H2 URA 109 0.330 -10.395 -9.670 1.00 0.00 +ATOM 372 H3 URA 109 -0.945 -10.631 -8.528 1.00 0.00 +TER +ATOM 373 N AMK 110 -2.386 -9.835 0.703 1.00 0.00 +ATOM 374 H AMK 110 -1.769 -10.637 0.676 1.00 0.00 +ATOM 375 H1 AMK 110 -3.324 -10.162 0.507 1.00 0.00 +ATOM 376 H2 AMK 110 -2.115 -9.213 -0.049 1.00 0.00 +TER +ATOM 377 N AMK 111 7.231 -7.665 3.382 1.00 0.00 +ATOM 378 H AMK 111 7.425 -7.035 2.613 1.00 0.00 +ATOM 379 H1 AMK 111 6.261 -7.946 3.312 1.00 0.00 +ATOM 380 H2 AMK 111 7.339 -7.141 4.242 1.00 0.00 +TER +ATOM 381 N AMK 112 7.464 6.040 4.931 1.00 0.00 +ATOM 382 H AMK 112 8.417 6.211 5.227 1.00 0.00 +ATOM 383 H1 AMK 112 7.226 6.741 4.241 1.00 0.00 +ATOM 384 H2 AMK 112 6.862 6.182 5.733 1.00 0.00 +TER +ATOM 385 N AMK 113 -1.216 1.146 -0.367 1.00 0.00 +ATOM 386 H AMK 113 -1.972 0.487 -0.508 1.00 0.00 +ATOM 387 H1 AMK 113 -1.529 2.049 -0.698 1.00 0.00 +ATOM 388 H2 AMK 113 -0.442 0.855 -0.953 1.00 0.00 +TER +ATOM 389 N AMK 114 3.121 -4.531 4.069 1.00 0.00 +ATOM 390 H AMK 114 3.343 -4.170 3.149 1.00 0.00 +ATOM 391 H1 AMK 114 2.151 -4.820 4.060 1.00 0.00 +ATOM 392 H2 AMK 114 3.207 -3.766 4.728 1.00 0.00 +TER +ATOM 393 N AMK 115 -5.438 -7.423 5.533 1.00 0.00 +ATOM 394 H AMK 115 -6.361 -7.008 5.546 1.00 0.00 +ATOM 395 H1 AMK 115 -5.532 -8.393 5.806 1.00 0.00 +ATOM 396 H2 AMK 115 -4.882 -6.957 6.241 1.00 0.00 +TER +ATOM 397 N AMK 116 2.365 -7.740 -5.367 1.00 0.00 +ATOM 398 H AMK 116 2.501 -8.717 -5.140 1.00 0.00 +ATOM 399 H1 AMK 116 1.609 -7.682 -6.037 1.00 0.00 +ATOM 400 H2 AMK 116 3.207 -7.411 -5.826 1.00 0.00 +TER +ATOM 401 N AMK 117 7.998 4.971 -7.608 1.00 0.00 +ATOM 402 H AMK 117 9.009 5.027 -7.629 1.00 0.00 +ATOM 403 H1 AMK 117 7.651 5.827 -7.196 1.00 0.00 +ATOM 404 H2 AMK 117 7.745 4.208 -6.991 1.00 0.00 +TER +ATOM 405 N AMK 118 -2.399 8.234 -1.783 1.00 0.00 +ATOM 406 H AMK 118 -1.594 7.674 -1.534 1.00 0.00 +ATOM 407 H1 AMK 118 -3.144 7.602 -2.046 1.00 0.00 +ATOM 408 H2 AMK 118 -2.154 8.778 -2.602 1.00 0.00 +TER +ATOM 409 N AMK 119 9.273 2.289 1.861 1.00 0.00 +ATOM 410 H AMK 119 9.328 3.033 2.545 1.00 0.00 +ATOM 411 H1 AMK 119 8.344 2.307 1.461 1.00 0.00 +ATOM 412 H2 AMK 119 9.378 1.410 2.354 1.00 0.00 +TER +ATOM 413 N AMK 120 9.188 -1.124 6.809 1.00 0.00 +ATOM 414 H AMK 120 8.372 -0.696 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URA H2 339 -0.161 -0.287 0.303 + 105 URA H3 340 -0.003 -0.320 0.365 + 106 URA C 341 0.463 0.736 0.909 + 106 URA O 342 0.465 0.670 0.808 + 106 URA N 343 0.577 0.768 0.978 + 106 URA N1 344 0.348 0.786 0.962 + 106 URA H 345 0.664 0.733 0.943 + 106 URA H1 346 0.576 0.823 1.062 + 106 URA H2 347 0.262 0.766 0.915 + 106 URA H3 348 0.346 0.842 1.046 + 107 URA C 349 -0.415 -0.668 0.130 + 107 URA O 350 -0.409 -0.733 0.028 + 107 URA N 351 -0.387 -0.720 0.253 + 107 URA N1 352 -0.449 -0.536 0.131 + 107 URA H 353 -0.361 -0.817 0.258 + 107 URA H1 354 -0.391 -0.667 0.338 + 107 URA H2 355 -0.470 -0.492 0.044 + 107 URA H3 356 -0.454 -0.481 0.215 + 108 URA C 357 -0.779 -0.412 -0.592 + 108 URA O 358 -0.682 -0.403 -0.664 + 108 URA N 359 -0.789 -0.505 -0.493 + 108 URA N1 360 -0.886 -0.329 -0.602 + 108 URA H 361 -0.713 -0.570 -0.481 + 108 URA H1 362 -0.869 -0.513 -0.433 + 108 URA H2 363 -0.884 -0.258 -0.673 + 108 URA H3 364 -0.967 -0.335 -0.542 + 109 URA C 365 -0.008 -0.873 -0.857 + 109 URA O 366 0.075 -0.801 -0.908 + 109 URA N 367 -0.092 -0.831 -0.758 + 109 URA N1 368 -0.026 -1.003 -0.894 + 109 URA H 369 -0.083 -0.736 -0.726 + 109 URA H1 370 -0.161 -0.890 -0.716 + 109 URA H2 371 0.033 -1.040 -0.967 + 109 URA H3 372 -0.095 -1.063 -0.853 + 110 AMK N 373 -0.239 -0.984 0.070 + 110 AMK H 374 -0.177 -1.064 0.068 + 110 AMK H1 375 -0.332 -1.016 0.051 + 110 AMK H2 376 -0.212 -0.921 -0.005 + 111 AMK N 377 0.723 -0.767 0.338 + 111 AMK H 378 0.743 -0.704 0.261 + 111 AMK H1 379 0.626 -0.795 0.331 + 111 AMK H2 380 0.734 -0.714 0.424 + 112 AMK N 381 0.746 0.604 0.493 + 112 AMK H 382 0.842 0.621 0.523 + 112 AMK H1 383 0.723 0.674 0.424 + 112 AMK H2 384 0.686 0.618 0.573 + 113 AMK N 385 -0.122 0.115 -0.037 + 113 AMK H 386 -0.197 0.049 -0.051 + 113 AMK H1 387 -0.153 0.205 -0.070 + 113 AMK H2 388 -0.044 0.086 -0.095 + 114 AMK N 389 0.312 -0.453 0.407 + 114 AMK H 390 0.334 -0.417 0.315 + 114 AMK H1 391 0.215 -0.482 0.406 + 114 AMK H2 392 0.321 -0.377 0.473 + 115 AMK N 393 -0.544 -0.742 0.553 + 115 AMK H 394 -0.636 -0.701 0.555 + 115 AMK H1 395 -0.553 -0.839 0.581 + 115 AMK H2 396 -0.488 -0.696 0.624 + 116 AMK N 397 0.237 -0.774 -0.537 + 116 AMK H 398 0.250 -0.872 -0.514 + 116 AMK H1 399 0.161 -0.768 -0.604 + 116 AMK H2 400 0.321 -0.741 -0.583 + 117 AMK N 401 0.800 0.497 -0.761 + 117 AMK H 402 0.901 0.503 -0.763 + 117 AMK H1 403 0.765 0.583 -0.720 + 117 AMK H2 404 0.775 0.421 -0.699 + 118 AMK N 405 -0.240 0.823 -0.178 + 118 AMK H 406 -0.159 0.767 -0.153 + 118 AMK H1 407 -0.314 0.760 -0.205 + 118 AMK H2 408 -0.215 0.878 -0.260 + 119 AMK N 409 0.927 0.229 0.186 + 119 AMK H 410 0.933 0.303 0.255 + 119 AMK H1 411 0.834 0.231 0.146 + 119 AMK H2 412 0.938 0.141 0.235 + 120 AMK N 413 0.919 -0.112 0.681 + 120 AMK H 414 0.837 -0.070 0.723 + 120 AMK H1 415 0.898 -0.128 0.583 + 120 AMK H2 416 0.932 -0.203 0.724 + 121 AMK N 417 0.655 -0.428 -0.754 + 121 AMK H 418 0.601 -0.349 -0.722 + 121 AMK H1 419 0.596 -0.510 -0.749 + 121 AMK H2 420 0.731 -0.442 -0.688 + 122 AMK N 421 -0.071 -0.807 -0.337 + 122 AMK H 422 -0.001 -0.855 -0.393 + 122 AMK H1 423 -0.092 -0.719 -0.383 + 122 AMK H2 424 -0.029 -0.786 -0.247 + 123 AMK N 425 -0.518 0.015 -0.240 + 123 AMK H 426 -0.601 -0.043 -0.252 + 123 AMK H1 427 -0.549 0.110 -0.227 + 123 AMK H2 428 -0.465 0.011 -0.326 + 124 AMK N 429 0.868 -0.680 -0.321 + 124 AMK H 430 0.825 -0.768 -0.294 + 124 AMK H1 431 0.953 -0.670 -0.267 + 124 AMK H2 432 0.805 -0.606 -0.294 + 2.13130 2.13040 2.13330 diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/system_GMX.top b/examples/larutan/UreaAirAmonia/SistemLarutan/system_GMX.top new file mode 100644 index 0000000..2b7693e --- /dev/null +++ b/examples/larutan/UreaAirAmonia/SistemLarutan/system_GMX.top @@ -0,0 +1,1183 @@ +; system_GMX.top created by acpype (Rev: 0) on Tue Jun 7 16:54:15 2022 + +[ defaults ] +; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ +1 2 yes 0.5 0.8333 + +[ atomtypes ] +;name bond_type mass charge ptype sigma epsilon Amb + oh oh 0.00000 0.00000 A 3.06647e-01 8.80314e-01 ; 1.72 0.2104 + ho ho 0.00000 0.00000 A 0.00000e+00 0.00000e+00 ; 0.00 0.0000 + c2 c2 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 + o o 0.00000 0.00000 A 2.95992e-01 8.78640e-01 ; 1.66 0.2100 + n n 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700 + hn hn 0.00000 0.00000 A 1.06908e-01 6.56888e-02 ; 0.60 0.0157 + n3 n3 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700 + +[ moleculetype ] +;name nrexcl + system 3 + +[ atoms ] +; nr type resi res atom cgnr charge mass ; qtot bond_type + 1 oh 1 SLV O 1 -0.383000 16.00000 ; qtot -0.383 + 2 ho 1 SLV H 2 0.191000 1.00800 ; qtot -0.192 + 3 ho 1 SLV H1 3 0.191000 1.00800 ; qtot -0.001 + 4 oh 2 SLV O 4 -0.383000 16.00000 ; qtot -0.384 + 5 ho 2 SLV H 5 0.191000 1.00800 ; qtot -0.193 + 6 ho 2 SLV H1 6 0.191000 1.00800 ; qtot -0.002 + 7 oh 3 SLV O 7 -0.383000 16.00000 ; qtot -0.385 + 8 ho 3 SLV H 8 0.191000 1.00800 ; qtot -0.194 + 9 ho 3 SLV H1 9 0.191000 1.00800 ; qtot -0.003 + 10 oh 4 SLV O 10 -0.383000 16.00000 ; qtot -0.386 + 11 ho 4 SLV H 11 0.191000 1.00800 ; qtot -0.195 + 12 ho 4 SLV H1 12 0.191000 1.00800 ; qtot -0.004 + 13 oh 5 SLV O 13 -0.383000 16.00000 ; qtot -0.387 + 14 ho 5 SLV H 14 0.191000 1.00800 ; qtot -0.196 + 15 ho 5 SLV H1 15 0.191000 1.00800 ; qtot -0.005 + 16 oh 6 SLV O 16 -0.383000 16.00000 ; qtot -0.388 + 17 ho 6 SLV H 17 0.191000 1.00800 ; qtot -0.197 + 18 ho 6 SLV H1 18 0.191000 1.00800 ; qtot -0.006 + 19 oh 7 SLV O 19 -0.383000 16.00000 ; qtot -0.389 + 20 ho 7 SLV H 20 0.191000 1.00800 ; qtot -0.198 + 21 ho 7 SLV H1 21 0.191000 1.00800 ; qtot -0.007 + 22 oh 8 SLV O 22 -0.383000 16.00000 ; qtot -0.390 + 23 ho 8 SLV H 23 0.191000 1.00800 ; qtot -0.199 + 24 ho 8 SLV H1 24 0.191000 1.00800 ; qtot -0.008 + 25 oh 9 SLV O 25 -0.383000 16.00000 ; qtot -0.391 + 26 ho 9 SLV H 26 0.191000 1.00800 ; qtot -0.200 + 27 ho 9 SLV H1 27 0.191000 1.00800 ; qtot -0.009 + 28 oh 10 SLV O 28 -0.383000 16.00000 ; qtot -0.392 + 29 ho 10 SLV H 29 0.191000 1.00800 ; qtot -0.201 + 30 ho 10 SLV H1 30 0.191000 1.00800 ; qtot -0.010 + 31 oh 11 SLV O 31 -0.383000 16.00000 ; qtot -0.393 + 32 ho 11 SLV H 32 0.191000 1.00800 ; qtot -0.202 + 33 ho 11 SLV H1 33 0.191000 1.00800 ; qtot -0.011 + 34 oh 12 SLV O 34 -0.383000 16.00000 ; qtot -0.394 + 35 ho 12 SLV H 35 0.191000 1.00800 ; qtot -0.203 + 36 ho 12 SLV H1 36 0.191000 1.00800 ; qtot -0.012 + 37 oh 13 SLV O 37 -0.383000 16.00000 ; qtot -0.395 + 38 ho 13 SLV H 38 0.191000 1.00800 ; qtot -0.204 + 39 ho 13 SLV H1 39 0.191000 1.00800 ; qtot -0.013 + 40 oh 14 SLV O 40 -0.383000 16.00000 ; qtot -0.396 + 41 ho 14 SLV H 41 0.191000 1.00800 ; qtot -0.205 + 42 ho 14 SLV H1 42 0.191000 1.00800 ; qtot -0.014 + 43 oh 15 SLV O 43 -0.383000 16.00000 ; qtot -0.397 + 44 ho 15 SLV H 44 0.191000 1.00800 ; qtot -0.206 + 45 ho 15 SLV H1 45 0.191000 1.00800 ; qtot -0.015 + 46 oh 16 SLV O 46 -0.383000 16.00000 ; qtot -0.398 + 47 ho 16 SLV H 47 0.191000 1.00800 ; qtot -0.207 + 48 ho 16 SLV H1 48 0.191000 1.00800 ; qtot -0.016 + 49 oh 17 SLV O 49 -0.383000 16.00000 ; qtot -0.399 + 50 ho 17 SLV H 50 0.191000 1.00800 ; qtot -0.208 + 51 ho 17 SLV H1 51 0.191000 1.00800 ; qtot -0.017 + 52 oh 18 SLV O 52 -0.383000 16.00000 ; qtot -0.400 + 53 ho 18 SLV H 53 0.191000 1.00800 ; qtot -0.209 + 54 ho 18 SLV H1 54 0.191000 1.00800 ; qtot -0.018 + 55 oh 19 SLV O 55 -0.383000 16.00000 ; qtot -0.401 + 56 ho 19 SLV H 56 0.191000 1.00800 ; qtot -0.210 + 57 ho 19 SLV H1 57 0.191000 1.00800 ; qtot -0.019 + 58 oh 20 SLV O 58 -0.383000 16.00000 ; qtot -0.402 + 59 ho 20 SLV H 59 0.191000 1.00800 ; qtot -0.211 + 60 ho 20 SLV H1 60 0.191000 1.00800 ; qtot -0.020 + 61 oh 21 SLV O 61 -0.383000 16.00000 ; qtot -0.403 + 62 ho 21 SLV H 62 0.191000 1.00800 ; qtot -0.212 + 63 ho 21 SLV H1 63 0.191000 1.00800 ; qtot -0.021 + 64 oh 22 SLV O 64 -0.383000 16.00000 ; qtot -0.404 + 65 ho 22 SLV H 65 0.191000 1.00800 ; qtot -0.213 + 66 ho 22 SLV H1 66 0.191000 1.00800 ; qtot -0.022 + 67 oh 23 SLV O 67 -0.383000 16.00000 ; qtot -0.405 + 68 ho 23 SLV H 68 0.191000 1.00800 ; qtot -0.214 + 69 ho 23 SLV H1 69 0.191000 1.00800 ; qtot -0.023 + 70 oh 24 SLV O 70 -0.383000 16.00000 ; qtot -0.406 + 71 ho 24 SLV H 71 0.191000 1.00800 ; qtot -0.215 + 72 ho 24 SLV H1 72 0.191000 1.00800 ; qtot -0.024 + 73 oh 25 SLV O 73 -0.383000 16.00000 ; qtot -0.407 + 74 ho 25 SLV H 74 0.191000 1.00800 ; qtot -0.216 + 75 ho 25 SLV H1 75 0.191000 1.00800 ; qtot -0.025 + 76 oh 26 SLV O 76 -0.383000 16.00000 ; qtot -0.408 + 77 ho 26 SLV H 77 0.191000 1.00800 ; qtot -0.217 + 78 ho 26 SLV H1 78 0.191000 1.00800 ; qtot -0.026 + 79 oh 27 SLV O 79 -0.383000 16.00000 ; qtot -0.409 + 80 ho 27 SLV H 80 0.191000 1.00800 ; qtot -0.218 + 81 ho 27 SLV H1 81 0.191000 1.00800 ; qtot -0.027 + 82 oh 28 SLV O 82 -0.383000 16.00000 ; qtot -0.410 + 83 ho 28 SLV H 83 0.191000 1.00800 ; qtot -0.219 + 84 ho 28 SLV H1 84 0.191000 1.00800 ; qtot -0.028 + 85 oh 29 SLV O 85 -0.383000 16.00000 ; qtot -0.411 + 86 ho 29 SLV H 86 0.191000 1.00800 ; qtot -0.220 + 87 ho 29 SLV H1 87 0.191000 1.00800 ; qtot -0.029 + 88 oh 30 SLV O 88 -0.383000 16.00000 ; qtot -0.412 + 89 ho 30 SLV H 89 0.191000 1.00800 ; qtot -0.221 + 90 ho 30 SLV H1 90 0.191000 1.00800 ; qtot -0.030 + 91 oh 31 SLV O 91 -0.383000 16.00000 ; qtot -0.413 + 92 ho 31 SLV H 92 0.191000 1.00800 ; qtot -0.222 + 93 ho 31 SLV H1 93 0.191000 1.00800 ; qtot -0.031 + 94 oh 32 SLV O 94 -0.383000 16.00000 ; qtot -0.414 + 95 ho 32 SLV H 95 0.191000 1.00800 ; qtot -0.223 + 96 ho 32 SLV H1 96 0.191000 1.00800 ; qtot -0.032 + 97 oh 33 SLV O 97 -0.383000 16.00000 ; qtot -0.415 + 98 ho 33 SLV H 98 0.191000 1.00800 ; qtot -0.224 + 99 ho 33 SLV H1 99 0.191000 1.00800 ; qtot -0.033 + 100 oh 34 SLV O 100 -0.383000 16.00000 ; qtot -0.416 + 101 ho 34 SLV H 101 0.191000 1.00800 ; qtot -0.225 + 102 ho 34 SLV H1 102 0.191000 1.00800 ; qtot -0.034 + 103 oh 35 SLV O 103 -0.383000 16.00000 ; qtot -0.417 + 104 ho 35 SLV H 104 0.191000 1.00800 ; qtot -0.226 + 105 ho 35 SLV H1 105 0.191000 1.00800 ; qtot -0.035 + 106 oh 36 SLV O 106 -0.383000 16.00000 ; qtot -0.418 + 107 ho 36 SLV H 107 0.191000 1.00800 ; qtot -0.227 + 108 ho 36 SLV H1 108 0.191000 1.00800 ; qtot -0.036 + 109 oh 37 SLV O 109 -0.383000 16.00000 ; qtot -0.419 + 110 ho 37 SLV H 110 0.191000 1.00800 ; qtot -0.228 + 111 ho 37 SLV H1 111 0.191000 1.00800 ; qtot -0.037 + 112 oh 38 SLV O 112 -0.383000 16.00000 ; qtot -0.420 + 113 ho 38 SLV H 113 0.191000 1.00800 ; qtot -0.229 + 114 ho 38 SLV H1 114 0.191000 1.00800 ; qtot -0.038 + 115 oh 39 SLV O 115 -0.383000 16.00000 ; qtot -0.421 + 116 ho 39 SLV H 116 0.191000 1.00800 ; qtot -0.230 + 117 ho 39 SLV H1 117 0.191000 1.00800 ; qtot -0.039 + 118 oh 40 SLV O 118 -0.383000 16.00000 ; qtot -0.422 + 119 ho 40 SLV H 119 0.191000 1.00800 ; qtot -0.231 + 120 ho 40 SLV H1 120 0.191000 1.00800 ; qtot -0.040 + 121 oh 41 SLV O 121 -0.383000 16.00000 ; qtot -0.423 + 122 ho 41 SLV H 122 0.191000 1.00800 ; qtot -0.232 + 123 ho 41 SLV H1 123 0.191000 1.00800 ; qtot -0.041 + 124 oh 42 SLV O 124 -0.383000 16.00000 ; qtot -0.424 + 125 ho 42 SLV H 125 0.191000 1.00800 ; qtot -0.233 + 126 ho 42 SLV H1 126 0.191000 1.00800 ; qtot -0.042 + 127 oh 43 SLV O 127 -0.383000 16.00000 ; qtot -0.425 + 128 ho 43 SLV H 128 0.191000 1.00800 ; qtot -0.234 + 129 ho 43 SLV H1 129 0.191000 1.00800 ; qtot -0.043 + 130 oh 44 SLV O 130 -0.383000 16.00000 ; qtot -0.426 + 131 ho 44 SLV H 131 0.191000 1.00800 ; qtot -0.235 + 132 ho 44 SLV H1 132 0.191000 1.00800 ; qtot -0.044 + 133 oh 45 SLV O 133 -0.383000 16.00000 ; qtot -0.427 + 134 ho 45 SLV H 134 0.191000 1.00800 ; qtot -0.236 + 135 ho 45 SLV H1 135 0.191000 1.00800 ; qtot -0.045 + 136 oh 46 SLV O 136 -0.383000 16.00000 ; qtot -0.428 + 137 ho 46 SLV H 137 0.191000 1.00800 ; qtot -0.237 + 138 ho 46 SLV H1 138 0.191000 1.00800 ; qtot -0.046 + 139 oh 47 SLV O 139 -0.383000 16.00000 ; qtot -0.429 + 140 ho 47 SLV H 140 0.191000 1.00800 ; qtot -0.238 + 141 ho 47 SLV H1 141 0.191000 1.00800 ; qtot -0.047 + 142 oh 48 SLV O 142 -0.383000 16.00000 ; qtot -0.430 + 143 ho 48 SLV H 143 0.191000 1.00800 ; qtot -0.239 + 144 ho 48 SLV H1 144 0.191000 1.00800 ; qtot -0.048 + 145 oh 49 SLV O 145 -0.383000 16.00000 ; qtot -0.431 + 146 ho 49 SLV H 146 0.191000 1.00800 ; qtot -0.240 + 147 ho 49 SLV H1 147 0.191000 1.00800 ; qtot -0.049 + 148 oh 50 SLV O 148 -0.383000 16.00000 ; qtot -0.432 + 149 ho 50 SLV H 149 0.191000 1.00800 ; qtot -0.241 + 150 ho 50 SLV H1 150 0.191000 1.00800 ; qtot -0.050 + 151 oh 51 SLV O 151 -0.383000 16.00000 ; qtot -0.433 + 152 ho 51 SLV H 152 0.191000 1.00800 ; qtot -0.242 + 153 ho 51 SLV H1 153 0.191000 1.00800 ; qtot -0.051 + 154 oh 52 SLV O 154 -0.383000 16.00000 ; qtot -0.434 + 155 ho 52 SLV H 155 0.191000 1.00800 ; qtot -0.243 + 156 ho 52 SLV H1 156 0.191000 1.00800 ; qtot -0.052 + 157 oh 53 SLV O 157 -0.383000 16.00000 ; qtot -0.435 + 158 ho 53 SLV H 158 0.191000 1.00800 ; qtot -0.244 + 159 ho 53 SLV H1 159 0.191000 1.00800 ; qtot -0.053 + 160 oh 54 SLV O 160 -0.383000 16.00000 ; qtot -0.436 + 161 ho 54 SLV H 161 0.191000 1.00800 ; qtot -0.245 + 162 ho 54 SLV H1 162 0.191000 1.00800 ; qtot -0.054 + 163 oh 55 SLV O 163 -0.383000 16.00000 ; qtot -0.437 + 164 ho 55 SLV H 164 0.191000 1.00800 ; qtot -0.246 + 165 ho 55 SLV H1 165 0.191000 1.00800 ; qtot -0.055 + 166 oh 56 SLV O 166 -0.383000 16.00000 ; qtot -0.438 + 167 ho 56 SLV H 167 0.191000 1.00800 ; qtot -0.247 + 168 ho 56 SLV H1 168 0.191000 1.00800 ; qtot -0.056 + 169 oh 57 SLV O 169 -0.383000 16.00000 ; qtot -0.439 + 170 ho 57 SLV H 170 0.191000 1.00800 ; qtot -0.248 + 171 ho 57 SLV H1 171 0.191000 1.00800 ; qtot -0.057 + 172 oh 58 SLV O 172 -0.383000 16.00000 ; qtot -0.440 + 173 ho 58 SLV H 173 0.191000 1.00800 ; qtot -0.249 + 174 ho 58 SLV H1 174 0.191000 1.00800 ; qtot -0.058 + 175 oh 59 SLV O 175 -0.383000 16.00000 ; qtot -0.441 + 176 ho 59 SLV H 176 0.191000 1.00800 ; qtot -0.250 + 177 ho 59 SLV H1 177 0.191000 1.00800 ; qtot -0.059 + 178 oh 60 SLV O 178 -0.383000 16.00000 ; qtot -0.442 + 179 ho 60 SLV H 179 0.191000 1.00800 ; qtot -0.251 + 180 ho 60 SLV H1 180 0.191000 1.00800 ; qtot -0.060 + 181 oh 61 SLV O 181 -0.383000 16.00000 ; qtot -0.443 + 182 ho 61 SLV H 182 0.191000 1.00800 ; qtot -0.252 + 183 ho 61 SLV H1 183 0.191000 1.00800 ; qtot -0.061 + 184 oh 62 SLV O 184 -0.383000 16.00000 ; qtot -0.444 + 185 ho 62 SLV H 185 0.191000 1.00800 ; qtot -0.253 + 186 ho 62 SLV H1 186 0.191000 1.00800 ; qtot -0.062 + 187 oh 63 SLV O 187 -0.383000 16.00000 ; qtot -0.445 + 188 ho 63 SLV H 188 0.191000 1.00800 ; qtot -0.254 + 189 ho 63 SLV H1 189 0.191000 1.00800 ; qtot -0.063 + 190 oh 64 SLV O 190 -0.383000 16.00000 ; qtot -0.446 + 191 ho 64 SLV H 191 0.191000 1.00800 ; qtot -0.255 + 192 ho 64 SLV H1 192 0.191000 1.00800 ; qtot -0.064 + 193 oh 65 SLV O 193 -0.383000 16.00000 ; qtot -0.447 + 194 ho 65 SLV H 194 0.191000 1.00800 ; qtot -0.256 + 195 ho 65 SLV H1 195 0.191000 1.00800 ; qtot -0.065 + 196 oh 66 SLV O 196 -0.383000 16.00000 ; qtot -0.448 + 197 ho 66 SLV H 197 0.191000 1.00800 ; qtot -0.257 + 198 ho 66 SLV H1 198 0.191000 1.00800 ; qtot -0.066 + 199 oh 67 SLV O 199 -0.383000 16.00000 ; qtot -0.449 + 200 ho 67 SLV H 200 0.191000 1.00800 ; qtot -0.258 + 201 ho 67 SLV H1 201 0.191000 1.00800 ; qtot -0.067 + 202 oh 68 SLV O 202 -0.383000 16.00000 ; qtot -0.450 + 203 ho 68 SLV H 203 0.191000 1.00800 ; qtot -0.259 + 204 ho 68 SLV H1 204 0.191000 1.00800 ; qtot -0.068 + 205 oh 69 SLV O 205 -0.383000 16.00000 ; qtot -0.451 + 206 ho 69 SLV H 206 0.191000 1.00800 ; qtot -0.260 + 207 ho 69 SLV H1 207 0.191000 1.00800 ; qtot -0.069 + 208 oh 70 SLV O 208 -0.383000 16.00000 ; qtot -0.452 + 209 ho 70 SLV H 209 0.191000 1.00800 ; qtot -0.261 + 210 ho 70 SLV H1 210 0.191000 1.00800 ; qtot -0.070 + 211 oh 71 SLV O 211 -0.383000 16.00000 ; qtot -0.453 + 212 ho 71 SLV H 212 0.191000 1.00800 ; qtot -0.262 + 213 ho 71 SLV H1 213 0.191000 1.00800 ; qtot -0.071 + 214 oh 72 SLV O 214 -0.383000 16.00000 ; qtot -0.454 + 215 ho 72 SLV H 215 0.191000 1.00800 ; qtot -0.263 + 216 ho 72 SLV H1 216 0.191000 1.00800 ; qtot -0.072 + 217 oh 73 SLV O 217 -0.383000 16.00000 ; qtot -0.455 + 218 ho 73 SLV H 218 0.191000 1.00800 ; qtot -0.264 + 219 ho 73 SLV H1 219 0.191000 1.00800 ; qtot -0.073 + 220 oh 74 SLV O 220 -0.383000 16.00000 ; qtot -0.456 + 221 ho 74 SLV H 221 0.191000 1.00800 ; qtot -0.265 + 222 ho 74 SLV H1 222 0.191000 1.00800 ; qtot -0.074 + 223 oh 75 SLV O 223 -0.383000 16.00000 ; qtot -0.457 + 224 ho 75 SLV H 224 0.191000 1.00800 ; qtot -0.266 + 225 ho 75 SLV H1 225 0.191000 1.00800 ; qtot -0.075 + 226 oh 76 SLV O 226 -0.383000 16.00000 ; qtot -0.458 + 227 ho 76 SLV H 227 0.191000 1.00800 ; qtot -0.267 + 228 ho 76 SLV H1 228 0.191000 1.00800 ; qtot -0.076 + 229 oh 77 SLV O 229 -0.383000 16.00000 ; qtot -0.459 + 230 ho 77 SLV H 230 0.191000 1.00800 ; qtot -0.268 + 231 ho 77 SLV H1 231 0.191000 1.00800 ; qtot -0.077 + 232 oh 78 SLV O 232 -0.383000 16.00000 ; qtot -0.460 + 233 ho 78 SLV H 233 0.191000 1.00800 ; qtot -0.269 + 234 ho 78 SLV H1 234 0.191000 1.00800 ; qtot -0.078 + 235 oh 79 SLV O 235 -0.383000 16.00000 ; qtot -0.461 + 236 ho 79 SLV H 236 0.191000 1.00800 ; qtot -0.270 + 237 ho 79 SLV H1 237 0.191000 1.00800 ; qtot -0.079 + 238 oh 80 SLV O 238 -0.383000 16.00000 ; qtot -0.462 + 239 ho 80 SLV H 239 0.191000 1.00800 ; qtot -0.271 + 240 ho 80 SLV H1 240 0.191000 1.00800 ; qtot -0.080 + 241 oh 81 SLV O 241 -0.383000 16.00000 ; qtot -0.463 + 242 ho 81 SLV H 242 0.191000 1.00800 ; qtot -0.272 + 243 ho 81 SLV H1 243 0.191000 1.00800 ; qtot -0.081 + 244 oh 82 SLV O 244 -0.383000 16.00000 ; qtot -0.464 + 245 ho 82 SLV H 245 0.191000 1.00800 ; qtot -0.273 + 246 ho 82 SLV H1 246 0.191000 1.00800 ; qtot -0.082 + 247 oh 83 SLV O 247 -0.383000 16.00000 ; qtot -0.465 + 248 ho 83 SLV H 248 0.191000 1.00800 ; qtot -0.274 + 249 ho 83 SLV H1 249 0.191000 1.00800 ; qtot -0.083 + 250 oh 84 SLV O 250 -0.383000 16.00000 ; qtot -0.466 + 251 ho 84 SLV H 251 0.191000 1.00800 ; qtot -0.275 + 252 ho 84 SLV H1 252 0.191000 1.00800 ; qtot -0.084 + 253 oh 85 SLV O 253 -0.383000 16.00000 ; qtot -0.467 + 254 ho 85 SLV H 254 0.191000 1.00800 ; qtot -0.276 + 255 ho 85 SLV H1 255 0.191000 1.00800 ; qtot -0.085 + 256 oh 86 SLV O 256 -0.383000 16.00000 ; qtot -0.468 + 257 ho 86 SLV H 257 0.191000 1.00800 ; qtot -0.277 + 258 ho 86 SLV H1 258 0.191000 1.00800 ; qtot -0.086 + 259 oh 87 SLV O 259 -0.383000 16.00000 ; qtot -0.469 + 260 ho 87 SLV H 260 0.191000 1.00800 ; qtot -0.278 + 261 ho 87 SLV H1 261 0.191000 1.00800 ; qtot -0.087 + 262 oh 88 SLV O 262 -0.383000 16.00000 ; qtot -0.470 + 263 ho 88 SLV H 263 0.191000 1.00800 ; qtot -0.279 + 264 ho 88 SLV H1 264 0.191000 1.00800 ; qtot -0.088 + 265 oh 89 SLV O 265 -0.383000 16.00000 ; qtot -0.471 + 266 ho 89 SLV H 266 0.191000 1.00800 ; qtot -0.280 + 267 ho 89 SLV H1 267 0.191000 1.00800 ; qtot -0.089 + 268 oh 90 SLV O 268 -0.383000 16.00000 ; qtot -0.472 + 269 ho 90 SLV H 269 0.191000 1.00800 ; qtot -0.281 + 270 ho 90 SLV H1 270 0.191000 1.00800 ; qtot -0.090 + 271 oh 91 SLV O 271 -0.383000 16.00000 ; qtot -0.473 + 272 ho 91 SLV H 272 0.191000 1.00800 ; qtot -0.282 + 273 ho 91 SLV H1 273 0.191000 1.00800 ; qtot -0.091 + 274 oh 92 SLV O 274 -0.383000 16.00000 ; qtot -0.474 + 275 ho 92 SLV H 275 0.191000 1.00800 ; qtot -0.283 + 276 ho 92 SLV H1 276 0.191000 1.00800 ; qtot -0.092 + 277 oh 93 SLV O 277 -0.383000 16.00000 ; qtot -0.475 + 278 ho 93 SLV H 278 0.191000 1.00800 ; qtot -0.284 + 279 ho 93 SLV H1 279 0.191000 1.00800 ; qtot -0.093 + 280 oh 94 SLV O 280 -0.383000 16.00000 ; qtot -0.476 + 281 ho 94 SLV H 281 0.191000 1.00800 ; qtot -0.285 + 282 ho 94 SLV H1 282 0.191000 1.00800 ; qtot -0.094 + 283 oh 95 SLV O 283 -0.383000 16.00000 ; qtot -0.477 + 284 ho 95 SLV H 284 0.191000 1.00800 ; qtot -0.286 + 285 ho 95 SLV H1 285 0.191000 1.00800 ; qtot -0.095 + 286 oh 96 SLV O 286 -0.383000 16.00000 ; qtot -0.478 + 287 ho 96 SLV H 287 0.191000 1.00800 ; qtot -0.287 + 288 ho 96 SLV H1 288 0.191000 1.00800 ; qtot -0.096 + 289 oh 97 SLV O 289 -0.383000 16.00000 ; qtot -0.479 + 290 ho 97 SLV H 290 0.191000 1.00800 ; qtot -0.288 + 291 ho 97 SLV H1 291 0.191000 1.00800 ; qtot -0.097 + 292 oh 98 SLV O 292 -0.383000 16.00000 ; qtot -0.480 + 293 ho 98 SLV H 293 0.191000 1.00800 ; qtot -0.289 + 294 ho 98 SLV H1 294 0.191000 1.00800 ; qtot -0.098 + 295 oh 99 SLV O 295 -0.383000 16.00000 ; qtot -0.481 + 296 ho 99 SLV H 296 0.191000 1.00800 ; qtot -0.290 + 297 ho 99 SLV H1 297 0.191000 1.00800 ; qtot -0.099 + 298 oh 100 SLV O 298 -0.383000 16.00000 ; qtot -0.482 + 299 ho 100 SLV H 299 0.191000 1.00800 ; qtot -0.291 + 300 ho 100 SLV H1 300 0.191000 1.00800 ; qtot -0.100 + 301 c2 101 URA C 301 0.353000 12.01000 ; qtot 0.253 + 302 o 101 URA O 302 -0.400000 16.00000 ; qtot -0.147 + 303 n 101 URA N 303 -0.395945 14.01000 ; qtot -0.543 + 304 n 101 URA N1 304 -0.395945 14.01000 ; qtot -0.939 + 305 hn 101 URA H 305 0.212500 1.00800 ; qtot -0.726 + 306 hn 101 URA H1 306 0.212500 1.00800 ; qtot -0.514 + 307 hn 101 URA H2 307 0.212500 1.00800 ; qtot -0.301 + 308 hn 101 URA H3 308 0.212500 1.00800 ; qtot -0.089 + 309 c2 102 URA C 309 0.353000 12.01000 ; qtot 0.264 + 310 o 102 URA O 310 -0.400000 16.00000 ; qtot -0.136 + 311 n 102 URA N 311 -0.395945 14.01000 ; qtot -0.532 + 312 n 102 URA N1 312 -0.395945 14.01000 ; qtot -0.928 + 313 hn 102 URA H 313 0.212500 1.00800 ; qtot -0.715 + 314 hn 102 URA H1 314 0.212500 1.00800 ; qtot -0.503 + 315 hn 102 URA H2 315 0.212500 1.00800 ; qtot -0.290 + 316 hn 102 URA H3 316 0.212500 1.00800 ; qtot -0.078 + 317 c2 103 URA C 317 0.353000 12.01000 ; qtot 0.275 + 318 o 103 URA O 318 -0.400000 16.00000 ; qtot -0.125 + 319 n 103 URA N 319 -0.395945 14.01000 ; qtot -0.521 + 320 n 103 URA N1 320 -0.395945 14.01000 ; qtot -0.917 + 321 hn 103 URA H 321 0.212500 1.00800 ; qtot -0.704 + 322 hn 103 URA H1 322 0.212500 1.00800 ; qtot -0.492 + 323 hn 103 URA H2 323 0.212500 1.00800 ; qtot -0.279 + 324 hn 103 URA H3 324 0.212500 1.00800 ; qtot -0.067 + 325 c2 104 URA C 325 0.353000 12.01000 ; qtot 0.286 + 326 o 104 URA O 326 -0.400000 16.00000 ; qtot -0.114 + 327 n 104 URA N 327 -0.395945 14.01000 ; qtot -0.510 + 328 n 104 URA N1 328 -0.395945 14.01000 ; qtot -0.906 + 329 hn 104 URA H 329 0.212500 1.00800 ; qtot -0.693 + 330 hn 104 URA H1 330 0.212500 1.00800 ; qtot -0.481 + 331 hn 104 URA H2 331 0.212500 1.00800 ; qtot -0.268 + 332 hn 104 URA H3 332 0.212500 1.00800 ; qtot -0.056 + 333 c2 105 URA C 333 0.353000 12.01000 ; qtot 0.297 + 334 o 105 URA O 334 -0.400000 16.00000 ; qtot -0.103 + 335 n 105 URA N 335 -0.395945 14.01000 ; qtot -0.499 + 336 n 105 URA N1 336 -0.395945 14.01000 ; qtot -0.894 + 337 hn 105 URA H 337 0.212500 1.00800 ; qtot -0.682 + 338 hn 105 URA H1 338 0.212500 1.00800 ; qtot -0.469 + 339 hn 105 URA H2 339 0.212500 1.00800 ; qtot -0.257 + 340 hn 105 URA H3 340 0.212500 1.00800 ; qtot -0.044 + 341 c2 106 URA C 341 0.353000 12.01000 ; qtot 0.309 + 342 o 106 URA O 342 -0.400000 16.00000 ; qtot -0.091 + 343 n 106 URA N 343 -0.395945 14.01000 ; qtot -0.487 + 344 n 106 URA N1 344 -0.395945 14.01000 ; qtot -0.883 + 345 hn 106 URA H 345 0.212500 1.00800 ; qtot -0.671 + 346 hn 106 URA H1 346 0.212500 1.00800 ; qtot -0.458 + 347 hn 106 URA H2 347 0.212500 1.00800 ; qtot -0.246 + 348 hn 106 URA H3 348 0.212500 1.00800 ; qtot -0.033 + 349 c2 107 URA C 349 0.353000 12.01000 ; qtot 0.320 + 350 o 107 URA O 350 -0.400000 16.00000 ; qtot -0.080 + 351 n 107 URA N 351 -0.395945 14.01000 ; qtot -0.476 + 352 n 107 URA N1 352 -0.395945 14.01000 ; qtot -0.872 + 353 hn 107 URA H 353 0.212500 1.00800 ; qtot -0.660 + 354 hn 107 URA H1 354 0.212500 1.00800 ; qtot -0.447 + 355 hn 107 URA H2 355 0.212500 1.00800 ; qtot -0.235 + 356 hn 107 URA H3 356 0.212500 1.00800 ; qtot -0.022 + 357 c2 108 URA C 357 0.353000 12.01000 ; qtot 0.331 + 358 o 108 URA O 358 -0.400000 16.00000 ; qtot -0.069 + 359 n 108 URA N 359 -0.395945 14.01000 ; qtot -0.465 + 360 n 108 URA N1 360 -0.395945 14.01000 ; qtot -0.861 + 361 hn 108 URA H 361 0.212500 1.00800 ; qtot -0.649 + 362 hn 108 URA H1 362 0.212500 1.00800 ; qtot -0.436 + 363 hn 108 URA H2 363 0.212500 1.00800 ; qtot -0.224 + 364 hn 108 URA H3 364 0.212500 1.00800 ; qtot -0.011 + 365 c2 109 URA C 365 0.353000 12.01000 ; qtot 0.342 + 366 o 109 URA O 366 -0.400000 16.00000 ; qtot -0.058 + 367 n 109 URA N 367 -0.395945 14.01000 ; qtot -0.454 + 368 n 109 URA N1 368 -0.395945 14.01000 ; qtot -0.850 + 369 hn 109 URA H 369 0.212500 1.00800 ; qtot -0.638 + 370 hn 109 URA H1 370 0.212500 1.00800 ; qtot -0.425 + 371 hn 109 URA H2 371 0.212500 1.00800 ; qtot -0.213 + 372 hn 109 URA H3 372 0.212500 1.00800 ; qtot -0.000 + 373 n3 110 AMK N 373 -0.396000 14.01000 ; qtot -0.396 + 374 hn 110 AMK H 374 0.132000 1.00800 ; qtot -0.264 + 375 hn 110 AMK H1 375 0.132000 1.00800 ; qtot -0.132 + 376 hn 110 AMK H2 376 0.132000 1.00800 ; qtot -0.000 + 377 n3 111 AMK N 377 -0.396000 14.01000 ; qtot -0.396 + 378 hn 111 AMK H 378 0.132000 1.00800 ; qtot -0.264 + 379 hn 111 AMK H1 379 0.132000 1.00800 ; qtot -0.132 + 380 hn 111 AMK H2 380 0.132000 1.00800 ; qtot -0.000 + 381 n3 112 AMK N 381 -0.396000 14.01000 ; qtot -0.396 + 382 hn 112 AMK H 382 0.132000 1.00800 ; qtot -0.264 + 383 hn 112 AMK H1 383 0.132000 1.00800 ; qtot -0.132 + 384 hn 112 AMK H2 384 0.132000 1.00800 ; qtot -0.000 + 385 n3 113 AMK N 385 -0.396000 14.01000 ; qtot -0.396 + 386 hn 113 AMK H 386 0.132000 1.00800 ; qtot -0.264 + 387 hn 113 AMK H1 387 0.132000 1.00800 ; qtot -0.132 + 388 hn 113 AMK H2 388 0.132000 1.00800 ; qtot -0.000 + 389 n3 114 AMK N 389 -0.396000 14.01000 ; qtot -0.396 + 390 hn 114 AMK H 390 0.132000 1.00800 ; qtot -0.264 + 391 hn 114 AMK H1 391 0.132000 1.00800 ; qtot -0.132 + 392 hn 114 AMK H2 392 0.132000 1.00800 ; qtot -0.000 + 393 n3 115 AMK N 393 -0.396000 14.01000 ; qtot -0.396 + 394 hn 115 AMK H 394 0.132000 1.00800 ; qtot -0.264 + 395 hn 115 AMK H1 395 0.132000 1.00800 ; qtot -0.132 + 396 hn 115 AMK H2 396 0.132000 1.00800 ; qtot -0.000 + 397 n3 116 AMK N 397 -0.396000 14.01000 ; qtot -0.396 + 398 hn 116 AMK H 398 0.132000 1.00800 ; qtot -0.264 + 399 hn 116 AMK H1 399 0.132000 1.00800 ; qtot -0.132 + 400 hn 116 AMK H2 400 0.132000 1.00800 ; qtot -0.000 + 401 n3 117 AMK N 401 -0.396000 14.01000 ; qtot -0.396 + 402 hn 117 AMK H 402 0.132000 1.00800 ; qtot -0.264 + 403 hn 117 AMK H1 403 0.132000 1.00800 ; qtot -0.132 + 404 hn 117 AMK H2 404 0.132000 1.00800 ; qtot -0.000 + 405 n3 118 AMK N 405 -0.396000 14.01000 ; qtot -0.396 + 406 hn 118 AMK H 406 0.132000 1.00800 ; qtot -0.264 + 407 hn 118 AMK H1 407 0.132000 1.00800 ; qtot -0.132 + 408 hn 118 AMK H2 408 0.132000 1.00800 ; qtot -0.000 + 409 n3 119 AMK N 409 -0.396000 14.01000 ; qtot -0.396 + 410 hn 119 AMK H 410 0.132000 1.00800 ; qtot -0.264 + 411 hn 119 AMK H1 411 0.132000 1.00800 ; qtot -0.132 + 412 hn 119 AMK H2 412 0.132000 1.00800 ; qtot -0.000 + 413 n3 120 AMK N 413 -0.396000 14.01000 ; qtot -0.396 + 414 hn 120 AMK H 414 0.132000 1.00800 ; qtot -0.264 + 415 hn 120 AMK H1 415 0.132000 1.00800 ; qtot -0.132 + 416 hn 120 AMK H2 416 0.132000 1.00800 ; qtot -0.000 + 417 n3 121 AMK N 417 -0.396000 14.01000 ; qtot -0.396 + 418 hn 121 AMK H 418 0.132000 1.00800 ; qtot -0.264 + 419 hn 121 AMK H1 419 0.132000 1.00800 ; qtot -0.132 + 420 hn 121 AMK H2 420 0.132000 1.00800 ; qtot -0.000 + 421 n3 122 AMK N 421 -0.396000 14.01000 ; qtot -0.396 + 422 hn 122 AMK H 422 0.132000 1.00800 ; qtot -0.264 + 423 hn 122 AMK H1 423 0.132000 1.00800 ; qtot -0.132 + 424 hn 122 AMK H2 424 0.132000 1.00800 ; qtot -0.000 + 425 n3 123 AMK N 425 -0.396000 14.01000 ; qtot -0.396 + 426 hn 123 AMK H 426 0.132000 1.00800 ; qtot -0.264 + 427 hn 123 AMK H1 427 0.132000 1.00800 ; qtot -0.132 + 428 hn 123 AMK H2 428 0.132000 1.00800 ; qtot -0.000 + 429 n3 124 AMK N 429 -0.396000 14.01000 ; qtot -0.396 + 430 hn 124 AMK H 430 0.132000 1.00800 ; qtot -0.264 + 431 hn 124 AMK H1 431 0.132000 1.00800 ; qtot -0.132 + 432 hn 124 AMK H2 432 0.132000 1.00800 ; qtot -0.000 + +[ bonds ] +; ai aj funct r k + 1 2 1 9.7300e-02 3.1079e+05 ; O - H + 1 3 1 9.7300e-02 3.1079e+05 ; O - H1 + 4 5 1 9.7300e-02 3.1079e+05 ; O - H + 4 6 1 9.7300e-02 3.1079e+05 ; O - H1 + 7 8 1 9.7300e-02 3.1079e+05 ; O - H + 7 9 1 9.7300e-02 3.1079e+05 ; O - H1 + 10 11 1 9.7300e-02 3.1079e+05 ; O - H + 10 12 1 9.7300e-02 3.1079e+05 ; O - H1 + 13 14 1 9.7300e-02 3.1079e+05 ; O - H + 13 15 1 9.7300e-02 3.1079e+05 ; O - H1 + 16 17 1 9.7300e-02 3.1079e+05 ; O - H + 16 18 1 9.7300e-02 3.1079e+05 ; O - H1 + 19 20 1 9.7300e-02 3.1079e+05 ; O - H + 19 21 1 9.7300e-02 3.1079e+05 ; O - H1 + 22 23 1 9.7300e-02 3.1079e+05 ; O - H + 22 24 1 9.7300e-02 3.1079e+05 ; O - H1 + 25 26 1 9.7300e-02 3.1079e+05 ; O - H + 25 27 1 9.7300e-02 3.1079e+05 ; O - H1 + 28 29 1 9.7300e-02 3.1079e+05 ; O - H + 28 30 1 9.7300e-02 3.1079e+05 ; O - H1 + 31 32 1 9.7300e-02 3.1079e+05 ; O - H + 31 33 1 9.7300e-02 3.1079e+05 ; O - H1 + 34 35 1 9.7300e-02 3.1079e+05 ; O - H + 34 36 1 9.7300e-02 3.1079e+05 ; O - H1 + 37 38 1 9.7300e-02 3.1079e+05 ; O - H + 37 39 1 9.7300e-02 3.1079e+05 ; O - H1 + 40 41 1 9.7300e-02 3.1079e+05 ; O - H + 40 42 1 9.7300e-02 3.1079e+05 ; O - H1 + 43 44 1 9.7300e-02 3.1079e+05 ; O - H + 43 45 1 9.7300e-02 3.1079e+05 ; O - H1 + 46 47 1 9.7300e-02 3.1079e+05 ; O - H + 46 48 1 9.7300e-02 3.1079e+05 ; O - H1 + 49 50 1 9.7300e-02 3.1079e+05 ; O - H + 49 51 1 9.7300e-02 3.1079e+05 ; O - H1 + 52 53 1 9.7300e-02 3.1079e+05 ; O - H + 52 54 1 9.7300e-02 3.1079e+05 ; O - H1 + 55 56 1 9.7300e-02 3.1079e+05 ; O - H + 55 57 1 9.7300e-02 3.1079e+05 ; O - H1 + 58 59 1 9.7300e-02 3.1079e+05 ; O - H + 58 60 1 9.7300e-02 3.1079e+05 ; O - H1 + 61 62 1 9.7300e-02 3.1079e+05 ; O - H + 61 63 1 9.7300e-02 3.1079e+05 ; O - H1 + 64 65 1 9.7300e-02 3.1079e+05 ; O - H + 64 66 1 9.7300e-02 3.1079e+05 ; O - H1 + 67 68 1 9.7300e-02 3.1079e+05 ; O - H + 67 69 1 9.7300e-02 3.1079e+05 ; O - H1 + 70 71 1 9.7300e-02 3.1079e+05 ; O - H + 70 72 1 9.7300e-02 3.1079e+05 ; O - H1 + 73 74 1 9.7300e-02 3.1079e+05 ; O - H + 73 75 1 9.7300e-02 3.1079e+05 ; O - H1 + 76 77 1 9.7300e-02 3.1079e+05 ; O - H + 76 78 1 9.7300e-02 3.1079e+05 ; O - H1 + 79 80 1 9.7300e-02 3.1079e+05 ; O - H + 79 81 1 9.7300e-02 3.1079e+05 ; O - H1 + 82 83 1 9.7300e-02 3.1079e+05 ; O - H + 82 84 1 9.7300e-02 3.1079e+05 ; O - H1 + 85 86 1 9.7300e-02 3.1079e+05 ; O - H + 85 87 1 9.7300e-02 3.1079e+05 ; O - H1 + 88 89 1 9.7300e-02 3.1079e+05 ; O - H + 88 90 1 9.7300e-02 3.1079e+05 ; O - H1 + 91 92 1 9.7300e-02 3.1079e+05 ; O - H + 91 93 1 9.7300e-02 3.1079e+05 ; O - H1 + 94 95 1 9.7300e-02 3.1079e+05 ; O - H + 94 96 1 9.7300e-02 3.1079e+05 ; O - H1 + 97 98 1 9.7300e-02 3.1079e+05 ; O - H + 97 99 1 9.7300e-02 3.1079e+05 ; O - H1 + 100 101 1 9.7300e-02 3.1079e+05 ; O - H + 100 102 1 9.7300e-02 3.1079e+05 ; O - H1 + 103 104 1 9.7300e-02 3.1079e+05 ; O - H + 103 105 1 9.7300e-02 3.1079e+05 ; O - H1 + 106 107 1 9.7300e-02 3.1079e+05 ; O - H + 106 108 1 9.7300e-02 3.1079e+05 ; O - H1 + 109 110 1 9.7300e-02 3.1079e+05 ; O - H + 109 111 1 9.7300e-02 3.1079e+05 ; O - H1 + 112 113 1 9.7300e-02 3.1079e+05 ; O - H + 112 114 1 9.7300e-02 3.1079e+05 ; O - H1 + 115 116 1 9.7300e-02 3.1079e+05 ; O - H + 115 117 1 9.7300e-02 3.1079e+05 ; O - H1 + 118 119 1 9.7300e-02 3.1079e+05 ; O - H + 118 120 1 9.7300e-02 3.1079e+05 ; O - H1 + 121 122 1 9.7300e-02 3.1079e+05 ; O - H + 121 123 1 9.7300e-02 3.1079e+05 ; O - H1 + 124 125 1 9.7300e-02 3.1079e+05 ; O - H + 124 126 1 9.7300e-02 3.1079e+05 ; O - H1 + 127 128 1 9.7300e-02 3.1079e+05 ; O - H + 127 129 1 9.7300e-02 3.1079e+05 ; O - H1 + 130 131 1 9.7300e-02 3.1079e+05 ; O - H + 130 132 1 9.7300e-02 3.1079e+05 ; O - H1 + 133 134 1 9.7300e-02 3.1079e+05 ; O - H + 133 135 1 9.7300e-02 3.1079e+05 ; O - H1 + 136 137 1 9.7300e-02 3.1079e+05 ; O - H + 136 138 1 9.7300e-02 3.1079e+05 ; O - H1 + 139 140 1 9.7300e-02 3.1079e+05 ; O - H + 139 141 1 9.7300e-02 3.1079e+05 ; O - H1 + 142 143 1 9.7300e-02 3.1079e+05 ; O - H + 142 144 1 9.7300e-02 3.1079e+05 ; O - H1 + 145 146 1 9.7300e-02 3.1079e+05 ; O - H + 145 147 1 9.7300e-02 3.1079e+05 ; O - H1 + 148 149 1 9.7300e-02 3.1079e+05 ; O - H + 148 150 1 9.7300e-02 3.1079e+05 ; O - H1 + 151 152 1 9.7300e-02 3.1079e+05 ; O - H + 151 153 1 9.7300e-02 3.1079e+05 ; O - H1 + 154 155 1 9.7300e-02 3.1079e+05 ; O - H + 154 156 1 9.7300e-02 3.1079e+05 ; O - H1 + 157 158 1 9.7300e-02 3.1079e+05 ; O - H + 157 159 1 9.7300e-02 3.1079e+05 ; O - H1 + 160 161 1 9.7300e-02 3.1079e+05 ; O - H + 160 162 1 9.7300e-02 3.1079e+05 ; O - H1 + 163 164 1 9.7300e-02 3.1079e+05 ; O - H + 163 165 1 9.7300e-02 3.1079e+05 ; O - H1 + 166 167 1 9.7300e-02 3.1079e+05 ; O - H + 166 168 1 9.7300e-02 3.1079e+05 ; O - H1 + 169 170 1 9.7300e-02 3.1079e+05 ; O - H + 169 171 1 9.7300e-02 3.1079e+05 ; O - H1 + 172 173 1 9.7300e-02 3.1079e+05 ; O - H + 172 174 1 9.7300e-02 3.1079e+05 ; O - H1 + 175 176 1 9.7300e-02 3.1079e+05 ; O - H + 175 177 1 9.7300e-02 3.1079e+05 ; O - H1 + 178 179 1 9.7300e-02 3.1079e+05 ; O - H + 178 180 1 9.7300e-02 3.1079e+05 ; O - H1 + 181 182 1 9.7300e-02 3.1079e+05 ; O - H + 181 183 1 9.7300e-02 3.1079e+05 ; O - H1 + 184 185 1 9.7300e-02 3.1079e+05 ; O - H + 184 186 1 9.7300e-02 3.1079e+05 ; O - H1 + 187 188 1 9.7300e-02 3.1079e+05 ; O - H + 187 189 1 9.7300e-02 3.1079e+05 ; O - H1 + 190 191 1 9.7300e-02 3.1079e+05 ; O - H + 190 192 1 9.7300e-02 3.1079e+05 ; O - H1 + 193 194 1 9.7300e-02 3.1079e+05 ; O - H + 193 195 1 9.7300e-02 3.1079e+05 ; O - H1 + 196 197 1 9.7300e-02 3.1079e+05 ; O - H + 196 198 1 9.7300e-02 3.1079e+05 ; O - H1 + 199 200 1 9.7300e-02 3.1079e+05 ; O - H + 199 201 1 9.7300e-02 3.1079e+05 ; O - H1 + 202 203 1 9.7300e-02 3.1079e+05 ; O - H + 202 204 1 9.7300e-02 3.1079e+05 ; O - H1 + 205 206 1 9.7300e-02 3.1079e+05 ; O - H + 205 207 1 9.7300e-02 3.1079e+05 ; O - H1 + 208 209 1 9.7300e-02 3.1079e+05 ; O - H + 208 210 1 9.7300e-02 3.1079e+05 ; O - H1 + 211 212 1 9.7300e-02 3.1079e+05 ; O - H + 211 213 1 9.7300e-02 3.1079e+05 ; O - H1 + 214 215 1 9.7300e-02 3.1079e+05 ; O - H + 214 216 1 9.7300e-02 3.1079e+05 ; O - H1 + 217 218 1 9.7300e-02 3.1079e+05 ; O - H + 217 219 1 9.7300e-02 3.1079e+05 ; O - H1 + 220 221 1 9.7300e-02 3.1079e+05 ; O - H + 220 222 1 9.7300e-02 3.1079e+05 ; O - H1 + 223 224 1 9.7300e-02 3.1079e+05 ; O - H + 223 225 1 9.7300e-02 3.1079e+05 ; O - H1 + 226 227 1 9.7300e-02 3.1079e+05 ; O - H + 226 228 1 9.7300e-02 3.1079e+05 ; O - H1 + 229 230 1 9.7300e-02 3.1079e+05 ; O - H + 229 231 1 9.7300e-02 3.1079e+05 ; O - H1 + 232 233 1 9.7300e-02 3.1079e+05 ; O - H + 232 234 1 9.7300e-02 3.1079e+05 ; O - H1 + 235 236 1 9.7300e-02 3.1079e+05 ; O - H + 235 237 1 9.7300e-02 3.1079e+05 ; O - H1 + 238 239 1 9.7300e-02 3.1079e+05 ; O - H + 238 240 1 9.7300e-02 3.1079e+05 ; O - H1 + 241 242 1 9.7300e-02 3.1079e+05 ; O - H + 241 243 1 9.7300e-02 3.1079e+05 ; O - H1 + 244 245 1 9.7300e-02 3.1079e+05 ; O - H + 244 246 1 9.7300e-02 3.1079e+05 ; O - H1 + 247 248 1 9.7300e-02 3.1079e+05 ; O - H + 247 249 1 9.7300e-02 3.1079e+05 ; O - H1 + 250 251 1 9.7300e-02 3.1079e+05 ; O - H + 250 252 1 9.7300e-02 3.1079e+05 ; O - H1 + 253 254 1 9.7300e-02 3.1079e+05 ; O - H + 253 255 1 9.7300e-02 3.1079e+05 ; O - H1 + 256 257 1 9.7300e-02 3.1079e+05 ; O - H + 256 258 1 9.7300e-02 3.1079e+05 ; O - H1 + 259 260 1 9.7300e-02 3.1079e+05 ; O - H + 259 261 1 9.7300e-02 3.1079e+05 ; O - H1 + 262 263 1 9.7300e-02 3.1079e+05 ; O - H + 262 264 1 9.7300e-02 3.1079e+05 ; O - H1 + 265 266 1 9.7300e-02 3.1079e+05 ; O - H + 265 267 1 9.7300e-02 3.1079e+05 ; O - H1 + 268 269 1 9.7300e-02 3.1079e+05 ; O - H + 268 270 1 9.7300e-02 3.1079e+05 ; O - H1 + 271 272 1 9.7300e-02 3.1079e+05 ; O - H + 271 273 1 9.7300e-02 3.1079e+05 ; O - H1 + 274 275 1 9.7300e-02 3.1079e+05 ; O - H + 274 276 1 9.7300e-02 3.1079e+05 ; O - H1 + 277 278 1 9.7300e-02 3.1079e+05 ; O - H + 277 279 1 9.7300e-02 3.1079e+05 ; O - H1 + 280 281 1 9.7300e-02 3.1079e+05 ; O - H + 280 282 1 9.7300e-02 3.1079e+05 ; O - H1 + 283 284 1 9.7300e-02 3.1079e+05 ; O - H + 283 285 1 9.7300e-02 3.1079e+05 ; O - H1 + 286 287 1 9.7300e-02 3.1079e+05 ; O - H + 286 288 1 9.7300e-02 3.1079e+05 ; O - H1 + 289 290 1 9.7300e-02 3.1079e+05 ; O - H + 289 291 1 9.7300e-02 3.1079e+05 ; O - H1 + 292 293 1 9.7300e-02 3.1079e+05 ; O - H + 292 294 1 9.7300e-02 3.1079e+05 ; O - H1 + 295 296 1 9.7300e-02 3.1079e+05 ; O - H + 295 297 1 9.7300e-02 3.1079e+05 ; O - H1 + 298 299 1 9.7300e-02 3.1079e+05 ; O - H + 298 300 1 9.7300e-02 3.1079e+05 ; O - H1 + 301 302 1 1.2247e-01 5.2124e+05 ; C - O + 301 303 1 1.3994e-01 3.3480e+05 ; C - N + 301 304 1 1.3994e-01 3.3480e+05 ; C - N1 + 303 305 1 1.0129e-01 3.3740e+05 ; N - H + 303 306 1 1.0129e-01 3.3740e+05 ; N - H1 + 304 307 1 1.0129e-01 3.3740e+05 ; N1 - H2 + 304 308 1 1.0129e-01 3.3740e+05 ; N1 - H3 + 309 310 1 1.2247e-01 5.2124e+05 ; C - O + 309 311 1 1.3994e-01 3.3480e+05 ; C - N + 309 312 1 1.3994e-01 3.3480e+05 ; C - N1 + 311 313 1 1.0129e-01 3.3740e+05 ; N - H + 311 314 1 1.0129e-01 3.3740e+05 ; N - H1 + 312 315 1 1.0129e-01 3.3740e+05 ; N1 - H2 + 312 316 1 1.0129e-01 3.3740e+05 ; N1 - H3 + 317 318 1 1.2247e-01 5.2124e+05 ; C - O + 317 319 1 1.3994e-01 3.3480e+05 ; C - N + 317 320 1 1.3994e-01 3.3480e+05 ; C - N1 + 319 321 1 1.0129e-01 3.3740e+05 ; N - H + 319 322 1 1.0129e-01 3.3740e+05 ; N - H1 + 320 323 1 1.0129e-01 3.3740e+05 ; N1 - H2 + 320 324 1 1.0129e-01 3.3740e+05 ; N1 - H3 + 325 326 1 1.2247e-01 5.2124e+05 ; C - O + 325 327 1 1.3994e-01 3.3480e+05 ; C - N + 325 328 1 1.3994e-01 3.3480e+05 ; C - N1 + 327 329 1 1.0129e-01 3.3740e+05 ; N - H + 327 330 1 1.0129e-01 3.3740e+05 ; N - H1 + 328 331 1 1.0129e-01 3.3740e+05 ; N1 - H2 + 328 332 1 1.0129e-01 3.3740e+05 ; N1 - H3 + 333 334 1 1.2247e-01 5.2124e+05 ; C - O + 333 335 1 1.3994e-01 3.3480e+05 ; C - N + 333 336 1 1.3994e-01 3.3480e+05 ; C - N1 + 335 337 1 1.0129e-01 3.3740e+05 ; N - H + 335 338 1 1.0129e-01 3.3740e+05 ; N - H1 + 336 339 1 1.0129e-01 3.3740e+05 ; N1 - H2 + 336 340 1 1.0129e-01 3.3740e+05 ; N1 - H3 + 341 342 1 1.2247e-01 5.2124e+05 ; C - O + 341 343 1 1.3994e-01 3.3480e+05 ; C - N + 341 344 1 1.3994e-01 3.3480e+05 ; C - N1 + 343 345 1 1.0129e-01 3.3740e+05 ; N - H + 343 346 1 1.0129e-01 3.3740e+05 ; N - H1 + 344 347 1 1.0129e-01 3.3740e+05 ; N1 - H2 + 344 348 1 1.0129e-01 3.3740e+05 ; N1 - H3 + 349 350 1 1.2247e-01 5.2124e+05 ; C - O + 349 351 1 1.3994e-01 3.3480e+05 ; C - N + 349 352 1 1.3994e-01 3.3480e+05 ; C - N1 + 351 353 1 1.0129e-01 3.3740e+05 ; N - H + 351 354 1 1.0129e-01 3.3740e+05 ; N - H1 + 352 355 1 1.0129e-01 3.3740e+05 ; N1 - H2 + 352 356 1 1.0129e-01 3.3740e+05 ; N1 - H3 + 357 358 1 1.2247e-01 5.2124e+05 ; C - O + 357 359 1 1.3994e-01 3.3480e+05 ; C - N + 357 360 1 1.3994e-01 3.3480e+05 ; C - N1 + 359 361 1 1.0129e-01 3.3740e+05 ; N - H + 359 362 1 1.0129e-01 3.3740e+05 ; N - H1 + 360 363 1 1.0129e-01 3.3740e+05 ; N1 - H2 + 360 364 1 1.0129e-01 3.3740e+05 ; N1 - H3 + 365 366 1 1.2247e-01 5.2124e+05 ; C - O + 365 367 1 1.3994e-01 3.3480e+05 ; C - N + 365 368 1 1.3994e-01 3.3480e+05 ; C - N1 + 367 369 1 1.0129e-01 3.3740e+05 ; N - H + 367 370 1 1.0129e-01 3.3740e+05 ; N - H1 + 368 371 1 1.0129e-01 3.3740e+05 ; N1 - H2 + 368 372 1 1.0129e-01 3.3740e+05 ; N1 - H3 + 373 374 1 1.0190e-01 3.2836e+05 ; N - H + 373 375 1 1.0190e-01 3.2836e+05 ; N - H1 + 373 376 1 1.0190e-01 3.2836e+05 ; N - H2 + 377 378 1 1.0190e-01 3.2836e+05 ; N - H + 377 379 1 1.0190e-01 3.2836e+05 ; N - H1 + 377 380 1 1.0190e-01 3.2836e+05 ; N - H2 + 381 382 1 1.0190e-01 3.2836e+05 ; N - H + 381 383 1 1.0190e-01 3.2836e+05 ; N - H1 + 381 384 1 1.0190e-01 3.2836e+05 ; N - H2 + 385 386 1 1.0190e-01 3.2836e+05 ; N - H + 385 387 1 1.0190e-01 3.2836e+05 ; N - H1 + 385 388 1 1.0190e-01 3.2836e+05 ; N - H2 + 389 390 1 1.0190e-01 3.2836e+05 ; N - H + 389 391 1 1.0190e-01 3.2836e+05 ; N - H1 + 389 392 1 1.0190e-01 3.2836e+05 ; N - H2 + 393 394 1 1.0190e-01 3.2836e+05 ; N - H + 393 395 1 1.0190e-01 3.2836e+05 ; N - H1 + 393 396 1 1.0190e-01 3.2836e+05 ; N - H2 + 397 398 1 1.0190e-01 3.2836e+05 ; N - H + 397 399 1 1.0190e-01 3.2836e+05 ; N - H1 + 397 400 1 1.0190e-01 3.2836e+05 ; N - H2 + 401 402 1 1.0190e-01 3.2836e+05 ; N - H + 401 403 1 1.0190e-01 3.2836e+05 ; N - H1 + 401 404 1 1.0190e-01 3.2836e+05 ; N - H2 + 405 406 1 1.0190e-01 3.2836e+05 ; N - H + 405 407 1 1.0190e-01 3.2836e+05 ; N - H1 + 405 408 1 1.0190e-01 3.2836e+05 ; N - H2 + 409 410 1 1.0190e-01 3.2836e+05 ; N - H + 409 411 1 1.0190e-01 3.2836e+05 ; N - H1 + 409 412 1 1.0190e-01 3.2836e+05 ; N - H2 + 413 414 1 1.0190e-01 3.2836e+05 ; N - H + 413 415 1 1.0190e-01 3.2836e+05 ; N - H1 + 413 416 1 1.0190e-01 3.2836e+05 ; N - H2 + 417 418 1 1.0190e-01 3.2836e+05 ; N - H + 417 419 1 1.0190e-01 3.2836e+05 ; N - H1 + 417 420 1 1.0190e-01 3.2836e+05 ; N - H2 + 421 422 1 1.0190e-01 3.2836e+05 ; N - H + 421 423 1 1.0190e-01 3.2836e+05 ; N - H1 + 421 424 1 1.0190e-01 3.2836e+05 ; N - H2 + 425 426 1 1.0190e-01 3.2836e+05 ; N - H + 425 427 1 1.0190e-01 3.2836e+05 ; N - H1 + 425 428 1 1.0190e-01 3.2836e+05 ; N - H2 + 429 430 1 1.0190e-01 3.2836e+05 ; N - H + 429 431 1 1.0190e-01 3.2836e+05 ; N - H1 + 429 432 1 1.0190e-01 3.2836e+05 ; N - H2 + +[ pairs ] +; ai aj funct + 302 305 1 ; O - H + 302 306 1 ; O - H1 + 302 307 1 ; O - H2 + 302 308 1 ; O - H3 + 303 307 1 ; N - H2 + 303 308 1 ; N - H3 + 304 305 1 ; N1 - H + 304 306 1 ; N1 - H1 + 310 313 1 ; O - H + 310 314 1 ; O - H1 + 310 315 1 ; O - H2 + 310 316 1 ; O - H3 + 311 315 1 ; N - H2 + 311 316 1 ; N - H3 + 312 313 1 ; N1 - H + 312 314 1 ; N1 - H1 + 318 321 1 ; O - H + 318 322 1 ; O - H1 + 318 323 1 ; O - H2 + 318 324 1 ; O - H3 + 319 323 1 ; N - H2 + 319 324 1 ; N - H3 + 320 321 1 ; N1 - H + 320 322 1 ; N1 - H1 + 326 329 1 ; O - H + 326 330 1 ; O - H1 + 326 331 1 ; O - H2 + 326 332 1 ; O - H3 + 327 331 1 ; N - H2 + 327 332 1 ; N - H3 + 328 329 1 ; N1 - H + 328 330 1 ; N1 - H1 + 334 337 1 ; O - H + 334 338 1 ; O - H1 + 334 339 1 ; O - H2 + 334 340 1 ; O - H3 + 335 339 1 ; N - H2 + 335 340 1 ; N - H3 + 336 337 1 ; N1 - H + 336 338 1 ; N1 - H1 + 342 345 1 ; O - H + 342 346 1 ; O - H1 + 342 347 1 ; O - H2 + 342 348 1 ; O - H3 + 343 347 1 ; N - H2 + 343 348 1 ; N - H3 + 344 345 1 ; N1 - H + 344 346 1 ; N1 - H1 + 350 353 1 ; O - H + 350 354 1 ; O - H1 + 350 355 1 ; O - H2 + 350 356 1 ; O - H3 + 351 355 1 ; N - H2 + 351 356 1 ; N - H3 + 352 353 1 ; N1 - H + 352 354 1 ; N1 - H1 + 358 361 1 ; O - H + 358 362 1 ; O - H1 + 358 363 1 ; O - H2 + 358 364 1 ; O - H3 + 359 363 1 ; N - H2 + 359 364 1 ; N - H3 + 360 361 1 ; N1 - H + 360 362 1 ; N1 - H1 + 366 369 1 ; O - H + 366 370 1 ; O - H1 + 366 371 1 ; O - H2 + 366 372 1 ; O - H3 + 367 371 1 ; N - H2 + 367 372 1 ; N - H3 + 368 369 1 ; N1 - H + 368 370 1 ; N1 - H1 + +[ angles ] +; ai aj ak funct theta cth + 2 1 3 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 5 4 6 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 8 7 9 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 11 10 12 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 14 13 15 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 17 16 18 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 20 19 21 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 23 22 24 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 26 25 27 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 29 28 30 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 32 31 33 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 35 34 36 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 38 37 39 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 41 40 42 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 44 43 45 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 47 46 48 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 50 49 51 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 53 52 54 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 56 55 57 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 59 58 60 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 62 61 63 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 65 64 66 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 68 67 69 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 71 70 72 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 74 73 75 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 77 76 78 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 80 79 81 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 83 82 84 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 86 85 87 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 89 88 90 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 92 91 93 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 95 94 96 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 98 97 99 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 101 100 102 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 104 103 105 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 107 106 108 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 110 109 111 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 113 112 114 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 116 115 117 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 119 118 120 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 122 121 123 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 125 124 126 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 128 127 129 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 131 130 132 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 134 133 135 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 137 136 138 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 140 139 141 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 143 142 144 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 146 145 147 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 149 148 150 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 152 151 153 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 155 154 156 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 158 157 159 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 161 160 162 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 164 163 165 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 167 166 168 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 170 169 171 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 173 172 174 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 176 175 177 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 179 178 180 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 182 181 183 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 185 184 186 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 188 187 189 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 191 190 192 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 194 193 195 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 197 196 198 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 200 199 201 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 203 202 204 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 206 205 207 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 209 208 210 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 212 211 213 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 215 214 216 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 218 217 219 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 221 220 222 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 224 223 225 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 227 226 228 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 230 229 231 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 233 232 234 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 236 235 237 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 239 238 240 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 242 241 243 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 245 244 246 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 248 247 249 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 251 250 252 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 254 253 255 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 257 256 258 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 260 259 261 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 263 262 264 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 266 265 267 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 269 268 270 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 272 271 273 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 275 274 276 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 278 277 279 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 281 280 282 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 284 283 285 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 287 286 288 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 290 289 291 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 293 292 294 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 296 295 297 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 299 298 300 1 1.0649e+02 3.4811e+02 ; H - O - H1 + 301 303 305 1 1.1790e+02 3.9832e+02 ; C - N - H + 301 303 306 1 1.1790e+02 3.9832e+02 ; C - N - H1 + 301 304 307 1 1.1790e+02 3.9832e+02 ; C - N1 - H2 + 301 304 308 1 1.1790e+02 3.9832e+02 ; C - N1 - H3 + 302 301 303 1 1.1746e+02 6.2843e+02 ; O - C - N + 302 301 304 1 1.1746e+02 6.2843e+02 ; O - C - N1 + 303 301 304 1 1.1323e+02 6.0166e+02 ; N - C - N1 + 305 303 306 1 1.1795e+02 3.3137e+02 ; H - N - H1 + 307 304 308 1 1.1795e+02 3.3137e+02 ; H2 - N1 - H3 + 309 311 313 1 1.1790e+02 3.9832e+02 ; C - N - H + 309 311 314 1 1.1790e+02 3.9832e+02 ; C - N - H1 + 309 312 315 1 1.1790e+02 3.9832e+02 ; C - N1 - H2 + 309 312 316 1 1.1790e+02 3.9832e+02 ; C - N1 - H3 + 310 309 311 1 1.1746e+02 6.2843e+02 ; O - C - N + 310 309 312 1 1.1746e+02 6.2843e+02 ; O - C - N1 + 311 309 312 1 1.1323e+02 6.0166e+02 ; N - C - N1 + 313 311 314 1 1.1795e+02 3.3137e+02 ; H - N - H1 + 315 312 316 1 1.1795e+02 3.3137e+02 ; H2 - N1 - H3 + 317 319 321 1 1.1790e+02 3.9832e+02 ; C - N - H + 317 319 322 1 1.1790e+02 3.9832e+02 ; C - N - H1 + 317 320 323 1 1.1790e+02 3.9832e+02 ; C - N1 - H2 + 317 320 324 1 1.1790e+02 3.9832e+02 ; C - N1 - H3 + 318 317 319 1 1.1746e+02 6.2843e+02 ; O - C - N + 318 317 320 1 1.1746e+02 6.2843e+02 ; O - C - N1 + 319 317 320 1 1.1323e+02 6.0166e+02 ; N - C - N1 + 321 319 322 1 1.1795e+02 3.3137e+02 ; H - N - H1 + 323 320 324 1 1.1795e+02 3.3137e+02 ; H2 - N1 - H3 + 325 327 329 1 1.1790e+02 3.9832e+02 ; C - N - H + 325 327 330 1 1.1790e+02 3.9832e+02 ; C - N - H1 + 325 328 331 1 1.1790e+02 3.9832e+02 ; C - N1 - H2 + 325 328 332 1 1.1790e+02 3.9832e+02 ; C - N1 - H3 + 326 325 327 1 1.1746e+02 6.2843e+02 ; O - C - N + 326 325 328 1 1.1746e+02 6.2843e+02 ; O - C - N1 + 327 325 328 1 1.1323e+02 6.0166e+02 ; N - C - N1 + 329 327 330 1 1.1795e+02 3.3137e+02 ; H - N - H1 + 331 328 332 1 1.1795e+02 3.3137e+02 ; H2 - N1 - H3 + 333 335 337 1 1.1790e+02 3.9832e+02 ; C - N - H + 333 335 338 1 1.1790e+02 3.9832e+02 ; C - N - H1 + 333 336 339 1 1.1790e+02 3.9832e+02 ; C - N1 - H2 + 333 336 340 1 1.1790e+02 3.9832e+02 ; C - N1 - H3 + 334 333 335 1 1.1746e+02 6.2843e+02 ; O - C - N + 334 333 336 1 1.1746e+02 6.2843e+02 ; O - C - N1 + 335 333 336 1 1.1323e+02 6.0166e+02 ; N - C - N1 + 337 335 338 1 1.1795e+02 3.3137e+02 ; H - N - H1 + 339 336 340 1 1.1795e+02 3.3137e+02 ; H2 - N1 - H3 + 341 343 345 1 1.1790e+02 3.9832e+02 ; C - N - H + 341 343 346 1 1.1790e+02 3.9832e+02 ; C - N - H1 + 341 344 347 1 1.1790e+02 3.9832e+02 ; C - N1 - H2 + 341 344 348 1 1.1790e+02 3.9832e+02 ; C - N1 - H3 + 342 341 343 1 1.1746e+02 6.2843e+02 ; O - C - N + 342 341 344 1 1.1746e+02 6.2843e+02 ; O - C - N1 + 343 341 344 1 1.1323e+02 6.0166e+02 ; N - C - N1 + 345 343 346 1 1.1795e+02 3.3137e+02 ; H - N - H1 + 347 344 348 1 1.1795e+02 3.3137e+02 ; H2 - N1 - H3 + 349 351 353 1 1.1790e+02 3.9832e+02 ; C - N - H + 349 351 354 1 1.1790e+02 3.9832e+02 ; C - N - H1 + 349 352 355 1 1.1790e+02 3.9832e+02 ; C - N1 - H2 + 349 352 356 1 1.1790e+02 3.9832e+02 ; C - N1 - H3 + 350 349 351 1 1.1746e+02 6.2843e+02 ; O - C - N + 350 349 352 1 1.1746e+02 6.2843e+02 ; O - C - N1 + 351 349 352 1 1.1323e+02 6.0166e+02 ; N - C - N1 + 353 351 354 1 1.1795e+02 3.3137e+02 ; H - N - H1 + 355 352 356 1 1.1795e+02 3.3137e+02 ; H2 - N1 - H3 + 357 359 361 1 1.1790e+02 3.9832e+02 ; C - N - H + 357 359 362 1 1.1790e+02 3.9832e+02 ; C - N - H1 + 357 360 363 1 1.1790e+02 3.9832e+02 ; C - N1 - H2 + 357 360 364 1 1.1790e+02 3.9832e+02 ; C - N1 - H3 + 358 357 359 1 1.1746e+02 6.2843e+02 ; O - C - N + 358 357 360 1 1.1746e+02 6.2843e+02 ; O - C - N1 + 359 357 360 1 1.1323e+02 6.0166e+02 ; N - C - N1 + 361 359 362 1 1.1795e+02 3.3137e+02 ; H - N - H1 + 363 360 364 1 1.1795e+02 3.3137e+02 ; H2 - N1 - H3 + 365 367 369 1 1.1790e+02 3.9832e+02 ; C - N - H + 365 367 370 1 1.1790e+02 3.9832e+02 ; C - N - H1 + 365 368 371 1 1.1790e+02 3.9832e+02 ; C - N1 - H2 + 365 368 372 1 1.1790e+02 3.9832e+02 ; C - N1 - H3 + 366 365 367 1 1.1746e+02 6.2843e+02 ; O - C - N + 366 365 368 1 1.1746e+02 6.2843e+02 ; O - C - N1 + 367 365 368 1 1.1323e+02 6.0166e+02 ; N - C - N1 + 369 367 370 1 1.1795e+02 3.3137e+02 ; H - N - H1 + 371 368 372 1 1.1795e+02 3.3137e+02 ; H2 - N1 - H3 + 374 373 375 1 1.0640e+02 3.4644e+02 ; H - N - H1 + 374 373 376 1 1.0640e+02 3.4644e+02 ; H - N - H2 + 375 373 376 1 1.0640e+02 3.4644e+02 ; H1 - N - H2 + 378 377 379 1 1.0640e+02 3.4644e+02 ; H - N - H1 + 378 377 380 1 1.0640e+02 3.4644e+02 ; H - N - H2 + 379 377 380 1 1.0640e+02 3.4644e+02 ; H1 - N - H2 + 382 381 383 1 1.0640e+02 3.4644e+02 ; H - N - H1 + 382 381 384 1 1.0640e+02 3.4644e+02 ; H - N - H2 + 383 381 384 1 1.0640e+02 3.4644e+02 ; H1 - N - H2 + 386 385 387 1 1.0640e+02 3.4644e+02 ; H - N - H1 + 386 385 388 1 1.0640e+02 3.4644e+02 ; H - N - H2 + 387 385 388 1 1.0640e+02 3.4644e+02 ; H1 - N - H2 + 390 389 391 1 1.0640e+02 3.4644e+02 ; H - N - H1 + 390 389 392 1 1.0640e+02 3.4644e+02 ; H - N - H2 + 391 389 392 1 1.0640e+02 3.4644e+02 ; H1 - N - H2 + 394 393 395 1 1.0640e+02 3.4644e+02 ; H - N - H1 + 394 393 396 1 1.0640e+02 3.4644e+02 ; H - N - H2 + 395 393 396 1 1.0640e+02 3.4644e+02 ; H1 - N - H2 + 398 397 399 1 1.0640e+02 3.4644e+02 ; H - N - H1 + 398 397 400 1 1.0640e+02 3.4644e+02 ; H - N - H2 + 399 397 400 1 1.0640e+02 3.4644e+02 ; H1 - N - H2 + 402 401 403 1 1.0640e+02 3.4644e+02 ; H - N - H1 + 402 401 404 1 1.0640e+02 3.4644e+02 ; H - N - H2 + 403 401 404 1 1.0640e+02 3.4644e+02 ; H1 - N - H2 + 406 405 407 1 1.0640e+02 3.4644e+02 ; H - N - H1 + 406 405 408 1 1.0640e+02 3.4644e+02 ; H - N - H2 + 407 405 408 1 1.0640e+02 3.4644e+02 ; H1 - N - H2 + 410 409 411 1 1.0640e+02 3.4644e+02 ; H - N - H1 + 410 409 412 1 1.0640e+02 3.4644e+02 ; H - N - H2 + 411 409 412 1 1.0640e+02 3.4644e+02 ; H1 - N - H2 + 414 413 415 1 1.0640e+02 3.4644e+02 ; H - N - H1 + 414 413 416 1 1.0640e+02 3.4644e+02 ; H - N - H2 + 415 413 416 1 1.0640e+02 3.4644e+02 ; H1 - N - H2 + 418 417 419 1 1.0640e+02 3.4644e+02 ; H - N - H1 + 418 417 420 1 1.0640e+02 3.4644e+02 ; H - N - H2 + 419 417 420 1 1.0640e+02 3.4644e+02 ; H1 - N - H2 + 422 421 423 1 1.0640e+02 3.4644e+02 ; H - N - H1 + 422 421 424 1 1.0640e+02 3.4644e+02 ; H - N - H2 + 423 421 424 1 1.0640e+02 3.4644e+02 ; H1 - N - H2 + 426 425 427 1 1.0640e+02 3.4644e+02 ; H - N - H1 + 426 425 428 1 1.0640e+02 3.4644e+02 ; H - N - H2 + 427 425 428 1 1.0640e+02 3.4644e+02 ; H1 - N - H2 + 430 429 431 1 1.0640e+02 3.4644e+02 ; H - N - H1 + 430 429 432 1 1.0640e+02 3.4644e+02 ; H - N - H2 + 431 429 432 1 1.0640e+02 3.4644e+02 ; H1 - N - H2 + +[ dihedrals ] ; propers +; treated as RBs in GROMACS to use combine multiple AMBER torsions per quartet +; i j k l func C0 C1 C2 C3 C4 C5 + 302 301 303 305 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N- H + 302 301 303 306 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N- H1 + 302 301 304 307 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N1- H2 + 302 301 304 308 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N1- H3 + 303 301 304 307 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N- C- N1- H2 + 303 301 304 308 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N- C- N1- H3 + 304 301 303 305 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N1- C- N- H + 304 301 303 306 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N1- C- N- H1 + 310 309 311 313 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N- H + 310 309 311 314 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N- H1 + 310 309 312 315 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N1- H2 + 310 309 312 316 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N1- H3 + 311 309 312 315 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N- C- N1- H2 + 311 309 312 316 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N- C- N1- H3 + 312 309 311 313 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N1- C- N- H + 312 309 311 314 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N1- C- N- H1 + 318 317 319 321 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N- H + 318 317 319 322 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N- H1 + 318 317 320 323 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N1- H2 + 318 317 320 324 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N1- H3 + 319 317 320 323 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N- C- N1- H2 + 319 317 320 324 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N- C- N1- H3 + 320 317 319 321 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N1- C- N- H + 320 317 319 322 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N1- C- N- H1 + 326 325 327 329 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N- H + 326 325 327 330 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N- H1 + 326 325 328 331 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N1- H2 + 326 325 328 332 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N1- H3 + 327 325 328 331 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N- C- N1- H2 + 327 325 328 332 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N- C- N1- H3 + 328 325 327 329 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N1- C- N- H + 328 325 327 330 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N1- C- N- H1 + 334 333 335 337 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N- H + 334 333 335 338 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N- H1 + 334 333 336 339 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N1- H2 + 334 333 336 340 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N1- H3 + 335 333 336 339 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N- C- N1- H2 + 335 333 336 340 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N- C- N1- H3 + 336 333 335 337 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N1- C- N- H + 336 333 335 338 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N1- C- N- H1 + 342 341 343 345 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N- H + 342 341 343 346 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N- H1 + 342 341 344 347 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N1- H2 + 342 341 344 348 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N1- H3 + 343 341 344 347 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N- C- N1- H2 + 343 341 344 348 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N- C- N1- H3 + 344 341 343 345 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N1- C- N- H + 344 341 343 346 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N1- C- N- H1 + 350 349 351 353 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N- H + 350 349 351 354 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N- H1 + 350 349 352 355 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N1- H2 + 350 349 352 356 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N1- H3 + 351 349 352 355 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N- C- N1- H2 + 351 349 352 356 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N- C- N1- H3 + 352 349 351 353 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N1- C- N- H + 352 349 351 354 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N1- C- N- H1 + 358 357 359 361 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N- H + 358 357 359 362 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N- H1 + 358 357 360 363 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N1- H2 + 358 357 360 364 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N1- H3 + 359 357 360 363 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N- C- N1- H2 + 359 357 360 364 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N- C- N1- H3 + 360 357 359 361 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N1- C- N- H + 360 357 359 362 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N1- C- N- H1 + 366 365 367 369 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N- H + 366 365 367 370 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N- H1 + 366 365 368 371 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N1- H2 + 366 365 368 372 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; O- C- N1- H3 + 367 365 368 371 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N- C- N1- H2 + 367 365 368 372 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N- C- N1- H3 + 368 365 367 369 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N1- C- N- H + 368 365 367 370 3 5.43920 0.00000 -5.43920 0.00000 0.00000 0.00000 ; N1- C- N- H1 + +[ dihedrals ] ; impropers +; treated as propers in GROMACS to use correct AMBER analytical function +; i j k l func phase kd pn + 301 305 303 306 1 180.00 4.60240 2 ; C- H- N- H1 + 301 307 304 308 1 180.00 4.60240 2 ; C- H2- N1- H3 + 303 304 301 302 1 180.00 4.60240 2 ; N- N1- C- O + 309 313 311 314 1 180.00 4.60240 2 ; C- H- N- H1 + 309 315 312 316 1 180.00 4.60240 2 ; C- H2- N1- H3 + 311 312 309 310 1 180.00 4.60240 2 ; N- N1- C- O + 317 321 319 322 1 180.00 4.60240 2 ; C- H- N- H1 + 317 323 320 324 1 180.00 4.60240 2 ; C- H2- N1- H3 + 319 320 317 318 1 180.00 4.60240 2 ; N- N1- C- O + 325 329 327 330 1 180.00 4.60240 2 ; C- H- N- H1 + 325 331 328 332 1 180.00 4.60240 2 ; C- H2- N1- H3 + 327 328 325 326 1 180.00 4.60240 2 ; N- N1- C- O + 333 337 335 338 1 180.00 4.60240 2 ; C- H- N- H1 + 333 339 336 340 1 180.00 4.60240 2 ; C- H2- N1- H3 + 335 336 333 334 1 180.00 4.60240 2 ; N- N1- C- O + 341 345 343 346 1 180.00 4.60240 2 ; C- H- N- H1 + 341 347 344 348 1 180.00 4.60240 2 ; C- H2- N1- H3 + 343 344 341 342 1 180.00 4.60240 2 ; N- N1- C- O + 349 353 351 354 1 180.00 4.60240 2 ; C- H- N- H1 + 349 355 352 356 1 180.00 4.60240 2 ; C- H2- N1- H3 + 351 352 349 350 1 180.00 4.60240 2 ; N- N1- C- O + 357 361 359 362 1 180.00 4.60240 2 ; C- H- N- H1 + 357 363 360 364 1 180.00 4.60240 2 ; C- H2- N1- H3 + 359 360 357 358 1 180.00 4.60240 2 ; N- N1- C- O + 365 369 367 370 1 180.00 4.60240 2 ; C- H- N- H1 + 365 371 368 372 1 180.00 4.60240 2 ; C- H2- N1- H3 + 367 368 365 366 1 180.00 4.60240 2 ; N- N1- C- O + +[ system ] + system + +[ molecules ] +; Compound nmols + system 1 diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/system_box.pdb b/examples/larutan/UreaAirAmonia/SistemLarutan/system_box.pdb new file mode 100644 index 0000000..3b203f4 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/SistemLarutan/system_box.pdb @@ -0,0 +1,438 @@ +TITLE Great Red Owns Many ACres of Sand +REMARK THIS IS A SIMULATION BOX +CRYST1 21.228 21.228 21.228 90.00 90.00 90.00 P 1 1 +MODEL 1 +ATOM 1 O SLV 1 3.841 3.288 2.540 1.00 0.00 O +ATOM 2 H SLV 1 4.692 2.942 2.816 1.00 0.00 H +ATOM 3 H1 SLV 1 3.988 4.174 2.206 1.00 0.00 H +ATOM 4 O SLV 2 3.033 12.220 3.378 1.00 0.00 O +ATOM 5 H SLV 2 3.822 12.560 2.950 1.00 0.00 H +ATOM 6 H1 SLV 2 2.309 12.315 2.757 1.00 0.00 H +ATOM 7 O SLV 3 2.057 7.699 1.221 1.00 0.00 O +ATOM 8 H SLV 3 2.315 6.775 1.215 1.00 0.00 H +ATOM 9 H1 SLV 3 2.847 8.215 1.388 1.00 0.00 H +ATOM 10 O SLV 4 3.227 9.231 10.830 1.00 0.00 O +ATOM 11 H SLV 4 2.851 8.702 11.536 1.00 0.00 H +ATOM 12 H1 SLV 4 4.153 8.995 10.759 1.00 0.00 H +ATOM 13 O SLV 5 6.076 13.661 12.776 1.00 0.00 O +ATOM 14 H SLV 5 6.398 13.809 11.885 1.00 0.00 H +ATOM 15 H1 SLV 5 6.131 12.718 12.946 1.00 0.00 H +ATOM 16 O SLV 6 0.242 3.098 9.737 1.00 0.00 O +ATOM 17 H SLV 6 -0.315 2.353 9.504 1.00 0.00 H +ATOM 18 H1 SLV 6 -0.329 3.862 9.832 1.00 0.00 H +ATOM 19 O SLV 7 17.131 15.316 18.399 1.00 0.00 O +ATOM 20 H SLV 7 16.609 16.112 18.519 1.00 0.00 H +ATOM 21 H1 SLV 7 17.882 15.548 17.850 1.00 0.00 H +ATOM 22 O SLV 8 18.288 15.010 9.233 1.00 0.00 O +ATOM 23 H SLV 8 17.818 15.424 9.960 1.00 0.00 H +ATOM 24 H1 SLV 8 18.987 15.610 8.967 1.00 0.00 H +ATOM 25 O SLV 9 10.686 15.450 9.133 1.00 0.00 O +ATOM 26 H SLV 9 10.867 16.057 9.854 1.00 0.00 H +ATOM 27 H1 SLV 9 11.408 15.528 8.507 1.00 0.00 H +ATOM 28 O SLV 10 6.996 12.941 0.018 1.00 0.00 O +ATOM 29 H SLV 10 7.061 13.893 0.112 1.00 0.00 H +ATOM 30 H1 SLV 10 7.758 12.559 0.458 1.00 0.00 H +ATOM 31 O SLV 11 12.986 3.498 16.577 1.00 0.00 O +ATOM 32 H SLV 11 13.741 2.985 16.282 1.00 0.00 H +ATOM 33 H1 SLV 11 13.294 4.392 16.738 1.00 0.00 H +ATOM 34 O SLV 12 9.553 18.721 18.895 1.00 0.00 O +ATOM 35 H SLV 12 8.622 18.943 18.827 1.00 0.00 H +ATOM 36 H1 SLV 12 9.955 18.915 18.047 1.00 0.00 H +ATOM 37 O SLV 13 5.189 9.214 19.255 1.00 0.00 O +ATOM 38 H SLV 13 4.626 9.984 19.151 1.00 0.00 H +ATOM 39 H1 SLV 13 4.614 8.450 19.331 1.00 0.00 H +ATOM 40 O SLV 14 16.763 5.213 10.767 1.00 0.00 O +ATOM 41 H SLV 14 17.596 5.646 10.569 1.00 0.00 H +ATOM 42 H1 SLV 14 16.881 4.277 10.596 1.00 0.00 H +ATOM 43 O SLV 15 20.670 2.710 3.773 1.00 0.00 O +ATOM 44 H SLV 15 19.816 2.304 3.612 1.00 0.00 H +ATOM 45 H1 SLV 15 20.780 2.776 4.724 1.00 0.00 H +ATOM 46 O SLV 16 1.264 21.183 19.034 1.00 0.00 O +ATOM 47 H SLV 16 0.795 20.457 18.618 1.00 0.00 H +ATOM 48 H1 SLV 16 1.919 20.801 19.620 1.00 0.00 H +ATOM 49 O SLV 17 14.717 6.281 20.206 1.00 0.00 O +ATOM 50 H SLV 17 15.648 6.501 20.279 1.00 0.00 H +ATOM 51 H1 SLV 17 14.220 7.039 20.519 1.00 0.00 H +ATOM 52 O SLV 18 14.221 15.384 20.686 1.00 0.00 O +ATOM 53 H SLV 18 13.873 14.663 20.158 1.00 0.00 H +ATOM 54 H1 SLV 18 14.850 15.007 21.304 1.00 0.00 H +ATOM 55 O SLV 19 14.068 15.759 12.718 1.00 0.00 O +ATOM 56 H SLV 19 13.591 15.670 13.546 1.00 0.00 H +ATOM 57 H1 SLV 19 13.723 16.534 12.271 1.00 0.00 H +ATOM 58 O SLV 20 4.106 18.383 2.760 1.00 0.00 O +ATOM 59 H SLV 20 4.981 18.188 2.419 1.00 0.00 H +ATOM 60 H1 SLV 20 3.479 17.873 2.244 1.00 0.00 H +ATOM 61 O SLV 21 7.520 1.806 7.983 1.00 0.00 O +ATOM 62 H SLV 21 7.017 2.615 7.874 1.00 0.00 H +ATOM 63 H1 SLV 21 7.128 1.147 7.407 1.00 0.00 H +ATOM 64 O SLV 22 0.331 12.020 17.747 1.00 0.00 O +ATOM 65 H SLV 22 0.731 12.825 17.414 1.00 0.00 H +ATOM 66 H1 SLV 22 0.570 11.312 17.145 1.00 0.00 H +ATOM 67 O SLV 23 12.616 21.196 5.407 1.00 0.00 O +ATOM 68 H SLV 23 12.740 22.102 5.695 1.00 0.00 H +ATOM 69 H1 SLV 23 13.456 20.890 5.059 1.00 0.00 H +ATOM 70 O SLV 24 2.733 2.316 13.597 1.00 0.00 O +ATOM 71 H SLV 24 3.161 3.048 14.044 1.00 0.00 H +ATOM 72 H1 SLV 24 1.811 2.553 13.480 1.00 0.00 H +ATOM 73 O SLV 25 1.512 16.676 15.565 1.00 0.00 O +ATOM 74 H SLV 25 0.658 16.241 15.557 1.00 0.00 H +ATOM 75 H1 SLV 25 1.394 17.544 15.177 1.00 0.00 H +ATOM 76 O SLV 26 13.927 20.380 12.005 1.00 0.00 O +ATOM 77 H SLV 26 12.974 20.404 11.904 1.00 0.00 H +ATOM 78 H1 SLV 26 14.309 20.477 11.131 1.00 0.00 H +ATOM 79 O SLV 27 -0.189 4.051 6.099 1.00 0.00 O +ATOM 80 H SLV 27 -0.308 3.350 5.456 1.00 0.00 H +ATOM 81 H1 SLV 27 0.273 3.674 6.850 1.00 0.00 H +ATOM 82 O SLV 28 10.259 21.264 1.496 1.00 0.00 O +ATOM 83 H SLV 28 10.226 22.219 1.412 1.00 0.00 H +ATOM 84 H1 SLV 28 10.385 20.905 0.616 1.00 0.00 H +ATOM 85 O SLV 29 6.666 3.930 19.673 1.00 0.00 O +ATOM 86 H SLV 29 5.783 3.718 19.981 1.00 0.00 H +ATOM 87 H1 SLV 29 6.831 3.398 18.892 1.00 0.00 H +ATOM 88 O SLV 30 11.863 1.543 18.500 1.00 0.00 O +ATOM 89 H SLV 30 12.489 0.987 18.968 1.00 0.00 H +ATOM 90 H1 SLV 30 11.412 0.988 17.861 1.00 0.00 H +ATOM 91 O SLV 31 15.571 10.182 20.105 1.00 0.00 O +ATOM 92 H SLV 31 15.440 10.625 19.264 1.00 0.00 H +ATOM 93 H1 SLV 31 14.759 10.277 20.606 1.00 0.00 H +ATOM 94 O SLV 32 8.096 8.595 6.949 1.00 0.00 O +ATOM 95 H SLV 32 7.939 9.540 6.902 1.00 0.00 H +ATOM 96 H1 SLV 32 7.390 8.165 6.464 1.00 0.00 H +ATOM 97 O SLV 33 6.463 10.163 1.220 1.00 0.00 O +ATOM 98 H SLV 33 6.348 10.166 0.268 1.00 0.00 H +ATOM 99 H1 SLV 33 5.603 10.324 1.612 1.00 0.00 H +ATOM 100 O SLV 34 14.614 20.136 0.607 1.00 0.00 O +ATOM 101 H SLV 34 14.091 19.481 1.074 1.00 0.00 H +ATOM 102 H1 SLV 34 14.943 20.756 1.260 1.00 0.00 H +ATOM 103 O SLV 35 15.940 11.628 13.731 1.00 0.00 O +ATOM 104 H SLV 35 16.099 10.909 13.116 1.00 0.00 H +ATOM 105 H1 SLV 35 16.710 12.199 13.707 1.00 0.00 H +ATOM 106 O SLV 36 9.418 15.193 0.722 1.00 0.00 O +ATOM 107 H SLV 36 9.465 15.536 1.617 1.00 0.00 H +ATOM 108 H1 SLV 36 9.591 15.926 0.128 1.00 0.00 H +ATOM 109 O SLV 37 19.109 22.005 1.746 1.00 0.00 O +ATOM 110 H SLV 37 18.333 22.216 2.268 1.00 0.00 H +ATOM 111 H1 SLV 37 19.875 22.148 2.305 1.00 0.00 H +ATOM 112 O SLV 38 4.653 15.758 3.705 1.00 0.00 O +ATOM 113 H SLV 38 4.630 15.220 2.912 1.00 0.00 H +ATOM 114 H1 SLV 38 3.827 15.617 4.170 1.00 0.00 H +ATOM 115 O SLV 39 19.012 19.801 4.754 1.00 0.00 O +ATOM 116 H SLV 39 18.686 19.564 5.624 1.00 0.00 H +ATOM 117 H1 SLV 39 18.440 20.492 4.414 1.00 0.00 H +ATOM 118 O SLV 40 5.841 16.491 18.473 1.00 0.00 O +ATOM 119 H SLV 40 6.478 17.028 18.948 1.00 0.00 H +ATOM 120 H1 SLV 40 6.027 16.589 17.537 1.00 0.00 H +ATOM 121 O SLV 41 5.024 19.643 10.544 1.00 0.00 O +ATOM 122 H SLV 41 4.294 20.254 10.427 1.00 0.00 H +ATOM 123 H1 SLV 41 4.649 18.800 10.809 1.00 0.00 H +ATOM 124 O SLV 42 5.204 20.340 6.521 1.00 0.00 O +ATOM 125 H SLV 42 4.724 21.046 6.957 1.00 0.00 H +ATOM 126 H1 SLV 42 5.831 20.749 5.922 1.00 0.00 H +ATOM 127 O SLV 43 11.002 1.901 13.371 1.00 0.00 O +ATOM 128 H SLV 43 10.797 1.111 12.867 1.00 0.00 H +ATOM 129 H1 SLV 43 11.359 1.616 14.214 1.00 0.00 H +ATOM 130 O SLV 44 6.654 6.831 21.256 1.00 0.00 O +ATOM 131 H SLV 44 6.079 6.455 20.587 1.00 0.00 H +ATOM 132 H1 SLV 44 7.539 6.502 21.089 1.00 0.00 H +ATOM 133 O SLV 45 20.210 3.299 20.775 1.00 0.00 O +ATOM 134 H SLV 45 20.750 2.604 20.393 1.00 0.00 H +ATOM 135 H1 SLV 45 20.800 3.894 21.243 1.00 0.00 H +ATOM 136 O SLV 46 14.602 15.365 16.167 1.00 0.00 O +ATOM 137 H SLV 46 14.049 16.146 16.226 1.00 0.00 H +ATOM 138 H1 SLV 46 15.432 15.633 15.768 1.00 0.00 H +ATOM 139 O SLV 47 0.668 9.590 20.643 1.00 0.00 O +ATOM 140 H SLV 47 0.765 9.812 19.715 1.00 0.00 H +ATOM 141 H1 SLV 47 0.825 10.392 21.145 1.00 0.00 H +ATOM 142 O SLV 48 15.839 4.035 7.119 1.00 0.00 O +ATOM 143 H SLV 48 15.035 3.514 7.065 1.00 0.00 H +ATOM 144 H1 SLV 48 15.584 4.958 7.071 1.00 0.00 H +ATOM 145 O SLV 49 4.062 10.724 16.065 1.00 0.00 O +ATOM 146 H SLV 49 3.630 10.040 16.580 1.00 0.00 H +ATOM 147 H1 SLV 49 3.671 10.713 15.190 1.00 0.00 H +ATOM 148 O SLV 50 15.938 15.887 5.941 1.00 0.00 O +ATOM 149 H SLV 50 15.402 15.786 6.730 1.00 0.00 H +ATOM 150 H1 SLV 50 15.934 16.818 5.711 1.00 0.00 H +ATOM 151 O SLV 51 13.223 3.852 13.643 1.00 0.00 O +ATOM 152 H SLV 51 13.637 3.033 13.363 1.00 0.00 H +ATOM 153 H1 SLV 51 13.923 4.440 13.934 1.00 0.00 H +ATOM 154 O SLV 52 6.458 7.818 16.004 1.00 0.00 O +ATOM 155 H SLV 52 7.029 7.097 15.732 1.00 0.00 H +ATOM 156 H1 SLV 52 5.604 7.676 15.592 1.00 0.00 H +ATOM 157 O SLV 53 7.163 20.486 3.209 1.00 0.00 O +ATOM 158 H SLV 53 6.534 21.109 2.840 1.00 0.00 H +ATOM 159 H1 SLV 53 7.694 20.962 3.850 1.00 0.00 H +ATOM 160 O SLV 54 16.330 6.701 15.865 1.00 0.00 O +ATOM 161 H SLV 54 15.659 6.041 16.050 1.00 0.00 H +ATOM 162 H1 SLV 54 16.285 6.897 14.927 1.00 0.00 H +ATOM 163 O SLV 55 5.615 16.540 13.860 1.00 0.00 O +ATOM 164 H SLV 55 5.468 16.857 14.753 1.00 0.00 H +ATOM 165 H1 SLV 55 4.844 16.027 13.610 1.00 0.00 H +ATOM 166 O SLV 56 16.225 8.463 10.292 1.00 0.00 O +ATOM 167 H SLV 56 16.367 8.297 11.226 1.00 0.00 H +ATOM 168 H1 SLV 56 15.858 7.662 9.914 1.00 0.00 H +ATOM 169 O SLV 57 9.738 7.026 3.002 1.00 0.00 O +ATOM 170 H SLV 57 9.676 7.869 2.550 1.00 0.00 H +ATOM 171 H1 SLV 57 10.623 6.687 2.852 1.00 0.00 H +ATOM 172 O SLV 58 11.254 21.942 15.307 1.00 0.00 O +ATOM 173 H SLV 58 11.488 21.017 15.405 1.00 0.00 H +ATOM 174 H1 SLV 58 10.297 21.992 15.285 1.00 0.00 H +ATOM 175 O SLV 59 7.763 14.830 7.647 1.00 0.00 O +ATOM 176 H SLV 59 6.930 14.365 7.748 1.00 0.00 H +ATOM 177 H1 SLV 59 7.738 15.591 8.230 1.00 0.00 H +ATOM 178 O SLV 60 14.955 1.760 4.036 1.00 0.00 O +ATOM 179 H SLV 60 14.578 0.948 4.380 1.00 0.00 H +ATOM 180 H1 SLV 60 14.589 1.896 3.160 1.00 0.00 H +ATOM 181 O SLV 61 20.381 4.539 15.079 1.00 0.00 O +ATOM 182 H SLV 61 20.958 3.813 15.325 1.00 0.00 H +ATOM 183 H1 SLV 61 20.571 5.268 15.672 1.00 0.00 H +ATOM 184 O SLV 62 14.419 15.237 9.933 1.00 0.00 O +ATOM 185 H SLV 62 13.693 14.613 10.007 1.00 0.00 H +ATOM 186 H1 SLV 62 15.131 14.792 9.470 1.00 0.00 H +ATOM 187 O SLV 63 7.769 5.889 8.551 1.00 0.00 O +ATOM 188 H SLV 63 8.121 5.422 9.311 1.00 0.00 H +ATOM 189 H1 SLV 63 7.258 6.629 8.882 1.00 0.00 H +ATOM 190 O SLV 64 4.078 9.323 6.055 1.00 0.00 O +ATOM 191 H SLV 64 3.596 9.895 5.454 1.00 0.00 H +ATOM 192 H1 SLV 64 4.958 9.206 5.693 1.00 0.00 H +ATOM 193 O SLV 65 16.839 3.947 4.510 1.00 0.00 O +ATOM 194 H SLV 65 17.336 3.128 4.468 1.00 0.00 H +ATOM 195 H1 SLV 65 17.449 4.637 4.779 1.00 0.00 H +ATOM 196 O SLV 66 17.598 18.124 9.525 1.00 0.00 O +ATOM 197 H SLV 66 18.239 18.828 9.643 1.00 0.00 H +ATOM 198 H1 SLV 66 16.755 18.450 9.845 1.00 0.00 H +ATOM 199 O SLV 67 2.158 16.033 18.645 1.00 0.00 O +ATOM 200 H SLV 67 2.223 15.603 19.500 1.00 0.00 H +ATOM 201 H1 SLV 67 2.307 16.970 18.785 1.00 0.00 H +ATOM 202 O SLV 68 9.428 3.877 19.656 1.00 0.00 O +ATOM 203 H SLV 68 10.128 3.586 20.245 1.00 0.00 H +ATOM 204 H1 SLV 68 9.415 4.836 19.682 1.00 0.00 H +ATOM 205 O SLV 69 17.049 21.834 9.490 1.00 0.00 O +ATOM 206 H SLV 69 16.910 21.175 10.173 1.00 0.00 H +ATOM 207 H1 SLV 69 16.203 22.252 9.321 1.00 0.00 H +ATOM 208 O SLV 70 4.390 19.817 17.755 1.00 0.00 O +ATOM 209 H SLV 70 3.615 20.136 17.288 1.00 0.00 H +ATOM 210 H1 SLV 70 4.787 19.133 17.214 1.00 0.00 H +ATOM 211 O SLV 71 18.834 21.313 16.534 1.00 0.00 O +ATOM 212 H SLV 71 18.159 20.640 16.431 1.00 0.00 H +ATOM 213 H1 SLV 71 19.281 21.144 17.366 1.00 0.00 H +ATOM 214 O SLV 72 5.941 6.801 2.866 1.00 0.00 O +ATOM 215 H SLV 72 6.178 7.159 3.724 1.00 0.00 H +ATOM 216 H1 SLV 72 6.456 6.002 2.739 1.00 0.00 H +ATOM 217 O SLV 73 5.425 21.902 14.547 1.00 0.00 O +ATOM 218 H SLV 73 5.730 22.216 15.401 1.00 0.00 H +ATOM 219 H1 SLV 73 5.859 21.063 14.381 1.00 0.00 H +ATOM 220 O SLV 74 9.410 10.783 16.331 1.00 0.00 O +ATOM 221 H SLV 74 9.581 9.974 16.816 1.00 0.00 H +ATOM 222 H1 SLV 74 10.235 11.270 16.287 1.00 0.00 H +ATOM 223 O SLV 75 11.405 6.333 5.809 1.00 0.00 O +ATOM 224 H SLV 75 12.153 6.686 6.296 1.00 0.00 H +ATOM 225 H1 SLV 75 10.620 6.779 6.131 1.00 0.00 H +ATOM 226 O SLV 76 0.387 8.618 9.031 1.00 0.00 O +ATOM 227 H SLV 76 0.759 8.162 9.788 1.00 0.00 H +ATOM 228 H1 SLV 76 0.778 8.232 8.245 1.00 0.00 H +ATOM 229 O SLV 77 17.296 13.300 20.306 1.00 0.00 O +ATOM 230 H SLV 77 16.387 13.050 20.132 1.00 0.00 H +ATOM 231 H1 SLV 77 17.353 13.543 21.232 1.00 0.00 H +ATOM 232 O SLV 78 13.199 3.710 20.939 1.00 0.00 O +ATOM 233 H SLV 78 12.718 4.536 21.024 1.00 0.00 H +ATOM 234 H1 SLV 78 12.624 3.011 21.256 1.00 0.00 H +ATOM 235 O SLV 79 17.427 18.189 0.030 1.00 0.00 O +ATOM 236 H SLV 79 18.087 17.704 0.529 1.00 0.00 H +ATOM 237 H1 SLV 79 16.639 17.643 -0.007 1.00 0.00 H +ATOM 238 O SLV 80 3.132 4.565 11.330 1.00 0.00 O +ATOM 239 H SLV 80 2.247 4.553 10.962 1.00 0.00 H +ATOM 240 H1 SLV 80 3.540 3.723 11.123 1.00 0.00 H +ATOM 241 O SLV 81 19.269 12.971 15.714 1.00 0.00 O +ATOM 242 H SLV 81 20.144 13.355 15.804 1.00 0.00 H +ATOM 243 H1 SLV 81 18.640 13.612 16.051 1.00 0.00 H +ATOM 244 O SLV 82 5.708 6.554 -0.022 1.00 0.00 O +ATOM 245 H SLV 82 5.377 5.689 0.230 1.00 0.00 H +ATOM 246 H1 SLV 82 4.965 7.159 -0.008 1.00 0.00 H +ATOM 247 O SLV 83 10.594 7.358 18.048 1.00 0.00 O +ATOM 248 H SLV 83 10.978 6.480 18.085 1.00 0.00 H +ATOM 249 H1 SLV 83 10.342 7.597 18.942 1.00 0.00 H +ATOM 250 O SLV 84 10.850 15.355 15.096 1.00 0.00 O +ATOM 251 H SLV 84 11.360 15.936 15.663 1.00 0.00 H +ATOM 252 H1 SLV 84 9.923 15.520 15.279 1.00 0.00 H +ATOM 253 O SLV 85 6.345 3.471 4.951 1.00 0.00 O +ATOM 254 H SLV 85 6.116 4.403 4.947 1.00 0.00 H +ATOM 255 H1 SLV 85 5.705 3.023 5.507 1.00 0.00 H +ATOM 256 O SLV 86 8.883 13.159 19.251 1.00 0.00 O +ATOM 257 H SLV 86 8.171 13.761 19.028 1.00 0.00 H +ATOM 258 H1 SLV 86 9.105 13.310 20.172 1.00 0.00 H +ATOM 259 O SLV 87 7.916 4.291 0.909 1.00 0.00 O +ATOM 260 H SLV 87 7.284 3.718 1.346 1.00 0.00 H +ATOM 261 H1 SLV 87 7.717 4.271 -0.029 1.00 0.00 H +ATOM 262 O SLV 88 17.047 21.223 13.234 1.00 0.00 O +ATOM 263 H SLV 88 16.128 21.485 13.307 1.00 0.00 H +ATOM 264 H1 SLV 88 17.528 21.969 12.869 1.00 0.00 H +ATOM 265 O SLV 89 0.726 1.970 0.664 1.00 0.00 O +ATOM 266 H SLV 89 1.342 1.387 0.216 1.00 0.00 H +ATOM 267 H1 SLV 89 0.532 2.695 0.066 1.00 0.00 H +ATOM 268 O SLV 90 7.017 9.014 10.766 1.00 0.00 O +ATOM 269 H SLV 90 7.917 8.898 10.457 1.00 0.00 H +ATOM 270 H1 SLV 90 6.732 9.888 10.493 1.00 0.00 H +ATOM 271 O SLV 91 11.331 9.879 9.671 1.00 0.00 O +ATOM 272 H SLV 91 10.856 10.034 8.852 1.00 0.00 H +ATOM 273 H1 SLV 91 11.908 10.631 9.814 1.00 0.00 H +ATOM 274 O SLV 92 7.587 18.637 11.752 1.00 0.00 O +ATOM 275 H SLV 92 7.381 17.744 12.034 1.00 0.00 H +ATOM 276 H1 SLV 92 8.499 18.810 11.994 1.00 0.00 H +ATOM 277 O SLV 93 17.817 11.124 9.480 1.00 0.00 O +ATOM 278 H SLV 93 16.898 11.073 9.750 1.00 0.00 H +ATOM 279 H1 SLV 93 18.254 10.334 9.803 1.00 0.00 H +ATOM 280 O SLV 94 9.515 4.355 13.076 1.00 0.00 O +ATOM 281 H SLV 94 10.045 5.139 13.232 1.00 0.00 H +ATOM 282 H1 SLV 94 9.236 4.377 12.158 1.00 0.00 H +ATOM 283 O SLV 95 10.807 6.926 9.764 1.00 0.00 O +ATOM 284 H SLV 95 10.056 7.180 10.304 1.00 0.00 H +ATOM 285 H1 SLV 95 10.586 7.131 8.854 1.00 0.00 H +ATOM 286 O SLV 96 4.352 6.703 8.605 1.00 0.00 O +ATOM 287 H SLV 96 3.502 6.284 8.755 1.00 0.00 H +ATOM 288 H1 SLV 96 4.186 7.521 8.134 1.00 0.00 H +ATOM 289 O SLV 97 6.343 13.279 4.671 1.00 0.00 O +ATOM 290 H SLV 97 6.619 13.101 3.769 1.00 0.00 H +ATOM 291 H1 SLV 97 7.076 13.049 5.244 1.00 0.00 H +ATOM 292 O SLV 98 17.691 7.458 18.221 1.00 0.00 O +ATOM 293 H SLV 98 17.930 7.538 19.147 1.00 0.00 H +ATOM 294 H1 SLV 98 18.286 6.818 17.827 1.00 0.00 H +ATOM 295 O SLV 99 13.786 8.843 8.061 1.00 0.00 O +ATOM 296 H SLV 99 13.439 8.336 8.798 1.00 0.00 H +ATOM 297 H1 SLV 99 14.094 9.681 8.412 1.00 0.00 H +ATOM 298 O SLV 100 8.974 13.227 13.464 1.00 0.00 O +ATOM 299 H SLV 100 9.922 13.160 13.599 1.00 0.00 H +ATOM 300 H1 SLV 100 8.549 12.896 14.257 1.00 0.00 H +ATOM 301 C URA 101 10.980 17.619 4.209 1.00 0.00 C +ATOM 302 O URA 101 10.397 16.680 4.699 1.00 0.00 O +ATOM 303 N URA 101 12.200 17.500 3.608 1.00 0.00 N +ATOM 304 N1 URA 101 10.473 18.886 4.210 1.00 0.00 N +ATOM 305 H URA 101 12.620 16.589 3.580 1.00 0.00 H +ATOM 306 H1 URA 101 12.689 18.274 3.200 1.00 0.00 H +ATOM 307 H2 URA 101 9.579 19.033 4.638 1.00 0.00 H +ATOM 308 H3 URA 101 10.952 19.669 3.805 1.00 0.00 H +ATOM 309 C URA 102 11.973 11.545 6.017 1.00 0.00 C +ATOM 310 O URA 102 11.082 12.334 6.231 1.00 0.00 O +ATOM 311 N URA 102 11.746 10.217 5.796 1.00 0.00 N +ATOM 312 N1 URA 102 13.288 11.907 5.976 1.00 0.00 N +ATOM 313 H URA 102 10.797 9.895 5.816 1.00 0.00 H +ATOM 314 H1 URA 102 12.480 9.557 5.618 1.00 0.00 H +ATOM 315 H2 URA 102 13.513 12.872 6.132 1.00 0.00 H +ATOM 316 H3 URA 102 14.031 11.257 5.799 1.00 0.00 H +ATOM 317 C URA 103 13.390 4.658 10.292 1.00 0.00 C +ATOM 318 O URA 103 14.302 4.702 9.499 1.00 0.00 O +ATOM 319 N URA 103 12.630 3.541 10.483 1.00 0.00 N +ATOM 320 N1 URA 103 13.035 5.722 11.070 1.00 0.00 N +ATOM 321 H URA 103 12.846 2.729 9.936 1.00 0.00 H +ATOM 322 H1 URA 103 11.873 3.498 11.138 1.00 0.00 H +ATOM 323 H2 URA 103 13.561 6.570 10.971 1.00 0.00 H +ATOM 324 H3 URA 103 12.280 5.691 11.729 1.00 0.00 H +ATOM 325 C URA 104 20.392 2.907 10.674 1.00 0.00 C +ATOM 326 O URA 104 20.984 3.957 10.576 1.00 0.00 O +ATOM 327 N URA 104 19.848 2.473 11.849 1.00 0.00 N +ATOM 328 N1 URA 104 20.213 2.058 9.621 1.00 0.00 N +ATOM 329 H URA 104 19.951 3.059 12.656 1.00 0.00 H +ATOM 330 H1 URA 104 19.356 1.605 11.937 1.00 0.00 H +ATOM 331 H2 URA 104 20.592 2.327 8.733 1.00 0.00 H +ATOM 332 H3 URA 104 19.722 1.187 9.697 1.00 0.00 H +ATOM 333 C URA 105 10.107 10.008 12.952 1.00 0.00 C +ATOM 334 O URA 105 9.371 10.667 12.255 1.00 0.00 O +ATOM 335 N URA 105 11.446 10.255 13.055 1.00 0.00 N +ATOM 336 N1 URA 105 9.669 8.955 13.702 1.00 0.00 N +ATOM 337 H URA 105 11.822 11.018 12.523 1.00 0.00 H +ATOM 338 H1 URA 105 12.062 9.713 13.630 1.00 0.00 H +ATOM 339 H2 URA 105 8.693 8.728 13.666 1.00 0.00 H +ATOM 340 H3 URA 105 10.275 8.406 14.282 1.00 0.00 H +ATOM 341 C URA 106 14.936 18.963 19.719 1.00 0.00 C +ATOM 342 O URA 106 14.951 18.297 18.710 1.00 0.00 O +ATOM 343 N URA 106 16.068 19.276 20.414 1.00 0.00 N +ATOM 344 N1 URA 106 13.786 19.464 20.257 1.00 0.00 N +ATOM 345 H URA 106 16.942 18.932 20.064 1.00 0.00 H +ATOM 346 H1 URA 106 16.062 19.828 21.251 1.00 0.00 H +ATOM 347 H2 URA 106 12.923 19.265 19.786 1.00 0.00 H +ATOM 348 H3 URA 106 13.767 20.017 21.093 1.00 0.00 H +ATOM 349 C URA 107 6.157 4.923 11.933 1.00 0.00 C +ATOM 350 O URA 107 6.212 4.271 10.917 1.00 0.00 O +ATOM 351 N URA 107 6.435 4.399 13.163 1.00 0.00 N +ATOM 352 N1 URA 107 5.813 6.244 11.947 1.00 0.00 N +ATOM 353 H URA 107 6.692 3.431 13.211 1.00 0.00 H +ATOM 354 H1 URA 107 6.391 4.934 14.009 1.00 0.00 H +ATOM 355 H2 URA 107 5.599 6.681 11.071 1.00 0.00 H +ATOM 356 H3 URA 107 5.767 6.789 12.787 1.00 0.00 H +ATOM 357 C URA 108 2.518 7.484 4.718 1.00 0.00 C +ATOM 358 O URA 108 3.484 7.571 3.997 1.00 0.00 O +ATOM 359 N URA 108 2.412 6.546 5.704 1.00 0.00 N +ATOM 360 N1 URA 108 1.441 8.316 4.614 1.00 0.00 N +ATOM 361 H URA 108 3.176 5.906 5.824 1.00 0.00 H +ATOM 362 H1 URA 108 1.614 6.468 6.305 1.00 0.00 H +ATOM 363 H2 URA 108 1.464 9.026 3.906 1.00 0.00 H +ATOM 364 H3 URA 108 0.637 8.249 5.209 1.00 0.00 H +ATOM 365 C URA 109 10.224 2.870 2.063 1.00 0.00 C +ATOM 366 O URA 109 11.055 3.588 1.557 1.00 0.00 O +ATOM 367 N URA 109 9.388 3.293 3.055 1.00 0.00 N +ATOM 368 N1 URA 109 10.045 1.570 1.690 1.00 0.00 N +ATOM 369 H URA 109 9.477 4.241 3.370 1.00 0.00 H +ATOM 370 H1 URA 109 8.697 2.703 3.479 1.00 0.00 H +ATOM 371 H2 URA 109 10.633 1.206 0.964 1.00 0.00 H +ATOM 372 H3 URA 109 9.358 0.970 2.106 1.00 0.00 H +ATOM 373 N AMK 110 7.917 1.766 11.337 1.00 0.00 N +ATOM 374 H AMK 110 8.534 0.964 11.310 1.00 0.00 H +ATOM 375 H1 AMK 110 6.979 1.439 11.141 1.00 0.00 H +ATOM 376 H2 AMK 110 8.188 2.388 10.585 1.00 0.00 H +ATOM 377 N AMK 111 17.534 3.936 14.016 1.00 0.00 N +ATOM 378 H AMK 111 17.728 4.566 13.247 1.00 0.00 H +ATOM 379 H1 AMK 111 16.564 3.655 13.946 1.00 0.00 H +ATOM 380 H2 AMK 111 17.642 4.460 14.876 1.00 0.00 H +ATOM 381 N AMK 112 17.767 17.641 15.565 1.00 0.00 N +ATOM 382 H AMK 112 18.720 17.812 15.861 1.00 0.00 H +ATOM 383 H1 AMK 112 17.529 18.342 14.875 1.00 0.00 H +ATOM 384 H2 AMK 112 17.165 17.783 16.367 1.00 0.00 H +ATOM 385 N AMK 113 9.087 12.747 10.267 1.00 0.00 N +ATOM 386 H AMK 113 8.331 12.088 10.126 1.00 0.00 H +ATOM 387 H1 AMK 113 8.774 13.650 9.936 1.00 0.00 H +ATOM 388 H2 AMK 113 9.861 12.456 9.681 1.00 0.00 H +ATOM 389 N AMK 114 13.424 7.070 14.703 1.00 0.00 N +ATOM 390 H AMK 114 13.646 7.431 13.783 1.00 0.00 H +ATOM 391 H1 AMK 114 12.454 6.781 14.694 1.00 0.00 H +ATOM 392 H2 AMK 114 13.510 7.835 15.362 1.00 0.00 H +ATOM 393 N AMK 115 4.865 4.178 16.167 1.00 0.00 N +ATOM 394 H AMK 115 3.942 4.593 16.180 1.00 0.00 H +ATOM 395 H1 AMK 115 4.771 3.208 16.440 1.00 0.00 H +ATOM 396 H2 AMK 115 5.421 4.644 16.875 1.00 0.00 H +ATOM 397 N AMK 116 12.668 3.861 5.267 1.00 0.00 N +ATOM 398 H AMK 116 12.804 2.884 5.494 1.00 0.00 H +ATOM 399 H1 AMK 116 11.912 3.919 4.597 1.00 0.00 H +ATOM 400 H2 AMK 116 13.510 4.190 4.808 1.00 0.00 H +ATOM 401 N AMK 117 18.301 16.572 3.026 1.00 0.00 N +ATOM 402 H AMK 117 19.312 16.628 3.005 1.00 0.00 H +ATOM 403 H1 AMK 117 17.954 17.428 3.438 1.00 0.00 H +ATOM 404 H2 AMK 117 18.048 15.809 3.643 1.00 0.00 H +ATOM 405 N AMK 118 7.904 19.835 8.851 1.00 0.00 N +ATOM 406 H AMK 118 8.709 19.275 9.100 1.00 0.00 H +ATOM 407 H1 AMK 118 7.159 19.203 8.588 1.00 0.00 H +ATOM 408 H2 AMK 118 8.149 20.379 8.032 1.00 0.00 H +ATOM 409 N AMK 119 19.576 13.890 12.495 1.00 0.00 N +ATOM 410 H AMK 119 19.631 14.634 13.179 1.00 0.00 H +ATOM 411 H1 AMK 119 18.647 13.908 12.095 1.00 0.00 H +ATOM 412 H2 AMK 119 19.681 13.011 12.988 1.00 0.00 H +ATOM 413 N AMK 120 19.491 10.477 17.443 1.00 0.00 N +ATOM 414 H AMK 120 18.675 10.905 17.864 1.00 0.00 H +ATOM 415 H1 AMK 120 19.287 10.325 16.463 1.00 0.00 H +ATOM 416 H2 AMK 120 19.619 9.569 17.874 1.00 0.00 H +ATOM 417 N AMK 121 16.858 7.318 3.095 1.00 0.00 N +ATOM 418 H AMK 121 16.315 8.112 3.410 1.00 0.00 H +ATOM 419 H1 AMK 121 16.263 6.501 3.140 1.00 0.00 H +ATOM 420 H2 AMK 121 17.616 7.184 3.754 1.00 0.00 H +ATOM 421 N AMK 122 9.593 3.529 7.261 1.00 0.00 N +ATOM 422 H AMK 122 10.293 3.052 6.706 1.00 0.00 H +ATOM 423 H1 AMK 122 9.383 4.407 6.803 1.00 0.00 H +ATOM 424 H2 AMK 122 10.008 3.744 8.160 1.00 0.00 H +ATOM 425 N AMK 123 5.118 11.749 8.235 1.00 0.00 N +ATOM 426 H AMK 123 4.293 11.176 8.110 1.00 0.00 H +ATOM 427 H1 AMK 123 4.811 12.705 8.368 1.00 0.00 H +ATOM 428 H2 AMK 123 5.649 11.715 7.373 1.00 0.00 H +ATOM 429 N AMK 124 18.982 4.797 7.425 1.00 0.00 N +ATOM 430 H AMK 124 18.555 3.918 7.689 1.00 0.00 H +ATOM 431 H1 AMK 124 19.830 4.903 7.967 1.00 0.00 H +ATOM 432 H2 AMK 124 18.349 5.540 7.698 1.00 0.00 H +TER +ENDMDL diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/system_init.pdb b/examples/larutan/UreaAirAmonia/SistemLarutan/system_init.pdb new file mode 100644 index 0000000..9bc1d52 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/SistemLarutan/system_init.pdb @@ -0,0 +1,438 @@ +HEADER +TITLE Built with Packmol +REMARK Packmol generated pdb file +REMARK Home-Page: http://www.ime.unicamp.br/~martinez/packmol +REMARK +ATOM 1 O SLV A 1 -6.462 -8.313 -8.094 1.00 0.00 +ATOM 2 H SLV A 1 -5.611 -8.659 -7.818 1.00 0.00 +ATOM 3 H1 SLV A 1 -6.315 -7.427 -8.428 1.00 0.00 +ATOM 4 O SLV A 2 -7.270 0.619 -7.256 1.00 0.00 +ATOM 5 H SLV A 2 -6.481 0.959 -7.684 1.00 0.00 +ATOM 6 H1 SLV A 2 -7.994 0.714 -7.877 1.00 0.00 +ATOM 7 O SLV A 3 -8.246 -3.902 -9.413 1.00 0.00 +ATOM 8 H SLV A 3 -7.988 -4.826 -9.419 1.00 0.00 +ATOM 9 H1 SLV A 3 -7.456 -3.386 -9.246 1.00 0.00 +ATOM 10 O SLV A 4 -7.076 -2.370 0.196 1.00 0.00 +ATOM 11 H SLV A 4 -7.452 -2.899 0.902 1.00 0.00 +ATOM 12 H1 SLV A 4 -6.150 -2.606 0.125 1.00 0.00 +ATOM 13 O SLV A 5 -4.227 2.060 2.142 1.00 0.00 +ATOM 14 H SLV A 5 -3.905 2.208 1.251 1.00 0.00 +ATOM 15 H1 SLV A 5 -4.172 1.117 2.312 1.00 0.00 +ATOM 16 O SLV A 6 -10.061 -8.503 -0.897 1.00 0.00 +ATOM 17 H SLV A 6 -10.618 -9.248 -1.130 1.00 0.00 +ATOM 18 H1 SLV A 6 -10.632 -7.739 -0.802 1.00 0.00 +ATOM 19 O SLV A 7 6.828 3.715 7.765 1.00 0.00 +ATOM 20 H SLV A 7 6.306 4.511 7.885 1.00 0.00 +ATOM 21 H1 SLV A 7 7.579 3.947 7.216 1.00 0.00 +ATOM 22 O SLV A 8 7.985 3.409 -1.401 1.00 0.00 +ATOM 23 H SLV A 8 7.515 3.823 -0.674 1.00 0.00 +ATOM 24 H1 SLV A 8 8.684 4.009 -1.667 1.00 0.00 +ATOM 25 O SLV A 9 0.383 3.849 -1.501 1.00 0.00 +ATOM 26 H SLV A 9 0.564 4.456 -0.780 1.00 0.00 +ATOM 27 H1 SLV A 9 1.105 3.927 -2.127 1.00 0.00 +ATOM 28 O SLV A 10 -3.307 1.340 -10.616 1.00 0.00 +ATOM 29 H SLV A 10 -3.242 2.292 -10.522 1.00 0.00 +ATOM 30 H1 SLV A 10 -2.545 0.958 -10.176 1.00 0.00 +ATOM 31 O SLV A 11 2.683 -8.103 5.943 1.00 0.00 +ATOM 32 H SLV A 11 3.438 -8.616 5.648 1.00 0.00 +ATOM 33 H1 SLV A 11 2.991 -7.209 6.104 1.00 0.00 +ATOM 34 O SLV A 12 -0.750 7.120 8.261 1.00 0.00 +ATOM 35 H SLV A 12 -1.681 7.342 8.193 1.00 0.00 +ATOM 36 H1 SLV A 12 -0.348 7.314 7.413 1.00 0.00 +ATOM 37 O SLV A 13 -5.114 -2.387 8.621 1.00 0.00 +ATOM 38 H SLV A 13 -5.677 -1.617 8.517 1.00 0.00 +ATOM 39 H1 SLV A 13 -5.689 -3.151 8.697 1.00 0.00 +ATOM 40 O SLV A 14 6.460 -6.388 0.133 1.00 0.00 +ATOM 41 H SLV A 14 7.293 -5.955 -0.065 1.00 0.00 +ATOM 42 H1 SLV A 14 6.578 -7.324 -0.038 1.00 0.00 +ATOM 43 O SLV A 15 10.367 -8.891 -6.861 1.00 0.00 +ATOM 44 H SLV A 15 9.513 -9.297 -7.022 1.00 0.00 +ATOM 45 H1 SLV A 15 10.477 -8.825 -5.910 1.00 0.00 +ATOM 46 O SLV A 16 -9.039 9.582 8.400 1.00 0.00 +ATOM 47 H SLV A 16 -9.508 8.856 7.984 1.00 0.00 +ATOM 48 H1 SLV A 16 -8.384 9.200 8.986 1.00 0.00 +ATOM 49 O SLV A 17 4.414 -5.320 9.572 1.00 0.00 +ATOM 50 H SLV A 17 5.345 -5.100 9.645 1.00 0.00 +ATOM 51 H1 SLV A 17 3.917 -4.562 9.885 1.00 0.00 +ATOM 52 O SLV A 18 3.918 3.783 10.052 1.00 0.00 +ATOM 53 H SLV A 18 3.570 3.062 9.524 1.00 0.00 +ATOM 54 H1 SLV A 18 4.547 3.406 10.670 1.00 0.00 +ATOM 55 O SLV A 19 3.765 4.158 2.084 1.00 0.00 +ATOM 56 H SLV A 19 3.288 4.069 2.912 1.00 0.00 +ATOM 57 H1 SLV A 19 3.420 4.933 1.637 1.00 0.00 +ATOM 58 O SLV A 20 -6.197 6.782 -7.874 1.00 0.00 +ATOM 59 H SLV A 20 -5.322 6.587 -8.215 1.00 0.00 +ATOM 60 H1 SLV A 20 -6.824 6.272 -8.390 1.00 0.00 +ATOM 61 O SLV A 21 -2.783 -9.795 -2.651 1.00 0.00 +ATOM 62 H SLV A 21 -3.286 -8.986 -2.760 1.00 0.00 +ATOM 63 H1 SLV A 21 -3.175 -10.454 -3.227 1.00 0.00 +ATOM 64 O SLV A 22 -9.972 0.419 7.113 1.00 0.00 +ATOM 65 H SLV A 22 -9.572 1.224 6.780 1.00 0.00 +ATOM 66 H1 SLV A 22 -9.733 -0.289 6.511 1.00 0.00 +ATOM 67 O SLV A 23 2.313 9.595 -5.227 1.00 0.00 +ATOM 68 H SLV A 23 2.437 10.501 -4.939 1.00 0.00 +ATOM 69 H1 SLV A 23 3.153 9.289 -5.575 1.00 0.00 +ATOM 70 O SLV A 24 -7.570 -9.285 2.963 1.00 0.00 +ATOM 71 H SLV A 24 -7.142 -8.553 3.410 1.00 0.00 +ATOM 72 H1 SLV A 24 -8.492 -9.048 2.846 1.00 0.00 +ATOM 73 O SLV A 25 -8.791 5.075 4.931 1.00 0.00 +ATOM 74 H SLV A 25 -9.645 4.640 4.923 1.00 0.00 +ATOM 75 H1 SLV A 25 -8.909 5.943 4.543 1.00 0.00 +ATOM 76 O SLV A 26 3.624 8.779 1.371 1.00 0.00 +ATOM 77 H SLV A 26 2.671 8.803 1.270 1.00 0.00 +ATOM 78 H1 SLV A 26 4.006 8.876 0.497 1.00 0.00 +ATOM 79 O SLV A 27 -10.492 -7.550 -4.535 1.00 0.00 +ATOM 80 H SLV A 27 -10.611 -8.251 -5.178 1.00 0.00 +ATOM 81 H1 SLV A 27 -10.030 -7.927 -3.784 1.00 0.00 +ATOM 82 O SLV A 28 -0.044 9.663 -9.138 1.00 0.00 +ATOM 83 H SLV A 28 -0.077 10.618 -9.222 1.00 0.00 +ATOM 84 H1 SLV A 28 0.082 9.304 -10.018 1.00 0.00 +ATOM 85 O SLV A 29 -3.637 -7.671 9.039 1.00 0.00 +ATOM 86 H SLV A 29 -4.520 -7.883 9.347 1.00 0.00 +ATOM 87 H1 SLV A 29 -3.472 -8.203 8.258 1.00 0.00 +ATOM 88 O SLV A 30 1.560 -10.058 7.866 1.00 0.00 +ATOM 89 H SLV A 30 2.186 -10.614 8.334 1.00 0.00 +ATOM 90 H1 SLV A 30 1.109 -10.613 7.227 1.00 0.00 +ATOM 91 O SLV A 31 5.268 -1.419 9.471 1.00 0.00 +ATOM 92 H SLV A 31 5.137 -0.976 8.630 1.00 0.00 +ATOM 93 H1 SLV A 31 4.456 -1.324 9.972 1.00 0.00 +ATOM 94 O SLV A 32 -2.207 -3.006 -3.685 1.00 0.00 +ATOM 95 H SLV A 32 -2.364 -2.061 -3.732 1.00 0.00 +ATOM 96 H1 SLV A 32 -2.913 -3.436 -4.170 1.00 0.00 +ATOM 97 O SLV A 33 -3.840 -1.438 -9.414 1.00 0.00 +ATOM 98 H SLV A 33 -3.955 -1.435 -10.366 1.00 0.00 +ATOM 99 H1 SLV A 33 -4.700 -1.277 -9.022 1.00 0.00 +ATOM 100 O SLV A 34 4.311 8.535 -10.027 1.00 0.00 +ATOM 101 H SLV A 34 3.788 7.880 -9.560 1.00 0.00 +ATOM 102 H1 SLV A 34 4.640 9.155 -9.374 1.00 0.00 +ATOM 103 O SLV A 35 5.637 0.027 3.097 1.00 0.00 +ATOM 104 H SLV A 35 5.796 -0.692 2.482 1.00 0.00 +ATOM 105 H1 SLV A 35 6.407 0.598 3.073 1.00 0.00 +ATOM 106 O SLV A 36 -0.885 3.592 -9.912 1.00 0.00 +ATOM 107 H SLV A 36 -0.838 3.935 -9.017 1.00 0.00 +ATOM 108 H1 SLV A 36 -0.712 4.325 -10.506 1.00 0.00 +ATOM 109 O SLV A 37 8.806 10.404 -8.888 1.00 0.00 +ATOM 110 H SLV A 37 8.030 10.615 -8.366 1.00 0.00 +ATOM 111 H1 SLV A 37 9.572 10.547 -8.329 1.00 0.00 +ATOM 112 O SLV A 38 -5.650 4.157 -6.929 1.00 0.00 +ATOM 113 H SLV A 38 -5.673 3.619 -7.722 1.00 0.00 +ATOM 114 H1 SLV A 38 -6.476 4.016 -6.464 1.00 0.00 +ATOM 115 O SLV A 39 8.709 8.200 -5.880 1.00 0.00 +ATOM 116 H SLV A 39 8.383 7.963 -5.010 1.00 0.00 +ATOM 117 H1 SLV A 39 8.137 8.891 -6.220 1.00 0.00 +ATOM 118 O SLV A 40 -4.462 4.890 7.839 1.00 0.00 +ATOM 119 H SLV A 40 -3.825 5.427 8.314 1.00 0.00 +ATOM 120 H1 SLV A 40 -4.276 4.988 6.903 1.00 0.00 +ATOM 121 O SLV A 41 -5.279 8.042 -0.090 1.00 0.00 +ATOM 122 H SLV A 41 -6.009 8.653 -0.207 1.00 0.00 +ATOM 123 H1 SLV A 41 -5.654 7.199 0.175 1.00 0.00 +ATOM 124 O SLV A 42 -5.099 8.739 -4.113 1.00 0.00 +ATOM 125 H SLV A 42 -5.579 9.445 -3.677 1.00 0.00 +ATOM 126 H1 SLV A 42 -4.472 9.148 -4.712 1.00 0.00 +ATOM 127 O SLV A 43 0.699 -9.700 2.737 1.00 0.00 +ATOM 128 H SLV A 43 0.494 -10.490 2.233 1.00 0.00 +ATOM 129 H1 SLV A 43 1.056 -9.985 3.580 1.00 0.00 +ATOM 130 O SLV A 44 -3.649 -4.770 10.622 1.00 0.00 +ATOM 131 H SLV A 44 -4.224 -5.146 9.953 1.00 0.00 +ATOM 132 H1 SLV A 44 -2.764 -5.099 10.455 1.00 0.00 +ATOM 133 O SLV A 45 9.907 -8.302 10.141 1.00 0.00 +ATOM 134 H SLV A 45 10.447 -8.997 9.759 1.00 0.00 +ATOM 135 H1 SLV A 45 10.497 -7.707 10.609 1.00 0.00 +ATOM 136 O SLV A 46 4.299 3.764 5.533 1.00 0.00 +ATOM 137 H SLV A 46 3.746 4.545 5.592 1.00 0.00 +ATOM 138 H1 SLV A 46 5.129 4.032 5.134 1.00 0.00 +ATOM 139 O SLV A 47 -9.635 -2.011 10.009 1.00 0.00 +ATOM 140 H SLV A 47 -9.538 -1.789 9.081 1.00 0.00 +ATOM 141 H1 SLV A 47 -9.478 -1.209 10.511 1.00 0.00 +ATOM 142 O SLV A 48 5.536 -7.566 -3.515 1.00 0.00 +ATOM 143 H SLV A 48 4.732 -8.087 -3.569 1.00 0.00 +ATOM 144 H1 SLV A 48 5.281 -6.643 -3.563 1.00 0.00 +ATOM 145 O SLV A 49 -6.241 -0.877 5.431 1.00 0.00 +ATOM 146 H SLV A 49 -6.673 -1.561 5.946 1.00 0.00 +ATOM 147 H1 SLV A 49 -6.632 -0.888 4.556 1.00 0.00 +ATOM 148 O SLV A 50 5.635 4.286 -4.693 1.00 0.00 +ATOM 149 H SLV A 50 5.099 4.185 -3.904 1.00 0.00 +ATOM 150 H1 SLV A 50 5.631 5.217 -4.923 1.00 0.00 +ATOM 151 O SLV A 51 2.920 -7.749 3.009 1.00 0.00 +ATOM 152 H SLV A 51 3.334 -8.568 2.729 1.00 0.00 +ATOM 153 H1 SLV A 51 3.620 -7.161 3.300 1.00 0.00 +ATOM 154 O SLV A 52 -3.845 -3.783 5.370 1.00 0.00 +ATOM 155 H SLV A 52 -3.274 -4.504 5.098 1.00 0.00 +ATOM 156 H1 SLV A 52 -4.699 -3.925 4.958 1.00 0.00 +ATOM 157 O SLV A 53 -3.140 8.885 -7.425 1.00 0.00 +ATOM 158 H SLV A 53 -3.769 9.508 -7.794 1.00 0.00 +ATOM 159 H1 SLV A 53 -2.609 9.361 -6.784 1.00 0.00 +ATOM 160 O SLV A 54 6.027 -4.900 5.231 1.00 0.00 +ATOM 161 H SLV A 54 5.356 -5.560 5.416 1.00 0.00 +ATOM 162 H1 SLV A 54 5.982 -4.704 4.293 1.00 0.00 +ATOM 163 O SLV A 55 -4.688 4.939 3.226 1.00 0.00 +ATOM 164 H SLV A 55 -4.835 5.256 4.119 1.00 0.00 +ATOM 165 H1 SLV A 55 -5.459 4.426 2.976 1.00 0.00 +ATOM 166 O SLV A 56 5.922 -3.138 -0.342 1.00 0.00 +ATOM 167 H SLV A 56 6.064 -3.304 0.592 1.00 0.00 +ATOM 168 H1 SLV A 56 5.555 -3.939 -0.720 1.00 0.00 +ATOM 169 O SLV A 57 -0.565 -4.575 -7.632 1.00 0.00 +ATOM 170 H SLV A 57 -0.627 -3.732 -8.084 1.00 0.00 +ATOM 171 H1 SLV A 57 0.320 -4.914 -7.782 1.00 0.00 +ATOM 172 O SLV A 58 0.951 10.341 4.673 1.00 0.00 +ATOM 173 H SLV A 58 1.185 9.416 4.771 1.00 0.00 +ATOM 174 H1 SLV A 58 -0.006 10.391 4.651 1.00 0.00 +ATOM 175 O SLV A 59 -2.540 3.229 -2.987 1.00 0.00 +ATOM 176 H SLV A 59 -3.373 2.764 -2.886 1.00 0.00 +ATOM 177 H1 SLV A 59 -2.565 3.990 -2.404 1.00 0.00 +ATOM 178 O SLV A 60 4.652 -9.841 -6.598 1.00 0.00 +ATOM 179 H SLV A 60 4.275 -10.653 -6.254 1.00 0.00 +ATOM 180 H1 SLV A 60 4.286 -9.705 -7.474 1.00 0.00 +ATOM 181 O SLV A 61 10.078 -7.062 4.445 1.00 0.00 +ATOM 182 H SLV A 61 10.655 -7.788 4.691 1.00 0.00 +ATOM 183 H1 SLV A 61 10.268 -6.333 5.038 1.00 0.00 +ATOM 184 O SLV A 62 4.116 3.636 -0.701 1.00 0.00 +ATOM 185 H SLV A 62 3.390 3.012 -0.627 1.00 0.00 +ATOM 186 H1 SLV A 62 4.828 3.191 -1.164 1.00 0.00 +ATOM 187 O SLV A 63 -2.534 -5.712 -2.083 1.00 0.00 +ATOM 188 H SLV A 63 -2.182 -6.179 -1.323 1.00 0.00 +ATOM 189 H1 SLV A 63 -3.045 -4.972 -1.752 1.00 0.00 +ATOM 190 O SLV A 64 -6.225 -2.278 -4.579 1.00 0.00 +ATOM 191 H SLV A 64 -6.707 -1.706 -5.180 1.00 0.00 +ATOM 192 H1 SLV A 64 -5.345 -2.395 -4.941 1.00 0.00 +ATOM 193 O SLV A 65 6.536 -7.654 -6.124 1.00 0.00 +ATOM 194 H SLV A 65 7.033 -8.473 -6.166 1.00 0.00 +ATOM 195 H1 SLV A 65 7.146 -6.964 -5.855 1.00 0.00 +ATOM 196 O SLV A 66 7.295 6.523 -1.109 1.00 0.00 +ATOM 197 H SLV A 66 7.936 7.227 -0.991 1.00 0.00 +ATOM 198 H1 SLV A 66 6.452 6.849 -0.789 1.00 0.00 +ATOM 199 O SLV A 67 -8.145 4.432 8.011 1.00 0.00 +ATOM 200 H SLV A 67 -8.080 4.002 8.866 1.00 0.00 +ATOM 201 H1 SLV A 67 -7.996 5.369 8.151 1.00 0.00 +ATOM 202 O SLV A 68 -0.875 -7.724 9.022 1.00 0.00 +ATOM 203 H SLV A 68 -0.175 -8.015 9.611 1.00 0.00 +ATOM 204 H1 SLV A 68 -0.888 -6.765 9.048 1.00 0.00 +ATOM 205 O SLV A 69 6.746 10.233 -1.144 1.00 0.00 +ATOM 206 H SLV A 69 6.607 9.574 -0.461 1.00 0.00 +ATOM 207 H1 SLV A 69 5.900 10.651 -1.313 1.00 0.00 +ATOM 208 O SLV A 70 -5.913 8.216 7.121 1.00 0.00 +ATOM 209 H SLV A 70 -6.688 8.535 6.654 1.00 0.00 +ATOM 210 H1 SLV A 70 -5.516 7.532 6.580 1.00 0.00 +ATOM 211 O SLV A 71 8.531 9.712 5.900 1.00 0.00 +ATOM 212 H SLV A 71 7.856 9.039 5.797 1.00 0.00 +ATOM 213 H1 SLV A 71 8.978 9.543 6.732 1.00 0.00 +ATOM 214 O SLV A 72 -4.362 -4.800 -7.768 1.00 0.00 +ATOM 215 H SLV A 72 -4.125 -4.442 -6.910 1.00 0.00 +ATOM 216 H1 SLV A 72 -3.847 -5.599 -7.895 1.00 0.00 +ATOM 217 O SLV A 73 -4.878 10.301 3.913 1.00 0.00 +ATOM 218 H SLV A 73 -4.573 10.615 4.767 1.00 0.00 +ATOM 219 H1 SLV A 73 -4.444 9.462 3.747 1.00 0.00 +ATOM 220 O SLV A 74 -0.893 -0.818 5.697 1.00 0.00 +ATOM 221 H SLV A 74 -0.722 -1.627 6.182 1.00 0.00 +ATOM 222 H1 SLV A 74 -0.068 -0.331 5.653 1.00 0.00 +ATOM 223 O SLV A 75 1.102 -5.268 -4.825 1.00 0.00 +ATOM 224 H SLV A 75 1.850 -4.915 -4.338 1.00 0.00 +ATOM 225 H1 SLV A 75 0.317 -4.822 -4.503 1.00 0.00 +ATOM 226 O SLV A 76 -9.916 -2.983 -1.603 1.00 0.00 +ATOM 227 H SLV A 76 -9.544 -3.439 -0.846 1.00 0.00 +ATOM 228 H1 SLV A 76 -9.525 -3.369 -2.389 1.00 0.00 +ATOM 229 O SLV A 77 6.993 1.699 9.672 1.00 0.00 +ATOM 230 H SLV A 77 6.084 1.449 9.498 1.00 0.00 +ATOM 231 H1 SLV A 77 7.050 1.942 10.598 1.00 0.00 +ATOM 232 O SLV A 78 2.896 -7.891 10.305 1.00 0.00 +ATOM 233 H SLV A 78 2.415 -7.065 10.390 1.00 0.00 +ATOM 234 H1 SLV A 78 2.321 -8.590 10.622 1.00 0.00 +ATOM 235 O SLV A 79 7.124 6.588 -10.604 1.00 0.00 +ATOM 236 H SLV A 79 7.784 6.103 -10.105 1.00 0.00 +ATOM 237 H1 SLV A 79 6.336 6.042 -10.641 1.00 0.00 +ATOM 238 O SLV A 80 -7.171 -7.036 0.696 1.00 0.00 +ATOM 239 H SLV A 80 -8.056 -7.048 0.328 1.00 0.00 +ATOM 240 H1 SLV A 80 -6.763 -7.878 0.489 1.00 0.00 +ATOM 241 O SLV A 81 8.966 1.370 5.080 1.00 0.00 +ATOM 242 H SLV A 81 9.841 1.754 5.170 1.00 0.00 +ATOM 243 H1 SLV A 81 8.337 2.011 5.417 1.00 0.00 +ATOM 244 O SLV A 82 -4.595 -5.047 -10.656 1.00 0.00 +ATOM 245 H SLV A 82 -4.926 -5.912 -10.404 1.00 0.00 +ATOM 246 H1 SLV A 82 -5.338 -4.442 -10.642 1.00 0.00 +ATOM 247 O SLV A 83 0.291 -4.243 7.414 1.00 0.00 +ATOM 248 H SLV A 83 0.675 -5.121 7.451 1.00 0.00 +ATOM 249 H1 SLV A 83 0.039 -4.004 8.308 1.00 0.00 +ATOM 250 O SLV A 84 0.547 3.754 4.462 1.00 0.00 +ATOM 251 H SLV A 84 1.057 4.335 5.029 1.00 0.00 +ATOM 252 H1 SLV A 84 -0.380 3.919 4.645 1.00 0.00 +ATOM 253 O SLV A 85 -3.958 -8.130 -5.683 1.00 0.00 +ATOM 254 H SLV A 85 -4.187 -7.198 -5.687 1.00 0.00 +ATOM 255 H1 SLV A 85 -4.598 -8.578 -5.127 1.00 0.00 +ATOM 256 O SLV A 86 -1.420 1.558 8.617 1.00 0.00 +ATOM 257 H SLV A 86 -2.132 2.160 8.394 1.00 0.00 +ATOM 258 H1 SLV A 86 -1.198 1.709 9.538 1.00 0.00 +ATOM 259 O SLV A 87 -2.387 -7.310 -9.725 1.00 0.00 +ATOM 260 H SLV A 87 -3.019 -7.883 -9.288 1.00 0.00 +ATOM 261 H1 SLV A 87 -2.586 -7.330 -10.663 1.00 0.00 +ATOM 262 O SLV A 88 6.744 9.622 2.600 1.00 0.00 +ATOM 263 H SLV A 88 5.825 9.884 2.673 1.00 0.00 +ATOM 264 H1 SLV A 88 7.225 10.368 2.235 1.00 0.00 +ATOM 265 O SLV A 89 -9.577 -9.631 -9.970 1.00 0.00 +ATOM 266 H SLV A 89 -8.961 -10.214 -10.418 1.00 0.00 +ATOM 267 H1 SLV A 89 -9.771 -8.906 -10.568 1.00 0.00 +ATOM 268 O SLV A 90 -3.286 -2.587 0.132 1.00 0.00 +ATOM 269 H SLV A 90 -2.386 -2.703 -0.177 1.00 0.00 +ATOM 270 H1 SLV A 90 -3.571 -1.713 -0.141 1.00 0.00 +ATOM 271 O SLV A 91 1.028 -1.722 -0.963 1.00 0.00 +ATOM 272 H SLV A 91 0.553 -1.567 -1.782 1.00 0.00 +ATOM 273 H1 SLV A 91 1.605 -0.970 -0.820 1.00 0.00 +ATOM 274 O SLV A 92 -2.716 7.036 1.118 1.00 0.00 +ATOM 275 H SLV A 92 -2.922 6.143 1.400 1.00 0.00 +ATOM 276 H1 SLV A 92 -1.804 7.209 1.360 1.00 0.00 +ATOM 277 O SLV A 93 7.514 -0.477 -1.154 1.00 0.00 +ATOM 278 H SLV A 93 6.595 -0.528 -0.884 1.00 0.00 +ATOM 279 H1 SLV A 93 7.951 -1.267 -0.831 1.00 0.00 +ATOM 280 O SLV A 94 -0.788 -7.246 2.442 1.00 0.00 +ATOM 281 H SLV A 94 -0.258 -6.462 2.598 1.00 0.00 +ATOM 282 H1 SLV A 94 -1.067 -7.224 1.524 1.00 0.00 +ATOM 283 O SLV A 95 0.504 -4.675 -0.870 1.00 0.00 +ATOM 284 H SLV A 95 -0.247 -4.421 -0.330 1.00 0.00 +ATOM 285 H1 SLV A 95 0.283 -4.470 -1.780 1.00 0.00 +ATOM 286 O SLV A 96 -5.951 -4.898 -2.029 1.00 0.00 +ATOM 287 H SLV A 96 -6.801 -5.317 -1.879 1.00 0.00 +ATOM 288 H1 SLV A 96 -6.117 -4.080 -2.500 1.00 0.00 +ATOM 289 O SLV A 97 -3.960 1.678 -5.963 1.00 0.00 +ATOM 290 H SLV A 97 -3.684 1.500 -6.865 1.00 0.00 +ATOM 291 H1 SLV A 97 -3.227 1.448 -5.390 1.00 0.00 +ATOM 292 O SLV A 98 7.388 -4.143 7.587 1.00 0.00 +ATOM 293 H SLV A 98 7.627 -4.063 8.513 1.00 0.00 +ATOM 294 H1 SLV A 98 7.983 -4.783 7.193 1.00 0.00 +ATOM 295 O SLV A 99 3.483 -2.758 -2.573 1.00 0.00 +ATOM 296 H SLV A 99 3.136 -3.265 -1.836 1.00 0.00 +ATOM 297 H1 SLV A 99 3.791 -1.920 -2.222 1.00 0.00 +ATOM 298 O SLV A 100 -1.329 1.626 2.830 1.00 0.00 +ATOM 299 H SLV A 100 -0.381 1.559 2.965 1.00 0.00 +ATOM 300 H1 SLV A 100 -1.754 1.295 3.623 1.00 0.00 +ATOM 301 C URA B 101 0.677 6.018 -6.425 1.00 0.00 +ATOM 302 O URA B 101 0.094 5.079 -5.935 1.00 0.00 +ATOM 303 N URA B 101 1.897 5.899 -7.026 1.00 0.00 +ATOM 304 N1 URA B 101 0.170 7.285 -6.424 1.00 0.00 +ATOM 305 H URA B 101 2.317 4.988 -7.054 1.00 0.00 +ATOM 306 H1 URA B 101 2.386 6.673 -7.434 1.00 0.00 +ATOM 307 H2 URA B 101 -0.724 7.432 -5.996 1.00 0.00 +ATOM 308 H3 URA B 101 0.649 8.068 -6.829 1.00 0.00 +ATOM 309 C URA B 102 1.670 -0.056 -4.617 1.00 0.00 +ATOM 310 O URA B 102 0.779 0.733 -4.403 1.00 0.00 +ATOM 311 N URA B 102 1.443 -1.384 -4.838 1.00 0.00 +ATOM 312 N1 URA B 102 2.985 0.306 -4.658 1.00 0.00 +ATOM 313 H URA B 102 0.494 -1.706 -4.818 1.00 0.00 +ATOM 314 H1 URA B 102 2.177 -2.044 -5.016 1.00 0.00 +ATOM 315 H2 URA B 102 3.210 1.271 -4.502 1.00 0.00 +ATOM 316 H3 URA B 102 3.728 -0.344 -4.835 1.00 0.00 +ATOM 317 C URA B 103 3.087 -6.943 -0.342 1.00 0.00 +ATOM 318 O URA B 103 3.999 -6.899 -1.135 1.00 0.00 +ATOM 319 N URA B 103 2.327 -8.060 -0.151 1.00 0.00 +ATOM 320 N1 URA B 103 2.732 -5.879 0.436 1.00 0.00 +ATOM 321 H URA B 103 2.543 -8.872 -0.698 1.00 0.00 +ATOM 322 H1 URA B 103 1.570 -8.103 0.504 1.00 0.00 +ATOM 323 H2 URA B 103 3.258 -5.031 0.337 1.00 0.00 +ATOM 324 H3 URA B 103 1.977 -5.910 1.095 1.00 0.00 +ATOM 325 C URA B 104 10.089 -8.694 0.040 1.00 0.00 +ATOM 326 O URA B 104 10.681 -7.644 -0.058 1.00 0.00 +ATOM 327 N URA B 104 9.545 -9.128 1.215 1.00 0.00 +ATOM 328 N1 URA B 104 9.910 -9.543 -1.013 1.00 0.00 +ATOM 329 H URA B 104 9.648 -8.542 2.022 1.00 0.00 +ATOM 330 H1 URA B 104 9.053 -9.996 1.303 1.00 0.00 +ATOM 331 H2 URA B 104 10.289 -9.274 -1.901 1.00 0.00 +ATOM 332 H3 URA B 104 9.419 -10.414 -0.937 1.00 0.00 +ATOM 333 C URA B 105 -0.196 -1.593 2.318 1.00 0.00 +ATOM 334 O URA B 105 -0.932 -0.934 1.621 1.00 0.00 +ATOM 335 N URA B 105 1.143 -1.346 2.421 1.00 0.00 +ATOM 336 N1 URA B 105 -0.634 -2.646 3.068 1.00 0.00 +ATOM 337 H URA B 105 1.519 -0.583 1.889 1.00 0.00 +ATOM 338 H1 URA B 105 1.759 -1.888 2.996 1.00 0.00 +ATOM 339 H2 URA B 105 -1.610 -2.873 3.032 1.00 0.00 +ATOM 340 H3 URA B 105 -0.028 -3.195 3.648 1.00 0.00 +ATOM 341 C URA B 106 4.633 7.362 9.085 1.00 0.00 +ATOM 342 O URA B 106 4.648 6.696 8.076 1.00 0.00 +ATOM 343 N URA B 106 5.765 7.675 9.780 1.00 0.00 +ATOM 344 N1 URA B 106 3.483 7.863 9.623 1.00 0.00 +ATOM 345 H URA B 106 6.639 7.331 9.430 1.00 0.00 +ATOM 346 H1 URA B 106 5.759 8.227 10.617 1.00 0.00 +ATOM 347 H2 URA B 106 2.620 7.664 9.152 1.00 0.00 +ATOM 348 H3 URA B 106 3.464 8.416 10.459 1.00 0.00 +ATOM 349 C URA B 107 -4.146 -6.678 1.299 1.00 0.00 +ATOM 350 O URA B 107 -4.091 -7.330 0.283 1.00 0.00 +ATOM 351 N URA B 107 -3.868 -7.202 2.529 1.00 0.00 +ATOM 352 N1 URA B 107 -4.490 -5.357 1.313 1.00 0.00 +ATOM 353 H URA B 107 -3.611 -8.170 2.577 1.00 0.00 +ATOM 354 H1 URA B 107 -3.912 -6.667 3.375 1.00 0.00 +ATOM 355 H2 URA B 107 -4.704 -4.920 0.437 1.00 0.00 +ATOM 356 H3 URA B 107 -4.536 -4.812 2.153 1.00 0.00 +ATOM 357 C URA B 108 -7.785 -4.117 -5.916 1.00 0.00 +ATOM 358 O URA B 108 -6.819 -4.030 -6.637 1.00 0.00 +ATOM 359 N URA B 108 -7.891 -5.055 -4.930 1.00 0.00 +ATOM 360 N1 URA B 108 -8.862 -3.285 -6.020 1.00 0.00 +ATOM 361 H URA B 108 -7.127 -5.695 -4.810 1.00 0.00 +ATOM 362 H1 URA B 108 -8.689 -5.133 -4.329 1.00 0.00 +ATOM 363 H2 URA B 108 -8.839 -2.575 -6.728 1.00 0.00 +ATOM 364 H3 URA B 108 -9.666 -3.352 -5.425 1.00 0.00 +ATOM 365 C URA B 109 -0.079 -8.731 -8.571 1.00 0.00 +ATOM 366 O URA B 109 0.752 -8.013 -9.077 1.00 0.00 +ATOM 367 N URA B 109 -0.915 -8.308 -7.579 1.00 0.00 +ATOM 368 N1 URA B 109 -0.258 -10.031 -8.944 1.00 0.00 +ATOM 369 H URA B 109 -0.826 -7.360 -7.264 1.00 0.00 +ATOM 370 H1 URA B 109 -1.606 -8.898 -7.155 1.00 0.00 +ATOM 371 H2 URA B 109 0.330 -10.395 -9.670 1.00 0.00 +ATOM 372 H3 URA B 109 -0.945 -10.631 -8.528 1.00 0.00 +ATOM 373 N AMK C 110 -2.386 -9.835 0.703 1.00 0.00 +ATOM 374 H AMK C 110 -1.769 -10.637 0.676 1.00 0.00 +ATOM 375 H1 AMK C 110 -3.324 -10.162 0.507 1.00 0.00 +ATOM 376 H2 AMK C 110 -2.115 -9.213 -0.049 1.00 0.00 +ATOM 377 N AMK C 111 7.231 -7.665 3.382 1.00 0.00 +ATOM 378 H AMK C 111 7.425 -7.035 2.613 1.00 0.00 +ATOM 379 H1 AMK C 111 6.261 -7.946 3.312 1.00 0.00 +ATOM 380 H2 AMK C 111 7.339 -7.141 4.242 1.00 0.00 +ATOM 381 N AMK C 112 7.464 6.040 4.931 1.00 0.00 +ATOM 382 H AMK C 112 8.417 6.211 5.227 1.00 0.00 +ATOM 383 H1 AMK C 112 7.226 6.741 4.241 1.00 0.00 +ATOM 384 H2 AMK C 112 6.862 6.182 5.733 1.00 0.00 +ATOM 385 N AMK C 113 -1.216 1.146 -0.367 1.00 0.00 +ATOM 386 H AMK C 113 -1.972 0.487 -0.508 1.00 0.00 +ATOM 387 H1 AMK C 113 -1.529 2.049 -0.698 1.00 0.00 +ATOM 388 H2 AMK C 113 -0.442 0.855 -0.953 1.00 0.00 +ATOM 389 N AMK C 114 3.121 -4.531 4.069 1.00 0.00 +ATOM 390 H AMK C 114 3.343 -4.170 3.149 1.00 0.00 +ATOM 391 H1 AMK C 114 2.151 -4.820 4.060 1.00 0.00 +ATOM 392 H2 AMK C 114 3.207 -3.766 4.728 1.00 0.00 +ATOM 393 N AMK C 115 -5.438 -7.423 5.533 1.00 0.00 +ATOM 394 H AMK C 115 -6.361 -7.008 5.546 1.00 0.00 +ATOM 395 H1 AMK C 115 -5.532 -8.393 5.806 1.00 0.00 +ATOM 396 H2 AMK C 115 -4.882 -6.957 6.241 1.00 0.00 +ATOM 397 N AMK C 116 2.365 -7.740 -5.367 1.00 0.00 +ATOM 398 H AMK C 116 2.501 -8.717 -5.140 1.00 0.00 +ATOM 399 H1 AMK C 116 1.609 -7.682 -6.037 1.00 0.00 +ATOM 400 H2 AMK C 116 3.207 -7.411 -5.826 1.00 0.00 +ATOM 401 N AMK C 117 7.998 4.971 -7.608 1.00 0.00 +ATOM 402 H AMK C 117 9.009 5.027 -7.629 1.00 0.00 +ATOM 403 H1 AMK C 117 7.651 5.827 -7.196 1.00 0.00 +ATOM 404 H2 AMK C 117 7.745 4.208 -6.991 1.00 0.00 +ATOM 405 N AMK C 118 -2.399 8.234 -1.783 1.00 0.00 +ATOM 406 H AMK C 118 -1.594 7.674 -1.534 1.00 0.00 +ATOM 407 H1 AMK C 118 -3.144 7.602 -2.046 1.00 0.00 +ATOM 408 H2 AMK C 118 -2.154 8.778 -2.602 1.00 0.00 +ATOM 409 N AMK C 119 9.273 2.289 1.861 1.00 0.00 +ATOM 410 H AMK C 119 9.328 3.033 2.545 1.00 0.00 +ATOM 411 H1 AMK C 119 8.344 2.307 1.461 1.00 0.00 +ATOM 412 H2 AMK C 119 9.378 1.410 2.354 1.00 0.00 +ATOM 413 N AMK C 120 9.188 -1.124 6.809 1.00 0.00 +ATOM 414 H AMK C 120 8.372 -0.696 7.230 1.00 0.00 +ATOM 415 H1 AMK C 120 8.984 -1.276 5.829 1.00 0.00 +ATOM 416 H2 AMK C 120 9.316 -2.032 7.240 1.00 0.00 +ATOM 417 N AMK C 121 6.555 -4.283 -7.539 1.00 0.00 +ATOM 418 H AMK C 121 6.012 -3.489 -7.224 1.00 0.00 +ATOM 419 H1 AMK C 121 5.960 -5.100 -7.494 1.00 0.00 +ATOM 420 H2 AMK C 121 7.313 -4.417 -6.880 1.00 0.00 +ATOM 421 N AMK C 122 -0.710 -8.072 -3.373 1.00 0.00 +ATOM 422 H AMK C 122 -0.010 -8.549 -3.928 1.00 0.00 +ATOM 423 H1 AMK C 122 -0.920 -7.194 -3.831 1.00 0.00 +ATOM 424 H2 AMK C 122 -0.295 -7.857 -2.474 1.00 0.00 +ATOM 425 N AMK C 123 -5.185 0.148 -2.399 1.00 0.00 +ATOM 426 H AMK C 123 -6.010 -0.425 -2.524 1.00 0.00 +ATOM 427 H1 AMK C 123 -5.492 1.104 -2.266 1.00 0.00 +ATOM 428 H2 AMK C 123 -4.654 0.114 -3.261 1.00 0.00 +ATOM 429 N AMK C 124 8.679 -6.804 -3.209 1.00 0.00 +ATOM 430 H AMK C 124 8.252 -7.683 -2.945 1.00 0.00 +ATOM 431 H1 AMK C 124 9.527 -6.698 -2.667 1.00 0.00 +ATOM 432 H2 AMK C 124 8.046 -6.061 -2.936 1.00 0.00 +END diff --git a/examples/larutan/UreaAirAmonia/SistemLarutan/tleap.in b/examples/larutan/UreaAirAmonia/SistemLarutan/tleap.in new file mode 100644 index 0000000..36b04c3 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/SistemLarutan/tleap.in @@ -0,0 +1,13 @@ +source leaprc.gaff +loadamberparams /opt/conda/dat/leap/parm/frcmod.ions1lm_iod +loadoff ../urea/URA.lib +loadamberparams ../urea/urea.frcmod +loadoff ../amoniak/AMK.lib +loadamberparams ../amoniak/amoniak.frcmod +loadoff ../air/air.lib +loadamberparams ../air/air.frcmod +SYSTEM = loadpdb system_init.pdb +list +saveamberparm SYSTEM system.prmtop system.inpcrd +savepdb SYSTEM system.pdb +quit diff --git a/examples/larutan/UreaAirAmonia/air/ANTECHAMBER_AC.AC b/examples/larutan/UreaAirAmonia/air/ANTECHAMBER_AC.AC new file mode 100644 index 0000000..728aac4 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/ANTECHAMBER_AC.AC @@ -0,0 +1,7 @@ +CHARGE 0.00 ( 0 ) +Formula: H2 O1 +ATOM 1 O SLV 1 -3.616 1.682 -0.006 0.000000 oh +ATOM 2 H SLV 0 -2.627 1.640 0.004 0.000000 ho +ATOM 3 H1 SLV 0 -3.905 0.762 0.218 0.000000 ho +BOND 1 1 2 0 O H +BOND 2 1 3 0 O H1 diff --git a/examples/larutan/UreaAirAmonia/air/ANTECHAMBER_AC.AC0 b/examples/larutan/UreaAirAmonia/air/ANTECHAMBER_AC.AC0 new file mode 100644 index 0000000..9a72317 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/ANTECHAMBER_AC.AC0 @@ -0,0 +1,7 @@ +CHARGE 0.00 ( 0 ) +Formula: H2 O1 +ATOM 1 O SLV 1 -3.616 1.682 -0.006 0.000000 O +ATOM 2 H SLV 0 -2.627 1.640 0.004 0.000000 H +ATOM 3 H1 SLV 0 -3.905 0.762 0.218 0.000000 H +BOND 1 1 2 0 O H +BOND 2 1 3 0 O H1 diff --git a/examples/larutan/UreaAirAmonia/air/ANTECHAMBER_AM1BCC.AC b/examples/larutan/UreaAirAmonia/air/ANTECHAMBER_AM1BCC.AC new file mode 100644 index 0000000..0424dad --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/ANTECHAMBER_AM1BCC.AC @@ -0,0 +1,7 @@ +CHARGE 0.00 ( 0 ) +Formula: H2 O1 +ATOM 1 O SLV 1 -3.616 1.682 -0.006 -0.383000 31 +ATOM 2 H SLV 0 -2.627 1.640 0.004 0.191000 91 +ATOM 3 H1 SLV 0 -3.905 0.762 0.218 0.191000 91 +BOND 1 1 2 0 O H +BOND 2 1 3 0 O H1 diff --git a/examples/larutan/UreaAirAmonia/air/ANTECHAMBER_AM1BCC_PRE.AC b/examples/larutan/UreaAirAmonia/air/ANTECHAMBER_AM1BCC_PRE.AC new file mode 100644 index 0000000..77dac38 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/ANTECHAMBER_AM1BCC_PRE.AC @@ -0,0 +1,7 @@ +CHARGE 0.00 ( 0 ) +Formula: H2 O1 +ATOM 1 O SLV 1 -3.616 1.682 -0.006 -0.383000 oh +ATOM 2 H SLV 0 -2.627 1.640 0.004 0.191000 ho +ATOM 3 H1 SLV 0 -3.905 0.762 0.218 0.191000 ho +BOND 1 1 2 0 O H +BOND 2 1 3 0 O H1 diff --git a/examples/larutan/UreaAirAmonia/air/ANTECHAMBER_BOND_TYPE.AC b/examples/larutan/UreaAirAmonia/air/ANTECHAMBER_BOND_TYPE.AC new file mode 100644 index 0000000..9a72317 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/ANTECHAMBER_BOND_TYPE.AC @@ -0,0 +1,7 @@ +CHARGE 0.00 ( 0 ) +Formula: H2 O1 +ATOM 1 O SLV 1 -3.616 1.682 -0.006 0.000000 O +ATOM 2 H SLV 0 -2.627 1.640 0.004 0.000000 H +ATOM 3 H1 SLV 0 -3.905 0.762 0.218 0.000000 H +BOND 1 1 2 0 O H +BOND 2 1 3 0 O H1 diff --git a/examples/larutan/UreaAirAmonia/air/ANTECHAMBER_BOND_TYPE.AC0 b/examples/larutan/UreaAirAmonia/air/ANTECHAMBER_BOND_TYPE.AC0 new file mode 100644 index 0000000..9a72317 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/ANTECHAMBER_BOND_TYPE.AC0 @@ -0,0 +1,7 @@ +CHARGE 0.00 ( 0 ) +Formula: H2 O1 +ATOM 1 O SLV 1 -3.616 1.682 -0.006 0.000000 O +ATOM 2 H SLV 0 -2.627 1.640 0.004 0.000000 H +ATOM 3 H1 SLV 0 -3.905 0.762 0.218 0.000000 H +BOND 1 1 2 0 O H +BOND 2 1 3 0 O H1 diff --git a/examples/larutan/UreaAirAmonia/air/ANTECHAMBER_GAS.AC b/examples/larutan/UreaAirAmonia/air/ANTECHAMBER_GAS.AC new file mode 100644 index 0000000..728aac4 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/ANTECHAMBER_GAS.AC @@ -0,0 +1,7 @@ +CHARGE 0.00 ( 0 ) +Formula: H2 O1 +ATOM 1 O SLV 1 -3.616 1.682 -0.006 0.000000 oh +ATOM 2 H SLV 0 -2.627 1.640 0.004 0.000000 ho +ATOM 3 H1 SLV 0 -3.905 0.762 0.218 0.000000 ho +BOND 1 1 2 0 O H +BOND 2 1 3 0 O H1 diff --git a/examples/larutan/UreaAirAmonia/air/ANTECHAMBER_GAS_AT.AC b/examples/larutan/UreaAirAmonia/air/ANTECHAMBER_GAS_AT.AC new file mode 100644 index 0000000..00d4109 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/ANTECHAMBER_GAS_AT.AC @@ -0,0 +1,7 @@ +CHARGE 0.00 ( 0 ) +Formula: H2 O1 +ATOM 1 O SLV 1 -3.616 1.682 -0.006 0.000000 o3 +ATOM 2 H SLV 0 -2.627 1.640 0.004 0.000000 h +ATOM 3 H1 SLV 0 -3.905 0.762 0.218 0.000000 h +BOND 1 1 2 0 O H +BOND 2 1 3 0 O H1 diff --git a/examples/larutan/UreaAirAmonia/air/ATOMTYPE.INF b/examples/larutan/UreaAirAmonia/air/ATOMTYPE.INF new file mode 100644 index 0000000..add9b04 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/ATOMTYPE.INF @@ -0,0 +1,29 @@ +==================================================================================== +-------------------------------ring property (I)------------------------------------ + +==================================================================================== +-------------------------------ring property (II)------------------------------------ + +==================================================================================== +-------------------------------ring property (III)----------------------------------- +atom[ 1] (O ) is not in any ring (nr[1]=1) +atom[ 2] (H ) is not in any ring (nr[2]=1) +atom[ 3] (H1 ) is not in any ring (nr[3]=1) + +==================================================================================== +-------------------------------aromatic property------------------------------------ + +==================================================================================== +-------------------------------electronic property---------------------------------- +atom [ 1] (O ) is an electron-withdrew atom +atom [ 2] (H ) is not an electron-withdrew atom +atom [ 3] (H1 ) is not an electron-withdrew atom + +==================================================================================== +--------------------------------connectivity property------------------------------- +atom[ 1] (O ) 2 H +atom[ 1] (O ) 3 H1 +atom[ 2] (H ) 1 O +atom[ 3] (H1 ) 1 O +----------------------------------------END----------------------------------------- + diff --git a/examples/larutan/UreaAirAmonia/air/H-H.skf b/examples/larutan/UreaAirAmonia/air/H-H.skf new file mode 100644 index 0000000..b52fec9 --- /dev/null +++ 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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -4.795042515214E-05 +Spline +12 2 +5.740312688950003e+00 3.697241079177915e+00 -2.930620190713554e-03 +1.40000 1.45000 1.011638465424432e-02 -7.489388746430385e-02 2.149571662680685e-01 -2.730207403653826e-01 +1.45000 1.50000 6.874955604153622e-03 -5.544582639023736e-02 1.740040552132611e-01 -2.397928568569115e-01 +1.50000 1.55000 4.507700315567791e-03 -3.984386729533808e-02 1.380351266847243e-01 -2.115361891729223e-01 +1.55000 1.60000 2.834152743866082e-03 -2.762687604566256e-02 1.063046983087859e-01 -1.819708869977533e-01 +1.60000 1.65000 1.695824326480199e-03 -1.836118786726710e-02 7.900906525912292e-02 -1.525727047309799e-01 +1.65000 1.70000 9.562160081732808e-04 -1.160457662683718e-02 5.612315954947602e-02 -1.227564527695125e-01 +1.70000 1.75000 5.009505191089225e-04 -6.912934067660918e-03 3.770969163404912e-02 -9.338713512639965e-02 +1.75000 1.80000 2.379046529201993e-04 -3.842368417704001e-03 2.370162136508916e-02 -6.255194767253923e-02 +1.80000 1.85000 9.722129198865463e-05 -1.941345888739128e-03 1.431882921420827e-02 -4.151716935146869e-02 +1.85000 1.90000 3.076142441828529e-05 -8.208417374543154e-04 8.091253811487960e-03 -3.096913059998761e-02 +1.90000 1.95000 6.076330749291012e-06 -2.439848358054277e-04 3.445884221489834e-03 -1.689623072730800e-02 +1.95000 2.00000 3.797706718307116e-07 -2.611814411125418e-05 9.114496123936323e-04 -2.238508462306482e-02 3.336279241457987e-01 -2.046484624896709e+00 + + + H-H.skf + Maximilian Kubillus (kubillus@kit.edu) + 2015, Jan. 20 + H + c5aab1a95fc9619ea78071d63571ed22 + $Id: H-H.skf 4884 2015-07-21 11:47:07Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/H-H.skf $ + + + H + C + 2260d05de1ae3c3596c3bff20f8a27ef + trunk/skful/3ob + + + C + H + 017bfdd5f93a046298843df45fe906f4 + trunk/skful/3ob + + + H + N + 33252cbeb2343ea9d4cd6145820cc620 + trunk/skful/3ob + + + N + H + a9e0e17d96d1823527ca91340093e297 + trunk/skful/3ob + + + H + O + 06d5e2b4d70f25363c97f60ad9c4b2b8 + trunk/skful/3ob + + + O + H + e513d89b71e217d4669e8ae2676724d7 + trunk/skful/3ob + + + H + P + 987d0355ca7a0fda6d1b5224b8f91027 + trunk/skful/3ob + + + P + H + e983c68822a5ef24d76f2658a176ef1c + trunk/skful/3ob + + + H + S + ecf0c78984a409afaeb5282d9f607536 + trunk/skful/3ob + + + S + H + 79597bbc0055e41a35f4ade06b25bf5a + trunk/skful/3ob + + + H + Mg + e8886dfdc2f5774b1d143611290f8693 + trunk/skful/3ob + + + Mg + H + 5d44f44734c219178747ceb09a81b8c8 + trunk/skful/3ob + + + H + Zn + 2c29f99fccb7ee1142b96f760968eb5a + trunk/skful/3ob + + + Zn + H + 3e51deb7bff44294d6ee47c8431ef3c0 + trunk/skful/3ob + + + H + Na + c0413d976e2c382675ede472ded43d8d + trunk/skful/3ob + + + Na + H + 6b695f4a74967bc2b4ee56555aaf5d99 + trunk/skful/3ob + + + H + Ca + 4e8718bebd0578d720978a94929e0a70 + trunk/skful/3ob + + + Ca + H + f369bd368f31f5214bcd0d5cdba6c9c4 + trunk/skful/3ob + + + H + K + 8fec315d1f4b7f2e8e53d8666bc1b431 + trunk/skful/3ob + + + K + H + 1c7d72222a5327ddcb691f09de5e2568 + trunk/skful/3ob + + + H + F + 49054cc9f5fa8264c5096d1cc063672e + trunk/skful/3ob + + + F + H + e3bbf6a15ca5ef530453658f8210604e + trunk/skful/3ob + + + H + Cl + 657c5b42e8b53ae052440db9c2b097da + trunk/skful/3ob + + + Cl + H + c6564a9da6bc5c5f45f7197ed83135c8 + trunk/skful/3ob + + + H + Br + 1808d4799eb376b9f8690cba490b0561 + trunk/skful/3ob + + + Br + H + 79816f41928c48023fcc9561b4701d39 + trunk/skful/3ob + + + H + I + 2990fd7be18837a5a503ab804661eea4 + trunk/skful/3ob + + + I + H + 079def1d6651fdfb1a66ed213c8e20b8 + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 1s + no + 0.5 1.0 2.0 + 3 + 2.0 + 2.5 + 3.0 + -0.1857 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAirAmonia/air/H-O.skf b/examples/larutan/UreaAirAmonia/air/H-O.skf new file mode 100644 index 0000000..8fa9d60 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/H-O.skf @@ -0,0 +1,725 @@ +2.000000000000E-02, 550 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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3.221411329898933e-10 -2.190225836195113e-08 7.731387191755245e-07 -1.959419372104012e-05 2.991606470214968e-04 -1.857135493073565e-03 + + + H-O.skf + Maximilian Kubillus (kubillus@kit.edu) + 2015, Jan. 20 + H + O + 06d5e2b4d70f25363c97f60ad9c4b2b8 + $Id: H-O.skf 4884 2015-07-21 11:47:07Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/H-O.skf $ + + + H + c5aab1a95fc9619ea78071d63571ed22 + trunk/skful/3ob + + + O + a4ccee463dcef9092caa072542d6558e + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 1s + no + 0.5 1.0 2.0 + 3 + 2.0 + 2.5 + 3.0 + -0.1857 + + + 2s 2p + 0.50 1.26 3.17 8.00 + 3 + 2.0 + 6.0 + 2.5 2.5 + -0.1575 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAirAmonia/air/O-H.skf b/examples/larutan/UreaAirAmonia/air/O-H.skf new file mode 100644 index 0000000..8535606 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/O-H.skf @@ -0,0 +1,725 @@ +2.000000000000E-02, 550 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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3.221411329898933e-10 -2.190225836195113e-08 7.731387191755245e-07 -1.959419372104012e-05 2.991606470214968e-04 -1.857135493073565e-03 + + + O-H.skf + Maximilian Kubillus (kubillus@kit.edu) + 2015, Jan. 20 + O + H + e513d89b71e217d4669e8ae2676724d7 + $Id: O-H.skf 4884 2015-07-21 11:47:07Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/O-H.skf $ + + + O + a4ccee463dcef9092caa072542d6558e + trunk/skful/3ob + + + H + c5aab1a95fc9619ea78071d63571ed22 + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 2s 2p + no + 0.50 1.26 3.17 8.00 + 3 + 2.0 + 6.0 + 2.5 2.5 + -0.1575 + + + 1s + 0.5 1.0 2.0 + 3 + 2.0 + 2.5 + 3.0 + -0.1857 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAirAmonia/air/O-O.skf b/examples/larutan/UreaAirAmonia/air/O-O.skf new file mode 100644 index 0000000..ad73a05 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/O-O.skf @@ -0,0 +1,784 @@ +2.000000000000E-02, 450, 2 +0.0 -0.33213167 -0.87883246, -0.05577610, 0.4954 0.4954 0.4954, 0.0 4.0 2.0 +16.01, 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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-2.329396211389509e-02 +4.20000 4.25000 7.052917255821571e-04 -7.912865401469521e-03 2.844254698415358e-02 -2.825988004743483e-02 +4.25000 4.30000 3.772223379631366e-04 -5.280559803409932e-03 2.420356497703837e-02 -3.348348593859261e-02 +4.30000 4.35000 1.695178244929124e-04 -3.111329450245546e-03 1.918104208624950e-02 -3.774538729570747e-02 +4.35000 4.40000 5.718578378429567e-05 -1.476315646338407e-03 1.351923399189340e-02 -4.559641883151224e-02 +4.40000 4.45000 1.146853409316945e-05 -4.663653883853996e-04 6.679771167166466e-03 -3.306327368794037e-02 +4.45000 4.50000 7.167833808230922e-07 -4.636282432830639e-05 1.720280113975428e-03 -4.928869891643792e-02 8.173954937343337e-01 -5.270326146019801e+00 + + + O-O.skf + Maximilian Kubillus (kubillus@kit.edu) + 2015, Jan. 20 + O + a4ccee463dcef9092caa072542d6558e + $Id: O-O.skf 4884 2015-07-21 11:47:07Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/O-O.skf $ + + + O + C + 0f7c84d254cbed77e2b2727ad8ed7ab6 + trunk/skful/3ob + + + C + O + 9232ad9a082c55b1c6797f6db4ec899e + trunk/skful/3ob + + + O + H + e513d89b71e217d4669e8ae2676724d7 + trunk/skful/3ob + + + H + O + 06d5e2b4d70f25363c97f60ad9c4b2b8 + trunk/skful/3ob + + + O + N + fbc2d3208d1554b8ffec82d905e21e22 + trunk/skful/3ob + + + N + O + 4393701db615ce60d3e2c271004df6b7 + trunk/skful/3ob + + + O + P + 0256ed610f3849a28abd6696016a6c2b + trunk/skful/3ob + + + P + O + 4bfac94d6844f08f5da4a927541cda0d + trunk/skful/3ob + + + O + S + 6587501f0723a58acd9a98e6f1805420 + trunk/skful/3ob + + + S + O + 2b3f394b0afd1850d5e55b1187844347 + trunk/skful/3ob + + + O + Mg + 386c03adad1c8450b1a23495544eeb7f + trunk/skful/3ob + + + Mg + O + 1e3d37275a662ed087be7e33a04168a9 + trunk/skful/3ob + + + O + Zn + 4b1c634977a945f74f85adb6139f554f + trunk/skful/3ob + + + Zn + O + ffe028f4b9ba6f8eb252818dcb629bac + trunk/skful/3ob + + + O + Na + 094df3cca85949e380c565161300fe2f + trunk/skful/3ob + + + Na + O + 72c24059fd412fcf4e22ab68905b942e + trunk/skful/3ob + + + O + Ca + 89fddf8a7b04a23b0d1c0f0ab7ad10ec + trunk/skful/3ob + + + Ca + O + 8e5d5e5f7175c021000abe50e204e24e + trunk/skful/3ob + + + O + K + c1192cda1a9ba998c3b3b4a3f4ab4c63 + trunk/skful/3ob + + + K + O + 7962783e8497b5cb70d70d707c06bc0d + trunk/skful/3ob + + + O + F + 20d2e001e7174f3bddd8c170fa473289 + trunk/skful/3ob + + + F + O + cd04e114857cee1ce76b2db5f4841ad6 + trunk/skful/3ob + + + O + Cl + 9c9bc2811823212c69fe9efe7564bb3f + trunk/skful/3ob + + + Cl + O + bfa20d8b642422f295f40cd21d420424 + trunk/skful/3ob + + + O + Br + 1cfb90fae0ba68becf2501b81da460ff + trunk/skful/3ob + + + Br + O + 212008245d672556e17d05bb2e231e3e + trunk/skful/3ob + + + O + I + d0555655fdd940deee3d5f4a926f584a + trunk/skful/3ob + + + I + O + d66152de39fc3e6f77e3ee52e79b6e27 + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 2s 2p + no + 0.50 1.26 3.17 8.00 + 3 + 2.0 + 6.0 + 2.5 2.5 + -0.1575 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAirAmonia/air/air.frcmod b/examples/larutan/UreaAirAmonia/air/air.frcmod new file mode 100644 index 0000000..c60366e --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/air.frcmod @@ -0,0 +1,15 @@ +Remark line goes here +MASS + +BOND + +ANGLE + +DIHE + +IMPROPER + +NONBON + + + diff --git a/examples/larutan/UreaAirAmonia/air/air.inpcrd b/examples/larutan/UreaAirAmonia/air/air.inpcrd new file mode 100644 index 0000000..df47bba --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/air.inpcrd @@ -0,0 +1,4 @@ +SLV + 3 + -3.6160000 1.6820000 -0.0060000 -2.6270000 1.6400000 0.0040000 + -3.9050000 0.7620000 0.2180000 diff --git a/examples/larutan/UreaAirAmonia/air/air.lib b/examples/larutan/UreaAirAmonia/air/air.lib new file mode 100644 index 0000000..ae9b9e1 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/air.lib @@ -0,0 +1,51 @@ +!!index array str + "SLV" +!entry.SLV.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "O" "oh" 0 1 131072 1 8 -0.383000 + "H" "ho" 0 1 131072 2 1 0.191000 + "H1" "ho" 0 1 131072 3 1 0.191000 +!entry.SLV.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "O" "oh" 0 -1 0.0 + "H" "ho" 0 -1 0.0 + "H1" "ho" 0 -1 0.0 +!entry.SLV.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.SLV.unit.childsequence single int + 2 +!entry.SLV.unit.connect array int + 0 + 0 +!entry.SLV.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 1 3 1 +!entry.SLV.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 +!entry.SLV.unit.name single str + "SLV" +!entry.SLV.unit.positions table dbl x dbl y dbl z + -3.616000 1.682000 -0.006000 + -2.627000 1.640000 0.004000 + -3.905000 0.762000 0.218000 +!entry.SLV.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 0 0 0 0 0 0 +!entry.SLV.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "SLV" 1 4 1 "?" 0 +!entry.SLV.unit.residuesPdbSequenceNumber array int + 0 +!entry.SLV.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.SLV.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 diff --git a/examples/larutan/UreaAirAmonia/air/air.mol2 b/examples/larutan/UreaAirAmonia/air/air.mol2 new file mode 100644 index 0000000..ccb8551 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/air.mol2 @@ -0,0 +1,16 @@ +@MOLECULE +SLV + 3 2 1 0 0 +SMALL +bcc + + +@ATOM + 1 O -3.6160 1.6820 -0.0060 oh 1 SLV -0.383000 + 2 H -2.6270 1.6400 0.0040 ho 0 SLV 0.191000 + 3 H1 -3.9050 0.7620 0.2180 ho 0 SLV 0.191000 +@BOND + 1 1 2 1 + 2 1 3 1 +@SUBSTRUCTURE + 1 SLV 1 TEMP 0 **** **** 0 ROOT diff --git a/examples/larutan/UreaAirAmonia/air/air.parmtop b/examples/larutan/UreaAirAmonia/air/air.parmtop new file mode 100644 index 0000000..dd32f63 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/air.parmtop @@ -0,0 +1,127 @@ +%VERSION VERSION_STAMP = V0001.000 DATE = 06/06/22 20:34:34 +%FLAG TITLE +%FORMAT(20a4) +SLV +%FLAG POINTERS +%FORMAT(10I8) + 3 2 2 0 1 0 0 0 0 0 + 4 1 0 0 0 1 1 0 2 0 + 0 0 0 0 0 0 0 0 3 0 + 0 +%FLAG ATOM_NAME +%FORMAT(20a4) +O H H1 +%FLAG CHARGE +%FORMAT(5E16.8) + -6.97914090E+00 3.48045930E+00 3.48045930E+00 +%FLAG ATOMIC_NUMBER +%FORMAT(10I8) + 8 1 1 +%FLAG MASS +%FORMAT(5E16.8) + 1.60000000E+01 1.00800000E+00 1.00800000E+00 +%FLAG ATOM_TYPE_INDEX +%FORMAT(10I8) + 1 2 2 +%FLAG NUMBER_EXCLUDED_ATOMS +%FORMAT(10I8) + 2 1 1 +%FLAG NONBONDED_PARM_INDEX +%FORMAT(10I8) + 1 2 2 3 +%FLAG RESIDUE_LABEL +%FORMAT(20a4) +SLV +%FLAG RESIDUE_POINTER +%FORMAT(10I8) + 1 +%FLAG BOND_FORCE_CONSTANT +%FORMAT(5E16.8) + 3.71400000E+02 +%FLAG BOND_EQUIL_VALUE +%FORMAT(5E16.8) + 9.73000000E-01 +%FLAG ANGLE_FORCE_CONSTANT +%FORMAT(5E16.8) + 4.16000000E+01 +%FLAG ANGLE_EQUIL_VALUE +%FORMAT(5E16.8) + 1.85860192E+00 +%FLAG DIHEDRAL_FORCE_CONSTANT +%FORMAT(5E16.8) + +%FLAG DIHEDRAL_PERIODICITY +%FORMAT(5E16.8) + +%FLAG DIHEDRAL_PHASE +%FORMAT(5E16.8) + +%FLAG SCEE_SCALE_FACTOR +%FORMAT(5E16.8) + +%FLAG SCNB_SCALE_FACTOR +%FORMAT(5E16.8) + +%FLAG SOLTY +%FORMAT(5E16.8) + 0.00000000E+00 0.00000000E+00 +%FLAG LENNARD_JONES_ACOEF +%FORMAT(5E16.8) + 5.81803229E+05 0.00000000E+00 0.00000000E+00 +%FLAG LENNARD_JONES_BCOEF +%FORMAT(5E16.8) + 6.99746810E+02 0.00000000E+00 0.00000000E+00 +%FLAG BONDS_INC_HYDROGEN +%FORMAT(10I8) + 0 3 1 0 6 1 +%FLAG BONDS_WITHOUT_HYDROGEN +%FORMAT(10I8) + +%FLAG ANGLES_INC_HYDROGEN +%FORMAT(10I8) + 3 0 6 1 +%FLAG ANGLES_WITHOUT_HYDROGEN +%FORMAT(10I8) + +%FLAG DIHEDRALS_INC_HYDROGEN +%FORMAT(10I8) + +%FLAG DIHEDRALS_WITHOUT_HYDROGEN +%FORMAT(10I8) + +%FLAG EXCLUDED_ATOMS_LIST +%FORMAT(10I8) + 2 3 3 0 +%FLAG HBOND_ACOEF +%FORMAT(5E16.8) + +%FLAG HBOND_BCOEF +%FORMAT(5E16.8) + +%FLAG HBCUT +%FORMAT(5E16.8) + +%FLAG AMBER_ATOM_TYPE +%FORMAT(20a4) +oh ho ho +%FLAG TREE_CHAIN_CLASSIFICATION +%FORMAT(20a4) +BLA BLA BLA +%FLAG JOIN_ARRAY +%FORMAT(10I8) + 0 0 0 +%FLAG IROTAT +%FORMAT(10I8) + 0 0 0 +%FLAG RADIUS_SET +%FORMAT(1a80) +modified Bondi radii (mbondi) +%FLAG RADII +%FORMAT(5E16.8) + 1.50000000E+00 8.00000000E-01 8.00000000E-01 +%FLAG SCREEN +%FORMAT(5E16.8) + 8.50000000E-01 8.50000000E-01 8.50000000E-01 +%FLAG IPOL +%FORMAT(1I8) + 0 diff --git a/examples/larutan/UreaAirAmonia/air/air.pdb b/examples/larutan/UreaAirAmonia/air/air.pdb new file mode 100644 index 0000000..ed30f45 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/air.pdb @@ -0,0 +1,10 @@ +COMPND cmmd.xyz +AUTHOR GENERATED BY OPEN BABEL 3.1.0 +HETATM 1 O SLV 1 -3.616 1.682 -0.006 1.00 0.00 O +HETATM 2 H SLV 0 -2.627 1.640 0.004 1.00 0.00 H +HETATM 3 H SLV 0 -3.905 0.762 0.218 1.00 0.00 H +#CONECT 1 2 3 +#CONECT 2 1 +#CONECT 3 1 +MASTER 0 0 0 0 0 0 0 0 3 0 3 0 +END diff --git a/examples/larutan/UreaAirAmonia/air/air_gaff.pdb b/examples/larutan/UreaAirAmonia/air/air_gaff.pdb new file mode 100644 index 0000000..4f24f5b --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/air_gaff.pdb @@ -0,0 +1,5 @@ +ATOM 1 O SLV 1 -3.616 1.682 -0.006 1.00 0.00 +ATOM 2 H SLV 1 -2.627 1.640 0.004 1.00 0.00 +ATOM 3 H1 SLV 1 -3.905 0.762 0.218 1.00 0.00 +TER +END diff --git a/examples/larutan/UreaAirAmonia/air/air_mod.mol2 b/examples/larutan/UreaAirAmonia/air/air_mod.mol2 new file mode 100644 index 0000000..ccb8551 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/air_mod.mol2 @@ -0,0 +1,16 @@ +@MOLECULE +SLV + 3 2 1 0 0 +SMALL +bcc + + +@ATOM + 1 O -3.6160 1.6820 -0.0060 oh 1 SLV -0.383000 + 2 H -2.6270 1.6400 0.0040 ho 0 SLV 0.191000 + 3 H1 -3.9050 0.7620 0.2180 ho 0 SLV 0.191000 +@BOND + 1 1 2 1 + 2 1 3 1 +@SUBSTRUCTURE + 1 SLV 1 TEMP 0 **** **** 0 ROOT diff --git a/examples/larutan/UreaAirAmonia/air/chrgfile b/examples/larutan/UreaAirAmonia/air/chrgfile new file mode 100644 index 0000000..65a73b4 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/chrgfile @@ -0,0 +1 @@ +óíA3ˆÑ@‘®Ý¹ä?lÿÜ·à¹ä? \ No newline at end of file diff --git a/examples/larutan/UreaAirAmonia/air/cmmd.in b/examples/larutan/UreaAirAmonia/air/cmmd.in new file mode 100644 index 0000000..2791bc1 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/cmmd.in @@ -0,0 +1,16 @@ +DC=FALSE +SCC=(THIRDFULL=TRUE DAMPXH=TRUE DAMPXHZETA=4.0 LC=false ECONV=1e-06 DCONV=1e-06) + +DCDFTB input generated from CMMDE code + +2 +O 2 -0.1575 +O-O.skf O-H.skf +H 1 -0.1857 +H-O.skf H-H.skf + +3 0 1 +O -3.61600 1.68174 -0.00606 +H -2.62668 1.64010 0.00408 +H -3.90537 0.76163 0.21815 + diff --git a/examples/larutan/UreaAirAmonia/air/cmmd.out b/examples/larutan/UreaAirAmonia/air/cmmd.out new file mode 100644 index 0000000..d917535 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/cmmd.out @@ -0,0 +1,117 @@ + + ********************************************************************************* + + DDDDD FFFFFFF TTTTTTT BBBBB UU UU PPPPPP + DD DD FF TTT BB B UU UU PP PP + DD DD FFFF TTT BBBBBB UU UU PPPPPP + DD DD FF TTT BB BB UU UU PP + DDDDDD FF TTT BBBBBB UUUUU PP + + VERSION 2.1 (Feb 2022) + + ********************************************************************************* + + Execution of DCDFTBMD begun Fri Jun 3 22:04:21 2022 + + ---------------------------------------- + DCDFTB input generated from CMMDE code + ---------------------------------------- + + 2 kinds of elements will be used + Pair of element 1 and element 1 : O-O.skf is used + Pair of element 1 and element 2 : O-H.skf is used + Pair of element 2 and element 1 : H-O.skf is used + Pair of element 2 and element 2 : H-H.skf is used + + SCC = True + --------------------- + Max cycle = 200 + Energy convergence = 1.0E-06 + Density convergence = 1.0E-06 + Charge mixing method = Broyden + Broyden iteration = 70 + Mixing parameter = 2.0E-01 + Eigensolver = DSYGVD + Damping gamma X-H = True + Exponent zeta = 4.00 + Orbital resolved SCC = False + Third order diagonal = False + Third order full = True + Spin contribution = False + CPE response density = False + Mayer bond order = False + CM5 charge = False + Polarizability = False + External field = False + Point charge = False + Pseudodiagonalization = False + Cubic splined gamma = False + Direct SCC = False + Weighted Mulliken = False + Hubbard U correction = False + Onsite correction = False + Long-range correction = False + Generalized Born = False + Solvent surface area = False + Read charge = NONE + + DC = False + --------------------- + + DISP = False + --------------------- + + PBC = False + --------------------- + + TD = False + --------------------- + + OPT = False + --------------------- + + DIMER = False + --------------------- + + MCM = False + --------------------- + + NEB = False + --------------------- + + FREQ = False + --------------------- + + MD = False + --------------------- + + MISC = False + --------------------- + + Total number of basis set shells = 4 + Number of basis functions = 6 + Number of electrons = 8 + Charge of system = 0 + Spin multiplicity = 1 + Number of occupied orbitals = 4 + Total number of atoms = 3 + + *** Start single point energy calculation *** + + **************************** + *** Start DFTB-3rd calculation *** + **************************** + + Iter. Total energy Energy diff. Density diff. Fermi level + ------------------------------------------------------------------------- + 1 0.0434672940 0.0434672940 1.9641122450 -0.0108194184 + 2 -4.0677966524 -4.1112639464 0.0156392351 0.0007070920 + 3 -4.0686094043 -0.0008127519 0.0324507141 0.0205870538 + 4 -4.0693213533 -0.0007119489 0.0009814288 0.0209081784 + 5 -4.0693220651 -0.0000007118 0.0000733096 0.0209298576 + 6 -4.0693220687 -0.0000000035 0.0000010406 0.0209301582 + 7 -4.0693220687 -0.0000000000 0.0000000478 0.0209301579 + + Final DFTB-3rd Energy = -4.0693220687 Eh after 7 iterations + + Execution of DCDFTBMD terminated normally Fri Jun 3 22:04:21 2022 diff --git a/examples/larutan/UreaAirAmonia/air/cmmd.xyz b/examples/larutan/UreaAirAmonia/air/cmmd.xyz new file mode 100644 index 0000000..2b74d26 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/cmmd.xyz @@ -0,0 +1,5 @@ +3 + +O -3.61600 1.68174 -0.00606 +H -2.62668 1.64010 0.00408 +H -3.90537 0.76163 0.21815 diff --git a/examples/larutan/UreaAirAmonia/air/dftb.dat b/examples/larutan/UreaAirAmonia/air/dftb.dat new file mode 100644 index 0000000..61eab8c --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/dftb.dat @@ -0,0 +1,44 @@ + + SUBSYSTEM : 1 + ------------------ + 1 2 3 + + LOCALIZATION REGION : 1 + ---------------------------- + 1 + + EIGENVALUES [Eh] AND OCCUPANCIES + ---------------------------------- + -0.8669675949 2.0000000000 + -0.4181147359 2.0000000000 + -0.3408983943 2.0000000000 + -0.2903243158 2.0000000000 + 0.3321846316 0.0000000000 + 0.4987905706 0.0000000000 + + MULLIKEN POPULATIONS AND NET ATOMIC CHARGES + --------------------------------------------- + 1 6.7046211251 -0.7046211251 + 2 0.6476887131 0.3523112869 + 3 0.6476901618 0.3523098382 + + DIPOLE MOMENT [a.u.] + ---------------------- + x y z + 0.4660077939 -0.6403035512 0.1560230176 + NORM : 0.8071524538 + + DIPOLE MOMENT [Debye] + ----------------------- + x y z + 1.1844736563 -1.6274892789 0.3965709514 + NORM : 2.0515768849 + + ENERGY CONTRIBUTION [Eh] + -------------------------- + ENERGY H0 = -4.1259679706 + ENERGY SCC = 0.0171789719 + ENERGY 3RD = -0.0040003640 + TOTAL ELECTRONIC ENERGY = -4.1127893626 + REPULSIVE ENERGY = 0.0434672940 + TOTAL ENERGY = -4.0693220687 diff --git a/examples/larutan/UreaAirAmonia/air/dftb.inp b/examples/larutan/UreaAirAmonia/air/dftb.inp new file mode 100644 index 0000000..2791bc1 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/dftb.inp @@ -0,0 +1,16 @@ +DC=FALSE +SCC=(THIRDFULL=TRUE DAMPXH=TRUE DAMPXHZETA=4.0 LC=false ECONV=1e-06 DCONV=1e-06) + +DCDFTB input generated from CMMDE code + +2 +O 2 -0.1575 +O-O.skf O-H.skf +H 1 -0.1857 +H-O.skf H-H.skf + +3 0 1 +O -3.61600 1.68174 -0.00606 +H -2.62668 1.64010 0.00408 +H -3.90537 0.76163 0.21815 + diff --git a/examples/larutan/UreaAirAmonia/air/dftb_vib.out b/examples/larutan/UreaAirAmonia/air/dftb_vib.out new file mode 100644 index 0000000..ee8671d --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/dftb_vib.out @@ -0,0 +1,39 @@ + Entering Gaussian System + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Standard orientation: + -------------------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + -------------------------------------------------------------------------------- + 1 8 0 -3.61600000 1.68174000 -0.00606000 + 2 1 0 -2.62668000 1.64010000 0.00408000 + 3 1 0 -3.90537000 0.76163000 0.21815000 + -------------------------------------------------------------------------------- + 6 basis functions, 6 primitive gaussians, 6 carterian basis functions + 4 alpha electrons 4 beta electrons + + ******************************************************************************** + + Harmonic frequencies (cm**-1), IR intensities (km/Mole), Raman scattering + activiteis (Angstrom**4/AMU), depolarization ratios for plane incident + light, reduced masses (AMU), force constants (mDyne/Angstrom), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 1554.8161 3303.8705 3544.0970 + Red. masses -- 1.0803 1.0477 1.0820 + Frc consts -- 1.5387 6.7378 8.0074 + IR Inten -- 87.6066 58.6345 51.2306 + Raman Activ -- 15.6318 63.5890 51.0501 + Depolar (P) -- 0.6510 0.1330 0.7500 + Atom AN X Y Z X Y Z X Y Z + 1 8 0.04 -0.06 0.01 0.03 -0.04 0.01 -0.06 -0.04 0.01 + 2 1 0.04 0.68 -0.17 -0.71 0.00 -0.00 0.70 -0.03 0.01 + 3 1 -0.68 0.19 -0.05 0.23 0.65 -0.16 0.21 0.66 -0.16 + + -------------------------------------------------------------------------------- + + Normal termination of Gaussian 09 diff --git a/examples/larutan/UreaAirAmonia/air/leap.log b/examples/larutan/UreaAirAmonia/air/leap.log new file mode 100644 index 0000000..bba1ac3 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/leap.log @@ -0,0 +1,4024 @@ +log started: Fri Jun 3 21:58:01 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> SLV = loadmol2 air_mod.mol2 +Loading Mol2 file: ./air_mod.mol2 +Reading MOLECULE named SLV +> loadamberparams air.frcmod +Loading parameters: ./air.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check SLV +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff SLV air.lib + Creating air.lib +Saving SLV. +Building topology. +Building atom parameters. +> saveamberparm SLV air.parmtop air.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +> savepdb SLV air_gaff.pdb +Writing pdb file: air_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Fri Jun 3 22:01:49 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> SLV = loadmol2 air_mod.mol2 +Loading Mol2 file: ./air_mod.mol2 +Reading MOLECULE named SLV +> loadamberparams air.frcmod +Loading parameters: ./air.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check SLV +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff SLV air.lib +Saving SLV. +Building topology. +Building atom parameters. +> saveamberparm SLV air.parmtop air.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +> savepdb SLV air_gaff.pdb +Writing pdb file: air_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Fri Jun 3 22:07:31 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> SLV = loadmol2 air_mod.mol2 +Loading Mol2 file: ./air_mod.mol2 +Reading MOLECULE named SLV +> loadamberparams air.frcmod +Loading parameters: ./air.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check SLV +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff SLV air.lib +Saving SLV. +Building topology. +Building atom parameters. +> saveamberparm SLV air.parmtop air.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +> savepdb SLV air_gaff.pdb +Writing pdb file: air_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Fri Jun 3 22:08:27 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> SLV = loadmol2 air_mod.mol2 +Loading Mol2 file: ./air_mod.mol2 +Reading MOLECULE named SLV +> loadamberparams air.frcmod +Loading parameters: ./air.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check SLV +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff SLV air.lib +Saving SLV. +Building topology. +Building atom parameters. +> saveamberparm SLV air.parmtop air.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +> savepdb SLV air_gaff.pdb +Writing pdb file: air_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Fri Jun 3 22:10:00 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> SLV = loadmol2 air_mod.mol2 +Loading Mol2 file: ./air_mod.mol2 +Reading MOLECULE named SLV +> loadamberparams air.frcmod +Loading parameters: ./air.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check SLV +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff SLV air.lib +Saving SLV. +Building topology. +Building atom parameters. +> saveamberparm SLV air.parmtop air.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +> savepdb SLV air_gaff.pdb +Writing pdb file: air_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Fri Jun 3 22:50:42 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> SLV = loadmol2 air_mod.mol2 +Loading Mol2 file: ./air_mod.mol2 +Reading MOLECULE named SLV +> loadamberparams air.frcmod +Loading parameters: ./air.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check SLV +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff SLV air.lib +Saving SLV. +Building topology. +Building atom parameters. +> saveamberparm SLV air.parmtop air.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +> savepdb SLV air_gaff.pdb +Writing pdb file: air_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Fri Jun 3 22:51:03 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> SLV = loadmol2 air_mod.mol2 +Loading Mol2 file: ./air_mod.mol2 +Reading MOLECULE named SLV +> loadamberparams air.frcmod +Loading parameters: ./air.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check SLV +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff SLV air.lib +Saving SLV. +Building topology. +Building atom parameters. +> saveamberparm SLV air.parmtop air.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +> savepdb SLV air_gaff.pdb +Writing pdb file: air_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Fri Jun 3 22:52:04 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> SLV = loadmol2 air_mod.mol2 +Loading Mol2 file: ./air_mod.mol2 +Reading MOLECULE named SLV +> loadamberparams air.frcmod +Loading parameters: ./air.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check SLV +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff SLV air.lib +Saving SLV. +Building topology. +Building atom parameters. +> saveamberparm SLV air.parmtop air.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +> savepdb SLV air_gaff.pdb +Writing pdb file: air_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 09:34:51 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> SLV = loadmol2 air_mod.mol2 +Loading Mol2 file: ./air_mod.mol2 +Reading MOLECULE named SLV +> loadamberparams air.frcmod +Loading parameters: ./air.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check SLV +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff SLV air.lib +Saving SLV. +Building topology. +Building atom parameters. +> saveamberparm SLV air.parmtop air.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +> savepdb SLV air_gaff.pdb +Writing pdb file: air_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 09:36:36 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> SLV = loadmol2 air_mod.mol2 +Loading Mol2 file: ./air_mod.mol2 +Reading MOLECULE named SLV +> loadamberparams air.frcmod +Loading parameters: ./air.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check SLV +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff SLV air.lib +Saving SLV. +Building topology. +Building atom parameters. +> saveamberparm SLV air.parmtop air.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +> savepdb SLV air_gaff.pdb +Writing pdb file: air_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 09:46:12 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> SLV = loadmol2 air_mod.mol2 +Loading Mol2 file: ./air_mod.mol2 +Reading MOLECULE named SLV +> loadamberparams air.frcmod +Loading parameters: ./air.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check SLV +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff SLV air.lib +Saving SLV. +Building topology. +Building atom parameters. +> saveamberparm SLV air.parmtop air.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +> savepdb SLV air_gaff.pdb +Writing pdb file: air_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 09:49:02 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> SLV = loadmol2 air_mod.mol2 +Loading Mol2 file: ./air_mod.mol2 +Reading MOLECULE named SLV +> loadamberparams air.frcmod +Loading parameters: ./air.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check SLV +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff SLV air.lib +Saving SLV. +Building topology. +Building atom parameters. +> saveamberparm SLV air.parmtop air.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +> savepdb SLV air_gaff.pdb +Writing pdb file: air_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 09:56:26 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> SLV = loadmol2 air_mod.mol2 +Loading Mol2 file: ./air_mod.mol2 +Reading MOLECULE named SLV +> loadamberparams air.frcmod +Loading parameters: ./air.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check SLV +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff SLV air.lib +Saving SLV. +Building topology. +Building atom parameters. +> saveamberparm SLV air.parmtop air.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +> savepdb SLV air_gaff.pdb +Writing pdb file: air_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:00:12 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> SLV = loadmol2 air_mod.mol2 +Loading Mol2 file: ./air_mod.mol2 +Reading MOLECULE named SLV +> loadamberparams air.frcmod +Loading parameters: ./air.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check SLV +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff SLV air.lib +Saving SLV. +Building topology. +Building atom parameters. +> saveamberparm SLV air.parmtop air.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +> savepdb SLV air_gaff.pdb +Writing pdb file: air_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:03:58 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> SLV = loadmol2 air_mod.mol2 +Loading Mol2 file: ./air_mod.mol2 +Reading MOLECULE named SLV +> loadamberparams air.frcmod +Loading parameters: ./air.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check SLV +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff SLV air.lib +Saving SLV. +Building topology. +Building atom parameters. +> saveamberparm SLV air.parmtop air.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +> savepdb SLV air_gaff.pdb +Writing pdb file: air_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:07:20 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> SLV = loadmol2 air_mod.mol2 +Loading Mol2 file: ./air_mod.mol2 +Reading MOLECULE named SLV +> loadamberparams air.frcmod +Loading parameters: ./air.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check SLV +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff SLV air.lib +Saving SLV. +Building topology. +Building atom parameters. +> saveamberparm SLV air.parmtop air.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +> savepdb SLV air_gaff.pdb +Writing pdb file: air_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:26:11 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> SLV = loadmol2 air_mod.mol2 +Loading Mol2 file: ./air_mod.mol2 +Reading MOLECULE named SLV +> loadamberparams air.frcmod +Loading parameters: ./air.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check SLV +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff SLV air.lib +Saving SLV. +Building topology. +Building atom parameters. +> saveamberparm SLV air.parmtop air.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +> savepdb SLV air_gaff.pdb +Writing pdb file: air_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:29:56 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> SLV = loadmol2 air_mod.mol2 +Loading Mol2 file: ./air_mod.mol2 +Reading MOLECULE named SLV +> loadamberparams air.frcmod +Loading parameters: ./air.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check SLV +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff SLV air.lib +Saving SLV. +Building topology. +Building atom parameters. +> saveamberparm SLV air.parmtop air.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +> savepdb SLV air_gaff.pdb +Writing pdb file: air_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:32:47 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> SLV = loadmol2 air_mod.mol2 +Loading Mol2 file: ./air_mod.mol2 +Reading MOLECULE named SLV +> loadamberparams air.frcmod +Loading parameters: ./air.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check SLV +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff SLV air.lib +Saving SLV. +Building topology. +Building atom parameters. +> saveamberparm SLV air.parmtop air.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +> savepdb SLV air_gaff.pdb +Writing pdb file: air_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:33:47 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> SLV = loadmol2 air_mod.mol2 +Loading Mol2 file: ./air_mod.mol2 +Reading MOLECULE named SLV +> loadamberparams air.frcmod +Loading parameters: ./air.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check SLV +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff SLV air.lib +Saving SLV. +Building topology. +Building atom parameters. +> saveamberparm SLV air.parmtop air.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +> savepdb SLV air_gaff.pdb +Writing pdb file: air_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:34:07 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> SLV = loadmol2 air_mod.mol2 +Loading Mol2 file: ./air_mod.mol2 +Reading MOLECULE named SLV +> loadamberparams air.frcmod +Loading parameters: ./air.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check SLV +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff SLV air.lib +Saving SLV. +Building topology. +Building atom parameters. +> saveamberparm SLV air.parmtop air.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +> savepdb SLV air_gaff.pdb +Writing pdb file: air_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:35:57 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> SLV = loadmol2 air_mod.mol2 +Loading Mol2 file: ./air_mod.mol2 +Reading MOLECULE named SLV +> loadamberparams air.frcmod +Loading parameters: ./air.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check SLV +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff SLV air.lib +Saving SLV. +Building topology. +Building atom parameters. +> saveamberparm SLV air.parmtop air.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +> savepdb SLV air_gaff.pdb +Writing pdb file: air_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:40:37 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> SLV = loadmol2 air_mod.mol2 +Loading Mol2 file: ./air_mod.mol2 +Reading MOLECULE named SLV +> loadamberparams air.frcmod +Loading parameters: ./air.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check SLV +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff SLV air.lib +Saving SLV. +Building topology. +Building atom parameters. +> saveamberparm SLV air.parmtop air.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +> savepdb SLV air_gaff.pdb +Writing pdb file: air_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:43:30 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> SLV = loadmol2 air_mod.mol2 +Loading Mol2 file: ./air_mod.mol2 +Reading MOLECULE named SLV +> loadamberparams air.frcmod +Loading parameters: ./air.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check SLV +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff SLV air.lib +Saving SLV. +Building topology. +Building atom parameters. +> saveamberparm SLV air.parmtop air.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +> savepdb SLV air_gaff.pdb +Writing pdb file: air_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:44:26 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> SLV = loadmol2 air_mod.mol2 +Loading Mol2 file: ./air_mod.mol2 +Reading MOLECULE named SLV +> loadamberparams air.frcmod +Loading parameters: ./air.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check SLV +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff SLV air.lib +Saving SLV. +Building topology. +Building atom parameters. +> saveamberparm SLV air.parmtop air.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +> savepdb SLV air_gaff.pdb +Writing pdb file: air_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 11:11:58 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> SLV = loadmol2 air_mod.mol2 +Loading Mol2 file: ./air_mod.mol2 +Reading MOLECULE named SLV +> loadamberparams air.frcmod +Loading parameters: ./air.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check SLV +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff SLV air.lib +Saving SLV. +Building topology. +Building atom parameters. +> saveamberparm SLV air.parmtop air.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +> savepdb SLV air_gaff.pdb +Writing pdb file: air_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Mon Jun 6 20:34:34 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> SLV = loadmol2 air_mod.mol2 +Loading Mol2 file: ./air_mod.mol2 +Reading MOLECULE named SLV +> loadamberparams air.frcmod +Loading parameters: ./air.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check SLV +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff SLV air.lib +Saving SLV. +Building topology. +Building atom parameters. +> saveamberparm SLV air.parmtop air.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +> savepdb SLV air_gaff.pdb +Writing pdb file: air_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. diff --git a/examples/larutan/UreaAirAmonia/air/run.sh b/examples/larutan/UreaAirAmonia/air/run.sh new file mode 100644 index 0000000..bbaaa93 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/run.sh @@ -0,0 +1,10 @@ +#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export OMP_NUM_THREADS=1 +cd $PWD +$DCDFTB_COMMAND +mv dftb.out cmmd.out +mv traject traject.xyz diff --git a/examples/larutan/UreaAirAmonia/air/slurm-2637.out b/examples/larutan/UreaAirAmonia/air/slurm-2637.out new file mode 100644 index 0000000..7b0c835 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/slurm-2637.out @@ -0,0 +1,2 @@ +/var/lib/slurm-llnl/slurmd/job02637/slurm_script: line 7: cd: too many arguments +mv: cannot stat 'traject': No such file or directory diff --git a/examples/larutan/UreaAirAmonia/air/slurm-2638.out b/examples/larutan/UreaAirAmonia/air/slurm-2638.out new file mode 100644 index 0000000..37cba2d --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/slurm-2638.out @@ -0,0 +1,2 @@ +/var/lib/slurm-llnl/slurmd/job02638/slurm_script: line 7: cd: too many arguments +mv: cannot stat 'traject': No such file or directory diff --git a/examples/larutan/UreaAirAmonia/air/slurm-2639.out b/examples/larutan/UreaAirAmonia/air/slurm-2639.out new file mode 100644 index 0000000..2dee942 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/slurm-2639.out @@ -0,0 +1,2 @@ +/var/lib/slurm-llnl/slurmd/job02639/slurm_script: line 7: cd: too many arguments +mv: cannot stat 'traject': No such file or directory diff --git a/examples/larutan/UreaAirAmonia/air/sqm.in b/examples/larutan/UreaAirAmonia/air/sqm.in new file mode 100644 index 0000000..ba72b5d --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/sqm.in @@ -0,0 +1,9 @@ +Run semi-empirical minimization + &qmmm + qm_theory='AM1', grms_tol=0.0005, + scfconv=1.d-10, ndiis_attempts=700, qmcharge=0, + / + 8 O -3.6160 1.6820 -0.0060 + 1 H -2.6270 1.6400 0.0040 + 1 H1 -3.9050 0.7620 0.2180 + diff --git a/examples/larutan/UreaAirAmonia/air/sqm.out b/examples/larutan/UreaAirAmonia/air/sqm.out new file mode 100644 index 0000000..bb588b2 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/sqm.out @@ -0,0 +1,95 @@ + -------------------------------------------------------- + AMBER SQM VERSION 19 + + By + Ross C. Walker, Michael F. Crowley, Scott Brozell, + Tim Giese, Andreas W. Goetz, + Tai-Sung Lee and David A. Case + + -------------------------------------------------------- + + +-------------------------------------------------------------------------------- + QM CALCULATION INFO +-------------------------------------------------------------------------------- + +| QMMM: Citation for AMBER QMMM Run: +| QMMM: R.C. Walker, M.F. Crowley and D.A. Case, J. COMP. CHEM. 29:1019, 2008 + +QMMM: SINGLET STATE CALCULATION +QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 4 + +| QMMM: *** Selected Hamiltonian *** +| QMMM: AM1 + +| QMMM: *** Parameter sets in use *** +| QMMM: O : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) +| QMMM: H : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) + +| QMMM: *** SCF convergence criteria *** +| QMMM: Energy change : 0.1D-09 kcal/mol +| QMMM: Error matrix |FP-PF| : 0.1D+00 au +| QMMM: Density matrix change : 0.5D-06 +| QMMM: Maximum number of SCF cycles : 1000 + +| QMMM: *** Diagonalization Routine Information *** +| QMMM: Pseudo diagonalizations are allowed. +| QMMM: Auto diagonalization routine selection is in use. +| QMMM: +| QMMM: Timing diagonalization routines: +| QMMM: norbs = 6 +| QMMM: diag iterations used for timing = 20 +| QMMM: +| QMMM: Internal diag routine = 0.000096 seconds +| QMMM: Dspev diag routine = 0.000273 seconds +| QMMM: Dspevd diag routine = 0.000133 seconds +| QMMM: Dspevx diag routine = 0.000449 seconds +| QMMM: Dsyev diag routine = 0.000288 seconds +| QMMM: Dsyevd diag routine = 0.000399 seconds +| QMMM: Dsyevr diag routine = 0.000701 seconds +| QMMM: +| QMMM: Pseudo diag routine = 0.000022 seconds +| QMMM: +| QMMM: Using internal diagonalization routine (diag_routine=1). + + QMMM: QM Region Cartesian Coordinates (*=link atom) + QMMM: QM_NO. MM_NO. ATOM X Y Z + QMMM: 1 1 O -3.6160 1.6820 -0.0060 + QMMM: 2 2 H -2.6270 1.6400 0.0040 + QMMM: 3 3 H -3.9050 0.7620 0.2180 + +-------------------------------------------------------------------------------- + RESULTS +-------------------------------------------------------------------------------- + + ... geometry converged ! + + Final MO eigenvalues (eV): + -36.4228 -18.1988 -14.9527 -12.4641 4.4176 6.1907 + + Heat of formation = -59.22877016 kcal/mol ( -2.56835220 eV) + + Total SCF energy = -8038.18880697 kcal/mol ( -348.56202276 eV) + Electronic energy = -11375.13785593 kcal/mol ( -493.26299189 eV) + Core-core repulsion = 3336.94904896 kcal/mol ( 144.70096912 eV) + + Atomic Charges for Step 1 : + Atom Element Mulliken Charge + 1 O -0.383 + 2 H 0.191 + 3 H 0.191 + Total Mulliken Charge = -0.000 + + X Y Z TOTAL + QM DIPOLE 1.075 -1.476 0.359 1.861 + + Final Structure + + QMMM: QM Region Cartesian Coordinates (*=link atom) + QMMM: QM_NO. MM_NO. ATOM X Y Z + QMMM: 1 1 O -3.6117 1.6760 -0.0046 + QMMM: 2 2 H -2.6517 1.6277 0.0070 + QMMM: 3 3 H -3.8846 0.7803 0.2135 + + --------- Calculation Completed ---------- + diff --git a/examples/larutan/UreaAirAmonia/air/sqm.pdb b/examples/larutan/UreaAirAmonia/air/sqm.pdb new file mode 100644 index 0000000..8a248ff --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/sqm.pdb @@ -0,0 +1,3 @@ +ATOM 1 O SLV 1 -3.612 1.676 -0.005 1.00 0.00 O +ATOM 2 H SLV 0 -2.652 1.628 0.007 1.00 0.00 H +ATOM 3 H1 SLV 0 -3.885 0.780 0.213 1.00 0.00 H diff --git a/examples/larutan/UreaAirAmonia/air/tleap.in b/examples/larutan/UreaAirAmonia/air/tleap.in new file mode 100644 index 0000000..b4d817c --- /dev/null +++ b/examples/larutan/UreaAirAmonia/air/tleap.in @@ -0,0 +1,10 @@ + + source leaprc.gaff + SLV = loadmol2 air_mod.mol2 + loadamberparams air.frcmod + check SLV + saveoff SLV air.lib + saveamberparm SLV air.parmtop air.inpcrd + savepdb SLV air_gaff.pdb + quit + diff --git a/examples/larutan/UreaAirAmonia/amoniak/AMK.inpcrd b/examples/larutan/UreaAirAmonia/amoniak/AMK.inpcrd new file mode 100644 index 0000000..f8292c9 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/AMK.inpcrd @@ -0,0 +1,4 @@ +AMK + 4 + -3.9260000 2.0200000 -0.0150000 -2.8830000 2.0330000 0.0010000 + -4.2640000 3.0010000 -0.1320000 -4.2640000 1.6640000 0.9050000 diff --git a/examples/larutan/UreaAirAmonia/amoniak/AMK.lib b/examples/larutan/UreaAirAmonia/amoniak/AMK.lib new file mode 100644 index 0000000..b436b28 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/AMK.lib @@ -0,0 +1,57 @@ +!!index array str + "AMK" +!entry.AMK.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "N" "n3" 0 1 131072 1 7 -0.396000 + "H" "hn" 0 1 131072 2 1 0.132000 + "H1" "hn" 0 1 131072 3 1 0.132000 + "H2" "hn" 0 1 131072 4 1 0.132000 +!entry.AMK.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "N" "n3" 0 -1 0.0 + "H" "hn" 0 -1 0.0 + "H1" "hn" 0 -1 0.0 + "H2" "hn" 0 -1 0.0 +!entry.AMK.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.AMK.unit.childsequence single int + 2 +!entry.AMK.unit.connect array int + 0 + 0 +!entry.AMK.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 1 3 1 + 1 4 1 +!entry.AMK.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 +!entry.AMK.unit.name single str + "AMK" +!entry.AMK.unit.positions table dbl x dbl y dbl z + -3.926000 2.020000 -0.015000 + -2.883000 2.033000 0.001000 + -4.264000 3.001000 -0.132000 + -4.264000 1.664000 0.905000 +!entry.AMK.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 0 0 0 0 0 0 +!entry.AMK.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "AMK" 1 5 1 "?" 0 +!entry.AMK.unit.residuesPdbSequenceNumber array int + 0 +!entry.AMK.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.AMK.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 diff --git a/examples/larutan/UreaAirAmonia/amoniak/AMK.parmtop b/examples/larutan/UreaAirAmonia/amoniak/AMK.parmtop new file mode 100644 index 0000000..6149592 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/AMK.parmtop @@ -0,0 +1,128 @@ +%VERSION VERSION_STAMP = V0001.000 DATE = 06/06/22 20:34:34 +%FLAG TITLE +%FORMAT(20a4) +AMK +%FLAG POINTERS +%FORMAT(10I8) + 4 2 3 0 3 0 0 0 0 0 + 7 1 0 0 0 1 1 0 2 0 + 0 0 0 0 0 0 0 0 4 0 + 0 +%FLAG ATOM_NAME +%FORMAT(20a4) +N H H1 H2 +%FLAG CHARGE +%FORMAT(5E16.8) + -7.21603080E+00 2.40534360E+00 2.40534360E+00 2.40534360E+00 +%FLAG ATOMIC_NUMBER +%FORMAT(10I8) + 7 1 1 1 +%FLAG MASS +%FORMAT(5E16.8) + 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 +%FLAG ATOM_TYPE_INDEX +%FORMAT(10I8) + 1 2 2 2 +%FLAG NUMBER_EXCLUDED_ATOMS +%FORMAT(10I8) + 3 2 1 1 +%FLAG NONBONDED_PARM_INDEX +%FORMAT(10I8) + 1 2 2 3 +%FLAG RESIDUE_LABEL +%FORMAT(20a4) +AMK +%FLAG RESIDUE_POINTER +%FORMAT(10I8) + 1 +%FLAG BOND_FORCE_CONSTANT +%FORMAT(5E16.8) + 3.92400000E+02 +%FLAG BOND_EQUIL_VALUE +%FORMAT(5E16.8) + 1.01900000E+00 +%FLAG ANGLE_FORCE_CONSTANT +%FORMAT(5E16.8) + 4.14000000E+01 +%FLAG ANGLE_EQUIL_VALUE +%FORMAT(5E16.8) + 1.85703112E+00 +%FLAG DIHEDRAL_FORCE_CONSTANT +%FORMAT(5E16.8) + +%FLAG DIHEDRAL_PERIODICITY +%FORMAT(5E16.8) + +%FLAG DIHEDRAL_PHASE +%FORMAT(5E16.8) + +%FLAG SCEE_SCALE_FACTOR +%FORMAT(5E16.8) + +%FLAG SCNB_SCALE_FACTOR +%FORMAT(5E16.8) + +%FLAG SOLTY +%FORMAT(5E16.8) + 0.00000000E+00 0.00000000E+00 +%FLAG LENNARD_JONES_ACOEF +%FORMAT(5E16.8) + 9.44293233E+05 2.12601181E+03 1.39982777E-01 +%FLAG LENNARD_JONES_BCOEF +%FORMAT(5E16.8) + 8.01323529E+02 2.09604198E+01 9.37598976E-02 +%FLAG BONDS_INC_HYDROGEN +%FORMAT(10I8) + 0 3 1 0 6 1 0 9 1 +%FLAG BONDS_WITHOUT_HYDROGEN +%FORMAT(10I8) + +%FLAG ANGLES_INC_HYDROGEN +%FORMAT(10I8) + 3 0 6 1 3 0 9 1 6 0 + 9 1 +%FLAG ANGLES_WITHOUT_HYDROGEN +%FORMAT(10I8) + +%FLAG DIHEDRALS_INC_HYDROGEN +%FORMAT(10I8) + +%FLAG DIHEDRALS_WITHOUT_HYDROGEN +%FORMAT(10I8) + +%FLAG EXCLUDED_ATOMS_LIST +%FORMAT(10I8) + 2 3 4 3 4 4 0 +%FLAG HBOND_ACOEF +%FORMAT(5E16.8) + +%FLAG HBOND_BCOEF +%FORMAT(5E16.8) + +%FLAG HBCUT +%FORMAT(5E16.8) + +%FLAG AMBER_ATOM_TYPE +%FORMAT(20a4) +n3 hn hn hn +%FLAG TREE_CHAIN_CLASSIFICATION +%FORMAT(20a4) +BLA BLA BLA BLA +%FLAG JOIN_ARRAY +%FORMAT(10I8) + 0 0 0 0 +%FLAG IROTAT +%FORMAT(10I8) + 0 0 0 0 +%FLAG RADIUS_SET +%FORMAT(1a80) +modified Bondi radii (mbondi) +%FLAG RADII +%FORMAT(5E16.8) + 1.55000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 +%FLAG SCREEN +%FORMAT(5E16.8) + 7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 +%FLAG IPOL +%FORMAT(1I8) + 0 diff --git a/examples/larutan/UreaAirAmonia/amoniak/AMK_gaff.pdb b/examples/larutan/UreaAirAmonia/amoniak/AMK_gaff.pdb new file mode 100644 index 0000000..365ec0a --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/AMK_gaff.pdb @@ -0,0 +1,6 @@ +ATOM 1 N AMK 1 -3.926 2.020 -0.015 1.00 0.00 +ATOM 2 H AMK 1 -2.883 2.033 0.001 1.00 0.00 +ATOM 3 H1 AMK 1 -4.264 3.001 -0.132 1.00 0.00 +ATOM 4 H2 AMK 1 -4.264 1.664 0.905 1.00 0.00 +TER +END diff --git a/examples/larutan/UreaAirAmonia/amoniak/ANTECHAMBER_AC.AC b/examples/larutan/UreaAirAmonia/amoniak/ANTECHAMBER_AC.AC new file mode 100644 index 0000000..074145a --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/ANTECHAMBER_AC.AC @@ -0,0 +1,9 @@ +CHARGE 0.00 ( 0 ) +Formula: H3 N1 +ATOM 1 N AMK 1 -3.926 2.020 -0.015 0.000000 n3 +ATOM 2 H AMK 1 -2.883 2.033 0.001 0.000000 hn +ATOM 3 H1 AMK 1 -4.264 3.001 -0.132 0.000000 hn +ATOM 4 H2 AMK 1 -4.264 1.664 0.905 0.000000 hn +BOND 1 1 2 0 N H +BOND 2 1 3 0 N H1 +BOND 3 1 4 0 N H2 diff --git a/examples/larutan/UreaAirAmonia/amoniak/ANTECHAMBER_AC.AC0 b/examples/larutan/UreaAirAmonia/amoniak/ANTECHAMBER_AC.AC0 new file mode 100644 index 0000000..9c68b1a --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/ANTECHAMBER_AC.AC0 @@ -0,0 +1,9 @@ +CHARGE 0.00 ( 0 ) +Formula: H3 N1 +ATOM 1 N AMK 1 -3.926 2.020 -0.015 0.000000 N +ATOM 2 H AMK 1 -2.883 2.033 0.001 0.000000 H +ATOM 3 H1 AMK 1 -4.264 3.001 -0.132 0.000000 H +ATOM 4 H2 AMK 1 -4.264 1.664 0.905 0.000000 H +BOND 1 1 2 0 N H +BOND 2 1 3 0 N H1 +BOND 3 1 4 0 N H2 diff --git a/examples/larutan/UreaAirAmonia/amoniak/ANTECHAMBER_AM1BCC.AC b/examples/larutan/UreaAirAmonia/amoniak/ANTECHAMBER_AM1BCC.AC new file mode 100644 index 0000000..6cd86b0 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/ANTECHAMBER_AM1BCC.AC @@ -0,0 +1,9 @@ +CHARGE 0.00 ( 0 ) +Formula: H3 N1 +ATOM 1 N AMK 1 -3.926 2.020 -0.015 -0.396000 21 +ATOM 2 H AMK 1 -2.883 2.033 0.001 0.132000 91 +ATOM 3 H1 AMK 1 -4.264 3.001 -0.132 0.132000 91 +ATOM 4 H2 AMK 1 -4.264 1.664 0.905 0.132000 91 +BOND 1 1 2 0 N H +BOND 2 1 3 0 N H1 +BOND 3 1 4 0 N H2 diff --git a/examples/larutan/UreaAirAmonia/amoniak/ANTECHAMBER_AM1BCC_PRE.AC b/examples/larutan/UreaAirAmonia/amoniak/ANTECHAMBER_AM1BCC_PRE.AC new file mode 100644 index 0000000..6e38ef3 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/ANTECHAMBER_AM1BCC_PRE.AC @@ -0,0 +1,9 @@ +CHARGE 0.00 ( 0 ) +Formula: H3 N1 +ATOM 1 N AMK 1 -3.926 2.020 -0.015 -0.396000 n3 +ATOM 2 H AMK 1 -2.883 2.033 0.001 0.132000 hn +ATOM 3 H1 AMK 1 -4.264 3.001 -0.132 0.132000 hn +ATOM 4 H2 AMK 1 -4.264 1.664 0.905 0.132000 hn +BOND 1 1 2 0 N H +BOND 2 1 3 0 N H1 +BOND 3 1 4 0 N H2 diff --git a/examples/larutan/UreaAirAmonia/amoniak/ANTECHAMBER_BOND_TYPE.AC b/examples/larutan/UreaAirAmonia/amoniak/ANTECHAMBER_BOND_TYPE.AC new file mode 100644 index 0000000..9c68b1a --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/ANTECHAMBER_BOND_TYPE.AC @@ -0,0 +1,9 @@ +CHARGE 0.00 ( 0 ) +Formula: H3 N1 +ATOM 1 N AMK 1 -3.926 2.020 -0.015 0.000000 N +ATOM 2 H AMK 1 -2.883 2.033 0.001 0.000000 H +ATOM 3 H1 AMK 1 -4.264 3.001 -0.132 0.000000 H +ATOM 4 H2 AMK 1 -4.264 1.664 0.905 0.000000 H +BOND 1 1 2 0 N H +BOND 2 1 3 0 N H1 +BOND 3 1 4 0 N H2 diff --git a/examples/larutan/UreaAirAmonia/amoniak/ANTECHAMBER_BOND_TYPE.AC0 b/examples/larutan/UreaAirAmonia/amoniak/ANTECHAMBER_BOND_TYPE.AC0 new file mode 100644 index 0000000..9c68b1a --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/ANTECHAMBER_BOND_TYPE.AC0 @@ -0,0 +1,9 @@ +CHARGE 0.00 ( 0 ) +Formula: H3 N1 +ATOM 1 N AMK 1 -3.926 2.020 -0.015 0.000000 N +ATOM 2 H AMK 1 -2.883 2.033 0.001 0.000000 H +ATOM 3 H1 AMK 1 -4.264 3.001 -0.132 0.000000 H +ATOM 4 H2 AMK 1 -4.264 1.664 0.905 0.000000 H +BOND 1 1 2 0 N H +BOND 2 1 3 0 N H1 +BOND 3 1 4 0 N H2 diff --git a/examples/larutan/UreaAirAmonia/amoniak/ANTECHAMBER_GAS.AC b/examples/larutan/UreaAirAmonia/amoniak/ANTECHAMBER_GAS.AC new file mode 100644 index 0000000..074145a --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/ANTECHAMBER_GAS.AC @@ -0,0 +1,9 @@ +CHARGE 0.00 ( 0 ) +Formula: H3 N1 +ATOM 1 N AMK 1 -3.926 2.020 -0.015 0.000000 n3 +ATOM 2 H AMK 1 -2.883 2.033 0.001 0.000000 hn +ATOM 3 H1 AMK 1 -4.264 3.001 -0.132 0.000000 hn +ATOM 4 H2 AMK 1 -4.264 1.664 0.905 0.000000 hn +BOND 1 1 2 0 N H +BOND 2 1 3 0 N H1 +BOND 3 1 4 0 N H2 diff --git a/examples/larutan/UreaAirAmonia/amoniak/ANTECHAMBER_GAS_AT.AC b/examples/larutan/UreaAirAmonia/amoniak/ANTECHAMBER_GAS_AT.AC new file mode 100644 index 0000000..5f33085 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/ANTECHAMBER_GAS_AT.AC @@ -0,0 +1,9 @@ +CHARGE 0.00 ( 0 ) +Formula: H3 N1 +ATOM 1 N AMK 1 -3.926 2.020 -0.015 0.000000 n3 +ATOM 2 H AMK 1 -2.883 2.033 0.001 0.000000 h +ATOM 3 H1 AMK 1 -4.264 3.001 -0.132 0.000000 h +ATOM 4 H2 AMK 1 -4.264 1.664 0.905 0.000000 h +BOND 1 1 2 0 N H +BOND 2 1 3 0 N H1 +BOND 3 1 4 0 N H2 diff --git a/examples/larutan/UreaAirAmonia/amoniak/ATOMTYPE.INF b/examples/larutan/UreaAirAmonia/amoniak/ATOMTYPE.INF new file mode 100644 index 0000000..4c557df --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/ATOMTYPE.INF @@ -0,0 +1,33 @@ +==================================================================================== +-------------------------------ring property (I)------------------------------------ + +==================================================================================== +-------------------------------ring property (II)------------------------------------ + +==================================================================================== +-------------------------------ring property (III)----------------------------------- +atom[ 1] (N ) is not in any ring (nr[1]=1) +atom[ 2] (H ) is not in any ring (nr[2]=1) +atom[ 3] (H1 ) is not in any ring (nr[3]=1) +atom[ 4] (H2 ) is not in any ring (nr[4]=1) + +==================================================================================== +-------------------------------aromatic property------------------------------------ + +==================================================================================== +-------------------------------electronic property---------------------------------- +atom [ 1] (N ) is an electron-withdrew atom +atom [ 2] (H ) is not an electron-withdrew atom +atom [ 3] (H1 ) is not an electron-withdrew atom +atom [ 4] (H2 ) is not an electron-withdrew atom + +==================================================================================== +--------------------------------connectivity property------------------------------- +atom[ 1] (N ) 2 H +atom[ 1] (N ) 3 H1 +atom[ 1] (N ) 4 H2 +atom[ 2] (H ) 1 N +atom[ 3] (H1 ) 1 N +atom[ 4] (H2 ) 1 N +----------------------------------------END----------------------------------------- + diff --git a/examples/larutan/UreaAirAmonia/amoniak/H-H.skf b/examples/larutan/UreaAirAmonia/amoniak/H-H.skf new file mode 100644 index 0000000..b52fec9 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/H-H.skf @@ -0,0 +1,846 @@ 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+12 2 +5.740312688950003e+00 3.697241079177915e+00 -2.930620190713554e-03 +1.40000 1.45000 1.011638465424432e-02 -7.489388746430385e-02 2.149571662680685e-01 -2.730207403653826e-01 +1.45000 1.50000 6.874955604153622e-03 -5.544582639023736e-02 1.740040552132611e-01 -2.397928568569115e-01 +1.50000 1.55000 4.507700315567791e-03 -3.984386729533808e-02 1.380351266847243e-01 -2.115361891729223e-01 +1.55000 1.60000 2.834152743866082e-03 -2.762687604566256e-02 1.063046983087859e-01 -1.819708869977533e-01 +1.60000 1.65000 1.695824326480199e-03 -1.836118786726710e-02 7.900906525912292e-02 -1.525727047309799e-01 +1.65000 1.70000 9.562160081732808e-04 -1.160457662683718e-02 5.612315954947602e-02 -1.227564527695125e-01 +1.70000 1.75000 5.009505191089225e-04 -6.912934067660918e-03 3.770969163404912e-02 -9.338713512639965e-02 +1.75000 1.80000 2.379046529201993e-04 -3.842368417704001e-03 2.370162136508916e-02 -6.255194767253923e-02 +1.80000 1.85000 9.722129198865463e-05 -1.941345888739128e-03 1.431882921420827e-02 -4.151716935146869e-02 +1.85000 1.90000 3.076142441828529e-05 -8.208417374543154e-04 8.091253811487960e-03 -3.096913059998761e-02 +1.90000 1.95000 6.076330749291012e-06 -2.439848358054277e-04 3.445884221489834e-03 -1.689623072730800e-02 +1.95000 2.00000 3.797706718307116e-07 -2.611814411125418e-05 9.114496123936323e-04 -2.238508462306482e-02 3.336279241457987e-01 -2.046484624896709e+00 + + + H-H.skf + Maximilian Kubillus (kubillus@kit.edu) + 2015, Jan. 20 + H + c5aab1a95fc9619ea78071d63571ed22 + $Id: H-H.skf 4884 2015-07-21 11:47:07Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/H-H.skf $ + + + H + C + 2260d05de1ae3c3596c3bff20f8a27ef + trunk/skful/3ob + + + C + H + 017bfdd5f93a046298843df45fe906f4 + trunk/skful/3ob + + + H + N + 33252cbeb2343ea9d4cd6145820cc620 + trunk/skful/3ob + + + N + H + a9e0e17d96d1823527ca91340093e297 + trunk/skful/3ob + + + H + O + 06d5e2b4d70f25363c97f60ad9c4b2b8 + trunk/skful/3ob + + + O + H + e513d89b71e217d4669e8ae2676724d7 + trunk/skful/3ob + + + H + P + 987d0355ca7a0fda6d1b5224b8f91027 + trunk/skful/3ob + + + P + H + e983c68822a5ef24d76f2658a176ef1c + trunk/skful/3ob + + + H + S + ecf0c78984a409afaeb5282d9f607536 + trunk/skful/3ob + + + S + H + 79597bbc0055e41a35f4ade06b25bf5a + trunk/skful/3ob + + + H + Mg + e8886dfdc2f5774b1d143611290f8693 + trunk/skful/3ob + + + Mg + H + 5d44f44734c219178747ceb09a81b8c8 + trunk/skful/3ob + + + H + Zn + 2c29f99fccb7ee1142b96f760968eb5a + trunk/skful/3ob + + + Zn + H + 3e51deb7bff44294d6ee47c8431ef3c0 + trunk/skful/3ob + + + H + Na + c0413d976e2c382675ede472ded43d8d + trunk/skful/3ob + + + Na + H + 6b695f4a74967bc2b4ee56555aaf5d99 + trunk/skful/3ob + + + H + Ca + 4e8718bebd0578d720978a94929e0a70 + trunk/skful/3ob + + + Ca + H + f369bd368f31f5214bcd0d5cdba6c9c4 + trunk/skful/3ob + + + H + K + 8fec315d1f4b7f2e8e53d8666bc1b431 + trunk/skful/3ob + + + K + H + 1c7d72222a5327ddcb691f09de5e2568 + trunk/skful/3ob + + + H + F + 49054cc9f5fa8264c5096d1cc063672e + trunk/skful/3ob + + + F + H + e3bbf6a15ca5ef530453658f8210604e + trunk/skful/3ob + + + H + Cl + 657c5b42e8b53ae052440db9c2b097da + trunk/skful/3ob + + + Cl + H + c6564a9da6bc5c5f45f7197ed83135c8 + trunk/skful/3ob + + + H + Br + 1808d4799eb376b9f8690cba490b0561 + trunk/skful/3ob + + + Br + H + 79816f41928c48023fcc9561b4701d39 + trunk/skful/3ob + + + H + I + 2990fd7be18837a5a503ab804661eea4 + trunk/skful/3ob + + + I + H + 079def1d6651fdfb1a66ed213c8e20b8 + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 1s + no + 0.5 1.0 2.0 + 3 + 2.0 + 2.5 + 3.0 + -0.1857 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAirAmonia/amoniak/H-N.skf b/examples/larutan/UreaAirAmonia/amoniak/H-N.skf new file mode 100644 index 0000000..6a4e7cc --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/H-N.skf @@ -0,0 +1,787 @@ +2.000000000000E-02, 600 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 1s + no + 0.5 1.0 2.0 + 3 + 2.0 + 2.5 + 3.0 + -0.1857 + + + 2s 2p + 0.50 1.21 2.90 7.00 + 3 + 2.0 + 10.0 + 2.8 2.8 + -0.1535 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAirAmonia/amoniak/N-H.skf b/examples/larutan/UreaAirAmonia/amoniak/N-H.skf new file mode 100644 index 0000000..4d9db8e --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/N-H.skf @@ -0,0 +1,787 @@ +2.000000000000E-02, 600 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 2s 2p + no + 0.50 1.21 2.90 7.00 + 3 + 2.0 + 10.0 + 2.8 2.8 + -0.1535 + + + 1s + 0.5 1.0 2.0 + 3 + 2.0 + 2.5 + 3.0 + -0.1857 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAirAmonia/amoniak/N-N.skf b/examples/larutan/UreaAirAmonia/amoniak/N-N.skf new file mode 100644 index 0000000..481fae6 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/N-N.skf @@ -0,0 +1,840 @@ +2.000000000000E-02, 500, 2 +0.0 -0.26072798 -0.66, -0.11476560, 0.4309 0.4309 0.4309, 0.0 3.0 2.0 +14.007, 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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4.50000 8.824539970123113e-05 -1.008518696661606e-03 4.307527658759011e-03 -7.644920974037525e-03 +4.50000 4.55000 4.763266889329376e-05 -6.351028380909879e-04 3.160789512653387e-03 -6.467993457227608e-03 +4.55000 4.60000 2.297100158822445e-05 -3.675338377548571e-04 2.190590494069249e-03 -5.294909480969446e-03 +4.60000 4.65000 9.408922250533566e-06 -1.881866094552036e-04 1.396354071923835e-03 -4.107481213891569e-03 +4.65000 4.70000 2.977041805846473e-06 -7.935731136700577e-05 7.802318898400904e-04 -2.973586571389175e-03 +4.70000 4.75000 5.880576406727678e-07 -2.363602166841564e-05 3.341939041317158e-04 -1.639901720220146e-03 +4.75000 4.80000 3.675360255375737e-08 -2.515894156895189e-06 8.820864609869472e-05 -2.194660993673827e-03 3.304179540615955e-02 -2.037091425120113e-01 + + + N-N.skf + Maximilian Kubillus (kubillus@kit.edu) + 2015, Jan. 20 + N + aed78fbbeae41767268bf4fda9e89503 + $Id: N-N.skf 4884 2015-07-21 11:47:07Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/N-N.skf $ + + + N + C + e63d0627e6a492b92e14bf46a6b2d0b5 + trunk/skful/3ob + + + C + N + e80b6a92e255d7ed4483371ffdbb390c + trunk/skful/3ob + + + N + H + a9e0e17d96d1823527ca91340093e297 + trunk/skful/3ob + + + H + N + 33252cbeb2343ea9d4cd6145820cc620 + trunk/skful/3ob + + + N + O + 4393701db615ce60d3e2c271004df6b7 + trunk/skful/3ob + + + O + N + fbc2d3208d1554b8ffec82d905e21e22 + trunk/skful/3ob + + + N + P + f2a1831bd3735bf6a48ea0d282fcb812 + trunk/skful/3ob + + + P + N + ebecfa18fb89b740307b8fd4e4328be3 + trunk/skful/3ob + + + N + S + e70ad5160d07c1f0220ecb2ea65d3bc2 + trunk/skful/3ob + + + S + N + 8379969022ec0de41b6dfd7b3da4c70d + trunk/skful/3ob + + + N + Mg + 8f39bce06fcd491198f2de4305edbbb6 + trunk/skful/3ob + + + Mg + N + 969ebbe9acfb84c030e9873a5c00d1cd + trunk/skful/3ob + + + N + Zn + 8e37a698c558c8567353d214705f4098 + trunk/skful/3ob + + + Zn + N + 5363e7bc59ff9da4bc4b3bd09659e985 + trunk/skful/3ob + + + N + Na + 4c1039659b8f1f04cd21846635423da0 + trunk/skful/3ob + + + Na + N + dda72d0f5fbb7b03d72da73622a32334 + trunk/skful/3ob + + + N + Ca + b8266ede38ee9f21e7bb0483050b26a0 + trunk/skful/3ob + + + Ca + N + 6f8867f81bb8be47da3a68ad928f7743 + trunk/skful/3ob + + + N + K + 5f29f226df096e3403346c31e6d936bb + trunk/skful/3ob + + + K + N + db343ceb01cd0b63cc41b48773a4bdf2 + trunk/skful/3ob + + + N + F + 413284194d00e5fdb1c3056826187891 + trunk/skful/3ob + + + F + N + e6a8b2179a7600ffb7dd5c14434c1381 + trunk/skful/3ob + + + N + Cl + bb90cf3681777d947d8123f21e4bcc43 + trunk/skful/3ob + + + Cl + N + 43d435342af46ad40bfcf02ed04d1174 + trunk/skful/3ob + + + N + Br + 8ca2a1cb72d9cb2d5a54f0f3ee8eabac + trunk/skful/3ob + + + Br + N + bf0e0047aa3915e0e94eea85a4f986c2 + trunk/skful/3ob + + + N + I + 167cd7c8a66609a667f458bf8e04ca58 + trunk/skful/3ob + + + I + N + 97d1ae448f1803fff40985715c074665 + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 2s 2p + no + 0.50 1.21 2.90 7.00 + 3 + 2.0 + 10.0 + 2.8 2.8 + -0.1535 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAirAmonia/amoniak/amoniak.frcmod b/examples/larutan/UreaAirAmonia/amoniak/amoniak.frcmod new file mode 100644 index 0000000..c60366e --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/amoniak.frcmod @@ -0,0 +1,15 @@ +Remark line goes here +MASS + +BOND + +ANGLE + +DIHE + +IMPROPER + +NONBON + + + diff --git a/examples/larutan/UreaAirAmonia/amoniak/amoniak.mol2 b/examples/larutan/UreaAirAmonia/amoniak/amoniak.mol2 new file mode 100644 index 0000000..9e0154b --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/amoniak.mol2 @@ -0,0 +1,18 @@ +@MOLECULE +AMK + 4 3 1 0 0 +SMALL +bcc + + +@ATOM + 1 N -3.9260 2.0200 -0.0150 n3 1 AMK -0.396000 + 2 H -2.8830 2.0330 0.0010 hn 1 AMK 0.132000 + 3 H1 -4.2640 3.0010 -0.1320 hn 1 AMK 0.132000 + 4 H2 -4.2640 1.6640 0.9050 hn 1 AMK 0.132000 +@BOND + 1 1 2 1 + 2 1 3 1 + 3 1 4 1 +@SUBSTRUCTURE + 1 AMK 1 TEMP 0 **** **** 0 ROOT diff --git a/examples/larutan/UreaAirAmonia/amoniak/amoniak.pdb b/examples/larutan/UreaAirAmonia/amoniak/amoniak.pdb new file mode 100644 index 0000000..5216aaa --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/amoniak.pdb @@ -0,0 +1,12 @@ +COMPND cmmd.xyz +AUTHOR GENERATED BY OPEN BABEL 3.1.0 +HETATM 1 N AMK 1 -3.926 2.020 -0.015 1.00 0.00 N +HETATM 2 H AMK 1 -2.883 2.033 0.001 1.00 0.00 H +HETATM 3 H AMK 1 -4.264 3.001 -0.132 1.00 0.00 H +HETATM 4 H AMK 1 -4.264 1.664 0.905 1.00 0.00 H +#CONECT 1 3 2 4 +#CONECT 2 1 +#CONECT 3 1 +#CONECT 4 1 +MASTER 0 0 0 0 0 0 0 0 4 0 4 0 +END diff --git a/examples/larutan/UreaAirAmonia/amoniak/amoniak_mod.mol2 b/examples/larutan/UreaAirAmonia/amoniak/amoniak_mod.mol2 new file mode 100644 index 0000000..9e0154b --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/amoniak_mod.mol2 @@ -0,0 +1,18 @@ +@MOLECULE +AMK + 4 3 1 0 0 +SMALL +bcc + + +@ATOM + 1 N -3.9260 2.0200 -0.0150 n3 1 AMK -0.396000 + 2 H -2.8830 2.0330 0.0010 hn 1 AMK 0.132000 + 3 H1 -4.2640 3.0010 -0.1320 hn 1 AMK 0.132000 + 4 H2 -4.2640 1.6640 0.9050 hn 1 AMK 0.132000 +@BOND + 1 1 2 1 + 2 1 3 1 + 3 1 4 1 +@SUBSTRUCTURE + 1 AMK 1 TEMP 0 **** **** 0 ROOT diff --git a/examples/larutan/UreaAirAmonia/amoniak/chrgfile b/examples/larutan/UreaAirAmonia/amoniak/chrgfile new file mode 100644 index 0000000..fe1b615 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/chrgfile @@ -0,0 +1 @@ +^ÚUé¼@3¤r—ç²è?jÇÉç²è?rä²è? \ No newline at end of file diff --git a/examples/larutan/UreaAirAmonia/amoniak/cmmd.in b/examples/larutan/UreaAirAmonia/amoniak/cmmd.in new file mode 100644 index 0000000..3ea81ba --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/cmmd.in @@ -0,0 +1,17 @@ +DC=FALSE +SCC=(THIRDFULL=TRUE DAMPXH=TRUE DAMPXHZETA=4.0 LC=false ECONV=1e-06 DCONV=1e-06) + +DCDFTB input generated from CMMDE code + +2 +N 2 -0.1535 +N-N.skf N-H.skf +H 1 -0.1857 +H-N.skf H-H.skf + +4 0 1 +N -3.92638 2.02046 -0.01511 +H -2.88327 2.03305 0.00110 +H -4.26440 3.00059 -0.13170 +H -4.26440 1.66429 0.90542 + diff --git a/examples/larutan/UreaAirAmonia/amoniak/cmmd.out b/examples/larutan/UreaAirAmonia/amoniak/cmmd.out new file mode 100644 index 0000000..1ac2294 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/cmmd.out @@ -0,0 +1,117 @@ + + ********************************************************************************* + + DDDDD FFFFFFF TTTTTTT BBBBB UU UU PPPPPP + DD DD FF TTT BB B UU UU PP PP + DD DD FFFF TTT BBBBBB UU UU PPPPPP + DD DD FF TTT BB BB UU UU PP + DDDDDD FF TTT BBBBBB UUUUU PP + + VERSION 2.1 (Feb 2022) + + ********************************************************************************* + + Execution of DCDFTBMD begun Fri Jun 3 22:06:40 2022 + + ---------------------------------------- + DCDFTB input generated from CMMDE code + ---------------------------------------- + + 2 kinds of elements will be used + Pair of element 1 and element 1 : N-N.skf is used + Pair of element 1 and element 2 : N-H.skf is used + Pair of element 2 and element 1 : H-N.skf is used + Pair of element 2 and element 2 : H-H.skf is used + + SCC = True + --------------------- + Max cycle = 200 + Energy convergence = 1.0E-06 + Density convergence = 1.0E-06 + Charge mixing method = Broyden + Broyden iteration = 70 + Mixing parameter = 2.0E-01 + Eigensolver = DSYGVD + Damping gamma X-H = True + Exponent zeta = 4.00 + Orbital resolved SCC = False + Third order diagonal = False + Third order full = True + Spin contribution = False + CPE response density = False + Mayer bond order = False + CM5 charge = False + Polarizability = False + External field = False + Point charge = False + Pseudodiagonalization = False + Cubic splined gamma = False + Direct SCC = False + Weighted Mulliken = False + Hubbard U correction = False + Onsite correction = False + Long-range correction = False + Generalized Born = False + Solvent surface area = False + Read charge = NONE + + DC = False + --------------------- + + DISP = False + --------------------- + + PBC = False + --------------------- + + TD = False + --------------------- + + OPT = False + --------------------- + + DIMER = False + --------------------- + + MCM = False + --------------------- + + NEB = False + --------------------- + + FREQ = False + --------------------- + + MD = False + --------------------- + + MISC = False + --------------------- + + Total number of basis set shells = 5 + Number of basis functions = 7 + Number of electrons = 8 + Charge of system = 0 + Spin multiplicity = 1 + Number of occupied orbitals = 4 + Total number of atoms = 4 + + *** Start single point energy calculation *** + + **************************** + *** Start DFTB-3rd calculation *** + **************************** + + Iter. Total energy Energy diff. Density diff. Fermi level + ------------------------------------------------------------------------- + 1 0.0701677042 0.0701677042 1.3375824749 0.0362054108 + 2 -3.5336913704 -3.6038590746 0.0057216942 0.0432313743 + 3 -3.5337342485 -0.0000428781 0.0033642362 0.0545196971 + 4 -3.5337371770 -0.0000029285 0.0009453929 0.0545262028 + 5 -3.5337380306 -0.0000008536 0.0001335439 0.0545155673 + 6 -3.5337380453 -0.0000000148 0.0000085308 0.0545148118 + 7 -3.5337380454 -0.0000000001 0.0000000242 0.0545148115 + + Final DFTB-3rd Energy = -3.5337380454 Eh after 7 iterations + + Execution of DCDFTBMD terminated normally Fri Jun 3 22:06:40 2022 diff --git a/examples/larutan/UreaAirAmonia/amoniak/cmmd.xyz b/examples/larutan/UreaAirAmonia/amoniak/cmmd.xyz new file mode 100644 index 0000000..1277929 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/cmmd.xyz @@ -0,0 +1,6 @@ +4 + +N -3.92638 2.02046 -0.01511 +H -2.88327 2.03305 0.00110 +H -4.26440 3.00059 -0.13170 +H -4.26440 1.66429 0.90542 diff --git a/examples/larutan/UreaAirAmonia/amoniak/dftb.dat b/examples/larutan/UreaAirAmonia/amoniak/dftb.dat new file mode 100644 index 0000000..cef9c40 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/dftb.dat @@ -0,0 +1,46 @@ + + SUBSYSTEM : 1 + ------------------ + 1 2 3 4 + + LOCALIZATION REGION : 1 + ---------------------------- + 1 + + EIGENVALUES [Eh] AND OCCUPANCIES + ---------------------------------- + -0.7036160455 2.0000000000 + -0.3813750064 2.0000000000 + -0.3813734945 2.0000000000 + -0.2634751222 2.0000000000 + 0.3725047451 0.0000000000 + 0.3725175619 0.0000000000 + 0.6372862815 0.0000000000 + + MULLIKEN POPULATIONS AND NET ATOMIC CHARGES + --------------------------------------------- + 1 5.6844847252 -0.6844847252 + 2 0.7718389471 0.2281610529 + 3 0.7718390408 0.2281609592 + 4 0.7718372868 0.2281627132 + + DIPOLE MOMENT [a.u.] + ---------------------- + x y z + 0.1582655989 0.2744548179 0.3536203431 + NORM : 0.4747849976 + + DIPOLE MOMENT [Debye] + ----------------------- + x y z + 0.4022710243 0.6975945594 0.8988132521 + NORM : 1.2067830826 + + ENERGY CONTRIBUTION [Eh] + -------------------------- + ENERGY H0 = -3.6070316761 + ENERGY SCC = 0.0063050869 + ENERGY 3RD = -0.0031791605 + TOTAL ELECTRONIC ENERGY = -3.6039057496 + REPULSIVE ENERGY = 0.0701677042 + TOTAL ENERGY = -3.5337380454 diff --git a/examples/larutan/UreaAirAmonia/amoniak/dftb.inp b/examples/larutan/UreaAirAmonia/amoniak/dftb.inp new file mode 100644 index 0000000..3ea81ba --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/dftb.inp @@ -0,0 +1,17 @@ +DC=FALSE +SCC=(THIRDFULL=TRUE DAMPXH=TRUE DAMPXHZETA=4.0 LC=false ECONV=1e-06 DCONV=1e-06) + +DCDFTB input generated from CMMDE code + +2 +N 2 -0.1535 +N-N.skf N-H.skf +H 1 -0.1857 +H-N.skf H-H.skf + +4 0 1 +N -3.92638 2.02046 -0.01511 +H -2.88327 2.03305 0.00110 +H -4.26440 3.00059 -0.13170 +H -4.26440 1.66429 0.90542 + diff --git a/examples/larutan/UreaAirAmonia/amoniak/leap.log b/examples/larutan/UreaAirAmonia/amoniak/leap.log new file mode 100644 index 0000000..c2cb69b --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/leap.log @@ -0,0 +1,4024 @@ +log started: Fri Jun 3 21:58:00 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> AMK = loadmol2 amoniak_mod.mol2 +Loading Mol2 file: ./amoniak_mod.mol2 +Reading MOLECULE named AMK +> loadamberparams amoniak.frcmod +Loading parameters: ./amoniak.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check AMK +Checking 'AMK'.... +Checking parameters for unit 'AMK'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff AMK AMK.lib + Creating AMK.lib +Saving AMK. +Building topology. +Building atom parameters. +> saveamberparm AMK AMK.parmtop AMK.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + AMK 1 + ) + (no restraints) +> savepdb AMK AMK_gaff.pdb +Writing pdb file: AMK_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Fri Jun 3 22:01:49 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> AMK = loadmol2 amoniak_mod.mol2 +Loading Mol2 file: ./amoniak_mod.mol2 +Reading MOLECULE named AMK +> loadamberparams amoniak.frcmod +Loading parameters: ./amoniak.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check AMK +Checking 'AMK'.... +Checking parameters for unit 'AMK'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff AMK AMK.lib +Saving AMK. +Building topology. +Building atom parameters. +> saveamberparm AMK AMK.parmtop AMK.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + AMK 1 + ) + (no restraints) +> savepdb AMK AMK_gaff.pdb +Writing pdb file: AMK_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Fri Jun 3 22:07:31 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> AMK = loadmol2 amoniak_mod.mol2 +Loading Mol2 file: ./amoniak_mod.mol2 +Reading MOLECULE named AMK +> loadamberparams amoniak.frcmod +Loading parameters: ./amoniak.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check AMK +Checking 'AMK'.... +Checking parameters for unit 'AMK'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff AMK AMK.lib +Saving AMK. +Building topology. +Building atom parameters. +> saveamberparm AMK AMK.parmtop AMK.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + AMK 1 + ) + (no restraints) +> savepdb AMK AMK_gaff.pdb +Writing pdb file: AMK_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Fri Jun 3 22:08:27 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> AMK = loadmol2 amoniak_mod.mol2 +Loading Mol2 file: ./amoniak_mod.mol2 +Reading MOLECULE named AMK +> loadamberparams amoniak.frcmod +Loading parameters: ./amoniak.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check AMK +Checking 'AMK'.... +Checking parameters for unit 'AMK'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff AMK AMK.lib +Saving AMK. +Building topology. +Building atom parameters. +> saveamberparm AMK AMK.parmtop AMK.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + AMK 1 + ) + (no restraints) +> savepdb AMK AMK_gaff.pdb +Writing pdb file: AMK_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Fri Jun 3 22:10:00 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> AMK = loadmol2 amoniak_mod.mol2 +Loading Mol2 file: ./amoniak_mod.mol2 +Reading MOLECULE named AMK +> loadamberparams amoniak.frcmod +Loading parameters: ./amoniak.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check AMK +Checking 'AMK'.... +Checking parameters for unit 'AMK'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff AMK AMK.lib +Saving AMK. +Building topology. +Building atom parameters. +> saveamberparm AMK AMK.parmtop AMK.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + AMK 1 + ) + (no restraints) +> savepdb AMK AMK_gaff.pdb +Writing pdb file: AMK_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Fri Jun 3 22:50:42 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> AMK = loadmol2 amoniak_mod.mol2 +Loading Mol2 file: ./amoniak_mod.mol2 +Reading MOLECULE named AMK +> loadamberparams amoniak.frcmod +Loading parameters: ./amoniak.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check AMK +Checking 'AMK'.... +Checking parameters for unit 'AMK'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff AMK AMK.lib +Saving AMK. +Building topology. +Building atom parameters. +> saveamberparm AMK AMK.parmtop AMK.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + AMK 1 + ) + (no restraints) +> savepdb AMK AMK_gaff.pdb +Writing pdb file: AMK_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Fri Jun 3 22:51:03 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> AMK = loadmol2 amoniak_mod.mol2 +Loading Mol2 file: ./amoniak_mod.mol2 +Reading MOLECULE named AMK +> loadamberparams amoniak.frcmod +Loading parameters: ./amoniak.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check AMK +Checking 'AMK'.... +Checking parameters for unit 'AMK'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff AMK AMK.lib +Saving AMK. +Building topology. +Building atom parameters. +> saveamberparm AMK AMK.parmtop AMK.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + AMK 1 + ) + (no restraints) +> savepdb AMK AMK_gaff.pdb +Writing pdb file: AMK_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Fri Jun 3 22:52:04 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> AMK = loadmol2 amoniak_mod.mol2 +Loading Mol2 file: ./amoniak_mod.mol2 +Reading MOLECULE named AMK +> loadamberparams amoniak.frcmod +Loading parameters: ./amoniak.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check AMK +Checking 'AMK'.... +Checking parameters for unit 'AMK'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff AMK AMK.lib +Saving AMK. +Building topology. +Building atom parameters. +> saveamberparm AMK AMK.parmtop AMK.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + AMK 1 + ) + (no restraints) +> savepdb AMK AMK_gaff.pdb +Writing pdb file: AMK_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 09:34:50 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> AMK = loadmol2 amoniak_mod.mol2 +Loading Mol2 file: ./amoniak_mod.mol2 +Reading MOLECULE named AMK +> loadamberparams amoniak.frcmod +Loading parameters: ./amoniak.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check AMK +Checking 'AMK'.... +Checking parameters for unit 'AMK'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff AMK AMK.lib +Saving AMK. +Building topology. +Building atom parameters. +> saveamberparm AMK AMK.parmtop AMK.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + AMK 1 + ) + (no restraints) +> savepdb AMK AMK_gaff.pdb +Writing pdb file: AMK_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 09:36:36 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> AMK = loadmol2 amoniak_mod.mol2 +Loading Mol2 file: ./amoniak_mod.mol2 +Reading MOLECULE named AMK +> loadamberparams amoniak.frcmod +Loading parameters: ./amoniak.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check AMK +Checking 'AMK'.... +Checking parameters for unit 'AMK'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff AMK AMK.lib +Saving AMK. +Building topology. +Building atom parameters. +> saveamberparm AMK AMK.parmtop AMK.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + AMK 1 + ) + (no restraints) +> savepdb AMK AMK_gaff.pdb +Writing pdb file: AMK_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 09:46:12 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> AMK = loadmol2 amoniak_mod.mol2 +Loading Mol2 file: ./amoniak_mod.mol2 +Reading MOLECULE named AMK +> loadamberparams amoniak.frcmod +Loading parameters: ./amoniak.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check AMK +Checking 'AMK'.... +Checking parameters for unit 'AMK'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff AMK AMK.lib +Saving AMK. +Building topology. +Building atom parameters. +> saveamberparm AMK AMK.parmtop AMK.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + AMK 1 + ) + (no restraints) +> savepdb AMK AMK_gaff.pdb +Writing pdb file: AMK_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 09:49:02 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> AMK = loadmol2 amoniak_mod.mol2 +Loading Mol2 file: ./amoniak_mod.mol2 +Reading MOLECULE named AMK +> loadamberparams amoniak.frcmod +Loading parameters: ./amoniak.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check AMK +Checking 'AMK'.... +Checking parameters for unit 'AMK'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff AMK AMK.lib +Saving AMK. +Building topology. +Building atom parameters. +> saveamberparm AMK AMK.parmtop AMK.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + AMK 1 + ) + (no restraints) +> savepdb AMK AMK_gaff.pdb +Writing pdb file: AMK_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 09:56:26 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> AMK = loadmol2 amoniak_mod.mol2 +Loading Mol2 file: ./amoniak_mod.mol2 +Reading MOLECULE named AMK +> loadamberparams amoniak.frcmod +Loading parameters: ./amoniak.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check AMK +Checking 'AMK'.... +Checking parameters for unit 'AMK'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff AMK AMK.lib +Saving AMK. +Building topology. +Building atom parameters. +> saveamberparm AMK AMK.parmtop AMK.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + AMK 1 + ) + (no restraints) +> savepdb AMK AMK_gaff.pdb +Writing pdb file: AMK_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:00:12 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> AMK = loadmol2 amoniak_mod.mol2 +Loading Mol2 file: ./amoniak_mod.mol2 +Reading MOLECULE named AMK +> loadamberparams amoniak.frcmod +Loading parameters: ./amoniak.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check AMK +Checking 'AMK'.... +Checking parameters for unit 'AMK'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff AMK AMK.lib +Saving AMK. +Building topology. +Building atom parameters. +> saveamberparm AMK AMK.parmtop AMK.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + AMK 1 + ) + (no restraints) +> savepdb AMK AMK_gaff.pdb +Writing pdb file: AMK_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:03:58 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> AMK = loadmol2 amoniak_mod.mol2 +Loading Mol2 file: ./amoniak_mod.mol2 +Reading MOLECULE named AMK +> loadamberparams amoniak.frcmod +Loading parameters: ./amoniak.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check AMK +Checking 'AMK'.... +Checking parameters for unit 'AMK'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff AMK AMK.lib +Saving AMK. +Building topology. +Building atom parameters. +> saveamberparm AMK AMK.parmtop AMK.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + AMK 1 + ) + (no restraints) +> savepdb AMK AMK_gaff.pdb +Writing pdb file: AMK_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:07:20 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> AMK = loadmol2 amoniak_mod.mol2 +Loading Mol2 file: ./amoniak_mod.mol2 +Reading MOLECULE named AMK +> loadamberparams amoniak.frcmod +Loading parameters: ./amoniak.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check AMK +Checking 'AMK'.... +Checking parameters for unit 'AMK'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff AMK AMK.lib +Saving AMK. +Building topology. +Building atom parameters. +> saveamberparm AMK AMK.parmtop AMK.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + AMK 1 + ) + (no restraints) +> savepdb AMK AMK_gaff.pdb +Writing pdb file: AMK_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:26:11 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> AMK = loadmol2 amoniak_mod.mol2 +Loading Mol2 file: ./amoniak_mod.mol2 +Reading MOLECULE named AMK +> loadamberparams amoniak.frcmod +Loading parameters: ./amoniak.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check AMK +Checking 'AMK'.... +Checking parameters for unit 'AMK'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff AMK AMK.lib +Saving AMK. +Building topology. +Building atom parameters. +> saveamberparm AMK AMK.parmtop AMK.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + AMK 1 + ) + (no restraints) +> savepdb AMK AMK_gaff.pdb +Writing pdb file: AMK_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:29:56 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> AMK = loadmol2 amoniak_mod.mol2 +Loading Mol2 file: ./amoniak_mod.mol2 +Reading MOLECULE named AMK +> loadamberparams amoniak.frcmod +Loading parameters: ./amoniak.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check AMK +Checking 'AMK'.... +Checking parameters for unit 'AMK'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff AMK AMK.lib +Saving AMK. +Building topology. +Building atom parameters. +> saveamberparm AMK AMK.parmtop AMK.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + AMK 1 + ) + (no restraints) +> savepdb AMK AMK_gaff.pdb +Writing pdb file: AMK_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:32:47 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> AMK = loadmol2 amoniak_mod.mol2 +Loading Mol2 file: ./amoniak_mod.mol2 +Reading MOLECULE named AMK +> loadamberparams amoniak.frcmod +Loading parameters: ./amoniak.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check AMK +Checking 'AMK'.... +Checking parameters for unit 'AMK'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff AMK AMK.lib +Saving AMK. +Building topology. +Building atom parameters. +> saveamberparm AMK AMK.parmtop AMK.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + AMK 1 + ) + (no restraints) +> savepdb AMK AMK_gaff.pdb +Writing pdb file: AMK_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:33:46 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> AMK = loadmol2 amoniak_mod.mol2 +Loading Mol2 file: ./amoniak_mod.mol2 +Reading MOLECULE named AMK +> loadamberparams amoniak.frcmod +Loading parameters: ./amoniak.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check AMK +Checking 'AMK'.... +Checking parameters for unit 'AMK'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff AMK AMK.lib +Saving AMK. +Building topology. +Building atom parameters. +> saveamberparm AMK AMK.parmtop AMK.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + AMK 1 + ) + (no restraints) +> savepdb AMK AMK_gaff.pdb +Writing pdb file: AMK_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:34:06 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> AMK = loadmol2 amoniak_mod.mol2 +Loading Mol2 file: ./amoniak_mod.mol2 +Reading MOLECULE named AMK +> loadamberparams amoniak.frcmod +Loading parameters: ./amoniak.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check AMK +Checking 'AMK'.... +Checking parameters for unit 'AMK'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff AMK AMK.lib +Saving AMK. +Building topology. +Building atom parameters. +> saveamberparm AMK AMK.parmtop AMK.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + AMK 1 + ) + (no restraints) +> savepdb AMK AMK_gaff.pdb +Writing pdb file: AMK_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:35:57 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> AMK = loadmol2 amoniak_mod.mol2 +Loading Mol2 file: ./amoniak_mod.mol2 +Reading MOLECULE named AMK +> loadamberparams amoniak.frcmod +Loading parameters: ./amoniak.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check AMK +Checking 'AMK'.... +Checking parameters for unit 'AMK'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff AMK AMK.lib +Saving AMK. +Building topology. +Building atom parameters. +> saveamberparm AMK AMK.parmtop AMK.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + AMK 1 + ) + (no restraints) +> savepdb AMK AMK_gaff.pdb +Writing pdb file: AMK_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:40:37 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> AMK = loadmol2 amoniak_mod.mol2 +Loading Mol2 file: ./amoniak_mod.mol2 +Reading MOLECULE named AMK +> loadamberparams amoniak.frcmod +Loading parameters: ./amoniak.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check AMK +Checking 'AMK'.... +Checking parameters for unit 'AMK'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff AMK AMK.lib +Saving AMK. +Building topology. +Building atom parameters. +> saveamberparm AMK AMK.parmtop AMK.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + AMK 1 + ) + (no restraints) +> savepdb AMK AMK_gaff.pdb +Writing pdb file: AMK_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:43:29 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> AMK = loadmol2 amoniak_mod.mol2 +Loading Mol2 file: ./amoniak_mod.mol2 +Reading MOLECULE named AMK +> loadamberparams amoniak.frcmod +Loading parameters: ./amoniak.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check AMK +Checking 'AMK'.... +Checking parameters for unit 'AMK'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff AMK AMK.lib +Saving AMK. +Building topology. +Building atom parameters. +> saveamberparm AMK AMK.parmtop AMK.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + AMK 1 + ) + (no restraints) +> savepdb AMK AMK_gaff.pdb +Writing pdb file: AMK_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:44:25 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> AMK = loadmol2 amoniak_mod.mol2 +Loading Mol2 file: ./amoniak_mod.mol2 +Reading MOLECULE named AMK +> loadamberparams amoniak.frcmod +Loading parameters: ./amoniak.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check AMK +Checking 'AMK'.... +Checking parameters for unit 'AMK'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff AMK AMK.lib +Saving AMK. +Building topology. +Building atom parameters. +> saveamberparm AMK AMK.parmtop AMK.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + AMK 1 + ) + (no restraints) +> savepdb AMK AMK_gaff.pdb +Writing pdb file: AMK_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 11:11:58 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> AMK = loadmol2 amoniak_mod.mol2 +Loading Mol2 file: ./amoniak_mod.mol2 +Reading MOLECULE named AMK +> loadamberparams amoniak.frcmod +Loading parameters: ./amoniak.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check AMK +Checking 'AMK'.... +Checking parameters for unit 'AMK'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff AMK AMK.lib +Saving AMK. +Building topology. +Building atom parameters. +> saveamberparm AMK AMK.parmtop AMK.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + AMK 1 + ) + (no restraints) +> savepdb AMK AMK_gaff.pdb +Writing pdb file: AMK_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Mon Jun 6 20:34:34 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> AMK = loadmol2 amoniak_mod.mol2 +Loading Mol2 file: ./amoniak_mod.mol2 +Reading MOLECULE named AMK +> loadamberparams amoniak.frcmod +Loading parameters: ./amoniak.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check AMK +Checking 'AMK'.... +Checking parameters for unit 'AMK'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff AMK AMK.lib +Saving AMK. +Building topology. +Building atom parameters. +> saveamberparm AMK AMK.parmtop AMK.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + AMK 1 + ) + (no restraints) +> savepdb AMK AMK_gaff.pdb +Writing pdb file: AMK_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. diff --git a/examples/larutan/UreaAirAmonia/amoniak/run.sh b/examples/larutan/UreaAirAmonia/amoniak/run.sh new file mode 100644 index 0000000..bbaaa93 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/run.sh @@ -0,0 +1,10 @@ +#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export OMP_NUM_THREADS=1 +cd $PWD +$DCDFTB_COMMAND +mv dftb.out cmmd.out +mv traject traject.xyz diff --git a/examples/larutan/UreaAirAmonia/amoniak/slurm-2640.out b/examples/larutan/UreaAirAmonia/amoniak/slurm-2640.out new file mode 100644 index 0000000..7d7aa12 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/slurm-2640.out @@ -0,0 +1,2 @@ +/var/lib/slurm-llnl/slurmd/job02640/slurm_script: line 7: cd: too many arguments +mv: cannot stat 'traject': No such file or directory diff --git a/examples/larutan/UreaAirAmonia/amoniak/slurm-2641.out b/examples/larutan/UreaAirAmonia/amoniak/slurm-2641.out new file mode 100644 index 0000000..0304134 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/slurm-2641.out @@ -0,0 +1,2 @@ +/var/lib/slurm-llnl/slurmd/job02641/slurm_script: line 7: cd: too many arguments +mv: cannot stat 'traject': No such file or directory diff --git a/examples/larutan/UreaAirAmonia/amoniak/sqm.in b/examples/larutan/UreaAirAmonia/amoniak/sqm.in new file mode 100644 index 0000000..b03c169 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/sqm.in @@ -0,0 +1,10 @@ +Run semi-empirical minimization + &qmmm + qm_theory='AM1', grms_tol=0.0005, + scfconv=1.d-10, ndiis_attempts=700, qmcharge=0, + / + 7 N -3.9260 2.0200 -0.0150 + 1 H -2.8830 2.0330 0.0010 + 1 H1 -4.2640 3.0010 -0.1320 + 1 H2 -4.2640 1.6640 0.9050 + diff --git a/examples/larutan/UreaAirAmonia/amoniak/sqm.out b/examples/larutan/UreaAirAmonia/amoniak/sqm.out new file mode 100644 index 0000000..f619bdc --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/sqm.out @@ -0,0 +1,98 @@ + -------------------------------------------------------- + AMBER SQM VERSION 19 + + By + Ross C. Walker, Michael F. Crowley, Scott Brozell, + Tim Giese, Andreas W. Goetz, + Tai-Sung Lee and David A. Case + + -------------------------------------------------------- + + +-------------------------------------------------------------------------------- + QM CALCULATION INFO +-------------------------------------------------------------------------------- + +| QMMM: Citation for AMBER QMMM Run: +| QMMM: R.C. Walker, M.F. Crowley and D.A. Case, J. COMP. CHEM. 29:1019, 2008 + +QMMM: SINGLET STATE CALCULATION +QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 4 + +| QMMM: *** Selected Hamiltonian *** +| QMMM: AM1 + +| QMMM: *** Parameter sets in use *** +| QMMM: N : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) +| QMMM: H : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) + +| QMMM: *** SCF convergence criteria *** +| QMMM: Energy change : 0.1D-09 kcal/mol +| QMMM: Error matrix |FP-PF| : 0.1D+00 au +| QMMM: Density matrix change : 0.5D-06 +| QMMM: Maximum number of SCF cycles : 1000 + +| QMMM: *** Diagonalization Routine Information *** +| QMMM: Pseudo diagonalizations are allowed. +| QMMM: Auto diagonalization routine selection is in use. +| QMMM: +| QMMM: Timing diagonalization routines: +| QMMM: norbs = 7 +| QMMM: diag iterations used for timing = 20 +| QMMM: +| QMMM: Internal diag routine = 0.000205 seconds +| QMMM: Dspev diag routine = 0.000489 seconds +| QMMM: Dspevd diag routine = 0.000327 seconds +| QMMM: Dspevx diag routine = 0.000737 seconds +| QMMM: Dsyev diag routine = 0.000328 seconds +| QMMM: Dsyevd diag routine = 0.000342 seconds +| QMMM: Dsyevr diag routine = 0.000485 seconds +| QMMM: +| QMMM: Pseudo diag routine = 0.000022 seconds +| QMMM: +| QMMM: Using internal diagonalization routine (diag_routine=1). + + QMMM: QM Region Cartesian Coordinates (*=link atom) + QMMM: QM_NO. MM_NO. ATOM X Y Z + QMMM: 1 1 N -3.9260 2.0200 -0.0150 + QMMM: 2 2 H -2.8830 2.0330 0.0010 + QMMM: 3 3 H -4.2640 3.0010 -0.1320 + QMMM: 4 4 H -4.2640 1.6640 0.9050 + +-------------------------------------------------------------------------------- + RESULTS +-------------------------------------------------------------------------------- + + ... geometry converged ! + + Final MO eigenvalues (eV): + -32.6881 -15.9014 -15.9014 -10.4184 4.2228 6.1678 6.1678 + + Heat of formation = -7.29251288 kcal/mol ( -0.31622709 eV) + + Total SCF energy = -5732.76248335 kcal/mol ( -248.59123556 eV) + Electronic energy = -10024.63471626 kcal/mol ( -434.70078124 eV) + Core-core repulsion = 4291.87223291 kcal/mol ( 186.10954568 eV) + + Atomic Charges for Step 1 : + Atom Element Mulliken Charge + 1 N -0.396 + 2 H 0.132 + 3 H 0.132 + 4 H 0.132 + Total Mulliken Charge = -0.000 + + X Y Z TOTAL + QM DIPOLE 0.615 1.067 1.376 1.847 + + Final Structure + + QMMM: QM Region Cartesian Coordinates (*=link atom) + QMMM: QM_NO. MM_NO. ATOM X Y Z + QMMM: 1 1 N -3.9189 2.0326 0.0004 + QMMM: 2 2 H -2.9211 2.0364 0.0061 + QMMM: 3 3 H -4.2481 2.9666 -0.1221 + QMMM: 4 4 H -4.2489 1.6824 0.8746 + + --------- Calculation Completed ---------- + diff --git a/examples/larutan/UreaAirAmonia/amoniak/sqm.pdb b/examples/larutan/UreaAirAmonia/amoniak/sqm.pdb new file mode 100644 index 0000000..dcf1d80 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/sqm.pdb @@ -0,0 +1,4 @@ +ATOM 1 N AMK 1 -3.919 2.033 0.000 1.00 0.00 N +ATOM 2 H AMK 1 -2.921 2.036 0.006 1.00 0.00 H +ATOM 3 H1 AMK 1 -4.248 2.967 -0.122 1.00 0.00 H +ATOM 4 H2 AMK 1 -4.249 1.682 0.875 1.00 0.00 H diff --git a/examples/larutan/UreaAirAmonia/amoniak/tleap.in b/examples/larutan/UreaAirAmonia/amoniak/tleap.in new file mode 100644 index 0000000..b44048b --- /dev/null +++ b/examples/larutan/UreaAirAmonia/amoniak/tleap.in @@ -0,0 +1,10 @@ + + source leaprc.gaff + AMK = loadmol2 amoniak_mod.mol2 + loadamberparams amoniak.frcmod + check AMK + saveoff AMK AMK.lib + saveamberparm AMK AMK.parmtop AMK.inpcrd + savepdb AMK AMK_gaff.pdb + quit + diff --git a/examples/larutan/UreaAirAmonia/run.sh b/examples/larutan/UreaAirAmonia/run.sh new file mode 100644 index 0000000..4ea4136 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/run.sh @@ -0,0 +1,8 @@ +#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export OMP_NUM_THREADS=1 +cd $PWD +$GROMACS_COMMAND -mt urea,amoniak -mp air -ct 0,0 -pt 10,5 -pp 85 -l 0.0 -cat none -gen false -Nump 100 -prod npt -nprod 1000 -nequil 1000 -dt 1.0 -ctype bcc diff --git a/examples/larutan/UreaAirAmonia/slurm-2689.out b/examples/larutan/UreaAirAmonia/slurm-2689.out new file mode 100644 index 0000000..71a6776 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/slurm-2689.out @@ -0,0 +1,4 @@ +Traceback (most recent call last): + File "/home/adit/MySoftware/CMMDE/lib/cmmde_solution.py", line 644, in + make_solution(opt.terlarut,opt.c_terlarut,opt.pelarut,opt.c_pelarut,opt.NumPelarut,opt.frac_terlarut,opt.frac_pelarut,opt.cation,opt.temperature,opt.pressure,opt.packmol,opt.charge_type,opt.lapang,opt.generate_dftbinp,opt.production) +AttributeError: 'Namespace' object has no attribute 'frac_terlarut' diff --git a/examples/larutan/UreaAirAmonia/slurm-2690.out b/examples/larutan/UreaAirAmonia/slurm-2690.out new file mode 100644 index 0000000..cd16f9f --- /dev/null +++ b/examples/larutan/UreaAirAmonia/slurm-2690.out @@ -0,0 +1,1298 @@ +1 molecule converted + +Welcome to antechamber 21.0: molecular input file processor. + +The atom type is set to gaff; the options available to the -at flag are + gaff, gaff2, amber, bcc, and sybyl. +Info: Determining atomic numbers from atomic symbols which are case sensitive. +Running: /home/adit/miniconda3/bin/bondtype -j part -i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac +/bin/bash: /home/adit/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash) + + +Running: /home/adit/miniconda3/bin/atomtype -i ANTECHAMBER_AC.AC0 -o ANTECHAMBER_AC.AC -p gaff +/bin/bash: /home/adit/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash) +Info: Total number of electrons: 32; net charge: 0 + +Running: /home/adit/miniconda3/bin/sqm -O -i sqm.in -o sqm.out + +Running: /home/adit/miniconda3/bin/am1bcc -i ANTECHAMBER_AM1BCC_PRE.AC -o ANTECHAMBER_AM1BCC.AC -f ac -p /home/adit/miniconda3/dat/antechamber/BCCPARM.DAT -s 2 -j 1 +/bin/bash: /home/adit/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash) + +Running: /home/adit/miniconda3/bin/atomtype -f ac -p bcc -o ANTECHAMBER_AM1BCC.AC -i ANTECHAMBER_AM1BCC_PRE.AC +/bin/bash: /home/adit/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash) + +-I: Adding /home/adit/miniconda3/dat/leap/prep to search path. +-I: Adding /home/adit/miniconda3/dat/leap/lib to search path. +-I: Adding /home/adit/miniconda3/dat/leap/parm to search path. +-I: Adding /home/adit/miniconda3/dat/leap/cmd to search path. +-f: Source tleap.in. + +Welcome to LEaP! +(no leaprc in search path) +Sourcing: ./tleap.in +----- Source: /home/adit/miniconda3/dat/leap/cmd/leaprc.gaff +----- Source of /home/adit/miniconda3/dat/leap/cmd/leaprc.gaff done +Log file: ./leap.log +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +Building topology. +Building atom parameters. +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +Writing pdb file: URA_gaff.pdb + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +1 molecule converted + +Welcome to antechamber 21.0: molecular input file processor. + +The atom type is set to gaff; the options available to the -at flag are + gaff, gaff2, amber, bcc, and sybyl. +Info: Determining atomic numbers from atomic symbols which are case sensitive. +Running: /home/adit/miniconda3/bin/bondtype -j part -i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac +/bin/bash: /home/adit/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash) + + +Running: /home/adit/miniconda3/bin/atomtype -i ANTECHAMBER_AC.AC0 -o ANTECHAMBER_AC.AC -p gaff +/bin/bash: /home/adit/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash) +Info: Total number of electrons: 10; net charge: 0 + +Running: /home/adit/miniconda3/bin/sqm -O -i sqm.in -o sqm.out + +Running: /home/adit/miniconda3/bin/am1bcc -i ANTECHAMBER_AM1BCC_PRE.AC -o ANTECHAMBER_AM1BCC.AC -f ac -p /home/adit/miniconda3/dat/antechamber/BCCPARM.DAT -s 2 -j 1 +/bin/bash: /home/adit/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash) + +Running: /home/adit/miniconda3/bin/atomtype -f ac -p bcc -o ANTECHAMBER_AM1BCC.AC -i ANTECHAMBER_AM1BCC_PRE.AC +/bin/bash: /home/adit/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash) + +-I: Adding /home/adit/miniconda3/dat/leap/prep to search path. +-I: Adding /home/adit/miniconda3/dat/leap/lib to search path. +-I: Adding /home/adit/miniconda3/dat/leap/parm to search path. +-I: Adding /home/adit/miniconda3/dat/leap/cmd to search path. +-f: Source tleap.in. + +Welcome to LEaP! +(no leaprc in search path) +Sourcing: ./tleap.in +----- Source: /home/adit/miniconda3/dat/leap/cmd/leaprc.gaff +----- Source of /home/adit/miniconda3/dat/leap/cmd/leaprc.gaff done +Log file: ./leap.log +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +Loading Mol2 file: ./amoniak_mod.mol2 +Reading MOLECULE named AMK +Loading parameters: ./amoniak.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +Checking 'AMK'.... +Checking parameters for unit 'AMK'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +Building topology. +Building atom parameters. +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + AMK 1 + ) + (no restraints) +Writing pdb file: AMK_gaff.pdb + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +1 molecule converted + +Welcome to antechamber 21.0: molecular input file processor. + +The atom type is set to gaff; the options available to the -at flag are + gaff, gaff2, amber, bcc, and sybyl. +Info: Determining atomic numbers from atomic symbols which are case sensitive. +Running: /home/adit/miniconda3/bin/bondtype -j part -i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac +/bin/bash: /home/adit/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash) + + +Running: /home/adit/miniconda3/bin/atomtype -i ANTECHAMBER_AC.AC0 -o ANTECHAMBER_AC.AC -p gaff +/bin/bash: /home/adit/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash) +Info: Total number of electrons: 10; net charge: 0 + +Running: /home/adit/miniconda3/bin/sqm -O -i sqm.in -o sqm.out + +Running: /home/adit/miniconda3/bin/am1bcc -i ANTECHAMBER_AM1BCC_PRE.AC -o ANTECHAMBER_AM1BCC.AC -f ac -p /home/adit/miniconda3/dat/antechamber/BCCPARM.DAT -s 2 -j 1 +/bin/bash: /home/adit/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash) + +Running: /home/adit/miniconda3/bin/atomtype -f ac -p bcc -o ANTECHAMBER_AM1BCC.AC -i ANTECHAMBER_AM1BCC_PRE.AC +/bin/bash: /home/adit/miniconda3/lib/libtinfo.so.6: no version information available (required by /bin/bash) + +-I: Adding /home/adit/miniconda3/dat/leap/prep to search path. +-I: Adding /home/adit/miniconda3/dat/leap/lib to search path. +-I: Adding /home/adit/miniconda3/dat/leap/parm to search path. +-I: Adding /home/adit/miniconda3/dat/leap/cmd to search path. +-f: Source tleap.in. + +Welcome to LEaP! +(no leaprc in search path) +Sourcing: ./tleap.in +----- Source: /home/adit/miniconda3/dat/leap/cmd/leaprc.gaff +----- Source of /home/adit/miniconda3/dat/leap/cmd/leaprc.gaff done +Log file: ./leap.log +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +Loading Mol2 file: ./air_mod.mol2 +Reading MOLECULE named SLV +Loading parameters: ./air.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +Checking 'SLV'.... +Checking parameters for unit 'SLV'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +Building topology. +Building atom parameters. +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 0 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + SLV 1 + ) + (no restraints) +Writing pdb file: air_gaff.pdb + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. + +################################################################################ + + PACKMOL - Packing optimization for the automated generation of + starting configurations for molecular dynamics simulations. + + Version 20.3.5 + +################################################################################ + + Packmol must be run with: packmol < inputfile.inp + + Userguide at: http://m3g.iqm.unicamp.br/packmol + + Reading input file... (Control-C aborts) + Seed for random number generator: 1234567 + Output file: system_init.pdb + Reading coordinate file: ../air/air_gaff.pdb + Reading coordinate file: ../urea/URA_gaff.pdb + Reading coordinate file: ../amoniak/AMK_gaff.pdb + Number of independent structures: 3 + The structures are: + Structure 1 :../air/air_gaff.pdb( 3 atoms) + Structure 2 :../urea/URA_gaff.pdb( 8 atoms) + Structure 3 :../amoniak/AMK_gaff.pdb( 4 atoms) + Maximum number of GENCAN loops for all molecule packing: 600 + Total number of restrictions: 3 + Distance tolerance: 2.5000000000000000 + Residue numbering set for structure 1 : 3 + Swap chains of molecules of structure 1 : F + Residue numbering set for structure 2 : 3 + Swap chains of molecules of structure 2 : F + Residue numbering set for structure 3 : 3 + Swap chains of molecules of structure 3 : F + Number of molecules of type 1 : 100 + Number of molecules of type 2 : 4 + Number of molecules of type 3 : 6 + Total number of atoms: 356 + Total number of molecules: 110 + Number of fixed molecules: 0 + Number of free molecules: 110 + Number of variables: 660 + Total number of fixed atoms: 0 + Maximum internal distance of type 1 : 1.5652360844294384 + Maximum internal distance of type 2 : 4.1398118314725361 + Maximum internal distance of type 3 : 1.6920218674709850 + All atoms must be within these coordinates: + x: [ -1000.0000000000000 , 1000.0000000000000 ] + y: [ -1000.0000000000000 , 1000.0000000000000 ] + z: [ -1000.0000000000000 , 1000.0000000000000 ] + If the system is larger than this, increase the sidemax parameter. + +################################################################################ + + Building initial approximation ... + +################################################################################ + + Adjusting initial point to fit the constraints + +-------------------------------------------------------------------------------- + +-------------------------------------------------------------------------------- + + Molecules of type: 1 + + Packing:|0 100%| + |********************* + + Restraint-only function value: 3.1232090093930659E-002 + Maximum violation of the restraints: 6.6657659524056671E-003 + +-------------------------------------------------------------------------------- + + Molecules of type: 2 + + Packing:|0 100%| + |**************************** + + Restraint-only function value: 0.0000000000000000 + Maximum violation of the restraints: 0.0000000000000000 + +-------------------------------------------------------------------------------- + + Molecules of type: 3 + + Packing:|0 100%| + |*********************************** + + Restraint-only function value: 0.0000000000000000 + Maximum violation of the restraints: 0.0000000000000000 + +-------------------------------------------------------------------------------- + + Rescaling maximum and minimum coordinates... + Computing size of patches... + Add fixed molecules to permanent arrays... + Reseting center of mass... + +-------------------------------------------------------------------------------- + + Setting initial trial coordinates ... + +-------------------------------------------------------------------------------- + +-------------------------------------------------------------------------------- + + Molecules of type: 1 + Adjusting random positions to fit the constraints. + Packing:|0 100%| + |************** + Restraint-only function value: 8.3612852464226903E-007 + Maximum violation of the restraints: 8.2959702213215425E-007 + +-------------------------------------------------------------------------------- + + Molecules of type: 2 + Adjusting random positions to fit the constraints. + Restraint-only function value: 0.0000000000000000 + Maximum violation of the restraints: 0.0000000000000000 + +-------------------------------------------------------------------------------- + + Molecules of type: 3 + Adjusting random positions to fit the constraints. + Restraint-only function value: 4.7701008096379498E-003 + Maximum violation of the restraints: 4.7701008096379498E-003 + +################################################################################ + + Objective function at initial point: 11209.106817311276 + +################################################################################ + + Packing molecules of type: 1 + +################################################################################ + + +-------------------------------------------------------------------------------- + + Starting GENCAN loop: 0 + Scaling radii by: 1.1000000000000001 + + Packing:|0 100%| + |******************************************************************| + |******************************************************************| + + Function value from last GENCAN loop: f = .22510E+00 + Best function value before: f = .67065E+04 + Improvement from best function value: 99.99 % + Improvement from last loop: 99.99 % + Maximum violation of target distance: 0.000000 + Maximum violation of the constraints: .52389E-01 + All-type function value: .32678E+04 + +-------------------------------------------------------------------------------- + + +-------------------------------------------------------------------------------- + + Starting GENCAN loop: 1 + Scaling radii by: 1.1000000000000001 + + Packing:|0 100%| + |************************************************* + + Function value from last GENCAN loop: f = .26447E-01 + Best function value before: f = .22510E+00 + Improvement from best function value: 88.25 % + Improvement from last loop: 88.25 % + Maximum violation of target distance: 0.000000 + Maximum violation of the constraints: .82462E-02 + Current structure written to file: system_init.pdb +-------------------------------------------------------------------------------- + Packing solved for molecules of type 1 + Objective function value: 2.6446755000934657E-002 + Maximum violation of target distance: 0.0000000000000000 + Max. constraint violation: 8.2462179949114763E-003 +-------------------------------------------------------------------------------- + +################################################################################ + + Packing molecules of type: 2 + +################################################################################ + + +-------------------------------------------------------------------------------- + + Starting GENCAN loop: 0 + Scaling radii by: 1.1000000000000001 + + Packing:|0 100%| + |******* + + Function value from last GENCAN loop: f = .00000E+00 + Best function value before: f = .19336E+03 + Improvement from best function value: 99.99 % + Improvement from last loop: 99.99 % + Maximum violation of target distance: 0.000000 + Maximum violation of the constraints: .00000E+00 + Current structure written to file: system_init.pdb +-------------------------------------------------------------------------------- + Packing solved for molecules of type 2 + Objective function value: 0.0000000000000000 + Maximum violation of target distance: 0.0000000000000000 + Max. constraint violation: 0.0000000000000000 +-------------------------------------------------------------------------------- + +################################################################################ + + Packing molecules of type: 3 + +################################################################################ + + +-------------------------------------------------------------------------------- + + Starting GENCAN loop: 0 + Scaling radii by: 1.1000000000000001 + + Packing:|0 100%| + |************** + + Function value from last GENCAN loop: f = .00000E+00 + Best function value before: f = .18699E+03 + Improvement from best function value: 99.99 % + Improvement from last loop: 99.99 % + Maximum violation of target distance: 0.000000 + Maximum violation of the constraints: .00000E+00 + Current structure written to file: system_init.pdb +-------------------------------------------------------------------------------- + Packing solved for molecules of type 3 + Objective function value: 0.0000000000000000 + Maximum violation of target distance: 0.0000000000000000 + Max. constraint violation: 0.0000000000000000 +-------------------------------------------------------------------------------- + +################################################################################ + + Packing all molecules together + +################################################################################ + + +-------------------------------------------------------------------------------- + + Starting GENCAN loop: 0 + Scaling radii by: 1.1000000000000001 + + Packing:|0 100%| + |******************************************************************| + |******************************************************************| + + Function value from last GENCAN loop: f = .17935E+01 + Best function value before: f = .25506E+04 + Improvement from best function value: 99.93 % + Improvement from last loop: 99.93 % + Maximum violation of target distance: 0.000000 + Maximum violation of the constraints: .24107E+00 + +-------------------------------------------------------------------------------- + + +-------------------------------------------------------------------------------- + + Starting GENCAN loop: 1 + Scaling radii by: 1.1000000000000001 + + Packing:|0 100%| + |******************************************************************| + |******************************************************************| + + Function value from last GENCAN loop: f = .89791E-01 + Best function value before: f = .17935E+01 + Improvement from best function value: 94.99 % + Improvement from last loop: 94.99 % + Maximum violation of target distance: 0.000000 + Maximum violation of the constraints: .27350E-01 + +-------------------------------------------------------------------------------- + + +-------------------------------------------------------------------------------- + + Starting GENCAN loop: 2 + Scaling radii by: 1.1000000000000001 + + Packing:|0 100%| + |****************************************** + + Function value from last GENCAN loop: f = .28746E-01 + Best function value before: f = .89791E-01 + Improvement from best function value: 67.99 % + Improvement from last loop: 67.99 % + Maximum violation of target distance: 0.000000 + Maximum violation of the constraints: .89654E-02 + +################################################################################ + + Success! + Final objective function value: .28746E-01 + Maximum violation of target distance: 0.000000 + Maximum violation of the constraints: .89654E-02 + +-------------------------------------------------------------------------------- + + Please cite this work if Packmol was useful: + + L. Martinez, R. Andrade, E. G. Birgin, J. M. Martinez, + PACKMOL: A package for building initial configurations for + molecular dynamics simulations. + Journal of Computational Chemistry, 30:2157-2164,2009. + +################################################################################ + + Solution written to file: system_init.pdb + +-------------------------------------------------------------------------------- + + Running time: 0.223801002 seconds. + +-------------------------------------------------------------------------------- + + +-I: Adding /home/adit/miniconda3/dat/leap/prep to search path. +-I: Adding /home/adit/miniconda3/dat/leap/lib to search path. +-I: Adding /home/adit/miniconda3/dat/leap/parm to search path. +-I: Adding /home/adit/miniconda3/dat/leap/cmd to search path. +-f: Source tleap.in. + +Welcome to LEaP! +(no leaprc in search path) +Sourcing: ./tleap.in +----- Source: /home/adit/miniconda3/dat/leap/cmd/leaprc.gaff +----- Source of /home/adit/miniconda3/dat/leap/cmd/leaprc.gaff done +Log file: ./leap.log +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +Loading parameters: /home/adit/miniconda3/dat/leap/parm/frcmod.ions1lm_iod +Reading force field modification type file (frcmod) +Reading title: +Li/Merz ion parameters of monovalent ions for TIP3P, SPC/E and TIP4P/EW water models (12-6 IOD set) +Loading library: ../urea/URA.lib +Loading parameters: ../urea/urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +Loading library: ../amoniak/AMK.lib +Loading parameters: ../amoniak/amoniak.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +Loading library: ../air/air.lib +Loading parameters: ../air/air.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +Loading PDB file: ./system_init.pdb + (starting new molecule for chain B) + (starting new molecule for chain C) + total atoms in file: 356 +AMK SLV SYSTEM URA gaff +Checking Unit. + +/home/adit/miniconda3/bin/teLeap: Warning! +The unperturbed charge of the unit (-0.104000) is not integral. + +/home/adit/miniconda3/bin/teLeap: Warning! +The unperturbed charge of the unit (-0.104000) is not zero. + +/home/adit/miniconda3/bin/teLeap: Note. +Ignoring the error and warning from Unit Checking. + +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 12 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + AMK 6 + SLV 100 + URA 4 + ) + (no restraints) +Writing pdb file: system.pdb + Quit + +Exiting LEaP: Errors = 0; Warnings = 2; Notes = 1. +======================================================================================== +| ACPYPE: AnteChamber PYthon Parser interfacE v. 2021-02-05T22:15:50CET (c) 2022 AWSdS | +======================================================================================== +Converting Amber input files to Gromacs ... +==> Writing GROMACS files + +==> Writing GMX dihedrals for GMX 4.5 and higher. + +Total time of execution: less than a second +Note that major changes are planned in future for editconf, to improve usability and utility. +Read 356 atoms +No velocities found + system size : 1.530 1.527 1.537 (nm) + diameter : 2.530 (nm) + center : -0.063 -0.010 0.009 (nm) + box vectors : 0.000 0.000 0.000 (nm) + box angles : 0.00 0.00 0.00 (degrees) + box volume : 0.00 (nm^3) + shift : 0.824 0.770 0.752 (nm) +new center : 0.761 0.761 0.761 (nm) +new box vectors : 1.521 1.521 1.521 (nm) +new box angles : 90.00 90.00 90.00 (degrees) +new box volume : 3.52 (nm^3) +Ignoring obsolete mdp entry 'ns_type' + +NOTE 1 [file minim.mdp]: + With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note + that with the Verlet scheme, nstlist has no effect on the accuracy of + your simulation. + + +NOTE 2 [file minim.mdp]: + You have set rlist larger than the interaction cut-off, but you also have + verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. + +Generating 1-4 interactions: fudge = 0.5 +Number of degrees of freedom in T-Coupling group rest is 1065.00 + +There were 2 notes +Setting the LD random seed to -1651968805 + +Generated 28 of the 28 non-bonded parameter combinations + +Generated 28 of the 28 1-4 parameter combinations + +Excluding 3 bonded neighbours molecule type 'system' +Analysing residue names: +There are: 110 Other residues +Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... +Calculating fourier grid dimensions for X Y Z +Using a fourier grid of 14x14x14, spacing 0.109 0.109 0.109 + +Estimate for the relative computational load of the PME mesh part: 0.39 + +This run will generate roughly 0 Mb of data +Reading file mini.tpr, VERSION 2021.3 (single precision) +Using 1 MPI thread +Using 1 OpenMP thread + + +NOTE: Thread affinity was not set. + +Steepest Descents: + Tolerance (Fmax) = 1.00000e+02 + Number of steps = 50000 + +writing lowest energy coordinates. + +Steepest Descents converged to Fmax < 100 in 933 steps +Potential Energy = -1.9001487e+03 +Maximum force = 9.8961441e+01 on atom 325 +Norm of force = 2.1945789e+01 +Reading file mini.tpr, VERSION 2021.3 (single precision) +Reading file mini.tpr, VERSION 2021.3 (single precision) +trr version: GMX_trn_file (single precision) + Reading frame 0 time 933.000 Last frame 0 time 933.000 +Analyzed 1 frames, last time 933.000 +Ignoring obsolete mdp entry 'ns_type' + +NOTE 1 [file nve.mdp]: + You have set rlist larger than the interaction cut-off, but you also have + verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. + +Generating 1-4 interactions: fudge = 0.5 + +WARNING 1 [file system_GMX.top, line 878]: + The following macros were defined in the 'define' mdp field with the -D + prefix, but were not used in the topology: + FLEXIBLE + If you haven't made a spelling error, either use the macro you defined, + or don't define the macro + + +NOTE 2 [file system_GMX.top, line 878]: + For energy conservation with LINCS, lincs_iter should be 2 or larger. + + +Number of degrees of freedom in T-Coupling group rest is 831.00 + +NOTE 3 [file nve.mdp]: + NVE simulation with an initial temperature of zero: will use a Verlet + buffer of 10%. Check your energy drift! + + +There were 3 notes + +There was 1 warning +Setting the LD random seed to -170428545 + +Generated 28 of the 28 non-bonded parameter combinations + +Generated 28 of the 28 1-4 parameter combinations + +Excluding 3 bonded neighbours molecule type 'system' + +turning H bonds into constraints... +Analysing residue names: +There are: 110 Other residues +Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... +Calculating fourier grid dimensions for X Y Z +Using a fourier grid of 10x10x10, spacing 0.152 0.152 0.152 + +Estimate for the relative computational load of the PME mesh part: 0.34 + +This run will generate roughly 0 Mb of data +Reading file nve.tpr, VERSION 2021.3 (single precision) +Can not increase nstlist because an NVE ensemble is used +Using 1 MPI thread +Using 1 OpenMP thread + + +NOTE: Thread affinity was not set. +starting mdrun 'system' +1000 steps, 1.0 ps. + step 0 step 100, remaining wall clock time: 0 s step 200, remaining wall clock time: 0 s step 300, remaining wall clock time: 0 s step 400, remaining wall clock time: 0 s step 500, remaining wall clock time: 0 s step 600, remaining wall clock time: 0 s step 700, remaining wall clock time: 0 s step 800, remaining wall clock time: 0 s step 900, remaining wall clock time: 0 s +Writing final coordinates. + step 1000, remaining wall clock time: 0 s +NOTE: 16 % of the run time was spent in pair search, + you might want to increase nstlist (this has no effect on accuracy) + + Core t (s) Wall t (s) (%) + Time: 0.276 0.276 100.0 + (ns/day) (hour/ns) +Performance: 312.939 0.077 +Ignoring obsolete mdp entry 'ns_type' + +NOTE 1 [file nvt.mdp]: + You have set rlist larger than the interaction cut-off, but you also have + verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. + +Generating 1-4 interactions: fudge = 0.5 + +WARNING 1 [file system_GMX.top, line 878]: + The following macros were defined in the 'define' mdp field with the -D + prefix, but were not used in the topology: + FLEXIBLE + If you haven't made a spelling error, either use the macro you defined, + or don't define the macro + +Number of degrees of freedom in T-Coupling group System is 831.00 + +There was 1 note + +There was 1 warning +Setting the LD random seed to -1212318339 + +Generated 28 of the 28 non-bonded parameter combinations + +Generated 28 of the 28 1-4 parameter combinations + +Excluding 3 bonded neighbours molecule type 'system' + +turning H bonds into constraints... + +Setting gen_seed to -1057953 + +Velocities were taken from a Maxwell distribution at 298.15 K +Analysing residue names: +There are: 110 Other residues +Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... + +Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298.15 K + +Calculated rlist for 1x1 atom pair-list as 0.665 nm, buffer size 0.004 nm + +Set rlist, assuming 4x4 atom pair-list, to 0.661 nm, buffer size 0.000 nm + +Note that mdrun will redetermine rlist based on the actual pair-list setup +Calculating fourier grid dimensions for X Y Z +Using a fourier grid of 10x10x10, spacing 0.152 0.152 0.152 + +Estimate for the relative computational load of the PME mesh part: 0.39 + +This run will generate roughly 0 Mb of data +Reading file nvt.tpr, VERSION 2021.3 (single precision) +Changing nstlist from 10 to 100, rlist from 0.66055 to 0.73055 + +Using 1 MPI thread +Using 1 OpenMP thread + + +NOTE: Thread affinity was not set. +starting mdrun 'system' +1000 steps, 1.0 ps. + step 0 step 100, remaining wall clock time: 0 s step 200, remaining wall clock time: 0 s step 300, remaining wall clock time: 0 s step 400, remaining wall clock time: 0 s step 500, remaining wall clock time: 0 s step 600, remaining wall clock time: 0 s step 700, remaining wall clock time: 0 s step 800, remaining wall clock time: 0 s step 900, remaining wall clock time: 0 s +Writing final coordinates. + step 1000, remaining wall clock time: 0 s + Core t (s) Wall t (s) (%) + Time: 0.174 0.174 100.0 + (ns/day) (hour/ns) +Performance: 498.125 0.048 +Ignoring obsolete mdp entry 'title' +Ignoring obsolete mdp entry 'ns_type' + +NOTE 1 [file npt.mdp]: + You have set rlist larger than the interaction cut-off, but you also have + verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. + +Generating 1-4 interactions: fudge = 0.5 +Number of degrees of freedom in T-Coupling group System is 831.00 + Last frame -1 time 1.000 + +There was 1 note +Setting the LD random seed to -843057670 + +Generated 28 of the 28 non-bonded parameter combinations + +Generated 28 of the 28 1-4 parameter combinations + +Excluding 3 bonded neighbours molecule type 'system' + +turning H bonds into constraints... +Analysing residue names: +There are: 110 Other residues +Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... + +Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298.15 K + +Calculated rlist for 1x1 atom pair-list as 0.678 nm, buffer size 0.017 nm + +Set rlist, assuming 4x4 atom pair-list, to 0.661 nm, buffer size 0.000 nm + +Note that mdrun will redetermine rlist based on the actual pair-list setup + +Reading Coordinates, Velocities and Box size from old trajectory + +Will read whole trajectory + +Using frame at t = 1 ps + +Starting time for run is 0 ps +Calculating fourier grid dimensions for X Y Z +Using a fourier grid of 10x10x10, spacing 0.152 0.152 0.152 + +Estimate for the relative computational load of the PME mesh part: 0.38 + +This run will generate roughly 0 Mb of data +Reading file npt.tpr, VERSION 2021.3 (single precision) +Changing nstlist from 10 to 50, rlist from 0.66055 to 0.72955 + +Using 1 MPI thread +Using 1 OpenMP thread + + +NOTE: Thread affinity was not set. +starting mdrun 'system' +1000 steps, 2.0 ps. + step 0 step 100, remaining wall clock time: 0 s step 200, remaining wall clock time: 0 s step 300, remaining wall clock time: 0 s step 400, remaining wall clock time: 0 s step 500, remaining wall clock time: 0 s step 600, remaining wall clock time: 0 s step 700, remaining wall clock time: 0 s step 800, remaining wall clock time: 0 s step 900, remaining wall clock time: 0 s +Writing final coordinates. + step 1000, remaining wall clock time: 0 s + Core t (s) Wall t (s) (%) + Time: 0.203 0.203 99.9 + (ns/day) (hour/ns) +Performance: 853.022 0.028 +Ignoring obsolete mdp entry 'title' +Ignoring obsolete mdp entry 'ns_type' + +NOTE 1 [file nptp.mdp]: + You have set rlist larger than the interaction cut-off, but you also have + verlet-buffer-tolerance > 0. Will set rlist using verlet-buffer-tolerance. + +Generating 1-4 interactions: fudge = 0.5 +Number of degrees of freedom in T-Coupling group System is 1065.00 + +There was 1 note +Setting the LD random seed to -1715476549 + +Generated 28 of the 28 non-bonded parameter combinations + +Generated 28 of the 28 1-4 parameter combinations + +Excluding 3 bonded neighbours molecule type 'system' +Analysing residue names: +There are: 110 Other residues +Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... + +Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298.15 K + +Calculated rlist for 1x1 atom pair-list as 0.662 nm, buffer size 0.001 nm + +Set rlist, assuming 4x4 atom pair-list, to 0.661 nm, buffer size 0.000 nm + +Note that mdrun will redetermine rlist based on the actual pair-list setup +Calculating fourier grid dimensions for X Y Z +Using a fourier grid of 12x12x12, spacing 0.134 0.134 0.134 + +Estimate for the relative computational load of the PME mesh part: 0.40 + +This run will generate roughly 0 Mb of data +Reading file nptp.tpr, VERSION 2021.3 (single precision) +Changing nstlist from 10 to 100, rlist from 0.66055 to 0.71255 + +Using 1 MPI thread +Using 1 OpenMP thread + + +NOTE: Thread affinity was not set. +starting mdrun 'system' +1000 steps, 0.5 ps. + step 0 step 100, remaining wall clock time: 0 s step 200, remaining wall clock time: 0 s step 300, remaining wall clock time: 0 s step 400, remaining wall clock time: 0 s step 500, remaining wall clock time: 0 s step 600, remaining wall clock time: 0 s step 700, remaining wall clock time: 0 s step 800, remaining wall clock time: 0 s step 900, remaining wall clock time: 0 s +Writing final coordinates. + step 1000, remaining wall clock time: 0 s + Core t (s) Wall t (s) (%) + Time: 0.175 0.175 100.0 + (ns/day) (hour/ns) +Performance: 246.587 0.097 +Will write pdb: Protein data bank file +Reading file nptp.tpr, VERSION 2021.3 (single precision) +Reading file nptp.tpr, VERSION 2021.3 (single precision) +Group 0 ( System) has 356 elements +There is one group in the index +trr version: GMX_trn_file (single precision) + Reading frame 0 time 0.000 -> frame 0 time 0.000 Reading frame 1 time 0.250 -> frame 1 time 0.250 Reading frame 2 time 0.500 -> frame 2 time 0.500 Last frame 2 time 0.500 + +Note that major changes are planned in future for trjconv, to improve usability and utility. +Select group for output + :-) GROMACS - gmx select, 2021.3 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx select, version 2021.3 +Executable: /usr/local/gromacs/bin/gmx +Data prefix: /usr/local/gromacs +Working dir: /home/adit/MySoftware/CMMDE/examples/larutan/UreaAirAmonia/SistemLarutan +Command line: + gmx select -f nptp.gro -s nptp.tpr -on SLV.ndx -select '(resname SLV)' + +Reading file nptp.tpr, VERSION 2021.3 (single precision) +Reading file nptp.tpr, VERSION 2021.3 (single precision) +Reading frames from gro file 'system', 356 atoms. + Reading frame 0 time 0.000 Last frame 0 time 0.000 +Analyzed 1 frames, last time 0.000 + +GROMACS reminds you: "It's Not Dark Yet, But It's Getting There" (Bob Dylan) + + :-) GROMACS - gmx msd, 2021.3 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx msd, version 2021.3 +Executable: /usr/local/gromacs/bin/gmx +Data prefix: /usr/local/gromacs +Working dir: /home/adit/MySoftware/CMMDE/examples/larutan/UreaAirAmonia/SistemLarutan +Command line: + gmx msd -f nptp.trr -s nptp.tpr -n SLV.ndx -o msd_SLV.xvg + +Reading file nptp.tpr, VERSION 2021.3 (single precision) +Reading file nptp.tpr, VERSION 2021.3 (single precision) + +Select a group to calculate mean squared displacement for: +Group 0 ( (resname_SLV)) has 300 elements +There is one group in the index +trr version: GMX_trn_file (single precision) + Reading frame 0 time 0.000 Reading frame 1 time 0.250 Reading frame 2 time 0.500 Last frame 2 time 0.500 + +Used 1 restart points spaced 10 ps over 0.5 ps + + +GROMACS reminds you: "It's Not Dark Yet, But It's Getting There" (Bob Dylan) + +Fitting from 0 to 0.5 ps + +D[(resname_SLV)] 18.1354 (+/- 0.0000) 1e-5 cm^2/s + :-) GROMACS - gmx select, 2021.3 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx select, version 2021.3 +Executable: /usr/local/gromacs/bin/gmx +Data prefix: /usr/local/gromacs +Working dir: /home/adit/MySoftware/CMMDE/examples/larutan/UreaAirAmonia/SistemLarutan +Command line: + gmx select -f nptp.gro -s nptp.tpr -on URA.ndx -select '(resname URA)' + +Reading file nptp.tpr, VERSION 2021.3 (single precision) +Reading file nptp.tpr, VERSION 2021.3 (single precision) +Reading frames from gro file 'system', 356 atoms. + Reading frame 0 time 0.000 Last frame 0 time 0.000 +Analyzed 1 frames, last time 0.000 + +GROMACS reminds you: "It's Not Dark Yet, But It's Getting There" (Bob Dylan) + + :-) GROMACS - gmx msd, 2021.3 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx msd, version 2021.3 +Executable: /usr/local/gromacs/bin/gmx +Data prefix: /usr/local/gromacs +Working dir: /home/adit/MySoftware/CMMDE/examples/larutan/UreaAirAmonia/SistemLarutan +Command line: + gmx msd -f nptp.trr -s nptp.tpr -n URA.ndx -o msd_URA.xvg + +Reading file nptp.tpr, VERSION 2021.3 (single precision) +Reading file nptp.tpr, VERSION 2021.3 (single precision) + +Select a group to calculate mean squared displacement for: +Group 0 ( (resname_URA)) has 32 elements +There is one group in the index +trr version: GMX_trn_file (single precision) + Reading frame 0 time 0.000 Reading frame 1 time 0.250 Reading frame 2 time 0.500 Last frame 2 time 0.500 + +Used 1 restart points spaced 10 ps over 0.5 ps + + +GROMACS reminds you: "It's Not Dark Yet, But It's Getting There" (Bob Dylan) + +Fitting from 0 to 0.5 ps + +D[(resname_URA)] 19.8046 (+/- 0.0000) 1e-5 cm^2/s + :-) GROMACS - gmx select, 2021.3 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx select, version 2021.3 +Executable: /usr/local/gromacs/bin/gmx +Data prefix: /usr/local/gromacs +Working dir: /home/adit/MySoftware/CMMDE/examples/larutan/UreaAirAmonia/SistemLarutan +Command line: + gmx select -f nptp.gro -s nptp.tpr -on AMK.ndx -select '(resname AMK)' + +Reading file nptp.tpr, VERSION 2021.3 (single precision) +Reading file nptp.tpr, VERSION 2021.3 (single precision) +Reading frames from gro file 'system', 356 atoms. + Reading frame 0 time 0.000 Last frame 0 time 0.000 +Analyzed 1 frames, last time 0.000 + +GROMACS reminds you: "It's Not Dark Yet, But It's Getting There" (Bob Dylan) + + :-) GROMACS - gmx msd, 2021.3 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx msd, version 2021.3 +Executable: /usr/local/gromacs/bin/gmx +Data prefix: /usr/local/gromacs +Working dir: /home/adit/MySoftware/CMMDE/examples/larutan/UreaAirAmonia/SistemLarutan +Command line: + gmx msd -f nptp.trr -s nptp.tpr -n AMK.ndx -o msd_AMK.xvg + +Reading file nptp.tpr, VERSION 2021.3 (single precision) +Reading file nptp.tpr, VERSION 2021.3 (single precision) + +Select a group to calculate mean squared displacement for: +Group 0 ( (resname_AMK)) has 24 elements +There is one group in the index +trr version: GMX_trn_file (single precision) + Reading frame 0 time 0.000 Reading frame 1 time 0.250 Reading frame 2 time 0.500 Last frame 2 time 0.500 + +Used 1 restart points spaced 10 ps over 0.5 ps + + +GROMACS reminds you: "It's Not Dark Yet, But It's Getting There" (Bob Dylan) + +Fitting from 0 to 0.5 ps + +D[(resname_AMK)] 17.1270 (+/- 0.0000) 1e-5 cm^2/s +Suhu: 298.1500 K +0.6605496122701092 +Membuat sistem larutan menggunakan PACKMOL +================================================================================ +tolerance 2.5 +filetype pdb +output system_init.pdb + +structure ../air/air_gaff.pdb + number 100 + inside cube -7.605496122701092 -7.605496122701092 -7.605496122701092 15.210992245402185 + resnumbers 3 + end structure +structure ../urea/URA_gaff.pdb + number 4 + inside cube -7.605496122701092 -7.605496122701092 -7.605496122701092 15.210992245402185 + resnumbers 3 + end structure +structure ../amoniak/AMK_gaff.pdb + number 6 + inside cube -7.605496122701092 -7.605496122701092 -7.605496122701092 15.210992245402185 + resnumbers 3 + end structure + +================================================================================ +Melakukan perhitungan MSD untuk pelarut +Melakukan perhitungan MSD untuk terlarut, masukkan masing-masing terlarut diff --git a/examples/larutan/UreaAirAmonia/urea/ANTECHAMBER_AC.AC b/examples/larutan/UreaAirAmonia/urea/ANTECHAMBER_AC.AC new file mode 100644 index 0000000..619600a --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/ANTECHAMBER_AC.AC @@ -0,0 +1,17 @@ +CHARGE 0.00 ( 0 ) +Formula: H4 C1 N2 O1 +ATOM 1 C URA 1 -3.939 0.794 0.000 0.000000 c2 +ATOM 2 O URA 1 -3.851 2.013 0.000 0.000000 o +ATOM 3 N URA 1 -5.159 0.209 0.000 0.000000 n +ATOM 4 N1 URA 1 -2.815 0.039 0.000 0.000000 n +ATOM 5 H URA 1 -6.015 0.784 0.000 0.000000 hn +ATOM 6 H1 URA 1 -5.253 -0.818 0.000 0.000000 hn +ATOM 7 H2 URA 1 -1.886 0.485 0.000 0.000000 hn +ATOM 8 H3 URA 1 -2.870 -0.990 0.000 0.000000 hn +BOND 1 1 2 0 C O +BOND 2 1 3 0 C N +BOND 3 1 4 0 C N1 +BOND 4 3 5 0 N H +BOND 5 3 6 0 N H1 +BOND 6 4 7 0 N1 H2 +BOND 7 4 8 0 N1 H3 diff --git a/examples/larutan/UreaAirAmonia/urea/ANTECHAMBER_AC.AC0 b/examples/larutan/UreaAirAmonia/urea/ANTECHAMBER_AC.AC0 new file mode 100644 index 0000000..faf279a --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/ANTECHAMBER_AC.AC0 @@ -0,0 +1,17 @@ +CHARGE 0.00 ( 0 ) +Formula: H4 C1 N2 O1 +ATOM 1 C URA 1 -3.939 0.794 0.000 0.000000 C +ATOM 2 O URA 1 -3.851 2.013 0.000 0.000000 O +ATOM 3 N URA 1 -5.159 0.209 0.000 0.000000 N +ATOM 4 N1 URA 1 -2.815 0.039 0.000 0.000000 N +ATOM 5 H URA 1 -6.015 0.784 0.000 0.000000 H +ATOM 6 H1 URA 1 -5.253 -0.818 0.000 0.000000 H +ATOM 7 H2 URA 1 -1.886 0.485 0.000 0.000000 H +ATOM 8 H3 URA 1 -2.870 -0.990 0.000 0.000000 H +BOND 1 1 2 0 C O +BOND 2 1 3 0 C N +BOND 3 1 4 0 C N1 +BOND 4 3 5 0 N H +BOND 5 3 6 0 N H1 +BOND 6 4 7 0 N1 H2 +BOND 7 4 8 0 N1 H3 diff --git a/examples/larutan/UreaAirAmonia/urea/ANTECHAMBER_AM1BCC.AC b/examples/larutan/UreaAirAmonia/urea/ANTECHAMBER_AM1BCC.AC new file mode 100644 index 0000000..9a188f8 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/ANTECHAMBER_AM1BCC.AC @@ -0,0 +1,17 @@ +CHARGE 0.00 ( 0 ) +Formula: H4 C1 N2 O1 +ATOM 1 C URA 1 -3.939 0.794 0.000 0.353000 14 +ATOM 2 O URA 1 -3.851 2.013 0.000 -0.400000 31 +ATOM 3 N URA 1 -5.159 0.209 0.000 -0.402000 22 +ATOM 4 N1 URA 1 -2.815 0.039 0.000 -0.402000 22 +ATOM 5 H URA 1 -6.015 0.784 0.000 0.212500 91 +ATOM 6 H1 URA 1 -5.253 -0.818 0.000 0.212500 91 +ATOM 7 H2 URA 1 -1.886 0.485 0.000 0.212500 91 +ATOM 8 H3 URA 1 -2.870 -0.990 0.000 0.212500 91 +BOND 1 1 2 0 C O +BOND 2 1 3 0 C N +BOND 3 1 4 0 C N1 +BOND 4 3 5 0 N H +BOND 5 3 6 0 N H1 +BOND 6 4 7 0 N1 H2 +BOND 7 4 8 0 N1 H3 diff --git a/examples/larutan/UreaAirAmonia/urea/ANTECHAMBER_AM1BCC_PRE.AC b/examples/larutan/UreaAirAmonia/urea/ANTECHAMBER_AM1BCC_PRE.AC new file mode 100644 index 0000000..f8afc07 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/ANTECHAMBER_AM1BCC_PRE.AC @@ -0,0 +1,17 @@ +CHARGE 0.00 ( 0 ) +Formula: H4 C1 N2 O1 +ATOM 1 C URA 1 -3.939 0.794 0.000 0.353000 c2 +ATOM 2 O URA 1 -3.851 2.013 0.000 -0.400000 o +ATOM 3 N URA 1 -5.159 0.209 0.000 -0.402000 n +ATOM 4 N1 URA 1 -2.815 0.039 0.000 -0.402000 n +ATOM 5 H URA 1 -6.015 0.784 0.000 0.212500 hn +ATOM 6 H1 URA 1 -5.253 -0.818 0.000 0.212500 hn +ATOM 7 H2 URA 1 -1.886 0.485 0.000 0.212500 hn +ATOM 8 H3 URA 1 -2.870 -0.990 0.000 0.212500 hn +BOND 1 1 2 0 C O +BOND 2 1 3 0 C N +BOND 3 1 4 0 C N1 +BOND 4 3 5 0 N H +BOND 5 3 6 0 N H1 +BOND 6 4 7 0 N1 H2 +BOND 7 4 8 0 N1 H3 diff --git a/examples/larutan/UreaAirAmonia/urea/ANTECHAMBER_BOND_TYPE.AC b/examples/larutan/UreaAirAmonia/urea/ANTECHAMBER_BOND_TYPE.AC new file mode 100644 index 0000000..faf279a --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/ANTECHAMBER_BOND_TYPE.AC @@ -0,0 +1,17 @@ +CHARGE 0.00 ( 0 ) +Formula: H4 C1 N2 O1 +ATOM 1 C URA 1 -3.939 0.794 0.000 0.000000 C +ATOM 2 O URA 1 -3.851 2.013 0.000 0.000000 O +ATOM 3 N URA 1 -5.159 0.209 0.000 0.000000 N +ATOM 4 N1 URA 1 -2.815 0.039 0.000 0.000000 N +ATOM 5 H URA 1 -6.015 0.784 0.000 0.000000 H +ATOM 6 H1 URA 1 -5.253 -0.818 0.000 0.000000 H +ATOM 7 H2 URA 1 -1.886 0.485 0.000 0.000000 H +ATOM 8 H3 URA 1 -2.870 -0.990 0.000 0.000000 H +BOND 1 1 2 0 C O +BOND 2 1 3 0 C N +BOND 3 1 4 0 C N1 +BOND 4 3 5 0 N H +BOND 5 3 6 0 N H1 +BOND 6 4 7 0 N1 H2 +BOND 7 4 8 0 N1 H3 diff --git a/examples/larutan/UreaAirAmonia/urea/ANTECHAMBER_BOND_TYPE.AC0 b/examples/larutan/UreaAirAmonia/urea/ANTECHAMBER_BOND_TYPE.AC0 new file mode 100644 index 0000000..faf279a --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/ANTECHAMBER_BOND_TYPE.AC0 @@ -0,0 +1,17 @@ +CHARGE 0.00 ( 0 ) +Formula: H4 C1 N2 O1 +ATOM 1 C URA 1 -3.939 0.794 0.000 0.000000 C +ATOM 2 O URA 1 -3.851 2.013 0.000 0.000000 O +ATOM 3 N URA 1 -5.159 0.209 0.000 0.000000 N +ATOM 4 N1 URA 1 -2.815 0.039 0.000 0.000000 N +ATOM 5 H URA 1 -6.015 0.784 0.000 0.000000 H +ATOM 6 H1 URA 1 -5.253 -0.818 0.000 0.000000 H +ATOM 7 H2 URA 1 -1.886 0.485 0.000 0.000000 H +ATOM 8 H3 URA 1 -2.870 -0.990 0.000 0.000000 H +BOND 1 1 2 0 C O +BOND 2 1 3 0 C N +BOND 3 1 4 0 C N1 +BOND 4 3 5 0 N H +BOND 5 3 6 0 N H1 +BOND 6 4 7 0 N1 H2 +BOND 7 4 8 0 N1 H3 diff --git a/examples/larutan/UreaAirAmonia/urea/ANTECHAMBER_GAS.AC b/examples/larutan/UreaAirAmonia/urea/ANTECHAMBER_GAS.AC new file mode 100644 index 0000000..619600a --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/ANTECHAMBER_GAS.AC @@ -0,0 +1,17 @@ +CHARGE 0.00 ( 0 ) +Formula: H4 C1 N2 O1 +ATOM 1 C URA 1 -3.939 0.794 0.000 0.000000 c2 +ATOM 2 O URA 1 -3.851 2.013 0.000 0.000000 o +ATOM 3 N URA 1 -5.159 0.209 0.000 0.000000 n +ATOM 4 N1 URA 1 -2.815 0.039 0.000 0.000000 n +ATOM 5 H URA 1 -6.015 0.784 0.000 0.000000 hn +ATOM 6 H1 URA 1 -5.253 -0.818 0.000 0.000000 hn +ATOM 7 H2 URA 1 -1.886 0.485 0.000 0.000000 hn +ATOM 8 H3 URA 1 -2.870 -0.990 0.000 0.000000 hn +BOND 1 1 2 0 C O +BOND 2 1 3 0 C N +BOND 3 1 4 0 C N1 +BOND 4 3 5 0 N H +BOND 5 3 6 0 N H1 +BOND 6 4 7 0 N1 H2 +BOND 7 4 8 0 N1 H3 diff --git a/examples/larutan/UreaAirAmonia/urea/ANTECHAMBER_GAS_AT.AC b/examples/larutan/UreaAirAmonia/urea/ANTECHAMBER_GAS_AT.AC new file mode 100644 index 0000000..955c35e --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/ANTECHAMBER_GAS_AT.AC @@ -0,0 +1,17 @@ +CHARGE 0.00 ( 0 ) +Formula: H4 C1 N2 O1 +ATOM 1 C URA 1 -3.939 0.794 0.000 0.000000 c2 +ATOM 2 O URA 1 -3.851 2.013 0.000 0.000000 o2 +ATOM 3 N URA 1 -5.159 0.209 0.000 0.000000 na +ATOM 4 N1 URA 1 -2.815 0.039 0.000 0.000000 na +ATOM 5 H URA 1 -6.015 0.784 0.000 0.000000 h +ATOM 6 H1 URA 1 -5.253 -0.818 0.000 0.000000 h +ATOM 7 H2 URA 1 -1.886 0.485 0.000 0.000000 h +ATOM 8 H3 URA 1 -2.870 -0.990 0.000 0.000000 h +BOND 1 1 2 0 C O +BOND 2 1 3 0 C N +BOND 3 1 4 0 C N1 +BOND 4 3 5 0 N H +BOND 5 3 6 0 N H1 +BOND 6 4 7 0 N1 H2 +BOND 7 4 8 0 N1 H3 diff --git a/examples/larutan/UreaAirAmonia/urea/ATOMTYPE.INF b/examples/larutan/UreaAirAmonia/urea/ATOMTYPE.INF new file mode 100644 index 0000000..7b685f1 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/ATOMTYPE.INF @@ -0,0 +1,49 @@ +==================================================================================== +-------------------------------ring property (I)------------------------------------ + +==================================================================================== +-------------------------------ring property (II)------------------------------------ + +==================================================================================== +-------------------------------ring property (III)----------------------------------- +atom[ 1] (C ) is not in any ring (nr[1]=1) +atom[ 2] (O ) is not in any ring (nr[2]=1) +atom[ 3] (N ) is not in any ring (nr[3]=1) +atom[ 4] (N1 ) is not in any ring (nr[4]=1) +atom[ 5] (H ) is not in any ring (nr[5]=1) +atom[ 6] (H1 ) is not in any ring (nr[6]=1) +atom[ 7] (H2 ) is not in any ring (nr[7]=1) +atom[ 8] (H3 ) is not in any ring (nr[8]=1) + +==================================================================================== +-------------------------------aromatic property------------------------------------ + +==================================================================================== +-------------------------------electronic property---------------------------------- +atom [ 1] (C ) is not an electron-withdrew atom +atom [ 2] (O ) is an electron-withdrew atom +atom [ 3] (N ) is an electron-withdrew atom +atom [ 4] (N1 ) is an electron-withdrew atom +atom [ 5] (H ) is not an electron-withdrew atom +atom [ 6] (H1 ) is not an electron-withdrew atom +atom [ 7] (H2 ) is not an electron-withdrew atom +atom [ 8] (H3 ) is not an electron-withdrew atom + +==================================================================================== +--------------------------------connectivity property------------------------------- +atom[ 1] (C ) 2 O +atom[ 1] (C ) 3 N +atom[ 1] (C ) 4 N1 +atom[ 2] (O ) 1 C +atom[ 3] (N ) 1 C +atom[ 3] (N ) 5 H +atom[ 3] (N ) 6 H1 +atom[ 4] (N1 ) 1 C +atom[ 4] (N1 ) 7 H2 +atom[ 4] (N1 ) 8 H3 +atom[ 5] (H ) 3 N +atom[ 6] (H1 ) 3 N +atom[ 7] (H2 ) 4 N1 +atom[ 8] (H3 ) 4 N1 +----------------------------------------END----------------------------------------- + diff --git a/examples/larutan/UreaAirAmonia/urea/C-C.skf b/examples/larutan/UreaAirAmonia/urea/C-C.skf new file mode 100644 index 0000000..35cb954 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/C-C.skf @@ -0,0 +1,990 @@ +2.000000000000E-02, 650, 2 +0.0 -0.19435511 -0.50489172, -0.04547908, 0.3647 0.3647 0.3647, 0.0 2.0 2.0 +12.01, 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.422394259856E+00 -1.423510562374E+00 0.000000000000E+00 3.992770587700E-02 -2.352749456197E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 9.995943858257E-01 9.998647824716E-01 0.000000000000E+00 5.350601070087E-03 9.997336716476E-01 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.417368191083E+00 -1.421809671852E+00 0.000000000000E+00 7.879410260887E-02 -2.319556936025E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 9.983786931145E-01 9.994593600483E-01 0.000000000000E+00 1.072187255262E-02 9.989405521593E-01 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.409083219212E+00 -1.418994534342E+00 0.000000000000E+00 1.157851393408E-01 -2.270595738685E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 9.963563511681E-01 9.987844202941E-01 0.000000000000E+00 1.613386749276E-02 9.976365637770E-01 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.397659686257E+00 -1.415091575279E+00 0.000000000000E+00 1.503092076098E-01 -2.209999763480E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 9.935330125183E-01 9.978410999356E-01 0.000000000000E+00 2.160553053552E-02 9.958450389522E-01 +0.000000000000E+00 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fcc44fc19aca3a164786ee66608b4985 + trunk/skful/3ob + + + C + Zn + 0f063b0b67cd8215d50021ea7ec3105a + trunk/skful/3ob + + + Zn + C + 32c0c5854cbc4049b5925c063d13dc6b + trunk/skful/3ob + + + C + Na + 2241d3e26b9cac418c21f6563b223657 + trunk/skful/3ob + + + Na + C + 55f74558f0acb2c11620ae328af04dde + trunk/skful/3ob + + + C + Ca + a863ca7c019577d736a1b1a12fda2351 + trunk/skful/3ob + + + Ca + C + e99510e8066a062a98910415735e2f41 + trunk/skful/3ob + + + C + K + 4845b2d49426b1b5a7317430f29aca37 + trunk/skful/3ob + + + K + C + 837689ee202bb09455836aae6272fc4c + trunk/skful/3ob + + + C + F + 06c6bc4dec83c80fd65681ecebe3708e + trunk/skful/3ob + + + F + C + 4b981038393b893a5c06c02751f27655 + trunk/skful/3ob + + + C + Cl + 953bcda0f6c89498441dc7c95a25c9d9 + trunk/skful/3ob + + + Cl + C + 415ea4ff9de208ca427d5e51bd96bd5e + trunk/skful/3ob + + + C + Br + c4f6531ae6635fff8f95da938d6ad98e + trunk/skful/3ob + + + Br + C + 84c299ac61bc6ba706dc55c6eac2b291 + trunk/skful/3ob + + + C + I + 3d2509e961308e28e76acdd18b5e937f + trunk/skful/3ob + + + I + C + 4f8aa994f26c20b094da6a510863bae7 + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 2s 2p + no + 0.50 1.14 2.62 6.00 + 3 + 2.0 + 6.5 + 3.3 3.3 + -0.1492 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAirAmonia/urea/C-H.skf b/examples/larutan/UreaAirAmonia/urea/C-H.skf new file mode 100644 index 0000000..d4f6ab5 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/C-H.skf @@ -0,0 +1,765 @@ +2.000000000000E-02, 600 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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6.817100017671643e-02 +3.40000 3.45000 -1.751502634026960e-05 7.128835880998859e-04 -1.022067835107470e-02 5.062282933356158e-02 +3.45000 3.50000 -1.094689146266826e-06 7.048697299412670e-05 -2.627253951040420e-03 7.604163357786750e-02 -1.268792420664788e+00 8.202316179465711e+00 + + + C-H.skf + Maximilian Kubillus (kubillus@kit.edu) + 2015, Jan. 20 + C + H + 017bfdd5f93a046298843df45fe906f4 + $Id: C-H.skf 4884 2015-07-21 11:47:07Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/C-H.skf $ + + + C + 639a35ba3f59d2c4113d553f34a18b56 + trunk/skful/3ob + + + H + c5aab1a95fc9619ea78071d63571ed22 + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 2s 2p + no + 0.50 1.14 2.62 6.00 + 3 + 2.0 + 6.5 + 3.3 3.3 + -0.1492 + + + 1s + 0.5 1.0 2.0 + 3 + 2.0 + 2.5 + 3.0 + -0.1857 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAirAmonia/urea/C-N.skf b/examples/larutan/UreaAirAmonia/urea/C-N.skf new file mode 100644 index 0000000..0f83d3f --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/C-N.skf @@ -0,0 +1,829 @@ +2.000000000000E-02, 650 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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-1.310463439015132e-02 +4.00000 4.05000 2.329474441484994e-05 -4.659192933563701e-04 3.457258490051949e-03 -1.017058597720055e-02 +4.05000 4.10000 7.370602725011270e-06 -1.964728391801800e-04 1.931670593471873e-03 -7.361725790029985e-03 +4.10000 4.15000 1.455921525928217e-06 -5.851872325821786e-05 8.274117249673792e-04 -4.060156640521015e-03 +4.15000 4.20000 9.099509537064060e-08 -6.228725565387240e-06 2.183882288892183e-04 -5.433960006074987e-03 8.181566737181670e-02 -5.044233908441773e-01 + + + C-N.skf + Maximilian Kubillus (kubillus@kit.edu) + 2015, Jan. 20 + C + N + e80b6a92e255d7ed4483371ffdbb390c + $Id: C-N.skf 4884 2015-07-21 11:47:07Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/C-N.skf $ + + + C + 639a35ba3f59d2c4113d553f34a18b56 + trunk/skful/3ob + + + N + aed78fbbeae41767268bf4fda9e89503 + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 2s 2p + no + 0.50 1.14 2.62 6.00 + 3 + 2.0 + 6.5 + 3.3 3.3 + -0.1492 + + + 2s 2p + 0.50 1.21 2.90 7.00 + 3 + 2.0 + 10.0 + 2.8 2.8 + -0.1535 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAirAmonia/urea/C-O.skf b/examples/larutan/UreaAirAmonia/urea/C-O.skf new file mode 100644 index 0000000..3618fc6 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/C-O.skf @@ -0,0 +1,737 @@ +2.000000000000E-02, 550 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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-1.412977697155678e-03 +4.35000 4.40000 5.018173432803572e-06 -8.029029701646152e-05 4.785495737969457e-04 -1.156709427175194e-03 +4.40000 4.45000 2.055443838075931e-06 -4.111066034058047e-05 3.050431597206642e-04 -8.973075476583084e-04 +4.45000 4.50000 6.503552768912825e-07 -1.733615097595142e-05 1.704470275719184e-04 -6.496004571524316e-04 +4.50000 4.55000 1.284652398794543e-07 -5.163451647402845e-06 7.300695899905404e-05 -3.582478201138993e-04 +4.55000 4.60000 8.029077492709841e-09 -5.496143983516933e-07 1.926978598196932e-05 -4.794388022908844e-04 7.218207666358500e-03 -4.450166450697138e-02 + + + C-O.skf + Maximilian Kubillus (kubillus@kit.edu) + 2015, Jan. 20 + C + O + 9232ad9a082c55b1c6797f6db4ec899e + $Id: C-O.skf 4884 2015-07-21 11:47:07Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/C-O.skf $ + + + C + 639a35ba3f59d2c4113d553f34a18b56 + trunk/skful/3ob + + + O + a4ccee463dcef9092caa072542d6558e + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 2s 2p + no + 0.50 1.14 2.62 6.00 + 3 + 2.0 + 6.5 + 3.3 3.3 + -0.1492 + + + 2s 2p + 0.50 1.26 3.17 8.00 + 3 + 2.0 + 6.0 + 2.5 2.5 + -0.1575 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAirAmonia/urea/H-C.skf b/examples/larutan/UreaAirAmonia/urea/H-C.skf new file mode 100644 index 0000000..fdbae3c --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/H-C.skf @@ -0,0 +1,765 @@ +2.000000000000E-02, 600 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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6.817100017671643e-02 +3.40000 3.45000 -1.751502634026960e-05 7.128835880998859e-04 -1.022067835107470e-02 5.062282933356158e-02 +3.45000 3.50000 -1.094689146266826e-06 7.048697299412670e-05 -2.627253951040420e-03 7.604163357786750e-02 -1.268792420664788e+00 8.202316179465711e+00 + + + H-C.skf + Maximilian Kubillus (kubillus@kit.edu) + 2015, Jan. 20 + H + C + 2260d05de1ae3c3596c3bff20f8a27ef + $Id: H-C.skf 4884 2015-07-21 11:47:07Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/H-C.skf $ + + + H + c5aab1a95fc9619ea78071d63571ed22 + trunk/skful/3ob + + + C + 639a35ba3f59d2c4113d553f34a18b56 + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 1s + no + 0.5 1.0 2.0 + 3 + 2.0 + 2.5 + 3.0 + -0.1857 + + + 2s 2p + 0.50 1.14 2.62 6.00 + 3 + 2.0 + 6.5 + 3.3 3.3 + -0.1492 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAirAmonia/urea/H-H.skf b/examples/larutan/UreaAirAmonia/urea/H-H.skf new file mode 100644 index 0000000..b52fec9 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/H-H.skf @@ -0,0 +1,846 @@ +2.000000000000E-02, 550, 2 +0.0 0.0 -0.23860040, -0.04106143, 0.4195 0.4195 0.4195, 0.0 0.0 1.0 +1.008, 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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2.00000 3.797706718307116e-07 -2.611814411125418e-05 9.114496123936323e-04 -2.238508462306482e-02 3.336279241457987e-01 -2.046484624896709e+00 + + + H-H.skf + Maximilian Kubillus (kubillus@kit.edu) + 2015, Jan. 20 + H + c5aab1a95fc9619ea78071d63571ed22 + $Id: H-H.skf 4884 2015-07-21 11:47:07Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/H-H.skf $ + + + H + C + 2260d05de1ae3c3596c3bff20f8a27ef + trunk/skful/3ob + + + C + H + 017bfdd5f93a046298843df45fe906f4 + trunk/skful/3ob + + + H + N + 33252cbeb2343ea9d4cd6145820cc620 + trunk/skful/3ob + + + N + H + a9e0e17d96d1823527ca91340093e297 + trunk/skful/3ob + + + H + O + 06d5e2b4d70f25363c97f60ad9c4b2b8 + trunk/skful/3ob + + + O + H + e513d89b71e217d4669e8ae2676724d7 + trunk/skful/3ob + + + H + P + 987d0355ca7a0fda6d1b5224b8f91027 + trunk/skful/3ob + + + P + H + e983c68822a5ef24d76f2658a176ef1c + trunk/skful/3ob + + + H + S + ecf0c78984a409afaeb5282d9f607536 + trunk/skful/3ob + + + S + H + 79597bbc0055e41a35f4ade06b25bf5a + trunk/skful/3ob + + + H + Mg + e8886dfdc2f5774b1d143611290f8693 + trunk/skful/3ob + + + Mg + H + 5d44f44734c219178747ceb09a81b8c8 + trunk/skful/3ob + + + H + Zn + 2c29f99fccb7ee1142b96f760968eb5a + trunk/skful/3ob + + + Zn + H + 3e51deb7bff44294d6ee47c8431ef3c0 + trunk/skful/3ob + + + H + Na + c0413d976e2c382675ede472ded43d8d + trunk/skful/3ob + + + Na + H + 6b695f4a74967bc2b4ee56555aaf5d99 + trunk/skful/3ob + + + H + Ca + 4e8718bebd0578d720978a94929e0a70 + trunk/skful/3ob + + + Ca + H + f369bd368f31f5214bcd0d5cdba6c9c4 + trunk/skful/3ob + + + H + K + 8fec315d1f4b7f2e8e53d8666bc1b431 + trunk/skful/3ob + + + K + H + 1c7d72222a5327ddcb691f09de5e2568 + trunk/skful/3ob + + + H + F + 49054cc9f5fa8264c5096d1cc063672e + trunk/skful/3ob + + + F + H + e3bbf6a15ca5ef530453658f8210604e + trunk/skful/3ob + + + H + Cl + 657c5b42e8b53ae052440db9c2b097da + trunk/skful/3ob + + + Cl + H + c6564a9da6bc5c5f45f7197ed83135c8 + trunk/skful/3ob + + + H + Br + 1808d4799eb376b9f8690cba490b0561 + trunk/skful/3ob + + + Br + H + 79816f41928c48023fcc9561b4701d39 + trunk/skful/3ob + + + H + I + 2990fd7be18837a5a503ab804661eea4 + trunk/skful/3ob + + + I + H + 079def1d6651fdfb1a66ed213c8e20b8 + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 1s + no + 0.5 1.0 2.0 + 3 + 2.0 + 2.5 + 3.0 + -0.1857 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAirAmonia/urea/H-N.skf b/examples/larutan/UreaAirAmonia/urea/H-N.skf new file mode 100644 index 0000000..6a4e7cc --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/H-N.skf @@ -0,0 +1,787 @@ +2.000000000000E-02, 600 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 1s + no + 0.5 1.0 2.0 + 3 + 2.0 + 2.5 + 3.0 + -0.1857 + + + 2s 2p + 0.50 1.21 2.90 7.00 + 3 + 2.0 + 10.0 + 2.8 2.8 + -0.1535 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAirAmonia/urea/H-O.skf b/examples/larutan/UreaAirAmonia/urea/H-O.skf new file mode 100644 index 0000000..8fa9d60 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/H-O.skf @@ -0,0 +1,725 @@ +2.000000000000E-02, 550 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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3.221411329898933e-10 -2.190225836195113e-08 7.731387191755245e-07 -1.959419372104012e-05 2.991606470214968e-04 -1.857135493073565e-03 + + + H-O.skf + Maximilian Kubillus (kubillus@kit.edu) + 2015, Jan. 20 + H + O + 06d5e2b4d70f25363c97f60ad9c4b2b8 + $Id: H-O.skf 4884 2015-07-21 11:47:07Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/H-O.skf $ + + + H + c5aab1a95fc9619ea78071d63571ed22 + trunk/skful/3ob + + + O + a4ccee463dcef9092caa072542d6558e + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 1s + no + 0.5 1.0 2.0 + 3 + 2.0 + 2.5 + 3.0 + -0.1857 + + + 2s 2p + 0.50 1.26 3.17 8.00 + 3 + 2.0 + 6.0 + 2.5 2.5 + -0.1575 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAirAmonia/urea/N-C.skf b/examples/larutan/UreaAirAmonia/urea/N-C.skf new file mode 100644 index 0000000..baf03cf --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/N-C.skf @@ -0,0 +1,829 @@ +2.000000000000E-02, 650 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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-1.310463439015132e-02 +4.00000 4.05000 2.329474441484994e-05 -4.659192933563701e-04 3.457258490051949e-03 -1.017058597720055e-02 +4.05000 4.10000 7.370602725011270e-06 -1.964728391801800e-04 1.931670593471873e-03 -7.361725790029985e-03 +4.10000 4.15000 1.455921525928217e-06 -5.851872325821786e-05 8.274117249673792e-04 -4.060156640521015e-03 +4.15000 4.20000 9.099509537064060e-08 -6.228725565387240e-06 2.183882288892183e-04 -5.433960006074987e-03 8.181566737181670e-02 -5.044233908441773e-01 + + + N-C.skf + Maximilian Kubillus (kubillus@kit.edu) + 2015, Jan. 20 + N + C + e63d0627e6a492b92e14bf46a6b2d0b5 + $Id: N-C.skf 4884 2015-07-21 11:47:07Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/N-C.skf $ + + + N + aed78fbbeae41767268bf4fda9e89503 + trunk/skful/3ob + + + C + 639a35ba3f59d2c4113d553f34a18b56 + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 2s 2p + no + 0.50 1.21 2.90 7.00 + 3 + 2.0 + 10.0 + 2.8 2.8 + -0.1535 + + + 2s 2p + 0.50 1.14 2.62 6.00 + 3 + 2.0 + 6.5 + 3.3 3.3 + -0.1492 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAirAmonia/urea/N-H.skf b/examples/larutan/UreaAirAmonia/urea/N-H.skf new file mode 100644 index 0000000..4d9db8e --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/N-H.skf @@ -0,0 +1,787 @@ +2.000000000000E-02, 600 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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-7.178209489257820e-05 3.572462289901450e-04 -7.310408703238036e-04 +4.15000 4.20000 2.596282862281002e-06 -4.154027852099187e-05 2.475900984415729e-04 -5.984537755577597e-04 +4.20000 4.25000 1.063437460390625e-06 -2.126967199351782e-05 1.578220321079093e-04 -4.642454562591653e-04 +4.25000 4.30000 3.364782589521131e-07 -8.969309704670663e-06 8.818521366903476e-05 -3.360877329296214e-04 +4.30000 4.35000 6.646484127496464e-08 -2.671446334739361e-06 3.777205372959172e-05 -1.853488502562380e-04 +4.35000 4.40000 4.154052579946176e-09 -2.843573387019775e-07 9.969726191156117e-06 -2.480501649803118e-04 3.734527944331472e-03 -2.302409648726501e-02 + + + N-H.skf + Maximilian Kubillus (kubillus@kit.edu) + 2015, Jan. 20 + N + H + a9e0e17d96d1823527ca91340093e297 + $Id: N-H.skf 4884 2015-07-21 11:47:07Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/N-H.skf $ + + + N + aed78fbbeae41767268bf4fda9e89503 + trunk/skful/3ob + + + H + c5aab1a95fc9619ea78071d63571ed22 + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 2s 2p + no + 0.50 1.21 2.90 7.00 + 3 + 2.0 + 10.0 + 2.8 2.8 + -0.1535 + + + 1s + 0.5 1.0 2.0 + 3 + 2.0 + 2.5 + 3.0 + -0.1857 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAirAmonia/urea/N-N.skf b/examples/larutan/UreaAirAmonia/urea/N-N.skf new file mode 100644 index 0000000..481fae6 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/N-N.skf @@ -0,0 +1,840 @@ +2.000000000000E-02, 500, 2 +0.0 -0.26072798 -0.66, -0.11476560, 0.4309 0.4309 0.4309, 0.0 3.0 2.0 +14.007, 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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e63d0627e6a492b92e14bf46a6b2d0b5 + trunk/skful/3ob + + + C + N + e80b6a92e255d7ed4483371ffdbb390c + trunk/skful/3ob + + + N + H + a9e0e17d96d1823527ca91340093e297 + trunk/skful/3ob + + + H + N + 33252cbeb2343ea9d4cd6145820cc620 + trunk/skful/3ob + + + N + O + 4393701db615ce60d3e2c271004df6b7 + trunk/skful/3ob + + + O + N + fbc2d3208d1554b8ffec82d905e21e22 + trunk/skful/3ob + + + N + P + f2a1831bd3735bf6a48ea0d282fcb812 + trunk/skful/3ob + + + P + N + ebecfa18fb89b740307b8fd4e4328be3 + trunk/skful/3ob + + + N + S + e70ad5160d07c1f0220ecb2ea65d3bc2 + trunk/skful/3ob + + + S + N + 8379969022ec0de41b6dfd7b3da4c70d + trunk/skful/3ob + + + N + Mg + 8f39bce06fcd491198f2de4305edbbb6 + trunk/skful/3ob + + + Mg + N + 969ebbe9acfb84c030e9873a5c00d1cd + trunk/skful/3ob + + + N + Zn + 8e37a698c558c8567353d214705f4098 + trunk/skful/3ob + + + Zn + N + 5363e7bc59ff9da4bc4b3bd09659e985 + trunk/skful/3ob + + + N + Na + 4c1039659b8f1f04cd21846635423da0 + trunk/skful/3ob + + + Na + N + dda72d0f5fbb7b03d72da73622a32334 + trunk/skful/3ob + + + N + Ca + b8266ede38ee9f21e7bb0483050b26a0 + trunk/skful/3ob + + + Ca + N + 6f8867f81bb8be47da3a68ad928f7743 + trunk/skful/3ob + + + N + K + 5f29f226df096e3403346c31e6d936bb + trunk/skful/3ob + + + K + N + db343ceb01cd0b63cc41b48773a4bdf2 + trunk/skful/3ob + + + N + F + 413284194d00e5fdb1c3056826187891 + trunk/skful/3ob + + + F + N + e6a8b2179a7600ffb7dd5c14434c1381 + trunk/skful/3ob + + + N + Cl + bb90cf3681777d947d8123f21e4bcc43 + trunk/skful/3ob + + + Cl + N + 43d435342af46ad40bfcf02ed04d1174 + trunk/skful/3ob + + + N + Br + 8ca2a1cb72d9cb2d5a54f0f3ee8eabac + trunk/skful/3ob + + + Br + N + bf0e0047aa3915e0e94eea85a4f986c2 + trunk/skful/3ob + + + N + I + 167cd7c8a66609a667f458bf8e04ca58 + trunk/skful/3ob + + + I + N + 97d1ae448f1803fff40985715c074665 + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 2s 2p + no + 0.50 1.21 2.90 7.00 + 3 + 2.0 + 10.0 + 2.8 2.8 + -0.1535 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAirAmonia/urea/N-O.skf b/examples/larutan/UreaAirAmonia/urea/N-O.skf new file mode 100644 index 0000000..9a55174 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/N-O.skf @@ -0,0 +1,725 @@ +2.000000000000E-02, 550 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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-5.831257575642037e-03 5.728058174414413e-02 -2.179777277089775e-01 +3.80000 3.85000 4.322674224870894e-05 -1.738032359044963e-03 2.458392258779763e-02 -1.206660750032778e-01 +3.85000 3.90000 2.701671390545075e-06 -1.846356627897801e-04 6.484011337305862e-03 -1.620488007864859e-01 2.448142523529304e+00 -1.511906325781808e+01 + + + N-O.skf + Maximilian Kubillus (kubillus@kit.edu) + 2015, Jan. 20 + N + O + 4393701db615ce60d3e2c271004df6b7 + $Id: N-O.skf 4884 2015-07-21 11:47:07Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/N-O.skf $ + + + N + aed78fbbeae41767268bf4fda9e89503 + trunk/skful/3ob + + + O + a4ccee463dcef9092caa072542d6558e + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 2s 2p + no + 0.50 1.21 2.90 7.00 + 3 + 2.0 + 10.0 + 2.8 2.8 + -0.1535 + + + 2s 2p + 0.50 1.26 3.17 8.00 + 3 + 2.0 + 6.0 + 2.5 2.5 + -0.1575 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAirAmonia/urea/O-C.skf b/examples/larutan/UreaAirAmonia/urea/O-C.skf new file mode 100644 index 0000000..7221627 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/O-C.skf @@ -0,0 +1,737 @@ +2.000000000000E-02, 550 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 2s 2p + no + 0.50 1.26 3.17 8.00 + 3 + 2.0 + 6.0 + 2.5 2.5 + -0.1575 + + + 2s 2p + 0.50 1.14 2.62 6.00 + 3 + 2.0 + 6.5 + 3.3 3.3 + -0.1492 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAirAmonia/urea/O-H.skf b/examples/larutan/UreaAirAmonia/urea/O-H.skf new file mode 100644 index 0000000..8535606 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/O-H.skf @@ -0,0 +1,725 @@ +2.000000000000E-02, 550 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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3.221411329898933e-10 -2.190225836195113e-08 7.731387191755245e-07 -1.959419372104012e-05 2.991606470214968e-04 -1.857135493073565e-03 + + + O-H.skf + Maximilian Kubillus (kubillus@kit.edu) + 2015, Jan. 20 + O + H + e513d89b71e217d4669e8ae2676724d7 + $Id: O-H.skf 4884 2015-07-21 11:47:07Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/O-H.skf $ + + + O + a4ccee463dcef9092caa072542d6558e + trunk/skful/3ob + + + H + c5aab1a95fc9619ea78071d63571ed22 + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 2s 2p + no + 0.50 1.26 3.17 8.00 + 3 + 2.0 + 6.0 + 2.5 2.5 + -0.1575 + + + 1s + 0.5 1.0 2.0 + 3 + 2.0 + 2.5 + 3.0 + -0.1857 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAirAmonia/urea/O-N.skf b/examples/larutan/UreaAirAmonia/urea/O-N.skf new file mode 100644 index 0000000..c54ec2a --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/O-N.skf @@ -0,0 +1,725 @@ +2.000000000000E-02, 550 +0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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-5.831257575642037e-03 5.728058174414413e-02 -2.179777277089775e-01 +3.80000 3.85000 4.322674224870894e-05 -1.738032359044963e-03 2.458392258779763e-02 -1.206660750032778e-01 +3.85000 3.90000 2.701671390545075e-06 -1.846356627897801e-04 6.484011337305862e-03 -1.620488007864859e-01 2.448142523529304e+00 -1.511906325781808e+01 + + + O-N.skf + Maximilian Kubillus (kubillus@kit.edu) + 2015, Jan. 20 + O + N + fbc2d3208d1554b8ffec82d905e21e22 + $Id: O-N.skf 4884 2015-07-21 11:47:07Z aradi $ + $URL: svn+ssh://svn/slako/tags/skful/3ob-3-1/O-N.skf $ + + + O + a4ccee463dcef9092caa072542d6558e + trunk/skful/3ob + + + N + aed78fbbeae41767268bf4fda9e89503 + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 2s 2p + no + 0.50 1.26 3.17 8.00 + 3 + 2.0 + 6.0 + 2.5 2.5 + -0.1575 + + + 2s 2p + 0.50 1.21 2.90 7.00 + 3 + 2.0 + 10.0 + 2.8 2.8 + -0.1535 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAirAmonia/urea/O-O.skf b/examples/larutan/UreaAirAmonia/urea/O-O.skf new file mode 100644 index 0000000..ad73a05 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/O-O.skf @@ -0,0 +1,784 @@ +2.000000000000E-02, 450, 2 +0.0 -0.33213167 -0.87883246, -0.05577610, 0.4954 0.4954 0.4954, 0.0 4.0 2.0 +16.01, 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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O + 9232ad9a082c55b1c6797f6db4ec899e + trunk/skful/3ob + + + O + H + e513d89b71e217d4669e8ae2676724d7 + trunk/skful/3ob + + + H + O + 06d5e2b4d70f25363c97f60ad9c4b2b8 + trunk/skful/3ob + + + O + N + fbc2d3208d1554b8ffec82d905e21e22 + trunk/skful/3ob + + + N + O + 4393701db615ce60d3e2c271004df6b7 + trunk/skful/3ob + + + O + P + 0256ed610f3849a28abd6696016a6c2b + trunk/skful/3ob + + + P + O + 4bfac94d6844f08f5da4a927541cda0d + trunk/skful/3ob + + + O + S + 6587501f0723a58acd9a98e6f1805420 + trunk/skful/3ob + + + S + O + 2b3f394b0afd1850d5e55b1187844347 + trunk/skful/3ob + + + O + Mg + 386c03adad1c8450b1a23495544eeb7f + trunk/skful/3ob + + + Mg + O + 1e3d37275a662ed087be7e33a04168a9 + trunk/skful/3ob + + + O + Zn + 4b1c634977a945f74f85adb6139f554f + trunk/skful/3ob + + + Zn + O + ffe028f4b9ba6f8eb252818dcb629bac + trunk/skful/3ob + + + O + Na + 094df3cca85949e380c565161300fe2f + trunk/skful/3ob + + + Na + O + 72c24059fd412fcf4e22ab68905b942e + trunk/skful/3ob + + + O + Ca + 89fddf8a7b04a23b0d1c0f0ab7ad10ec + trunk/skful/3ob + + + Ca + O + 8e5d5e5f7175c021000abe50e204e24e + trunk/skful/3ob + + + O + K + c1192cda1a9ba998c3b3b4a3f4ab4c63 + trunk/skful/3ob + + + K + O + 7962783e8497b5cb70d70d707c06bc0d + trunk/skful/3ob + + + O + F + 20d2e001e7174f3bddd8c170fa473289 + trunk/skful/3ob + + + F + O + cd04e114857cee1ce76b2db5f4841ad6 + trunk/skful/3ob + + + O + Cl + 9c9bc2811823212c69fe9efe7564bb3f + trunk/skful/3ob + + + Cl + O + bfa20d8b642422f295f40cd21d420424 + trunk/skful/3ob + + + O + Br + 1cfb90fae0ba68becf2501b81da460ff + trunk/skful/3ob + + + Br + O + 212008245d672556e17d05bb2e231e3e + trunk/skful/3ob + + + O + I + d0555655fdd940deee3d5f4a926f584a + trunk/skful/3ob + + + I + O + d66152de39fc3e6f77e3ee52e79b6e27 + trunk/skful/3ob + + + + + sktwocnt + Exchange: PBE, Correlation: PBE + dense + + 2s 2p + no + 0.50 1.26 3.17 8.00 + 3 + 2.0 + 6.0 + 2.5 2.5 + -0.1575 + + + + spline + yes + + Energy: CCSD(T)/CBS, Gaussian G3 and G4 Theory; + Geometries: B3LYP/TZ; + Vibrational Frequencies: BP86/TZ. + + + Various small organic and biomolecular systems, see publication below. + + + + + |// Alkaline and Alkaline Earth Metals on the BioMe Test Set \\ + | Property Ca K Na + | Bond Distances [\AA] 0.049 0.074 0.048 + | Bond Angles [deg] 9.5 5.3 11.6 + | LBE H2O [kcal/mol] 2.5 1.0 0.7 + | LBE NH3 [kcal/mol] 2.2 4.5 1.5 + | LBE H2S [kcal/mol] 4.3 9.9 2.2 + | // Halogens on the OrgX Test Set \\ + | Property F Cl Br I + | Bond Distances [\AA] 0.011 0.007 0.013 0.034 + | Bond Angles [deg] 1.1 1.8 2.7 1.8 + | At. Energies [kcal/mol] 5.2 11.2 17.0 14.6 + | Vib. Freq. [cm^(-1)] 45.9 46.6 108.4 25.3 + |(LBE: Incremental Ligand Binding Energies, see publication.) + + + Due to modification of metal-metal, halogen-halogen and metal-halogen + interaction energies to improve performance in condensed systems all solid + state system (metal and ceramic phase) energies and geometries perform + unsatisfactory. + The halogen bond correction has negative influence on bond energies of hydrogen + bonds with halogen participation. Use with caution. + + + + Br, Ca, Cl, F, I, K, Na - (C, H, N, O, P, S, Mg, Zn): + Maximilian Kubillus, Tomas Kubar, Michael Gaus, Jan Rezac, and Marcus + Elstner, "Parametrization of the DFTB3 Method for Br, Ca, Cl, F, I, K, + and Na in Organic and Biological Systems," J. Chem. Theory Comput., + 2015, 11 (1), 332–342. + http://dx.doi.org/10.1021/ct5009137 + Mg, Zn - (C, H, N, O, P, S): + Xiya Lu, Michael Gaus, Marcus Elstner, and Qiang Cui, "Parametrization + of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological + Applications," J. Phys. Chem. B, 2015, 119 (3), 1062–1082. + http://dx.doi.org/10.1021/jp506557r + P, S, - (C, H, N, O): + Michael Gaus, Xiya Lu, Marcus Elstner, and Qiang Cui, "Parameterization + of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological + Applications," J. Chem. Theory Comput., 2014, 10 (4), 1518–1537. + http://dx.doi.org/10.1021/ct401002w + C, H, N, O: + Michael Gaus, Albrecht Goez, and Marcus Elstner, "Parametrization and + Benchmark of DFTB3 for Organic Molecules," J. Chem. Theory Comput., 2013, + 9 (1), 338–354. + http://dx.doi.org/10.1021/ct300849w + + + + All training and test systems were calculated with the full DFTB3 model and the + 3OB parameterization protocol. A zeta-parameter for the gamma^h correction of + 4.00 has been applied. Therefore no calculation with any other level of DFTB + theory is recommended. + The halogen bond correction as mentioned in the publication is only recommended + in use with the D3 dispersion correction and the following parameters: + | // DFTB-D3(BJ) Parameters \\ + |a1 = 0.746 a2 = 4.191 s8 = 3.209 + | // X-Correction Parameters \\ + |c1 = 7.761 c2 = 0.050 c3 = 4.518 + | Atom Pair d_ab + | O-Cl 1.237 + | O-Br 1.099 + | O-I 1.313 + | N-Cl 1.526 + | N-Br 1.349 + | N-I 1.521 + + + diff --git a/examples/larutan/UreaAirAmonia/urea/URA.inpcrd b/examples/larutan/UreaAirAmonia/urea/URA.inpcrd new file mode 100644 index 0000000..6f54db6 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/URA.inpcrd @@ -0,0 +1,6 @@ +URA + 8 + -3.9390000 0.7940000 0.0000000 -3.8510000 2.0130000 0.0000000 + -5.1590000 0.2090000 0.0000000 -2.8150000 0.0390000 0.0000000 + -6.0150000 0.7840000 0.0000000 -5.2530000 -0.8180000 0.0000000 + -1.8860000 0.4850000 0.0000000 -2.8700000 -0.9900000 0.0000000 diff --git a/examples/larutan/UreaAirAmonia/urea/URA.lib b/examples/larutan/UreaAirAmonia/urea/URA.lib new file mode 100644 index 0000000..6370038 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/URA.lib @@ -0,0 +1,81 @@ +!!index array str + "URA" +!entry.URA.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg + "C" "c2" 0 1 131072 1 6 0.353000 + "O" "o" 0 1 131072 2 8 -0.400000 + "N" "n" 0 1 131072 3 7 -0.402000 + "N1" "n" 0 1 131072 4 7 -0.402000 + "H" "hn" 0 1 131072 5 1 0.212500 + "H1" "hn" 0 1 131072 6 1 0.212500 + "H2" "hn" 0 1 131072 7 1 0.212500 + "H3" "hn" 0 1 131072 8 1 0.212500 +!entry.URA.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg + "C" "c2" 0 -1 0.0 + "O" "o" 0 -1 0.0 + "N" "n" 0 -1 0.0 + "N1" "n" 0 -1 0.0 + "H" "hn" 0 -1 0.0 + "H1" "hn" 0 -1 0.0 + "H2" "hn" 0 -1 0.0 + "H3" "hn" 0 -1 0.0 +!entry.URA.unit.boundbox array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.URA.unit.childsequence single int + 2 +!entry.URA.unit.connect array int + 0 + 0 +!entry.URA.unit.connectivity table int atom1x int atom2x int flags + 1 2 1 + 1 3 1 + 1 4 1 + 3 5 1 + 3 6 1 + 4 7 1 + 4 8 1 +!entry.URA.unit.hierarchy table str abovetype int abovex str belowtype int belowx + "U" 0 "R" 1 + "R" 1 "A" 1 + "R" 1 "A" 2 + "R" 1 "A" 3 + "R" 1 "A" 4 + "R" 1 "A" 5 + "R" 1 "A" 6 + "R" 1 "A" 7 + "R" 1 "A" 8 +!entry.URA.unit.name single str + "URA" +!entry.URA.unit.positions table dbl x dbl y dbl z + -3.939000 0.794000 0.0 + -3.851000 2.013000 0.0 + -5.159000 0.209000 0.0 + -2.815000 0.039000 0.0 + -6.015000 0.784000 0.0 + -5.253000 -0.818000 0.0 + -1.886000 0.485000 0.0 + -2.870000 -0.990000 0.0 +!entry.URA.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x + 0 0 0 0 0 0 +!entry.URA.unit.residues table str name int seq int childseq int startatomx str restype int imagingx + "URA" 1 9 1 "?" 0 +!entry.URA.unit.residuesPdbSequenceNumber array int + 0 +!entry.URA.unit.solventcap array dbl + -1.000000 + 0.0 + 0.0 + 0.0 + 0.0 +!entry.URA.unit.velocities table dbl x dbl y dbl z + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 + 0.0 0.0 0.0 diff --git a/examples/larutan/UreaAirAmonia/urea/URA.parmtop b/examples/larutan/UreaAirAmonia/urea/URA.parmtop new file mode 100644 index 0000000..9a9b272 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/URA.parmtop @@ -0,0 +1,144 @@ +%VERSION VERSION_STAMP = V0001.000 DATE = 06/06/22 20:34:34 +%FLAG TITLE +%FORMAT(20a4) +URA +%FLAG POINTERS +%FORMAT(10I8) + 8 4 4 3 6 3 10 1 0 0 + 26 1 3 3 1 3 4 2 4 0 + 0 0 0 0 0 0 0 0 8 0 + 0 +%FLAG ATOM_NAME +%FORMAT(20a4) +C O N N1 H H1 H2 H3 +%FLAG CHARGE +%FORMAT(5E16.8) + 6.43247190E+00 -7.28892000E+00 -7.32536460E+00 -7.32536460E+00 3.87223875E+00 + 3.87223875E+00 3.87223875E+00 3.87223875E+00 +%FLAG ATOMIC_NUMBER +%FORMAT(10I8) + 6 8 7 7 1 1 1 1 +%FLAG MASS +%FORMAT(5E16.8) + 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.40100000E+01 1.00800000E+00 + 1.00800000E+00 1.00800000E+00 1.00800000E+00 +%FLAG ATOM_TYPE_INDEX +%FORMAT(10I8) + 1 2 3 3 4 4 4 4 +%FLAG NUMBER_EXCLUDED_ATOMS +%FORMAT(10I8) + 7 6 5 4 1 1 1 1 +%FLAG NONBONDED_PARM_INDEX +%FORMAT(10I8) + 1 2 4 7 2 3 5 8 4 5 + 6 9 7 8 9 10 +%FLAG RESIDUE_LABEL +%FORMAT(20a4) +URA +%FLAG RESIDUE_POINTER +%FORMAT(10I8) + 1 +%FLAG BOND_FORCE_CONSTANT +%FORMAT(5E16.8) + 6.22900000E+02 4.00100000E+02 4.03200000E+02 +%FLAG BOND_EQUIL_VALUE +%FORMAT(5E16.8) + 1.22470000E+00 1.39940000E+00 1.01290000E+00 +%FLAG ANGLE_FORCE_CONSTANT +%FORMAT(5E16.8) + 4.76000000E+01 7.50990000E+01 7.19000000E+01 3.96000000E+01 +%FLAG ANGLE_EQUIL_VALUE +%FORMAT(5E16.8) + 2.05774407E+00 2.05006462E+00 1.97623716E+00 2.05861674E+00 +%FLAG DIHEDRAL_FORCE_CONSTANT +%FORMAT(5E16.8) + 6.50000000E-01 1.10000000E+00 +%FLAG DIHEDRAL_PERIODICITY +%FORMAT(5E16.8) + 2.00000000E+00 2.00000000E+00 +%FLAG DIHEDRAL_PHASE +%FORMAT(5E16.8) + 3.14159400E+00 3.14159400E+00 +%FLAG SCEE_SCALE_FACTOR +%FORMAT(5E16.8) + 1.20000000E+00 0.00000000E+00 +%FLAG SCNB_SCALE_FACTOR +%FORMAT(5E16.8) + 2.00000000E+00 0.00000000E+00 +%FLAG SOLTY +%FORMAT(5E16.8) + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +%FLAG LENNARD_JONES_ACOEF +%FORMAT(5E16.8) + 8.19971662E+05 5.74393458E+05 3.79876399E+05 8.82619071E+05 6.06829342E+05 + 9.44293233E+05 2.27577561E+03 1.02595236E+03 2.12601181E+03 1.39982777E-01 +%FLAG LENNARD_JONES_BCOEF +%FORMAT(5E16.8) + 5.31102864E+02 5.55666448E+02 5.64885984E+02 6.53361429E+02 6.77220874E+02 + 8.01323529E+02 1.82891803E+01 1.53505284E+01 2.09604198E+01 9.37598976E-02 +%FLAG BONDS_INC_HYDROGEN +%FORMAT(10I8) + 6 12 3 6 15 3 9 18 3 9 + 21 3 +%FLAG BONDS_WITHOUT_HYDROGEN +%FORMAT(10I8) + 0 3 1 0 6 2 0 9 2 +%FLAG ANGLES_INC_HYDROGEN +%FORMAT(10I8) + 0 6 12 1 0 6 15 1 0 9 + 18 1 0 9 21 1 12 6 15 4 + 18 9 21 4 +%FLAG ANGLES_WITHOUT_HYDROGEN +%FORMAT(10I8) + 3 0 6 2 3 0 9 2 6 0 + 9 3 +%FLAG DIHEDRALS_INC_HYDROGEN +%FORMAT(10I8) + 3 0 6 12 1 3 0 6 15 1 + 3 0 9 18 1 3 0 9 21 1 + 6 0 9 18 1 6 0 9 21 1 + 9 0 6 12 1 9 0 6 15 1 + 0 12 -6 -15 2 0 18 -9 -21 2 +%FLAG DIHEDRALS_WITHOUT_HYDROGEN +%FORMAT(10I8) + 3 0 -9 -6 2 +%FLAG EXCLUDED_ATOMS_LIST +%FORMAT(10I8) + 2 3 4 5 6 7 8 3 4 5 + 6 7 8 4 5 6 7 8 5 6 + 7 8 6 0 8 0 +%FLAG HBOND_ACOEF +%FORMAT(5E16.8) + +%FLAG HBOND_BCOEF +%FORMAT(5E16.8) + +%FLAG HBCUT +%FORMAT(5E16.8) + +%FLAG AMBER_ATOM_TYPE +%FORMAT(20a4) +c2 o n n hn hn hn hn +%FLAG TREE_CHAIN_CLASSIFICATION +%FORMAT(20a4) +BLA BLA BLA BLA BLA BLA BLA BLA +%FLAG JOIN_ARRAY +%FORMAT(10I8) + 0 0 0 0 0 0 0 0 +%FLAG IROTAT +%FORMAT(10I8) + 0 0 0 0 0 0 0 0 +%FLAG RADIUS_SET +%FORMAT(1a80) +modified Bondi radii (mbondi) +%FLAG RADII +%FORMAT(5E16.8) + 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.55000000E+00 1.30000000E+00 + 1.30000000E+00 1.30000000E+00 1.30000000E+00 +%FLAG SCREEN +%FORMAT(5E16.8) + 7.20000000E-01 8.50000000E-01 7.90000000E-01 7.90000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 +%FLAG IPOL +%FORMAT(1I8) + 0 diff --git a/examples/larutan/UreaAirAmonia/urea/URA_gaff.pdb b/examples/larutan/UreaAirAmonia/urea/URA_gaff.pdb new file mode 100644 index 0000000..d452d6b --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/URA_gaff.pdb @@ -0,0 +1,10 @@ +ATOM 1 C URA 1 -3.939 0.794 0.000 1.00 0.00 +ATOM 2 O URA 1 -3.851 2.013 0.000 1.00 0.00 +ATOM 3 N URA 1 -5.159 0.209 0.000 1.00 0.00 +ATOM 4 N1 URA 1 -2.815 0.039 0.000 1.00 0.00 +ATOM 5 H URA 1 -6.015 0.784 0.000 1.00 0.00 +ATOM 6 H1 URA 1 -5.253 -0.818 0.000 1.00 0.00 +ATOM 7 H2 URA 1 -1.886 0.485 0.000 1.00 0.00 +ATOM 8 H3 URA 1 -2.870 -0.990 0.000 1.00 0.00 +TER +END diff --git a/examples/larutan/UreaAirAmonia/urea/chrgfile b/examples/larutan/UreaAirAmonia/urea/chrgfile new file mode 100644 index 0000000..b2ea197 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/chrgfile @@ -0,0 +1,2 @@ +X–/œ> +@d^`¿@òbΙú@}Èb|™ú@Ôy£@‘µç?ŽC2+úè?¿Y’µç?S¯+úè? \ No newline at end of file diff --git a/examples/larutan/UreaAirAmonia/urea/cmmd.in b/examples/larutan/UreaAirAmonia/urea/cmmd.in new file mode 100644 index 0000000..fe1c1a1 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/cmmd.in @@ -0,0 +1,25 @@ +DC=FALSE +SCC=(THIRDFULL=TRUE DAMPXH=TRUE DAMPXHZETA=4.0 LC=false ECONV=1e-06 DCONV=1e-06) + +DCDFTB input generated from CMMDE code + +4 +N 2 -0.1535 +N-N.skf N-H.skf N-O.skf N-C.skf +H 1 -0.1857 +H-N.skf H-H.skf H-O.skf H-C.skf +O 2 -0.1575 +O-N.skf O-H.skf O-O.skf O-C.skf +C 2 -0.1492 +C-N.skf C-H.skf C-O.skf C-C.skf + +8 0 1 +C -3.93872 0.79423 0.00000 +O -3.85062 2.01298 0.00000 +N -5.15916 0.20881 0.00000 +N -2.81516 0.03938 -0.00000 +H -6.01484 0.78370 0.00000 +H -5.25311 -0.81752 -0.00000 +H -1.88569 0.48524 -0.00000 +H -2.86978 -0.98979 -0.00000 + diff --git a/examples/larutan/UreaAirAmonia/urea/cmmd.out b/examples/larutan/UreaAirAmonia/urea/cmmd.out new file mode 100644 index 0000000..fab6d5f --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/cmmd.out @@ -0,0 +1,132 @@ + + ********************************************************************************* + + DDDDD FFFFFFF TTTTTTT BBBBB UU UU PPPPPP + DD DD FF TTT BB B UU UU PP PP + DD DD FFFF TTT BBBBBB UU UU PPPPPP + DD DD FF TTT BB BB UU UU PP + DDDDDD FF TTT BBBBBB UUUUU PP + + VERSION 2.1 (Feb 2022) + + ********************************************************************************* + + Execution of DCDFTBMD begun Fri Jun 3 22:06:59 2022 + + ---------------------------------------- + DCDFTB input generated from CMMDE code + ---------------------------------------- + + 4 kinds of elements will be used + Pair of element 1 and element 1 : N-N.skf is used + Pair of element 1 and element 2 : N-H.skf is used + Pair of element 1 and element 3 : N-O.skf is used + Pair of element 1 and element 4 : N-C.skf is used + Pair of element 2 and element 1 : H-N.skf is used + Pair of element 2 and element 2 : H-H.skf is used + Pair of element 2 and element 3 : H-O.skf is used + Pair of element 2 and element 4 : H-C.skf is used + Pair of element 3 and element 1 : O-N.skf is used + Pair of element 3 and element 2 : O-H.skf is used + Pair of element 3 and element 3 : O-O.skf is used + Pair of element 3 and element 4 : O-C.skf is used + Pair of element 4 and element 1 : C-N.skf is used + Pair of element 4 and element 2 : C-H.skf is used + Pair of element 4 and element 3 : C-O.skf is used + Pair of element 4 and element 4 : C-C.skf is used + + SCC = True + --------------------- + Max cycle = 200 + Energy convergence = 1.0E-06 + Density convergence = 1.0E-06 + Charge mixing method = Broyden + Broyden iteration = 70 + Mixing parameter = 2.0E-01 + Eigensolver = DSYGVD + Damping gamma X-H = True + Exponent zeta = 4.00 + Orbital resolved SCC = False + Third order diagonal = False + Third order full = True + Spin contribution = False + CPE response density = False + Mayer bond order = False + CM5 charge = False + Polarizability = False + External field = False + Point charge = False + Pseudodiagonalization = False + Cubic splined gamma = False + Direct SCC = False + Weighted Mulliken = False + Hubbard U correction = False + Onsite correction = False + Long-range correction = False + Generalized Born = False + Solvent surface area = False + Read charge = NONE + + DC = False + --------------------- + + DISP = False + --------------------- + + PBC = False + --------------------- + + TD = False + --------------------- + + OPT = False + --------------------- + + DIMER = False + --------------------- + + MCM = False + --------------------- + + NEB = False + --------------------- + + FREQ = False + --------------------- + + MD = False + --------------------- + + MISC = False + --------------------- + + Total number of basis set shells = 12 + Number of basis functions = 20 + Number of electrons = 24 + Charge of system = 0 + Spin multiplicity = 1 + Number of occupied orbitals = 12 + Total number of atoms = 8 + + *** Start single point energy calculation *** + + **************************** + *** Start DFTB-3rd calculation *** + **************************** + + Iter. Total energy Energy diff. Density diff. Fermi level + ------------------------------------------------------------------------- + 1 0.3479008717 0.3479008717 1.9506466797 -0.1115352002 + 2 -11.3122402025 -11.6601410742 0.0702348004 -0.1110158503 + 3 -11.3277096517 -0.0154694492 0.2015377697 -0.0754266433 + 4 -11.3390594090 -0.0113497573 0.0419921088 -0.0804480581 + 5 -11.3398762461 -0.0008168371 0.0015318572 -0.0802142121 + 6 -11.3398761191 0.0000001270 0.0006830513 -0.0798764114 + 7 -11.3398773212 -0.0000012021 0.0003060022 -0.0798431056 + 8 -11.3398773971 -0.0000000759 0.0000659840 -0.0798733959 + 9 -11.3398774041 -0.0000000070 0.0000178930 -0.0798864064 + 10 -11.3398774049 -0.0000000008 0.0000001592 -0.0798865602 + + Final DFTB-3rd Energy = -11.3398774049 Eh after 10 iterations + + Execution of DCDFTBMD terminated normally Fri Jun 3 22:06:59 2022 diff --git a/examples/larutan/UreaAirAmonia/urea/cmmd.xyz b/examples/larutan/UreaAirAmonia/urea/cmmd.xyz new file mode 100644 index 0000000..77cb925 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/cmmd.xyz @@ -0,0 +1,10 @@ +8 + +C -3.93872 0.79423 0.00000 +O -3.85062 2.01298 0.00000 +N -5.15916 0.20881 0.00000 +N -2.81516 0.03938 -0.00000 +H -6.01484 0.78370 0.00000 +H -5.25311 -0.81752 -0.00000 +H -1.88569 0.48524 -0.00000 +H -2.86978 -0.98979 -0.00000 diff --git a/examples/larutan/UreaAirAmonia/urea/dftb.dat b/examples/larutan/UreaAirAmonia/urea/dftb.dat new file mode 100644 index 0000000..33a537b --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/dftb.dat @@ -0,0 +1,63 @@ + + SUBSYSTEM : 1 + ------------------ + 1 2 3 4 5 6 7 8 + + LOCALIZATION REGION : 1 + ---------------------------- + 1 + + EIGENVALUES [Eh] AND OCCUPANCIES + ---------------------------------- + -0.8694543804 2.0000000000 + -0.7703436850 2.0000000000 + -0.7422412650 2.0000000000 + -0.5120001699 2.0000000000 + -0.4543937810 2.0000000000 + -0.4441223873 2.0000000000 + -0.4008077920 2.0000000000 + -0.3819050338 2.0000000000 + -0.3345303451 2.0000000000 + -0.2728611339 2.0000000000 + -0.2361562827 2.0000000000 + -0.2079717393 2.0000000000 + 0.0481986188 0.0000000000 + 0.3646761444 0.0000000000 + 0.4053694026 0.0000000000 + 0.4845199670 0.0000000000 + 0.5028394970 0.0000000000 + 0.7898343790 0.0000000000 + 0.9273568986 0.0000000000 + 1.2077159260 0.0000000000 + + MULLIKEN POPULATIONS AND NET ATOMIC CHARGES + --------------------------------------------- + 1 3.2805713384 0.7194286616 + 2 6.6870703752 -0.6870703752 + 3 5.4947273490 -0.4947273490 + 4 5.4947261272 -0.4947261272 + 5 0.7409139883 0.2590860117 + 6 0.7805381755 0.2194618245 + 7 0.7409145108 0.2590854892 + 8 0.7805381356 0.2194618644 + + DIPOLE MOMENT [a.u.] + ---------------------- + x y z + -0.1369117395 -1.8941191154 0.0000000000 + NORM : 1.8990608331 + + DIPOLE MOMENT [Debye] + ----------------------- + x y z + -0.3479949281 -4.8143705396 0.0000000000 + NORM : 4.8269311330 + + ENERGY CONTRIBUTION [Eh] + -------------------------- + ENERGY H0 = -11.7278185382 + ENERGY SCC = 0.0475480353 + ENERGY 3RD = -0.0075077736 + TOTAL ELECTRONIC ENERGY = -11.6877782766 + REPULSIVE ENERGY = 0.3479008717 + TOTAL ENERGY = -11.3398774049 diff --git a/examples/larutan/UreaAirAmonia/urea/dftb.inp b/examples/larutan/UreaAirAmonia/urea/dftb.inp new file mode 100644 index 0000000..fe1c1a1 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/dftb.inp @@ -0,0 +1,25 @@ +DC=FALSE +SCC=(THIRDFULL=TRUE DAMPXH=TRUE DAMPXHZETA=4.0 LC=false ECONV=1e-06 DCONV=1e-06) + +DCDFTB input generated from CMMDE code + +4 +N 2 -0.1535 +N-N.skf N-H.skf N-O.skf N-C.skf +H 1 -0.1857 +H-N.skf H-H.skf H-O.skf H-C.skf +O 2 -0.1575 +O-N.skf O-H.skf O-O.skf O-C.skf +C 2 -0.1492 +C-N.skf C-H.skf C-O.skf C-C.skf + +8 0 1 +C -3.93872 0.79423 0.00000 +O -3.85062 2.01298 0.00000 +N -5.15916 0.20881 0.00000 +N -2.81516 0.03938 -0.00000 +H -6.01484 0.78370 0.00000 +H -5.25311 -0.81752 -0.00000 +H -1.88569 0.48524 -0.00000 +H -2.86978 -0.98979 -0.00000 + diff --git a/examples/larutan/UreaAirAmonia/urea/leap.log b/examples/larutan/UreaAirAmonia/urea/leap.log new file mode 100644 index 0000000..033fd19 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/leap.log @@ -0,0 +1,4322 @@ +log started: Fri Jun 3 21:58:00 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib + Creating URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Fri Jun 3 22:01:48 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Fri Jun 3 22:07:31 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Fri Jun 3 22:08:27 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Fri Jun 3 22:09:59 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Fri Jun 3 22:50:42 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Fri Jun 3 22:51:03 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Fri Jun 3 22:52:04 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 09:32:56 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 09:33:19 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 09:34:50 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 09:36:36 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 09:46:12 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 09:49:02 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 09:56:26 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:00:11 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:03:58 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:07:20 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:26:10 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:29:56 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:32:47 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:33:46 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:34:06 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:35:56 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:40:37 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:43:29 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 10:44:25 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Sun Jun 5 11:11:57 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. +log started: Mon Jun 6 20:34:34 2022 + +Log file: ./leap.log +>> # +>> # ----- leaprc for loading the general Amber Force field. +>> # This file is mostly for use with Antechamber +>> # +>> # load atom type hybridizations +>> # +>> addAtomTypes { +>> { "h1" "H" "sp3" } +>> { "h2" "H" "sp3" } +>> { "h3" "H" "sp3" } +>> { "h4" "H" "sp3" } +>> { "h5" "H" "sp3" } +>> { "ha" "H" "sp3" } +>> { "hc" "H" "sp3" } +>> { "hn" "H" "sp3" } +>> { "ho" "H" "sp3" } +>> { "hp" "H" "sp3" } +>> { "hs" "H" "sp3" } +>> { "hw" "H" "sp3" } +>> { "hx" "H" "sp3" } +>> { "o" "O" "sp2" } +>> { "o2" "O" "sp2" } +>> { "oh" "O" "sp3" } +>> { "op" "O" "sp3" } +>> { "oq" "O" "sp3" } +>> { "os" "O" "sp3" } +>> { "ow" "O" "sp3" } +>> { "c" "C" "sp2" } +>> { "c1" "C" "sp2" } +>> { "c2" "C" "sp2" } +>> { "c3" "C" "sp3" } +>> { "ca" "C" "sp2" } +>> { "cc" "C" "sp2" } +>> { "cd" "C" "sp2" } +>> { "ce" "C" "sp2" } +>> { "cf" "C" "sp2" } +>> { "cg" "C" "sp2" } +>> { "ch" "C" "sp2" } +>> { "cp" "C" "sp2" } +>> { "cq" "C" "sp2" } +>> { "cu" "C" "sp2" } +>> { "cv" "C" "sp2" } +>> { "cx" "C" "sp2" } +>> { "cy" "C" "sp2" } +>> { "cz" "C" "sp2" } +>> { "n" "N" "sp2" } +>> { "n1" "N" "sp2" } +>> { "n2" "N" "sp2" } +>> { "n3" "N" "sp3" } +>> { "n4" "N" "sp3" } +>> { "na" "N" "sp2" } +>> { "nb" "N" "sp2" } +>> { "nc" "N" "sp2" } +>> { "nd" "N" "sp2" } +>> { "ne" "N" "sp2" } +>> { "nf" "N" "sp2" } +>> { "nh" "N" "sp2" } +>> { "ni" "N" "sp2" } +>> { "nj" "N" "sp2" } +>> { "nk" "N" "sp3" } +>> { "nl" "N" "sp3" } +>> { "nm" "N" "sp2" } +>> { "nn" "N" "sp2" } +>> { "no" "N" "sp2" } +>> { "np" "N" "sp3" } +>> { "nq" "N" "sp3" } +>> { "s" "S" "sp2" } +>> { "s2" "S" "sp2" } +>> { "s3" "S" "sp3" } +>> { "s4" "S" "sp3" } +>> { "s6" "S" "sp3" } +>> { "sh" "S" "sp3" } +>> { "sp" "S" "sp3" } +>> { "sq" "S" "sp3" } +>> { "ss" "S" "sp3" } +>> { "sx" "S" "sp3" } +>> { "sy" "S" "sp3" } +>> { "p2" "P" "sp2" } +>> { "p3" "P" "sp3" } +>> { "p4" "P" "sp3" } +>> { "p5" "P" "sp3" } +>> { "pb" "P" "sp3" } +>> { "pc" "P" "sp3" } +>> { "pd" "P" "sp3" } +>> { "pe" "P" "sp3" } +>> { "pf" "P" "sp3" } +>> { "px" "P" "sp3" } +>> { "py" "P" "sp3" } +>> { "f" "F" "sp3" } +>> { "cl" "Cl" "sp3" } +>> { "br" "Br" "sp3" } +>> { "i" "I" "sp3" } +>> } +>> # +>> # Load the general force field parameter set. +>> # +>> gaff = loadamberparams gaff.dat +Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat +Reading title: +AMBER General Force Field for organic molecules (Version 1.81, May 2017) +> +> URA = loadmol2 urea_mod.mol2 +Loading Mol2 file: ./urea_mod.mol2 +Reading MOLECULE named URA +> loadamberparams urea.frcmod +Loading parameters: ./urea.frcmod +Reading force field modification type file (frcmod) +Reading title: +Remark line goes here +> check URA +Checking 'URA'.... +Checking parameters for unit 'URA'. +Checking for bond parameters. +Checking for angle parameters. +Unit is OK. +> saveoff URA URA.lib +Saving URA. +Building topology. +Building atom parameters. +> saveamberparm URA URA.parmtop URA.inpcrd +Checking Unit. +Building topology. +Building atom parameters. +Building bond parameters. +Building angle parameters. +Building proper torsion parameters. +Building improper torsion parameters. + total 3 improper torsions applied +Building H-Bond parameters. +Incorporating Non-Bonded adjustments. +Not Marking per-residue atom chain types. +Marking per-residue atom chain types. + (Residues lacking connect0/connect1 - + these don't have chain types marked: + + res total affected + + URA 1 + ) + (no restraints) +> savepdb URA URA_gaff.pdb +Writing pdb file: URA_gaff.pdb +> quit + Quit + +Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. diff --git a/examples/larutan/UreaAirAmonia/urea/run.sh b/examples/larutan/UreaAirAmonia/urea/run.sh new file mode 100644 index 0000000..bbaaa93 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/run.sh @@ -0,0 +1,10 @@ +#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export OMP_NUM_THREADS=1 +cd $PWD +$DCDFTB_COMMAND +mv dftb.out cmmd.out +mv traject traject.xyz diff --git a/examples/larutan/UreaAirAmonia/urea/slurm-2642.out b/examples/larutan/UreaAirAmonia/urea/slurm-2642.out new file mode 100644 index 0000000..f2e10dc --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/slurm-2642.out @@ -0,0 +1,2 @@ +/var/lib/slurm-llnl/slurmd/job02642/slurm_script: line 7: cd: too many arguments +mv: cannot stat 'traject': No such file or directory diff --git a/examples/larutan/UreaAirAmonia/urea/slurm-2643.out b/examples/larutan/UreaAirAmonia/urea/slurm-2643.out new file mode 100644 index 0000000..664c3c0 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/slurm-2643.out @@ -0,0 +1,2 @@ +/var/lib/slurm-llnl/slurmd/job02643/slurm_script: line 7: cd: too many arguments +mv: cannot stat 'traject': No such file or directory diff --git a/examples/larutan/UreaAirAmonia/urea/sqm.in b/examples/larutan/UreaAirAmonia/urea/sqm.in new file mode 100644 index 0000000..4a655ca --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/sqm.in @@ -0,0 +1,14 @@ +Run semi-empirical minimization + &qmmm + qm_theory='AM1', grms_tol=0.0005, + scfconv=1.d-10, ndiis_attempts=700, qmcharge=0, + / + 6 C -3.9390 0.7940 0.0000 + 8 O -3.8510 2.0130 0.0000 + 7 N -5.1590 0.2090 0.0000 + 7 N1 -2.8150 0.0390 0.0000 + 1 H -6.0150 0.7840 0.0000 + 1 H1 -5.2530 -0.8180 0.0000 + 1 H2 -1.8860 0.4850 0.0000 + 1 H3 -2.8700 -0.9900 0.0000 + diff --git a/examples/larutan/UreaAirAmonia/urea/sqm.out b/examples/larutan/UreaAirAmonia/urea/sqm.out new file mode 100644 index 0000000..4833c6a --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/sqm.out @@ -0,0 +1,119 @@ + -------------------------------------------------------- + AMBER SQM VERSION 19 + + By + Ross C. Walker, Michael F. Crowley, Scott Brozell, + Tim Giese, Andreas W. Goetz, + Tai-Sung Lee and David A. Case + + -------------------------------------------------------- + + +-------------------------------------------------------------------------------- + QM CALCULATION INFO +-------------------------------------------------------------------------------- + +| QMMM: Citation for AMBER QMMM Run: +| QMMM: R.C. Walker, M.F. Crowley and D.A. Case, J. COMP. CHEM. 29:1019, 2008 + +QMMM: SINGLET STATE CALCULATION +QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 12 + +| QMMM: *** Selected Hamiltonian *** +| QMMM: AM1 + +| QMMM: *** Parameter sets in use *** +| QMMM: C : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) +| QMMM: O : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) +| QMMM: N : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) +| QMMM: H : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) + +| QMMM: *** SCF convergence criteria *** +| QMMM: Energy change : 0.1D-09 kcal/mol +| QMMM: Error matrix |FP-PF| : 0.1D+00 au +| QMMM: Density matrix change : 0.5D-06 +| QMMM: Maximum number of SCF cycles : 1000 + +| QMMM: *** Diagonalization Routine Information *** +| QMMM: Pseudo diagonalizations are allowed. +| QMMM: Auto diagonalization routine selection is in use. +| QMMM: +| QMMM: Timing diagonalization routines: +| QMMM: norbs = 20 +| QMMM: diag iterations used for timing = 20 +| QMMM: +| QMMM: Internal diag routine = 0.002230 seconds +| QMMM: Dspev diag routine = 0.008533 seconds +| QMMM: Dspevd diag routine = 0.003488 seconds +| QMMM: Dspevx diag routine = 0.009568 seconds +| QMMM: Dsyev diag routine = 0.003297 seconds +| QMMM: Dsyevd diag routine = 0.002872 seconds +| QMMM: Dsyevr diag routine = 0.003359 seconds +| QMMM: +| QMMM: Pseudo diag routine = 0.000374 seconds +| QMMM: +| QMMM: Using internal diagonalization routine (diag_routine=1). + + QMMM: QM Region Cartesian Coordinates (*=link atom) + QMMM: QM_NO. MM_NO. ATOM X Y Z + QMMM: 1 1 C -3.9390 0.7940 0.0000 + QMMM: 2 2 O -3.8510 2.0130 0.0000 + QMMM: 3 3 N -5.1590 0.2090 0.0000 + QMMM: 4 4 N -2.8150 0.0390 0.0000 + QMMM: 5 5 H -6.0150 0.7840 0.0000 + QMMM: 6 6 H -5.2530 -0.8180 0.0000 + QMMM: 7 7 H -1.8860 0.4850 0.0000 + QMMM: 8 8 H -2.8700 -0.9900 0.0000 + +-------------------------------------------------------------------------------- + RESULTS +-------------------------------------------------------------------------------- + + iter sqm energy rms gradient + ---- ------------------- ----------------------- +xmin 10 -44.2844 kcal/mol 1.4147 kcal/(mol*A) +xmin 20 -44.9536 kcal/mol 0.3316 kcal/(mol*A) +xmin 30 -44.9570 kcal/mol 0.0088 kcal/(mol*A) + ... geometry converged ! + + Final MO eigenvalues (eV): + -39.2550 -34.3126 -33.2840 -22.3312 -18.7079 -18.5034 -16.0576 -15.2042 + -15.2036 -11.3580 -10.9180 -10.6248 1.5705 1.9352 3.4710 5.1127 + 5.2857 5.3752 6.3604 7.2003 + + Heat of formation = -44.95702535 kcal/mol ( -1.94948291 eV) + + Total SCF energy = -21172.22001634 kcal/mol ( -918.09635386 eV) + Electronic energy = -58014.07035379 kcal/mol ( -2515.67886708 eV) + Core-core repulsion = 36841.85033745 kcal/mol ( 1597.58251322 eV) + + Atomic Charges for Step 1 : + Atom Element Mulliken Charge + 1 C 0.353 + 2 O -0.400 + 3 N -0.402 + 4 N -0.402 + 5 H 0.222 + 6 H 0.203 + 7 H 0.222 + 8 H 0.203 + Total Mulliken Charge = -0.000 + + X Y Z TOTAL + QM DIPOLE -0.280 -3.595 0.017 3.606 + + Final Structure + + QMMM: QM Region Cartesian Coordinates (*=link atom) + QMMM: QM_NO. MM_NO. ATOM X Y Z + QMMM: 1 1 C -3.9378 0.7722 -0.0022 + QMMM: 2 2 O -3.8403 2.0240 -0.0082 + QMMM: 3 3 N -5.1945 0.1668 -0.1509 + QMMM: 4 4 N -2.7900 -0.0191 0.1532 + QMMM: 5 5 H -5.9606 0.7897 -0.0329 + QMMM: 6 6 H -5.3258 -0.7477 0.2077 + QMMM: 7 7 H -1.9367 0.4764 0.0298 + QMMM: 8 8 H -2.8022 -0.9463 -0.1966 + + --------- Calculation Completed ---------- + diff --git a/examples/larutan/UreaAirAmonia/urea/sqm.pdb b/examples/larutan/UreaAirAmonia/urea/sqm.pdb new file mode 100644 index 0000000..8f20140 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/sqm.pdb @@ -0,0 +1,8 @@ +ATOM 1 C URA 1 -3.938 0.772 -0.002 1.00 0.00 C +ATOM 2 O URA 1 -3.840 2.024 -0.008 1.00 0.00 O +ATOM 3 N URA 1 -5.194 0.167 -0.151 1.00 0.00 N +ATOM 4 N1 URA 1 -2.790 -0.019 0.153 1.00 0.00 N +ATOM 5 H URA 1 -5.961 0.790 -0.033 1.00 0.00 H +ATOM 6 H1 URA 1 -5.326 -0.748 0.208 1.00 0.00 H +ATOM 7 H2 URA 1 -1.937 0.476 0.030 1.00 0.00 H +ATOM 8 H3 URA 1 -2.802 -0.946 -0.197 1.00 0.00 H diff --git a/examples/larutan/UreaAirAmonia/urea/tleap.in b/examples/larutan/UreaAirAmonia/urea/tleap.in new file mode 100644 index 0000000..0abd143 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/tleap.in @@ -0,0 +1,10 @@ + + source leaprc.gaff + URA = loadmol2 urea_mod.mol2 + loadamberparams urea.frcmod + check URA + saveoff URA URA.lib + saveamberparm URA URA.parmtop URA.inpcrd + savepdb URA URA_gaff.pdb + quit + diff --git a/examples/larutan/UreaAirAmonia/urea/urea.frcmod b/examples/larutan/UreaAirAmonia/urea/urea.frcmod new file mode 100644 index 0000000..04b8677 --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/urea.frcmod @@ -0,0 +1,18 @@ +Remark line goes here +MASS + +BOND + +ANGLE +n -c2-o 75.099 117.460 Calculated with empirical approach for n-c2-o + +DIHE + +IMPROPER +n -n -c2-o 1.1 180.0 2.0 Using the default value +c2-hn-n -hn 1.1 180.0 2.0 Using the default value + +NONBON + + + diff --git a/examples/larutan/UreaAirAmonia/urea/urea.mol2 b/examples/larutan/UreaAirAmonia/urea/urea.mol2 new file mode 100644 index 0000000..0f7819e --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/urea.mol2 @@ -0,0 +1,26 @@ +@MOLECULE +URA + 8 7 1 0 0 +SMALL +bcc + + +@ATOM + 1 C -3.9390 0.7940 0.0000 c2 1 URA 0.353000 + 2 O -3.8510 2.0130 0.0000 o 1 URA -0.400000 + 3 N -5.1590 0.2090 0.0000 n 1 URA -0.402000 + 4 N1 -2.8150 0.0390 0.0000 n 1 URA -0.402000 + 5 H -6.0150 0.7840 0.0000 hn 1 URA 0.212500 + 6 H1 -5.2530 -0.8180 0.0000 hn 1 URA 0.212500 + 7 H2 -1.8860 0.4850 0.0000 hn 1 URA 0.212500 + 8 H3 -2.8700 -0.9900 0.0000 hn 1 URA 0.212500 +@BOND + 1 1 2 1 + 2 1 3 1 + 3 1 4 1 + 4 3 5 1 + 5 3 6 1 + 6 4 7 1 + 7 4 8 1 +@SUBSTRUCTURE + 1 URA 1 TEMP 0 **** **** 0 ROOT diff --git a/examples/larutan/UreaAirAmonia/urea/urea.pdb b/examples/larutan/UreaAirAmonia/urea/urea.pdb new file mode 100644 index 0000000..8061e4c --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/urea.pdb @@ -0,0 +1,20 @@ +COMPND cmmd.xyz +AUTHOR GENERATED BY OPEN BABEL 3.1.0 +HETATM 1 C URA 1 -3.939 0.794 0.000 1.00 0.00 C +HETATM 2 O URA 1 -3.851 2.013 0.000 1.00 0.00 O +HETATM 3 N URA 1 -5.159 0.209 0.000 1.00 0.00 N +HETATM 4 N URA 1 -2.815 0.039 0.000 1.00 0.00 N +HETATM 5 H URA 1 -6.015 0.784 0.000 1.00 0.00 H +HETATM 6 H URA 1 -5.253 -0.818 0.000 1.00 0.00 H +HETATM 7 H URA 1 -1.886 0.485 0.000 1.00 0.00 H +HETATM 8 H URA 1 -2.870 -0.990 0.000 1.00 0.00 H +#CONECT 1 2 2 3 4 +#CONECT 2 1 1 +#CONECT 3 1 5 6 +#CONECT 4 1 7 8 +#CONECT 5 3 +#CONECT 6 3 +#CONECT 7 4 +#CONECT 8 4 +MASTER 0 0 0 0 0 0 0 0 8 0 8 0 +END diff --git a/examples/larutan/UreaAirAmonia/urea/urea_mod.mol2 b/examples/larutan/UreaAirAmonia/urea/urea_mod.mol2 new file mode 100644 index 0000000..0f7819e --- /dev/null +++ b/examples/larutan/UreaAirAmonia/urea/urea_mod.mol2 @@ -0,0 +1,26 @@ +@MOLECULE +URA + 8 7 1 0 0 +SMALL +bcc + + +@ATOM + 1 C -3.9390 0.7940 0.0000 c2 1 URA 0.353000 + 2 O -3.8510 2.0130 0.0000 o 1 URA -0.400000 + 3 N -5.1590 0.2090 0.0000 n 1 URA -0.402000 + 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14.00863968 -16.24147536 10 +Au -3.97085588 -13.07124776 -18.69559926 10 +Au -3.97085588 13.07124776 -18.69559926 10 diff --git a/examples/ts/cmmd.densities b/examples/ts/cmmd.densities new file mode 100644 index 0000000..195bfec Binary files /dev/null and b/examples/ts/cmmd.densities differ diff --git a/examples/ts/cmmd.engrad b/examples/ts/cmmd.engrad new file mode 100644 index 0000000..cd138e7 --- /dev/null +++ b/examples/ts/cmmd.engrad @@ -0,0 +1,42 @@ +# +# Number of atoms +# + 7 +# +# The current total energy in Eh +# + -575.529150414660 +# +# The current gradient in Eh/bohr +# + -0.001765854000 + -0.001114263223 + 0.002767501888 + -0.000609615883 + 0.000157873830 + -0.000065614706 + 0.006021986511 + 0.001498035489 + 0.000387360900 + -0.002411296411 + 0.001748929339 + -0.001757624591 + -0.000451480383 + -0.001450099861 + -0.000899712749 + 0.000395390082 + 0.000742534137 + -0.000950803006 + -0.001204513667 + -0.001603373215 + 0.000416384607 +# +# The atomic numbers and current coordinates in Bohr +# + 6 -6.0765024 2.0048026 -0.1440129 + 17 -9.7285432 2.4756010 -0.1825225 + 8 -1.2228722 2.7902323 0.1706246 + 1 -5.0063025 3.7822956 -0.0177036 + 1 -5.6697959 0.7728272 1.4592995 + 1 -5.6692488 1.0583852 -1.9383996 + 1 -1.2600672 2.5121353 -1.6516742 diff --git a/examples/ts/cmmd.gbw b/examples/ts/cmmd.gbw new file mode 100644 index 0000000..4d7bd30 Binary files /dev/null and b/examples/ts/cmmd.gbw differ diff --git a/examples/ts/cmmd.in b/examples/ts/cmmd.in new file mode 100644 index 0000000..b051f8f --- /dev/null +++ b/examples/ts/cmmd.in @@ -0,0 +1,8 @@ +#CMMDE generated Orca input file +!B3LYP def2-svp OptTS +%pal + nprocs 1 +end + +*xyzfile -1 1 geom.xyz + diff --git a/examples/ts/cmmd.opt b/examples/ts/cmmd.opt new file mode 100644 index 0000000..e8ba864 --- /dev/null +++ b/examples/ts/cmmd.opt @@ -0,0 +1,907 @@ + +$orca_opt_file + +$trust + 0.300000000000 + +$epredict + 0.000000000000 + +$ediffsc + 1000.000000000000 + +$ctyp + 3 + +$coordinates + 50 21 + 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0.000000 + 10 0.000000 0.000000 0.000000 + 11 0.000000 0.000000 0.000000 + 12 0.000000 0.000000 0.000000 + 13 0.000000 0.000000 0.000000 + 14 0.000000 0.000000 0.000000 + 15 0.535803 0.078534 -0.032101 + 16 -0.085198 0.515896 -0.159931 + 17 -0.085198 0.515896 -0.159931 + 18 -0.085198 0.515896 -0.159931 + diff --git a/examples/ts/cmmd.out b/examples/ts/cmmd.out new file mode 100644 index 0000000..1c22bcb --- /dev/null +++ b/examples/ts/cmmd.out @@ -0,0 +1,22028 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ###### ,####, + ## ## ## ,#' ## #' '# # #' '# + ## ## ####### ## ,######, #####, # # + '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# + '#######' ## ## '#######' #' '# #####' # '####' + + + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship and core code : Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 5.0.2 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Marcus Kettner : VPT2 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : Initial AUTO-CI + Lucas Lang : DCDCAS + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, + C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT + MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, + LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, + nearIR, NL-DFT gradient (VV10), updates on ESD, + ML-optimized integration grids + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 5.1.0 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED + Core in use : SkylakeX + Copyright (c) 2011-2014, The OpenBLAS Project + + + + +*************************************** +The coordinates will be read from file: geom.xyz +*************************************** + + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: def2-SVP + F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). + +----- AuxJ basis set information ----- +Your calculation utilizes the auxiliary basis: def2/J + F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: Geometry Optimization + ===> : Switching off AutoStart + For restart on a previous wavefunction, please use MOREAD + +INFO : the flag for use of the SHARK integral package has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = cmmd.in +| 1> #CMMDE generated Orca input file +| 2> !B3LYP def2-svp OptTS +| 3> %pal +| 4> nprocs 1 +| 5> end +| 6> +| 7> *xyzfile -1 1 geom.xyz +| 8> +| 9> +| 10> ****END OF INPUT**** +================================================================================ + + ***************************** + * Geometry Optimization Run * + ***************************** + +Geometry optimization settings: +Update method Update .... Bofill +Choice of coordinates CoordSys .... Z-matrix Internals +Initial Hessian InHess .... Almoef's Model + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in new redundant internal coordinates +Making redundant internal coordinates ... (new redundants) done +Following TS mode number ... 0 +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +The first mode is .... 4 +The number of degrees of freedom .... 15 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(Cl 1,C 0) 1.7780 0.337012 + 2. B(O 2,C 0) 1.3938 0.551879 + 3. B(H 3,C 0) 1.1094 0.335294 + 4. B(H 4,C 0) 1.1094 0.335327 + 5. B(H 5,C 0) 1.1093 0.335404 + 6. B(H 6,O 2) 1.0072 0.437211 + 7. A(Cl 1,C 0,H 3) 89.9914 0.328261 + 8. A(Cl 1,C 0,H 4) 89.9922 0.328267 + 9. A(O 2,C 0,H 4) 90.0024 0.339853 + 10. A(O 2,C 0,H 3) 90.0013 0.339847 + 11. A(Cl 1,C 0,H 5) 90.0084 0.328279 + 12. A(O 2,C 0,H 5) 90.0044 0.339866 + 13. A(H 3,C 0,H 5) 119.9772 0.284437 + 14. A(H 4,C 0,H 5) 119.9795 0.284441 + 15. A(H 3,C 0,H 4) 120.0433 0.284427 + 16. A(C 0,O 2,H 6) 124.6561 0.352273 + 17. D(H 6,O 2,C 0,H 4) 174.2786 0.026377 + 18. D(H 6,O 2,C 0,H 5) 54.2991 0.026377 + 19. D(H 6,O 2,C 0,H 3) -65.6781 0.026377 + ----------------------------------------------------------------- + +Number of atoms .... 7 +Number of degrees of freedom .... 19 + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.845760 1.123110 -0.066340 + Cl -4.622230 1.197540 -0.060680 + O -1.453200 1.064940 -0.070520 + H -2.799440 2.231460 -0.050620 + H -2.866700 0.554510 0.886040 + H -2.871310 0.583090 -1.035030 + H -0.868530 1.392710 -0.822280 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -5.377707 2.122370 -0.125364 + 1 Cl 17.0000 0 35.453 -8.734749 2.263023 -0.114669 + 2 O 8.0000 0 15.999 -2.746150 2.012445 -0.133263 + 3 H 1.0000 0 1.008 -5.290175 4.216848 -0.095658 + 4 H 1.0000 0 1.008 -5.417278 1.047872 1.674373 + 5 H 1.0000 0 1.008 -5.425990 1.101880 -1.955923 + 6 H 1.0000 0 1.008 -1.641284 2.631840 -1.553884 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 1.778037547804 0.00000000 0.00000000 + O 1 2 0 1.393780676757 179.98722745 0.00000000 + H 1 2 3 1.109428854546 89.99136252 305.06974194 + H 1 2 4 1.109401689200 89.99219073 120.04329429 + H 1 2 5 1.109339767159 90.00835612 119.97951382 + H 3 1 6 1.007181850214 124.65606557 54.29906343 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.360004021178 0.00000000 0.00000000 + O 1 2 0 2.633863769821 179.98722745 0.00000000 + H 1 2 3 2.096516700163 89.99136252 305.06974194 + H 1 2 4 2.096465365098 89.99219073 120.04329429 + H 1 2 5 2.096348349398 90.00835612 119.97951382 + H 3 1 6 1.903297863960 124.65606557 54.29906343 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 4 groups of distinct atoms + + Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type Cl : 10s7p1d contracted to 4s3p1d pattern {5311/511/1} + Group 3 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 4 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0C basis set group => 1 +Atom 1Cl basis set group => 2 +Atom 2O basis set group => 3 +Atom 3H basis set group => 4 +Atom 4H basis set group => 4 +Atom 5H basis set group => 4 +Atom 6H basis set group => 4 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type Cl : 14s5p5d2f1g contracted to 8s4p3d1f1g pattern {71111111/2111/311/2/1} + Group 3 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 4 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0C basis set group => 1 +Atom 1Cl basis set group => 2 +Atom 2O basis set group => 3 +Atom 3H basis set group => 4 +Atom 4H basis set group => 4 +Atom 5H basis set group => 4 +Atom 6H basis set group => 4 +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 518 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1652 + la=0 lb=0: 167 shell pairs + la=1 lb=0: 194 shell pairs + la=1 lb=1: 65 shell pairs + la=2 lb=0: 53 shell pairs + la=2 lb=1: 33 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 109.398688890787 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... B88 + X-Alpha parameter XAlpha .... 0.666667 + Becke's b parameter XBeta .... 0.004200 + Correlation Functional Correlation .... LYP + LDA part of GGA corr. LDAOpt .... VWN-5 + Gradients option PostSCFGGA .... off + Hybrid DFT is turned on + Fraction HF Exchange ScalHFX .... 0.200000 + Scaling of DF-GGA-X ScalDFX .... 0.720000 + Scaling of DF-GGA-C ScalDFC .... 0.810000 + Scaling of DF-LDA-C ScalLDAC .... 1.000000 + Perturbative correction .... 0.000000 + Density functional embedding theory .... OFF + NL short-range parameter .... 4.800000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 193 + RIJ-COSX (HFX calculated with COS-X)).... on + + +General Settings: + Integral files IntName .... cmmd + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... -1 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 36 + Basis Dimension Dim .... 66 + Nuclear Repulsion ENuc .... 109.3986888908 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 20 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 16 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold I (grad. norm) .... 1.000e-05 + Converg. threshold II (energy diff.) .... 1.000e-08 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 0.010 + NR start threshold (gradient norm) .... 0.001 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Orbital update algorithm .... Taylor + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Quad. conv. algorithm .... NR + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.215e-03 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.003 sec + +Time for model grid setup = 0.059 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.1 sec) + promolecular density results + # of electrons = 34.997303722 + EX = -42.098856577 + EC = -1.312769417 + EX+EC = -43.411625994 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.1 sec) + ------------------ +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32538 +Total number of batches ... 512 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4648 +Time for grid setup = 0.291 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4096 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 585 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8812 +Total number of batches ... 143 +Average number of points per batch ... 61 +Average number of grid points per atom ... 1259 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20043 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2863 +UseSFitting ... on + +Time for X-Grid setup = 0.282 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.1884472386 0.000000000000 0.10720289 0.00718253 0.3534724 0.7000 + 1 -575.2892467709 -0.100799532339 0.09941612 0.00574624 0.1428621 0.7000 + ***Turning on DIIS*** + 2 -575.3255445159 -0.036297744985 0.23435991 0.01117981 0.0355128 0.0000 + 3 -575.3844971661 -0.058952650218 0.03791595 0.00282490 0.0824588 0.0000 + 4 -575.3973799397 -0.012882773520 0.02845435 0.00138494 0.0149775 0.0000 + 5 -575.3983574024 -0.000977462719 0.00868300 0.00045424 0.0071171 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 6 -575.39843943 -0.0000820268 0.000500 0.000500 0.003591 0.000192 + *** Restarting incremental Fock matrix formation *** + 7 -575.39844638 -0.0000069463 0.000350 0.001661 0.004756 0.000228 + 8 -575.39844773 -0.0000013519 0.000286 0.000230 0.000964 0.000041 + 9 -575.39844853 -0.0000008060 0.000048 0.000091 0.000237 0.000013 + 10 -575.39844854 -0.0000000084 0.000042 0.000040 0.000086 0.000005 + 11 -575.39844856 -0.0000000180 0.000006 0.000017 0.000058 0.000003 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + +Old exchange energy = -8.549811283 Eh +New exchange energy = -8.549831066 Eh +Exchange energy change after final integration = -0.000019784 Eh +Total energy after final integration = -575.398468344 Eh +Final COS-X integration done in = 1.001 sec + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -575.39846834 Eh -15657.38833 eV + +Components: +Nuclear Repulsion : 109.39868889 Eh 2976.88967 eV +Electronic Energy : -684.79715723 Eh -18634.27800 eV +One Electron Energy: -1019.68546531 Eh -27747.05214 eV +Two Electron Energy: 334.88830807 Eh 9112.77415 eV +Max COSX asymmetry : 0.00000114 Eh 0.00003 eV + +Virial components: +Potential Energy : -1150.23439014 Eh -31299.46899 eV +Kinetic Energy : 574.83592179 Eh 15642.08066 eV +Virial Ratio : 2.00097862 + + +DFT components: +N(Alpha) : 18.000009499870 electrons +N(Beta) : 18.000009499870 electrons +N(Total) : 36.000018999739 electrons +E(X) : -33.946266835578 Eh +E(C) : -1.578386228248 Eh +E(XC) : -35.524653063827 Eh +DFET-embed. en. : 0.000000000000 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.4793e-11 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.5527e-15 Tolerance : 1.0000e-07 + Last RMS-Density change ... 8.7392e-17 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 1.5513e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 5.1080e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -101.170266 -2752.9829 + 1 2.0000 -18.835825 -512.5489 + 2 2.0000 -9.998876 -272.0833 + 3 2.0000 -9.131274 -248.4746 + 4 2.0000 -6.896851 -187.6728 + 5 2.0000 -6.891428 -187.5253 + 6 2.0000 -6.891349 -187.5231 + 7 2.0000 -0.742488 -20.2041 + 8 2.0000 -0.572138 -15.5687 + 9 2.0000 -0.399086 -10.8597 + 10 2.0000 -0.259815 -7.0699 + 11 2.0000 -0.238468 -6.4891 + 12 2.0000 -0.217422 -5.9164 + 13 2.0000 -0.081061 -2.2058 + 14 2.0000 -0.048682 -1.3247 + 15 2.0000 -0.004348 -0.1183 + 16 2.0000 0.028308 0.7703 + 17 2.0000 0.044786 1.2187 + 18 0.0000 0.255527 6.9532 + 19 0.0000 0.283619 7.7177 + 20 0.0000 0.321069 8.7367 + 21 0.0000 0.329145 8.9565 + 22 0.0000 0.552398 15.0315 + 23 0.0000 0.674486 18.3537 + 24 0.0000 0.681109 18.5339 + 25 0.0000 0.704736 19.1768 + 26 0.0000 0.793218 21.5846 + 27 0.0000 0.823937 22.4205 + 28 0.0000 0.839487 22.8436 + 29 0.0000 0.867980 23.6189 + 30 0.0000 0.872499 23.7419 + 31 0.0000 1.003142 27.2969 + 32 0.0000 1.006266 27.3819 + 33 0.0000 1.047591 28.5064 + 34 0.0000 1.085726 29.5441 + 35 0.0000 1.085875 29.5482 + 36 0.0000 1.121933 30.5293 + 37 0.0000 1.124929 30.6109 + 38 0.0000 1.126345 30.6494 + 39 0.0000 1.231941 33.5228 + 40 0.0000 1.278652 34.7939 + 41 0.0000 1.346263 36.6337 + 42 0.0000 1.553467 42.2720 + 43 0.0000 1.558455 42.4077 + 44 0.0000 1.689091 45.9625 + 45 0.0000 1.714537 46.6549 + 46 0.0000 1.791027 48.7363 + 47 0.0000 1.820846 49.5477 + 48 0.0000 1.911009 52.0012 + 49 0.0000 1.926690 52.4279 + 50 0.0000 1.974997 53.7424 + 51 0.0000 2.277216 61.9662 + 52 0.0000 2.348540 63.9070 + 53 0.0000 2.369581 64.4796 + 54 0.0000 2.394720 65.1636 + 55 0.0000 2.414244 65.6949 + 56 0.0000 2.422780 65.9272 + 57 0.0000 2.456025 66.8318 + 58 0.0000 3.007118 81.8278 + 59 0.0000 3.071150 83.5702 + 60 0.0000 3.080421 83.8225 + 61 0.0000 3.088822 84.0511 + 62 0.0000 3.205093 87.2150 + 63 0.0000 3.300479 89.8106 + 64 0.0000 3.799616 103.3928 + 65 0.0000 3.954025 107.5945 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : 0.364688 + 1 Cl: -0.549473 + 2 O : -0.419223 + 3 H : -0.146866 + 4 H : -0.108465 + 5 H : -0.152606 + 6 H : 0.011944 +Sum of atomic charges: -1.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 2.848813 s : 2.848813 + pz : 1.001977 p : 2.684532 + px : 0.690342 + py : 0.992213 + dz2 : 0.020988 d : 0.101967 + dxz : 0.011798 + dyz : 0.006776 + dx2y2 : 0.048995 + dxy : 0.013409 + 1 Cls : 5.971027 s : 5.971027 + pz : 3.988695 p : 11.542017 + px : 3.563797 + py : 3.989524 + dz2 : 0.004205 d : 0.036429 + dxz : 0.009546 + dyz : 0.000319 + dx2y2 : 0.011987 + dxy : 0.010372 + 2 O s : 3.690487 s : 3.690487 + pz : 1.566111 p : 4.717646 + px : 1.273277 + py : 1.878259 + dz2 : 0.001722 d : 0.011089 + dxz : 0.003638 + dyz : 0.001283 + dx2y2 : 0.002083 + dxy : 0.002364 + 3 H s : 1.124708 s : 1.124708 + pz : 0.003511 p : 0.022158 + px : 0.006814 + py : 0.011833 + 4 H s : 1.087077 s : 1.087077 + pz : 0.010182 p : 0.021388 + px : 0.005129 + py : 0.006076 + 5 H s : 1.130282 s : 1.130282 + pz : 0.009789 p : 0.022324 + px : 0.006814 + py : 0.005721 + 6 H s : 0.929056 s : 0.929056 + pz : 0.022383 p : 0.058999 + px : 0.018116 + py : 0.018500 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.131872 + 1 Cl: -0.319193 + 2 O : -0.308772 + 3 H : -0.079435 + 4 H : -0.054624 + 5 H : -0.082044 + 6 H : -0.024061 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.817914 s : 2.817914 + pz : 1.068416 p : 3.052987 + px : 0.916895 + py : 1.067676 + dz2 : 0.057483 d : 0.260971 + dxz : 0.021719 + dyz : 0.016387 + dx2y2 : 0.139329 + dxy : 0.026054 + 1 Cls : 5.796975 s : 5.796975 + pz : 3.960375 p : 11.476963 + px : 3.555151 + py : 3.961437 + dz2 : 0.006149 d : 0.045255 + dxz : 0.010044 + dyz : 0.000376 + dx2y2 : 0.017668 + dxy : 0.011018 + 2 O s : 3.484153 s : 3.484153 + pz : 1.602048 p : 4.798450 + px : 1.348802 + py : 1.847599 + dz2 : 0.003639 d : 0.026169 + dxz : 0.009413 + dyz : 0.002129 + dx2y2 : 0.006122 + dxy : 0.004865 + 3 H s : 1.007943 s : 1.007943 + pz : 0.009120 p : 0.071492 + px : 0.020079 + py : 0.042293 + 4 H s : 0.987339 s : 0.987339 + pz : 0.033495 p : 0.067285 + px : 0.015752 + py : 0.018039 + 5 H s : 1.010571 s : 1.010571 + pz : 0.034414 p : 0.071472 + px : 0.019890 + py : 0.017168 + 6 H s : 0.854770 s : 0.854770 + pz : 0.066182 p : 0.169291 + px : 0.051380 + py : 0.051729 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 5.6353 6.0000 0.3647 3.8436 3.8436 -0.0000 + 1 Cl 17.5495 17.0000 -0.5495 0.6328 0.6328 -0.0000 + 2 O 8.4192 8.0000 -0.4192 1.7241 1.7241 -0.0000 + 3 H 1.1469 1.0000 -0.1469 1.0334 1.0334 -0.0000 + 4 H 1.1085 1.0000 -0.1085 1.0499 1.0499 0.0000 + 5 H 1.1526 1.0000 -0.1526 1.0305 1.0305 -0.0000 + 6 H 0.9881 1.0000 0.0119 1.1072 1.1072 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-Cl) : 0.4493 B( 0-C , 2-O ) : 0.7614 B( 0-C , 3-H ) : 0.8827 +B( 0-C , 4-H ) : 0.8767 B( 0-C , 5-H ) : 0.8801 B( 2-O , 6-H ) : 0.9544 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 9 sec + +Total time .... 9.541 sec +Sum of individual times .... 9.413 sec ( 98.6%) + +Fock matrix formation .... 8.673 sec ( 90.9%) + Split-RI-J .... 0.695 sec ( 8.0% of F) + Chain of spheres X .... 5.341 sec ( 61.6% of F) + XC integration .... 2.640 sec ( 30.4% of F) + Basis function eval. .... 1.009 sec ( 38.2% of XC) + Density eval. .... 0.479 sec ( 18.1% of XC) + XC-Functional eval. .... 0.528 sec ( 20.0% of XC) + XC-Potential eval. .... 0.488 sec ( 18.5% of XC) +Diagonalization .... 0.008 sec ( 0.1%) +Density matrix formation .... 0.001 sec ( 0.0%) +Population analysis .... 0.003 sec ( 0.0%) +Initial guess .... 0.089 sec ( 0.9%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.004 sec ( 0.0%) +SOSCF solution .... 0.005 sec ( 0.0%) +Grid generation .... 0.631 sec ( 6.6%) + +Maximum memory used throughout the entire SCF-calculation: 48.2 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.398468343619 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.2 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.050498488 -0.011403595 0.024914667 + 2 Cl : 0.195869930 -0.006486720 -0.003567184 + 3 O : -0.209042499 0.020484524 -0.019151336 + 4 H : 0.015341432 -0.017031148 -0.001809396 + 5 H : -0.000450684 0.002961265 -0.006001360 + 6 H : 0.016767137 0.009048487 0.014703844 + 7 H : 0.031965029 0.002341709 -0.009072413 + +Difference to translation invariance: + : -0.0000481423 -0.0000854772 0.0000168219 + +Difference to rotation invariance: + : -0.0000234743 0.0000833194 0.0006292922 + +Norm of the cartesian gradient ... 0.2974362449 +RMS gradient ... 0.0649059098 +MAX gradient ... 0.2090424987 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.451 sec + +One electron gradient .... 0.025 sec ( 1.0%) +RI-J Coulomb gradient .... 0.217 sec ( 8.9%) +COSX gradient .... 1.158 sec ( 47.3%) +XC gradient .... 0.849 sec ( 34.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.4 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.398468344 Eh +Current gradient norm .... 0.297436245 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + 0.026376716 0.219917165 0.219923590 0.328263956 0.328274446 +Hessian has 0 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue 0.02637672 and components: + 1. 0.00000000 + 2. -0.00000000 + 3. 0.00000000 + 4. 0.00000000 + 5. -0.00000000 + 6. 0.00000000 + 7. -0.00000000 + 8. 0.00000000 + 9. 0.00000000 + 10. -0.00000000 + 11. 0.00000000 + 12. -0.00000000 + 13. 0.00000000 + 14. 0.00000000 + 15. -0.00000000 + 16. -0.00000000 + 17. -0.57735027 + 18. -0.57735027 + 19. -0.57735027 + +Lambda that maximizes along the TS mode: 0.02638392 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.12525671 step = 0.12525671 +In cycle 2: lambdaN = -0.13726437 step = 0.01200766 +In cycle 3: lambdaN = -0.13732455 step = 0.00006018 +In cycle 4: lambdaN = -0.13732456 step = 0.00000000 +Lambda that minimizes along all other modes: -0.13732456 +Calculated stepsize too large ( 0.6693 > 0.3000). Scaled with 0.4482. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0688247202 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0573505534 RMS(Int)= 0.0680922285 + Iter 1: RMS(Cart)= 0.0024590739 RMS(Int)= 0.0025630377 + Iter 2: RMS(Cart)= 0.0002160743 RMS(Int)= 0.0003080273 + Iter 3: RMS(Cart)= 0.0000276167 RMS(Int)= 0.0000370977 + Iter 4: RMS(Cart)= 0.0000029607 RMS(Int)= 0.0000038262 + Iter 5: RMS(Cart)= 0.0000003858 RMS(Int)= 0.0000005501 + Iter 6: RMS(Cart)= 0.0000000406 RMS(Int)= 0.0000000476 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0628938552 0.0001000000 NO + MAX gradient 0.1959863562 0.0003000000 NO + RMS step 0.0688247202 0.0020000000 NO + MAX step 0.1344622014 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0712 Max(Angles) 2.07 + Max(Dihed) 7.70 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 1.7780 -0.195986 0.0712 1.8492 + 2. B(O 2,C 0) 1.3938 -0.177777 0.0612 1.4550 + 3. B(H 3,C 0) 1.1094 -0.016387 0.0082 1.1177 + 4. B(H 4,C 0) 1.1094 -0.006670 0.0033 1.1127 + 5. B(H 5,C 0) 1.1093 -0.017635 0.0088 1.1182 + 6. B(H 6,O 2) 1.0072 0.026098 -0.0108 0.9964 + 7. A(Cl 1,C 0,H 3) 89.99 0.007320 -0.40 89.60 + 8. A(Cl 1,C 0,H 4) 89.99 0.018784 -1.03 88.96 + 9. A(O 2,C 0,H 4) 90.00 0.019942 -1.07 88.94 + 10. A(O 2,C 0,H 3) 90.00 -0.026343 1.43 91.43 + 11. A(Cl 1,C 0,H 5) 90.01 0.007260 -0.39 89.62 + 12. A(O 2,C 0,H 5) 90.00 -0.026976 1.46 91.46 + 13. A(H 3,C 0,H 5) 119.98 -0.001496 0.11 120.08 + 14. A(H 4,C 0,H 5) 119.98 0.000413 -0.03 119.95 + 15. A(H 3,C 0,H 4) 120.04 0.001089 -0.08 119.97 + 16. A(C 0,O 2,H 6) 124.66 0.039412 -2.07 122.59 + 17. D(H 6,O 2,C 0,H 4) 174.28 -0.000477 -7.70 166.57 0.58 + 18. D(H 6,O 2,C 0,H 5) 54.30 -0.000890 -7.70 46.59 0.58 + 19. D(H 6,O 2,C 0,H 3) -65.68 0.000611 -7.70 -73.38 0.58 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.844225 1.139112 -0.071958 + Cl -4.692978 1.169200 -0.045161 + O -1.390367 1.088217 -0.047168 + H -2.833492 2.256262 -0.040203 + H -2.860119 0.556041 0.875663 + H -2.874644 0.607436 -1.055186 + H -0.831345 1.331092 -0.835417 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -5.374807 2.152610 -0.135980 + 1 Cl 17.0000 0 35.453 -8.868444 2.209468 -0.085342 + 2 O 8.0000 0 15.999 -2.627412 2.056431 -0.089135 + 3 H 1.0000 0 1.008 -5.354523 4.263717 -0.075972 + 4 H 1.0000 0 1.008 -5.404841 1.050766 1.654764 + 5 H 1.0000 0 1.008 -5.432290 1.147888 -1.994013 + 6 H 1.0000 0 1.008 -1.571015 2.515400 -1.578709 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 1.849191880683 0.00000000 0.00000000 + O 1 2 0 1.454960480610 177.89909407 0.00000000 + H 1 2 3 1.117652370932 89.59469462 240.92361109 + H 1 2 4 1.112748744129 88.96321809 119.99464858 + H 1 2 5 1.118187665762 89.61503965 119.96684049 + H 3 1 5 0.996408063424 122.58883642 166.58653357 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.494466223561 0.00000000 0.00000000 + O 1 2 0 2.749476844030 177.89909407 0.00000000 + H 1 2 3 2.112056893989 89.59469462 240.92361109 + H 1 2 4 2.102790382268 88.96321809 119.99464858 + H 1 2 5 2.113068454620 89.61503965 119.96684049 + H 3 1 5 1.882938357501 122.58883642 166.58653357 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 514 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1630 + la=0 lb=0: 167 shell pairs + la=1 lb=0: 193 shell pairs + la=1 lb=1: 64 shell pairs + la=2 lb=0: 52 shell pairs + la=2 lb=1: 32 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 105.889938574969 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 8.274e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32557 +Total number of batches ... 513 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4651 +Time for grid setup = 0.261 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4098 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 585 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8822 +Total number of batches ... 142 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1260 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20054 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2865 +UseSFitting ... on + +Time for X-Grid setup = 0.261 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.4379530810 0.000000000000 0.01033718 0.00066878 0.0261187 0.7000 + 1 -575.4393222843 -0.001369203291 0.00937258 0.00071339 0.0190109 0.7000 + ***Turning on DIIS*** + 2 -575.4404034807 -0.001081196395 0.02757482 0.00219591 0.0133433 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 3 -575.44314949 -0.0027460055 0.001523 0.001523 0.008096 0.000473 + *** Restarting incremental Fock matrix formation *** + 4 -575.44321656 -0.0000670700 0.001105 0.005148 0.015797 0.000673 + 5 -575.44323323 -0.0000166752 0.000816 0.000748 0.002443 0.000168 + 6 -575.44324309 -0.0000098626 0.000186 0.000921 0.002623 0.000113 + 7 -575.44324369 -0.0000005963 0.000113 0.000198 0.000543 0.000024 + 8 -575.44324389 -0.0000002044 0.000042 0.000068 0.000275 0.000015 + 9 -575.44324391 -0.0000000146 0.000016 0.000024 0.000071 0.000004 + 10 -575.44324391 -0.0000000043 0.000014 0.000009 0.000037 0.000002 + 11 -575.44324392 -0.0000000025 0.000003 0.000005 0.000019 0.000001 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + +Old exchange energy = -8.542094656 Eh +New exchange energy = -8.542114983 Eh +Exchange energy change after final integration = -0.000020326 Eh +Total energy after final integration = -575.443264242 Eh +Final COS-X integration done in = 0.891 sec +Total Energy : -575.44326424 Eh -15658.60729 eV + Last Energy change ... 4.6282e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 9 sec + +Maximum memory used throughout the entire SCF-calculation: 48.1 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.443264242094 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.1 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.062225089 -0.008661708 0.021052282 + 2 Cl : 0.160279795 -0.002327928 -0.002785829 + 3 O : -0.148327640 0.012682967 -0.014889033 + 4 H : 0.011686856 -0.000464831 -0.000226020 + 5 H : 0.001507941 -0.001944815 0.001052710 + 6 H : 0.012465550 0.000694699 0.001782360 + 7 H : 0.024570617 -0.000040200 -0.005917039 + +Difference to translation invariance: + : -0.0000419690 -0.0000618160 0.0000694320 + +Difference to rotation invariance: + : 0.0001072517 0.0001574453 0.0004773995 + +Norm of the cartesian gradient ... 0.2311242081 +RMS gradient ... 0.0504354371 +MAX gradient ... 0.1602797949 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.277 sec + +One electron gradient .... 0.031 sec ( 1.4%) +RI-J Coulomb gradient .... 0.182 sec ( 8.0%) +COSX gradient .... 1.093 sec ( 48.0%) +XC gradient .... 0.790 sec ( 34.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.4 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.443264242 Eh +Current gradient norm .... 0.231124208 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + 0.010259389 0.219913014 0.219999106 0.300377701 0.328270159 +Hessian has 0 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue 0.01025939 and components: + 1. 0.08169540 + 2. 0.05324940 + 3. -0.08980719 + 4. -0.05338316 + 5. -0.08116744 + 6. -0.00832285 + 7. -0.02861633 + 8. 0.02153595 + 9. 0.05373592 + 10. -0.01276251 + 11. -0.02950551 + 12. -0.00453841 + 13. -0.01346081 + 14. 0.01030334 + 15. 0.00157681 + 16. -0.04553862 + 17. -0.56432753 + 18. -0.57393216 + 19. -0.56344144 + +Lambda that maximizes along the TS mode: 0.02554729 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.08979098 step = 0.08979098 +In cycle 2: lambdaN = -0.09562678 step = 0.00583581 +In cycle 3: lambdaN = -0.09564164 step = 0.00001486 +In cycle 4: lambdaN = -0.09564164 step = 0.00000000 +Lambda that minimizes along all other modes: -0.09564164 +Calculated stepsize too large ( 0.6439 > 0.3000). Scaled with 0.4659. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0688247202 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0584215707 RMS(Int)= 0.0687238282 + Iter 1: RMS(Cart)= 0.0028580468 RMS(Int)= 0.0024803665 + Iter 2: RMS(Cart)= 0.0002648954 RMS(Int)= 0.0004174558 + Iter 3: RMS(Cart)= 0.0000349905 RMS(Int)= 0.0000389121 + Iter 4: RMS(Cart)= 0.0000041298 RMS(Int)= 0.0000063706 + Iter 5: RMS(Cart)= 0.0000005496 RMS(Int)= 0.0000006438 + Iter 6: RMS(Cart)= 0.0000000643 RMS(Int)= 0.0000000965 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0447958985 0.0000050000 NO + RMS gradient 0.0478346462 0.0001000000 NO + MAX gradient 0.1603267866 0.0003000000 NO + RMS step 0.0688247202 0.0020000000 NO + MAX step 0.1397808148 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0721 Max(Angles) 2.07 + Max(Dihed) 8.01 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 1.8492 -0.160327 0.0721 1.9213 + 2. B(O 2,C 0) 1.4550 -0.124454 0.0351 1.4900 + 3. B(H 3,C 0) 1.1177 -0.000350 0.0252 1.1429 + 4. B(H 4,C 0) 1.1127 0.001882 0.0137 1.1265 + 5. B(H 5,C 0) 1.1182 -0.002234 0.0240 1.1422 + 6. B(H 6,O 2) 0.9964 0.018478 -0.0067 0.9897 + 7. A(Cl 1,C 0,H 3) 89.59 0.008374 0.32 89.91 + 8. A(Cl 1,C 0,H 4) 88.96 0.010296 -1.33 87.63 + 9. A(O 2,C 0,H 4) 88.94 0.007003 -2.07 86.87 + 10. A(O 2,C 0,H 3) 91.43 -0.016325 1.45 92.88 + 11. A(Cl 1,C 0,H 5) 89.62 0.008437 0.34 89.95 + 12. A(O 2,C 0,H 5) 91.46 -0.017758 1.30 92.76 + 13. A(H 3,C 0,H 5) 120.03 0.000392 0.44 120.47 + 14. A(H 4,C 0,H 5) 119.95 -0.000304 -0.28 119.67 + 15. A(H 3,C 0,H 4) 119.98 0.000910 -0.11 119.87 + 16. A(C 0,O 2,H 6) 122.59 0.032405 -0.67 121.92 + 17. D(H 6,O 2,C 0,H 4) 166.59 -0.001039 8.01 174.60 0.56 + 18. D(H 6,O 2,C 0,H 5) 46.65 -0.000986 8.01 54.66 0.57 + 19. D(H 6,O 2,C 0,H 3) -73.45 0.000113 8.01 -65.44 0.56 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.842868 1.139811 -0.094380 + Cl -4.761463 1.167357 0.003071 + O -1.356631 1.044023 -0.047893 + H -2.827196 2.282379 -0.072100 + H -2.848790 0.559445 0.871081 + H -2.902438 0.583664 -1.090211 + H -0.787783 1.370680 -0.788999 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -5.372243 2.153931 -0.178352 + 1 Cl 17.0000 0 35.453 -8.997861 2.205985 0.005804 + 2 O 8.0000 0 15.999 -2.563660 1.972918 -0.090505 + 3 H 1.0000 0 1.008 -5.342627 4.313072 -0.136249 + 4 H 1.0000 0 1.008 -5.383433 1.057198 1.646105 + 5 H 1.0000 0 1.008 -5.484814 1.102966 -2.060201 + 6 H 1.0000 0 1.008 -1.488694 2.590210 -1.490991 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 1.921265391603 0.00000000 0.00000000 + O 1 2 0 1.490046823864 174.50015707 0.00000000 + H 1 2 3 1.142892988432 89.90669060 239.69670605 + H 1 2 4 1.126487996375 87.63103089 119.92803911 + H 1 2 5 1.142159361607 89.94970580 119.77368209 + H 3 1 5 0.989711700134 121.91852247 174.55515952 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.630665420710 0.00000000 0.00000000 + O 1 2 0 2.815780423823 174.50015707 0.00000000 + H 1 2 3 2.159754748516 89.90669060 239.69670605 + H 1 2 4 2.128753806298 87.63103089 119.92803911 + H 1 2 5 2.158368394731 89.94970580 119.77368209 + H 3 1 5 1.870284064791 121.91852247 174.55515952 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 512 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1608 + la=0 lb=0: 166 shell pairs + la=1 lb=0: 192 shell pairs + la=1 lb=1: 64 shell pairs + la=2 lb=0: 52 shell pairs + la=2 lb=1: 32 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 102.945909890821 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.129e-03 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.003 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32585 +Total number of batches ... 512 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4655 +Time for grid setup = 0.251 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4102 +Total number of batches ... 67 +Average number of points per batch ... 61 +Average number of grid points per atom ... 586 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8827 +Total number of batches ... 142 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1261 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20069 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2867 +UseSFitting ... on + +Time for X-Grid setup = 0.229 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.4665957868 0.000000000000 0.01157514 0.00056392 0.0239605 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -575.46763697 -0.0010411851 0.003056 0.003056 0.034582 0.001894 + *** Restarting incremental Fock matrix formation *** + 2 -575.47033876 -0.0027017881 0.002273 0.007896 0.020967 0.001069 + 3 -575.47041952 -0.0000807578 0.002581 0.002455 0.007340 0.000362 + 4 -575.47051107 -0.0000915498 0.000354 0.001056 0.002827 0.000137 + 5 -575.47051397 -0.0000028976 0.000072 0.000082 0.000451 0.000017 + 6 -575.47051407 -0.0000001090 0.000050 0.000132 0.000278 0.000012 + 7 -575.47051410 -0.0000000222 0.000022 0.000024 0.000040 0.000003 + 8 -575.47051410 -0.0000000045 0.000014 0.000026 0.000066 0.000003 + 9 -575.47051410 -0.0000000013 0.000004 0.000012 0.000021 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + +Old exchange energy = -8.532555050 Eh +New exchange energy = -8.532576112 Eh +Exchange energy change after final integration = -0.000021062 Eh +Total energy after final integration = -575.470535164 Eh +Final COS-X integration done in = 0.831 sec +Total Energy : -575.47053516 Eh -15659.34937 eV + Last Energy change ... -4.1234e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 7 sec + +Maximum memory used throughout the entire SCF-calculation: 48.1 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.470535164281 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.0 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.064346717 -0.007525937 0.018765869 + 2 Cl : 0.128292321 -0.003389566 -0.004011232 + 3 O : -0.113209858 0.011986127 -0.011919193 + 4 H : 0.012024864 0.017297465 0.001552850 + 5 H : 0.005696832 -0.007556063 0.011082424 + 6 H : 0.011405244 -0.009870522 -0.014023493 + 7 H : 0.020079376 -0.001020812 -0.001451344 + +Difference to translation invariance: + : -0.0000579367 -0.0000793066 -0.0000041199 + +Difference to rotation invariance: + : -0.0000570012 -0.0001825409 0.0005879030 + +Norm of the cartesian gradient ... 0.1887513627 +RMS gradient ... 0.0411889241 +MAX gradient ... 0.1282923214 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.030 sec + +One electron gradient .... 0.024 sec ( 1.2%) +RI-J Coulomb gradient .... 0.167 sec ( 8.2%) +COSX gradient .... 0.967 sec ( 47.6%) +XC gradient .... 0.699 sec ( 34.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.4 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.470535164 Eh +Current gradient norm .... 0.188751363 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + 0.015319730 0.219930534 0.219970031 0.247694174 0.328270655 +Hessian has 0 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue 0.01531973 and components: + 1. -0.07037549 + 2. -0.00206061 + 3. -0.03489558 + 4. -0.00601399 + 5. -0.01571126 + 6. -0.00897987 + 7. 0.02122476 + 8. 0.01997544 + 9. -0.00074771 + 10. -0.03613471 + 11. 0.01839563 + 12. -0.02127276 + 13. 0.00253109 + 14. 0.00903573 + 15. -0.01104765 + 16. -0.01279112 + 17. -0.56785260 + 18. -0.57999022 + 19. -0.57558321 + +Lambda that maximizes along the TS mode: 0.02000507 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.07336922 step = 0.07336922 +In cycle 2: lambdaN = -0.07860970 step = 0.00524047 +In cycle 3: lambdaN = -0.07862555 step = 0.00001585 +In cycle 4: lambdaN = -0.07862555 step = 0.00000000 +Lambda that minimizes along all other modes: -0.07862555 +Calculated stepsize too large ( 0.6519 > 0.3000). Scaled with 0.4602. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0688247202 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0524657829 RMS(Int)= 0.0673805792 + Iter 1: RMS(Cart)= 0.0028681049 RMS(Int)= 0.0039608561 + Iter 2: RMS(Cart)= 0.0003930604 RMS(Int)= 0.0004361535 + Iter 3: RMS(Cart)= 0.0000561073 RMS(Int)= 0.0000781784 + Iter 4: RMS(Cart)= 0.0000072117 RMS(Int)= 0.0000075538 + Iter 5: RMS(Cart)= 0.0000010324 RMS(Int)= 0.0000014887 + Iter 6: RMS(Cart)= 0.0000001342 RMS(Int)= 0.0000001374 + Iter 7: RMS(Cart)= 0.0000000189 RMS(Int)= 0.0000000270 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0272709222 0.0000050000 NO + RMS gradient 0.0383149644 0.0001000000 NO + MAX gradient 0.1283745690 0.0003000000 NO + RMS step 0.0688247202 0.0020000000 NO + MAX step 0.1380598576 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0628 Max(Angles) 3.18 + Max(Dihed) 7.91 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 1.9213 -0.128375 0.0628 1.9841 + 2. B(O 2,C 0) 1.4900 -0.094003 0.0463 1.5364 + 3. B(H 3,C 0) 1.1429 0.017500 -0.0329 1.1100 + 4. B(H 4,C 0) 1.1265 0.013357 -0.0146 1.1118 + 5. B(H 5,C 0) 1.1422 0.016430 -0.0225 1.1197 + 6. B(H 6,O 2) 0.9897 0.012305 -0.0120 0.9777 + 7. A(Cl 1,C 0,H 3) 89.91 0.014314 -0.16 89.75 + 8. A(Cl 1,C 0,H 4) 87.63 0.003512 0.83 88.46 + 9. A(O 2,C 0,H 4) 86.87 -0.008869 0.87 87.73 + 10. A(O 2,C 0,H 3) 92.86 -0.011081 -1.04 91.83 + 11. A(Cl 1,C 0,H 5) 89.95 0.014251 -0.31 89.64 + 12. A(O 2,C 0,H 5) 92.75 -0.012269 -0.13 92.62 + 13. A(H 3,C 0,H 5) 120.30 0.002433 -0.10 120.20 + 14. A(H 4,C 0,H 5) 119.74 -0.000711 0.63 120.37 + 15. A(H 3,C 0,H 4) 119.90 -0.000098 -0.53 119.37 + 16. A(C 0,O 2,H 6) 121.92 0.029847 -3.18 118.73 + 17. D(H 6,O 2,C 0,H 4) 174.56 -0.000523 -7.91 166.64 0.57 + 18. D(H 6,O 2,C 0,H 5) 54.90 -0.000034 -7.91 46.99 0.58 + 19. D(H 6,O 2,C 0,H 3) -65.64 -0.000474 -7.91 -73.55 0.58 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.839470 1.143003 -0.082294 + Cl -4.822610 1.165129 -0.024831 + O -1.305120 1.081150 -0.033965 + H -2.831150 2.252351 -0.046156 + H -2.848461 0.564501 0.867153 + H -2.881102 0.611015 -1.066607 + H -0.799256 1.330211 -0.832730 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -5.365820 2.159963 -0.155513 + 1 Cl 17.0000 0 35.453 -9.113412 2.201775 -0.046924 + 2 O 8.0000 0 15.999 -2.466320 2.043077 -0.064184 + 3 H 1.0000 0 1.008 -5.350099 4.256326 -0.087223 + 4 H 1.0000 0 1.008 -5.382812 1.066753 1.638682 + 5 H 1.0000 0 1.008 -5.444494 1.154650 -2.015595 + 6 H 1.0000 0 1.008 -1.510375 2.513735 -1.573632 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 1.984096225812 0.00000000 0.00000000 + O 1 2 0 1.536355672918 176.15644652 0.00000000 + H 1 2 3 1.109967097792 89.73661710 246.11471376 + H 1 2 4 1.111842932036 88.45210290 119.51070557 + H 1 2 5 1.119650501518 89.63294572 120.23633223 + H 3 1 4 0.977730509488 118.73478228 286.37804508 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.749398490132 0.00000000 0.00000000 + O 1 2 0 2.903291466112 176.15644652 0.00000000 + H 1 2 3 2.097533832490 89.73661710 246.11471376 + H 1 2 4 2.101078645484 88.45210290 119.51070557 + H 1 2 5 2.115832813577 89.63294572 120.23633223 + H 3 1 4 1.847642895711 118.73478228 286.37804508 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 510 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1600 + la=0 lb=0: 165 shell pairs + la=1 lb=0: 191 shell pairs + la=1 lb=1: 64 shell pairs + la=2 lb=0: 52 shell pairs + la=2 lb=1: 32 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 100.777775515513 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.386e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32583 +Total number of batches ... 513 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4655 +Time for grid setup = 0.230 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4103 +Total number of batches ... 67 +Average number of points per batch ... 61 +Average number of grid points per atom ... 586 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8833 +Total number of batches ... 141 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1262 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20073 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2868 +UseSFitting ... on + +Time for X-Grid setup = 0.218 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.4902154779 0.000000000000 0.00989169 0.00056722 0.0211549 0.7000 + 1 -575.4913978302 -0.001182352299 0.00891614 0.00057565 0.0155896 0.7000 + ***Turning on DIIS*** + 2 -575.4923467287 -0.000948898460 0.02265136 0.00171221 0.0114302 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 3 -575.49475629 -0.0024095602 0.001567 0.001567 0.007475 0.000364 + *** Restarting incremental Fock matrix formation *** + 4 -575.49481972 -0.0000634330 0.001163 0.005387 0.014097 0.000542 + 5 -575.49483801 -0.0000182923 0.000338 0.000578 0.002069 0.000119 + 6 -575.49483983 -0.0000018116 0.000185 0.000320 0.001225 0.000053 + 7 -575.49484050 -0.0000006704 0.000052 0.000088 0.000236 0.000013 + 8 -575.49484052 -0.0000000193 0.000045 0.000046 0.000167 0.000008 + 9 -575.49484055 -0.0000000342 0.000005 0.000006 0.000017 0.000001 + 10 -575.49484055 -0.0000000002 0.000005 0.000006 0.000009 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Old exchange energy = -8.534374968 Eh +New exchange energy = -8.534391884 Eh +Exchange energy change after final integration = -0.000016916 Eh +Total energy after final integration = -575.494857466 Eh +Final COS-X integration done in = 0.854 sec +Total Energy : -575.49485747 Eh -15660.01121 eV + Last Energy change ... -4.4417e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.7764e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 7 sec + +Maximum memory used throughout the entire SCF-calculation: 48.1 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.494857465788 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.1 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.068955814 -0.001286178 0.013704467 + 2 Cl : 0.107166896 -0.001762738 -0.001865696 + 3 O : -0.086498976 0.009893608 -0.013664932 + 4 H : 0.014118921 0.006434392 0.000888511 + 5 H : 0.007931688 -0.005572895 0.008428535 + 6 H : 0.012946477 -0.005512528 -0.009600162 + 7 H : 0.013253157 -0.002246418 0.002135916 + +Difference to translation invariance: + : -0.0000376509 -0.0000527573 0.0000266394 + +Difference to rotation invariance: + : 0.0000316937 -0.0000262104 0.0004334825 + +Norm of the cartesian gradient ... 0.1583803969 +RMS gradient ... 0.0345614361 +MAX gradient ... 0.1071668961 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.274 sec + +One electron gradient .... 0.017 sec ( 0.7%) +RI-J Coulomb gradient .... 0.160 sec ( 7.0%) +COSX gradient .... 1.105 sec ( 48.6%) +XC gradient .... 0.824 sec ( 36.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.494857466 Eh +Current gradient norm .... 0.158380397 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + 0.019546495 0.204830376 0.220264096 0.220312825 0.328266608 +Hessian has 0 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue 0.01954650 and components: + 1. 0.03005429 + 2. 0.10081621 + 3. -0.07451684 + 4. -0.03889736 + 5. -0.05875529 + 6. -0.00738386 + 7. 0.01809223 + 8. -0.00032489 + 9. 0.02514175 + 10. -0.03083482 + 11. 0.00068119 + 12. -0.01147755 + 13. 0.01912624 + 14. 0.01106898 + 15. -0.02859344 + 16. -0.08575881 + 17. -0.55503180 + 18. -0.56911852 + 19. -0.57939724 + +Lambda that maximizes along the TS mode: 0.02564096 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.06023165 step = 0.06023165 +In cycle 2: lambdaN = -0.06454198 step = 0.00431033 +In cycle 3: lambdaN = -0.06455510 step = 0.00001312 +In cycle 4: lambdaN = -0.06455510 step = 0.00000000 +Lambda that minimizes along all other modes: -0.06455510 +Calculated stepsize too large ( 0.6453 > 0.3000). Scaled with 0.4649. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0688247202 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0521777421 RMS(Int)= 0.0695909530 + Iter 1: RMS(Cart)= 0.0027268136 RMS(Int)= 0.0029810418 + Iter 2: RMS(Cart)= 0.0003354477 RMS(Int)= 0.0005055905 + Iter 3: RMS(Cart)= 0.0000439845 RMS(Int)= 0.0000499538 + Iter 4: RMS(Cart)= 0.0000056353 RMS(Int)= 0.0000083303 + Iter 5: RMS(Cart)= 0.0000007309 RMS(Int)= 0.0000008424 + Iter 6: RMS(Cart)= 0.0000000933 RMS(Int)= 0.0000001371 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0243223015 0.0000050000 NO + RMS gradient 0.0314173292 0.0001000000 NO + MAX gradient 0.1071948970 0.0003000000 NO + RMS step 0.0688247202 0.0020000000 NO + MAX step 0.1394712878 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0738 Max(Angles) 3.00 + Max(Dihed) 7.99 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 1.9841 -0.107195 0.0738 2.0579 + 2. B(O 2,C 0) 1.5364 -0.073814 -0.0037 1.5327 + 3. B(H 3,C 0) 1.1100 0.006574 0.0253 1.1352 + 4. B(H 4,C 0) 1.1118 0.010027 0.0074 1.1193 + 5. B(H 5,C 0) 1.1197 0.010575 0.0151 1.1348 + 6. B(H 6,O 2) 0.9777 0.004554 -0.0005 0.9772 + 7. A(Cl 1,C 0,H 3) 89.74 0.013688 -2.38 87.36 + 8. A(Cl 1,C 0,H 4) 88.45 0.009002 -0.69 87.76 + 9. A(O 2,C 0,H 4) 87.72 -0.007857 -0.32 87.40 + 10. A(O 2,C 0,H 3) 91.82 -0.015820 3.00 94.81 + 11. A(Cl 1,C 0,H 5) 89.63 0.014577 -1.55 88.08 + 12. A(O 2,C 0,H 5) 92.62 -0.013603 1.86 94.48 + 13. A(H 3,C 0,H 5) 120.25 0.001219 -1.13 119.12 + 14. A(H 4,C 0,H 5) 120.21 0.000310 -0.52 119.69 + 15. A(H 3,C 0,H 4) 119.49 0.000106 1.54 121.03 + 16. A(C 0,O 2,H 6) 118.73 0.023610 2.01 120.75 + 17. D(H 6,O 2,C 0,H 4) 166.93 -0.000620 7.99 174.92 0.56 + 18. D(H 6,O 2,C 0,H 5) 46.78 -0.000960 7.99 54.77 0.57 + 19. D(H 6,O 2,C 0,H 3) -73.62 -0.000185 7.99 -65.63 0.58 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.819770 1.135835 -0.090795 + Cl -4.875025 1.180117 0.003665 + O -1.290583 1.042122 -0.047783 + H -2.846766 2.270673 -0.079255 + H -2.831643 0.556099 0.866555 + H -2.914679 0.589801 -1.081040 + H -0.748705 1.372712 -0.790777 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -5.328593 2.146417 -0.171578 + 1 Cl 17.0000 0 35.453 -9.212462 2.230099 0.006927 + 2 O 8.0000 0 15.999 -2.438848 1.969326 -0.090297 + 3 H 1.0000 0 1.008 -5.379608 4.290951 -0.149769 + 4 H 1.0000 0 1.008 -5.351030 1.050875 1.637551 + 5 H 1.0000 0 1.008 -5.507945 1.114563 -2.042870 + 6 H 1.0000 0 1.008 -1.414847 2.594049 -1.494352 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.057901251133 0.00000000 0.00000000 + O 1 2 0 1.532659416364 175.19052816 0.00000000 + H 1 2 3 1.135218007662 87.37909659 242.24942565 + H 1 2 4 1.119264658892 87.78152011 120.76572692 + H 1 2 5 1.134789023764 88.10202381 119.88096943 + H 3 1 5 0.977220994891 120.74587762 174.40738282 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.888869775295 0.00000000 0.00000000 + O 1 2 0 2.896306553503 175.19052816 0.00000000 + H 1 2 3 2.145251136778 87.37909659 242.24942565 + H 1 2 4 2.115103676683 87.78152011 120.76572692 + H 1 2 5 2.144440474694 88.10202381 119.88096943 + H 3 1 5 1.846680052662 120.74587762 174.40738282 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 510 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1593 + la=0 lb=0: 165 shell pairs + la=1 lb=0: 191 shell pairs + la=1 lb=1: 64 shell pairs + la=2 lb=0: 52 shell pairs + la=2 lb=1: 32 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 98.906878571678 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.873e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32598 +Total number of batches ... 513 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4657 +Time for grid setup = 0.250 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4105 +Total number of batches ... 67 +Average number of points per batch ... 61 +Average number of grid points per atom ... 586 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8837 +Total number of batches ... 141 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1262 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20083 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2869 +UseSFitting ... on + +Time for X-Grid setup = 0.258 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5050350999 0.000000000000 0.01134269 0.00047663 0.0238052 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -575.50592211 -0.0008870058 0.002210 0.002210 0.033901 0.001574 + *** Restarting incremental Fock matrix formation *** + 2 -575.50825148 -0.0023293700 0.001638 0.004473 0.013482 0.000669 + 3 -575.50832351 -0.0000720333 0.001862 0.001894 0.007838 0.000321 + 4 -575.50835563 -0.0000321252 0.000596 0.000803 0.002947 0.000141 + 5 -575.50836123 -0.0000055956 0.000233 0.000409 0.000711 0.000040 + 6 -575.50836140 -0.0000001712 0.000197 0.000215 0.000513 0.000025 + 7 -575.50836185 -0.0000004441 0.000023 0.000038 0.000128 0.000006 + 8 -575.50836185 -0.0000000090 0.000017 0.000034 0.000093 0.000004 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Old exchange energy = -8.528786489 Eh +New exchange energy = -8.528797030 Eh +Exchange energy change after final integration = -0.000010541 Eh +Total energy after final integration = -575.508372403 Eh +Final COS-X integration done in = 0.982 sec +Total Energy : -575.50837240 Eh -15660.37897 eV + Last Energy change ... -6.9476e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 7 sec + +Maximum memory used throughout the entire SCF-calculation: 48.1 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.508372402551 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.2 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.066951003 -0.006907988 0.019259899 + 2 Cl : 0.091351475 -0.001972753 -0.003513322 + 3 O : -0.074183775 0.010435759 -0.013785516 + 4 H : 0.011195883 0.021991748 -0.000058977 + 5 H : 0.012135161 -0.009462830 0.013323010 + 6 H : 0.011385755 -0.011020346 -0.018942221 + 7 H : 0.015016339 -0.003153460 0.003709921 + +Difference to translation invariance: + : -0.0000501654 -0.0000898703 -0.0000072048 + +Difference to rotation invariance: + : -0.0000495035 -0.0001536628 0.0006597954 + +Norm of the cartesian gradient ... 0.1447307629 +RMS gradient ... 0.0315828417 +MAX gradient ... 0.0913514752 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.360 sec + +One electron gradient .... 0.027 sec ( 1.1%) +RI-J Coulomb gradient .... 0.185 sec ( 7.8%) +COSX gradient .... 1.214 sec ( 51.4%) +XC gradient .... 0.738 sec ( 31.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.508372403 Eh +Current gradient norm .... 0.144730763 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + 0.014113301 0.168812489 0.218915610 0.220265073 0.316710560 +Hessian has 0 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue 0.01411330 and components: + 1. 0.23984870 + 2. -0.14650586 + 3. 0.04433551 + 4. 0.01023850 + 5. 0.02806270 + 6. 0.00029123 + 7. -0.11642990 + 8. -0.06753315 + 9. 0.02102315 + 10. 0.13559841 + 11. -0.07312993 + 12. 0.10348734 + 13. -0.05344894 + 14. -0.02501174 + 15. 0.05608730 + 16. 0.10501314 + 17. 0.50442246 + 18. 0.53136540 + 19. 0.55740495 + +Lambda that maximizes along the TS mode: 0.02426304 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.05516037 step = 0.05516037 +In cycle 2: lambdaN = -0.06008285 step = 0.00492248 +In cycle 3: lambdaN = -0.06010493 step = 0.00002208 +In cycle 4: lambdaN = -0.06010493 step = 0.00000000 +Lambda that minimizes along all other modes: -0.06010493 +Calculated stepsize too large ( 0.7518 > 0.3000). Scaled with 0.3991. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0688247202 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0640729189 RMS(Int)= 0.0665398225 + Iter 1: RMS(Cart)= 0.0042736334 RMS(Int)= 0.0059663052 + Iter 2: RMS(Cart)= 0.0006412302 RMS(Int)= 0.0005411087 + Iter 3: RMS(Cart)= 0.0000999870 RMS(Int)= 0.0001228236 + Iter 4: RMS(Cart)= 0.0000140068 RMS(Int)= 0.0000144687 + Iter 5: RMS(Cart)= 0.0000022744 RMS(Int)= 0.0000025145 + Iter 6: RMS(Cart)= 0.0000003266 RMS(Int)= 0.0000003937 + Iter 7: RMS(Cart)= 0.0000000509 RMS(Int)= 0.0000000478 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0135149368 0.0000050000 NO + RMS gradient 0.0280560219 0.0001000000 NO + MAX gradient 0.0914448335 0.0003000000 NO + RMS step 0.0688247202 0.0020000000 NO + MAX step 0.1197199804 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0634 Max(Angles) 6.40 + Max(Dihed) 6.86 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.0579 -0.091445 0.0067 2.0647 + 2. B(O 2,C 0) 1.5327 -0.059751 0.0634 1.5960 + 3. B(H 3,C 0) 1.1352 0.021731 -0.0337 1.1015 + 4. B(H 4,C 0) 1.1193 0.016163 -0.0178 1.1014 + 5. B(H 5,C 0) 1.1348 0.020871 -0.0278 1.1070 + 6. B(H 6,O 2) 0.9772 0.004450 -0.0041 0.9731 + 7. A(Cl 1,C 0,H 3) 87.38 0.013071 2.79 90.17 + 8. A(Cl 1,C 0,H 4) 87.78 0.011700 1.48 89.26 + 9. A(O 2,C 0,H 4) 87.42 -0.014211 0.59 88.01 + 10. A(O 2,C 0,H 3) 94.85 -0.011803 -3.68 91.17 + 11. A(Cl 1,C 0,H 5) 88.10 0.014650 1.13 89.23 + 12. A(O 2,C 0,H 5) 94.50 -0.013349 -2.41 92.09 + 13. A(H 3,C 0,H 5) 119.20 0.002187 1.82 121.02 + 14. A(H 4,C 0,H 5) 119.75 0.001123 0.97 120.72 + 15. A(H 3,C 0,H 4) 120.59 0.002029 -2.06 118.53 + 16. A(C 0,O 2,H 6) 120.75 0.027951 -6.40 114.34 + 17. D(H 6,O 2,C 0,H 4) 174.41 -0.000560 -6.86 167.55 0.50 + 18. D(H 6,O 2,C 0,H 5) 54.75 -0.000858 -6.86 47.89 0.53 + 19. D(H 6,O 2,C 0,H 3) -65.10 0.000483 -6.86 -71.96 0.56 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.837387 1.137892 -0.073876 + Cl -4.901555 1.173228 -0.046546 + O -1.243327 1.071126 -0.031803 + H -2.814358 2.238426 -0.033457 + H -2.848424 0.569824 0.869706 + H -2.873747 0.609700 -1.046058 + H -0.808371 1.347164 -0.857396 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -5.361885 2.150304 -0.139606 + 1 Cl 17.0000 0 35.453 -9.262597 2.217080 -0.087960 + 2 O 8.0000 0 15.999 -2.349548 2.024135 -0.060099 + 3 H 1.0000 0 1.008 -5.318367 4.230013 -0.063224 + 4 H 1.0000 0 1.008 -5.382742 1.076811 1.643506 + 5 H 1.0000 0 1.008 -5.430594 1.152166 -1.976762 + 6 H 1.0000 0 1.008 -1.527600 2.545770 -1.620244 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.064651221483 0.00000000 0.00000000 + O 1 2 0 1.596012501335 177.32459052 0.00000000 + H 1 2 3 1.101517273379 90.19000846 240.11202438 + H 1 2 4 1.101440213399 89.28199825 118.95112587 + H 1 2 5 1.106998158566 89.25248753 120.40982700 + H 3 1 5 0.973133240321 114.34228491 168.29991641 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.901625370668 0.00000000 0.00000000 + O 1 2 0 3.016026533838 177.32459052 0.00000000 + H 1 2 3 2.081565978470 90.19000846 240.11202438 + H 1 2 4 2.081420356213 89.28199825 118.95112587 + H 1 2 5 2.091923350445 89.25248753 120.40982700 + H 3 1 5 1.838955316023 114.34228491 168.29991641 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 510 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1587 + la=0 lb=0: 165 shell pairs + la=1 lb=0: 191 shell pairs + la=1 lb=1: 64 shell pairs + la=2 lb=0: 52 shell pairs + la=2 lb=1: 32 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 97.890708864473 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.820e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.002 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32604 +Total number of batches ... 513 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4658 +Time for grid setup = 0.245 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4105 +Total number of batches ... 67 +Average number of points per batch ... 61 +Average number of grid points per atom ... 586 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8832 +Total number of batches ... 140 +Average number of points per batch ... 63 +Average number of grid points per atom ... 1262 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20077 +Total number of batches ... 319 +Average number of points per batch ... 62 +Average number of grid points per atom ... 2868 +UseSFitting ... on + +Time for X-Grid setup = 0.263 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5119875508 0.000000000000 0.01124350 0.00061665 0.0283765 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -575.51350052 -0.0015129686 0.002843 0.002843 0.033212 0.001943 + *** Restarting incremental Fock matrix formation *** + 2 -575.51749435 -0.0039938352 0.002058 0.008571 0.017949 0.000813 + 3 -575.51761566 -0.0001213009 0.002039 0.003721 0.005625 0.000363 + 4 -575.51763727 -0.0000216147 0.001210 0.002610 0.003906 0.000212 + 5 -575.51765683 -0.0000195612 0.000264 0.000611 0.001069 0.000051 + 6 -575.51765696 -0.0000001246 0.000221 0.000289 0.000463 0.000026 + 7 -575.51765760 -0.0000006484 0.000029 0.000047 0.000121 0.000007 + 8 -575.51765762 -0.0000000106 0.000024 0.000025 0.000082 0.000003 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Old exchange energy = -8.530903643 Eh +New exchange energy = -8.530904564 Eh +Exchange energy change after final integration = -0.000000921 Eh +Total energy after final integration = -575.517658545 Eh +Final COS-X integration done in = 0.907 sec +Total Energy : -575.51765855 Eh -15660.63166 eV + Last Energy change ... -8.8970e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 7 sec + +Maximum memory used throughout the entire SCF-calculation: 48.1 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.517658545341 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.0 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.071678536 -0.001486539 0.009574347 + 2 Cl : 0.081024682 -0.001990092 -0.000730866 + 3 O : -0.058076592 0.007647797 -0.010135904 + 4 H : 0.015719187 0.005648496 0.000892711 + 5 H : 0.010108290 -0.003747163 0.006631907 + 6 H : 0.013950995 -0.004265086 -0.008094682 + 7 H : 0.008922663 -0.001843422 0.001917300 + +Difference to translation invariance: + : -0.0000293107 -0.0000360078 0.0000548137 + +Difference to rotation invariance: + : 0.0000977970 0.0001222582 0.0004237190 + +Norm of the cartesian gradient ... 0.1270445968 +RMS gradient ... 0.0277234039 +MAX gradient ... 0.0810246824 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.169 sec + +One electron gradient .... 0.019 sec ( 0.9%) +RI-J Coulomb gradient .... 0.173 sec ( 8.0%) +COSX gradient .... 1.049 sec ( 48.3%) +XC gradient .... 0.739 sec ( 34.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.517658545 Eh +Current gradient norm .... 0.127044597 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + 0.019842836 0.169498249 0.215242110 0.220127781 0.283497648 +Hessian has 0 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue 0.01984284 and components: + 1. 0.27226246 + 2. -0.26832200 + 3. 0.03347609 + 4. 0.00500308 + 5. 0.03010457 + 6. -0.00480887 + 7. -0.17387409 + 8. -0.10314244 + 9. 0.03257098 + 10. 0.19805208 + 11. -0.10359721 + 12. 0.15376839 + 13. -0.09013206 + 14. -0.02487595 + 15. 0.08593481 + 16. 0.22031533 + 17. 0.43535848 + 18. 0.46407959 + 19. 0.51642531 + +Lambda that maximizes along the TS mode: 0.02947078 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.04340030 step = 0.04340030 +In cycle 2: lambdaN = -0.04582207 step = 0.00242177 +In cycle 3: lambdaN = -0.04582683 step = 0.00000475 +In cycle 4: lambdaN = -0.04582683 step = 0.00000000 +Lambda that minimizes along all other modes: -0.04582683 +Calculated stepsize too large ( 0.8844 > 0.3000). Scaled with 0.3392. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0688247202 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0703558486 RMS(Int)= 0.0669803324 + Iter 1: RMS(Cart)= 0.0040549875 RMS(Int)= 0.0055179672 + Iter 2: RMS(Cart)= 0.0005647265 RMS(Int)= 0.0004593058 + Iter 3: RMS(Cart)= 0.0000715900 RMS(Int)= 0.0000911797 + Iter 4: RMS(Cart)= 0.0000098462 RMS(Int)= 0.0000095668 + Iter 5: RMS(Cart)= 0.0000013975 RMS(Int)= 0.0000015894 + Iter 6: RMS(Cart)= 0.0000001850 RMS(Int)= 0.0000002094 + Iter 7: RMS(Cart)= 0.0000000270 RMS(Int)= 0.0000000266 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0092861428 0.0000050000 NO + RMS gradient 0.0237085100 0.0001000000 NO + MAX gradient 0.0810540612 0.0003000000 NO + RMS step 0.0688247202 0.0020000000 NO + MAX step 0.1017645577 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0539 Max(Angles) 5.83 + Max(Dihed) 5.83 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.0647 -0.081054 -0.0198 2.0449 0.27 + 2. B(O 2,C 0) 1.5960 -0.049548 0.0539 1.6499 0.27 + 3. B(H 3,C 0) 1.1015 0.006011 -0.0196 1.0819 + 4. B(H 4,C 0) 1.1014 0.007504 -0.0100 1.0915 + 5. B(H 5,C 0) 1.1070 0.008688 -0.0202 1.0868 + 6. B(H 6,O 2) 0.9731 0.001853 -0.0006 0.9725 + 7. A(Cl 1,C 0,H 3) 90.19 0.015340 4.91 95.10 + 8. A(Cl 1,C 0,H 4) 89.28 0.012246 2.87 92.15 + 9. A(O 2,C 0,H 4) 88.04 -0.008934 -0.24 87.80 + 10. A(O 2,C 0,H 3) 91.14 -0.017149 -5.80 85.34 + 11. A(Cl 1,C 0,H 5) 89.25 0.014135 2.43 91.68 + 12. A(O 2,C 0,H 5) 92.06 -0.015596 -4.29 87.78 + 13. A(H 3,C 0,H 5) 120.64 0.000665 3.16 123.80 + 14. A(H 4,C 0,H 5) 120.39 0.000761 0.86 121.25 + 15. A(H 3,C 0,H 4) 118.95 -0.000350 -3.06 115.89 + 16. A(C 0,O 2,H 6) 114.34 0.016705 -5.83 108.51 + 17. D(H 6,O 2,C 0,H 4) 168.30 -0.000216 -5.83 162.47 0.44 + 18. D(H 6,O 2,C 0,H 5) 47.95 -0.001072 -5.83 42.12 0.46 + 19. D(H 6,O 2,C 0,H 3) -72.77 -0.000121 -5.83 -78.60 0.52 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.868774 1.139514 -0.058596 + Cl -4.912926 1.166470 -0.106659 + O -1.219543 1.105023 -0.028638 + H -2.759378 2.212786 0.022849 + H -2.856269 0.582415 0.879928 + H -2.820329 0.618264 -1.011018 + H -0.889952 1.322888 -0.917296 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -5.421197 2.153370 -0.110730 + 1 Cl 17.0000 0 35.453 -9.284085 2.204309 -0.201556 + 2 O 8.0000 0 15.999 -2.304602 2.088192 -0.054119 + 3 H 1.0000 0 1.008 -5.214468 4.181559 0.043179 + 4 H 1.0000 0 1.008 -5.397566 1.100605 1.662823 + 5 H 1.0000 0 1.008 -5.329649 1.168350 -1.910547 + 6 H 1.0000 0 1.008 -1.681765 2.499895 -1.733439 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.044894785803 0.00000000 0.00000000 + O 1 2 0 1.649863985886 179.46181200 0.00000000 + H 1 2 3 1.081902528547 95.15041985 149.51933854 + H 1 2 4 1.091486496400 92.20018711 116.48852881 + H 1 2 5 1.086809958867 91.73543253 120.66370212 + H 3 1 4 0.972526503037 108.51160555 279.85586798 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.864291117851 0.00000000 0.00000000 + O 1 2 0 3.117791091544 179.46181200 0.00000000 + H 1 2 3 2.044499482551 95.15041985 149.51933854 + H 1 2 4 2.062610557069 92.20018711 116.48852881 + H 1 2 5 2.053773181877 91.73543253 120.66370212 + H 3 1 4 1.837808748720 108.51160555 279.85586798 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 510 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1589 + la=0 lb=0: 165 shell pairs + la=1 lb=0: 191 shell pairs + la=1 lb=1: 64 shell pairs + la=2 lb=0: 52 shell pairs + la=2 lb=1: 32 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 97.571438985451 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.556e-03 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.003 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32593 +Total number of batches ... 512 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4656 +Time for grid setup = 0.265 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4108 +Total number of batches ... 66 +Average number of points per batch ... 62 +Average number of grid points per atom ... 587 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8832 +Total number of batches ... 141 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1262 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20082 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2869 +UseSFitting ... on + +Time for X-Grid setup = 0.242 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5090867633 0.000000000000 0.01170325 0.00063634 0.0278024 0.7000 + 1 -575.5106007925 -0.001514029128 0.01047995 0.00061384 0.0201483 0.7000 + ***Turning on DIIS*** + 2 -575.5117764882 -0.001175695753 0.02841904 0.00165281 0.0143541 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 3 -575.51471458 -0.0029380880 0.001112 0.001112 0.004934 0.000251 + *** Restarting incremental Fock matrix formation *** + 4 -575.51476490 -0.0000503282 0.000588 0.002185 0.005046 0.000247 + 5 -575.51477267 -0.0000077705 0.000834 0.000978 0.002049 0.000116 + 6 -575.51477764 -0.0000049627 0.000313 0.000662 0.001056 0.000061 + 7 -575.51477843 -0.0000007903 0.000148 0.000169 0.000318 0.000021 + 8 -575.51477857 -0.0000001385 0.000066 0.000128 0.000265 0.000015 + 9 -575.51477866 -0.0000000899 0.000014 0.000020 0.000057 0.000003 + 10 -575.51477866 -0.0000000024 0.000006 0.000016 0.000029 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Old exchange energy = -8.531771598 Eh +New exchange energy = -8.531765343 Eh +Exchange energy change after final integration = 0.000006256 Eh +Total energy after final integration = -575.514772404 Eh +Final COS-X integration done in = 0.878 sec +Total Energy : -575.51477240 Eh -15660.55312 eV + Last Energy change ... -6.6768e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 8 sec + +Maximum memory used throughout the entire SCF-calculation: 48.1 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.514772403689 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.1 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.066469365 0.001189933 -0.001545059 + 2 Cl : 0.072163250 -0.002287708 0.001329690 + 3 O : -0.059013929 0.006700419 -0.006419631 + 4 H : 0.021506594 -0.007734977 0.002608976 + 5 H : 0.009846847 0.001382855 0.002250681 + 6 H : 0.017535843 0.001553050 0.002728681 + 7 H : 0.004356696 -0.000858093 -0.000940692 + +Difference to translation invariance: + : -0.0000740634 -0.0000545216 0.0000126470 + +Difference to rotation invariance: + : -0.0000307898 0.0001437901 0.0005298265 + +Norm of the cartesian gradient ... 0.1190644410 +RMS gradient ... 0.0259819911 +MAX gradient ... 0.0721632504 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.269 sec + +One electron gradient .... 0.022 sec ( 1.0%) +RI-J Coulomb gradient .... 0.177 sec ( 7.8%) +COSX gradient .... 1.060 sec ( 46.7%) +XC gradient .... 0.819 sec ( 36.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.514772404 Eh +Current gradient norm .... 0.119064441 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + 0.011331069 0.174484124 0.208826979 0.220085642 0.265018657 +Hessian has 0 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue 0.01133107 and components: + 1. 0.32643315 + 2. -0.33010666 + 3. 0.00597768 + 4. -0.00635886 + 5. 0.01030020 + 6. 0.00024419 + 7. -0.25659511 + 8. -0.15252639 + 9. 0.06143454 + 10. 0.28339848 + 11. -0.15184256 + 12. 0.21381212 + 13. -0.09546028 + 14. 0.00322672 + 15. 0.13432471 + 16. 0.22401564 + 17. 0.34910778 + 18. 0.35654741 + 19. 0.46472694 + +Lambda that maximizes along the TS mode: 0.03305693 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.03705385 step = 0.03705385 +In cycle 2: lambdaN = -0.03837527 step = 0.00132142 +In cycle 3: lambdaN = -0.03837642 step = 0.00000115 +In cycle 4: lambdaN = -0.03837642 step = 0.00000000 +Lambda that minimizes along all other modes: -0.03837642 +Calculated stepsize too large ( 0.8721 > 0.3000). Scaled with 0.3440. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0688247202 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0653604488 RMS(Int)= 0.0672966341 + Iter 1: RMS(Cart)= 0.0039162147 RMS(Int)= 0.0053459598 + Iter 2: RMS(Cart)= 0.0005464646 RMS(Int)= 0.0004524344 + Iter 3: RMS(Cart)= 0.0000672137 RMS(Int)= 0.0000875795 + Iter 4: RMS(Cart)= 0.0000094131 RMS(Int)= 0.0000090081 + Iter 5: RMS(Cart)= 0.0000012906 RMS(Int)= 0.0000015249 + Iter 6: RMS(Cart)= 0.0000001717 RMS(Int)= 0.0000001867 + Iter 7: RMS(Cart)= 0.0000000246 RMS(Int)= 0.0000000259 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change 0.0028861417 0.0000050000 NO + RMS gradient 0.0232658122 0.0001000000 NO + MAX gradient 0.0722084903 0.0003000000 NO + RMS step 0.0688247202 0.0020000000 NO + MAX step 0.1031981497 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0546 Max(Angles) 5.91 + Max(Dihed) 5.91 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.0449 -0.072208 -0.0167 2.0282 0.33 + 2. B(O 2,C 0) 1.6499 -0.054869 0.0546 1.7045 0.33 + 3. B(H 3,C 0) 1.0819 -0.005293 -0.0045 1.0774 + 4. B(H 4,C 0) 1.0915 0.001336 -0.0037 1.0878 + 5. B(H 5,C 0) 1.0868 -0.002356 -0.0073 1.0795 + 6. B(H 6,O 2) 0.9725 0.002146 -0.0022 0.9703 + 7. A(Cl 1,C 0,H 3) 95.15 0.020117 5.28 100.43 0.26 + 8. A(Cl 1,C 0,H 4) 92.20 0.015260 3.11 95.31 + 9. A(O 2,C 0,H 4) 87.84 -0.004303 -0.94 86.89 + 10. A(O 2,C 0,H 3) 85.31 -0.024640 -5.90 79.41 0.28 + 11. A(Cl 1,C 0,H 5) 91.74 0.014985 2.75 94.48 + 12. A(O 2,C 0,H 5) 87.78 -0.020908 -4.23 83.56 + 13. A(H 3,C 0,H 5) 122.50 -0.002419 2.44 124.94 + 14. A(H 4,C 0,H 5) 120.55 -0.001220 -0.18 120.37 + 15. A(H 3,C 0,H 4) 116.13 -0.005511 -3.40 112.73 + 16. A(C 0,O 2,H 6) 108.51 0.007146 -5.91 102.60 + 17. D(H 6,O 2,C 0,H 4) 163.41 0.000592 -5.91 157.50 0.35 + 18. D(H 6,O 2,C 0,H 5) 42.72 0.000126 -5.91 36.81 0.36 + 19. D(H 6,O 2,C 0,H 3) -80.14 -0.002438 -5.91 -86.06 0.46 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.900896 1.144354 -0.049810 + Cl -4.926153 1.157603 -0.157700 + O -1.196578 1.143747 -0.026766 + H -2.706100 2.196575 0.075480 + H -2.854414 0.591275 0.885771 + H -2.770783 0.624548 -0.986891 + H -0.972247 1.289257 -0.959514 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -5.481899 2.162515 -0.094127 + 1 Cl 17.0000 0 35.453 -9.309079 2.187553 -0.298011 + 2 O 8.0000 0 15.999 -2.261204 2.161369 -0.050580 + 3 H 1.0000 0 1.008 -5.113788 4.150924 0.142637 + 4 H 1.0000 0 1.008 -5.394060 1.117348 1.673865 + 5 H 1.0000 0 1.008 -5.236022 1.180226 -1.864954 + 6 H 1.0000 0 1.008 -1.837280 2.436343 -1.813219 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.028171718613 0.00000000 0.00000000 + O 1 2 0 1.704474094513 177.69787322 0.00000000 + H 1 2 3 1.077409899662 100.38990956 87.37747225 + H 1 2 4 1.087826969851 95.26375069 114.44673532 + H 1 2 5 1.079466416094 94.43495682 120.48897797 + H 3 1 4 0.970317827766 102.59878745 272.19591536 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.832689100742 0.00000000 0.00000000 + O 1 2 0 3.220989240994 177.69787322 0.00000000 + H 1 2 3 2.036009644336 100.38990956 87.37747225 + H 1 2 4 2.055695054113 95.26375069 114.44673532 + H 1 2 5 2.039895897183 94.43495682 120.48897797 + H 3 1 4 1.833634957339 102.59878745 272.19591536 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 510 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1587 + la=0 lb=0: 165 shell pairs + la=1 lb=0: 191 shell pairs + la=1 lb=1: 64 shell pairs + la=2 lb=0: 52 shell pairs + la=2 lb=1: 32 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 97.118287594657 Eh + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.517e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32587 +Total number of batches ... 514 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4655 +Time for grid setup = 0.252 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4114 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 588 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8842 +Total number of batches ... 142 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1263 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20068 +Total number of batches ... 318 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2867 +UseSFitting ... on + +Time for X-Grid setup = 0.251 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5044926565 0.000000000000 0.01181068 0.00062368 0.0267787 0.7000 + 1 -575.5059508138 -0.001458157289 0.01061937 0.00060260 0.0194948 0.7000 + ***Turning on DIIS*** + 2 -575.5070882220 -0.001137408225 0.02824004 0.00162712 0.0142027 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 3 -575.50994152 -0.0028533021 0.000989 0.000989 0.005391 0.000255 + *** Restarting incremental Fock matrix formation *** + 4 -575.50998380 -0.0000422710 0.000543 0.002083 0.005307 0.000253 + 5 -575.50999398 -0.0000101885 0.000500 0.001121 0.002505 0.000133 + 6 -575.50999437 -0.0000003850 0.000447 0.000791 0.001076 0.000070 + 7 -575.50999633 -0.0000019604 0.000095 0.000223 0.000437 0.000024 + 8 -575.50999632 0.0000000107 0.000072 0.000117 0.000237 0.000013 + 9 -575.50999643 -0.0000001115 0.000009 0.000027 0.000049 0.000003 + 10 -575.50999643 0.0000000010 0.000007 0.000016 0.000029 0.000002 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Old exchange energy = -8.530103660 Eh +New exchange energy = -8.530094264 Eh +Exchange energy change after final integration = 0.000009396 Eh +Total energy after final integration = -575.509987035 Eh +Final COS-X integration done in = 0.879 sec +Total Energy : -575.50998704 Eh -15660.42291 eV + Last Energy change ... -2.2166e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.4409e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 8 sec + +Maximum memory used throughout the entire SCF-calculation: 48.1 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.509987035306 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.1 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.055841569 0.001377832 -0.010228726 + 2 Cl : 0.062019596 -0.002367024 0.002389279 + 3 O : -0.061176917 0.006292517 -0.003393798 + 4 H : 0.025529088 -0.012522796 0.004935529 + 5 H : 0.010931362 0.004653760 0.000875093 + 6 H : 0.019604220 0.003782943 0.007148342 + 7 H : -0.001167920 -0.001275156 -0.001673023 + +Difference to translation invariance: + : -0.0001021402 -0.0000579252 0.0000526961 + +Difference to rotation invariance: + : 0.0000789366 0.0001734898 0.0005620749 + +Norm of the cartesian gradient ... 0.1109352634 +RMS gradient ... 0.0242080591 +MAX gradient ... 0.0620195956 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.364 sec + +One electron gradient .... 0.030 sec ( 1.3%) +RI-J Coulomb gradient .... 0.198 sec ( 8.4%) +COSX gradient .... 1.142 sec ( 48.3%) +XC gradient .... 0.803 sec ( 34.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.509987035 Eh +Current gradient norm .... 0.110935263 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + 0.005135054 0.172410377 0.208988028 0.220113926 0.262444902 +Hessian has 0 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue 0.00513505 and components: + 1. 0.28975656 + 2. -0.35918599 + 3. 0.00258852 + 4. -0.01085739 + 5. 0.00282590 + 6. 0.00282621 + 7. -0.28130894 + 8. -0.16919783 + 9. 0.07936723 + 10. 0.30771592 + 11. -0.16499315 + 12. 0.21727899 + 13. -0.02968768 + 14. 0.05614740 + 15. 0.15254020 + 16. 0.23068914 + 17. 0.34395438 + 18. 0.31627749 + 19. 0.45259949 + +Lambda that maximizes along the TS mode: 0.02864999 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.03467987 step = 0.03467987 +In cycle 2: lambdaN = -0.03568479 step = 0.00100493 +In cycle 3: lambdaN = -0.03568539 step = 0.00000059 +In cycle 4: lambdaN = -0.03568539 step = 0.00000000 +Lambda that minimizes along all other modes: -0.03568539 +Calculated stepsize too large ( 0.8399 > 0.3000). Scaled with 0.3572. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0688247202 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0605937195 RMS(Int)= 0.0679092313 + Iter 1: RMS(Cart)= 0.0039101648 RMS(Int)= 0.0051877762 + Iter 2: RMS(Cart)= 0.0005480033 RMS(Int)= 0.0004817460 + Iter 3: RMS(Cart)= 0.0000700116 RMS(Int)= 0.0000887817 + Iter 4: RMS(Cart)= 0.0000099398 RMS(Int)= 0.0000097300 + Iter 5: RMS(Cart)= 0.0000013805 RMS(Int)= 0.0000016221 + Iter 6: RMS(Cart)= 0.0000001872 RMS(Int)= 0.0000002010 + Iter 7: RMS(Cart)= 0.0000000271 RMS(Int)= 0.0000000291 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change 0.0047853684 0.0000050000 NO + RMS gradient 0.0235737682 0.0001000000 NO + MAX gradient 0.0623836414 0.0003000000 NO + RMS step 0.0688247202 0.0020000000 NO + MAX step 0.1071597021 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0567 Max(Angles) 6.14 + Max(Dihed) 6.14 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.0282 -0.062088 -0.0072 2.0210 0.29 + 2. B(O 2,C 0) 1.7045 -0.062384 0.0567 1.7612 0.36 + 3. B(H 3,C 0) 1.0774 -0.007030 -0.0027 1.0747 + 4. B(H 4,C 0) 1.0878 -0.001155 -0.0015 1.0863 + 5. B(H 5,C 0) 1.0795 -0.005661 -0.0038 1.0757 + 6. B(H 6,O 2) 0.9703 0.001165 -0.0024 0.9679 + 7. A(Cl 1,C 0,H 3) 100.39 0.023773 5.18 105.57 0.28 + 8. A(Cl 1,C 0,H 4) 95.26 0.016948 3.12 98.39 + 9. A(O 2,C 0,H 4) 86.87 -0.002542 -1.35 85.53 + 10. A(O 2,C 0,H 3) 79.51 -0.028643 -5.71 73.81 0.31 + 11. A(Cl 1,C 0,H 5) 94.43 0.015601 2.74 97.17 + 12. A(O 2,C 0,H 5) 83.74 -0.023680 -3.72 80.03 + 13. A(H 3,C 0,H 5) 123.33 -0.006611 0.58 123.91 + 14. A(H 4,C 0,H 5) 119.78 -0.004005 -1.52 118.26 + 15. A(H 3,C 0,H 4) 112.88 -0.011659 -3.34 109.54 + 16. A(C 0,O 2,H 6) 102.60 -0.002693 -6.14 96.46 + 17. D(H 6,O 2,C 0,H 4) 158.24 0.001330 -6.14 152.10 0.34 + 18. D(H 6,O 2,C 0,H 5) 37.82 0.001963 -6.14 31.68 0.32 + 19. D(H 6,O 2,C 0,H 3) -87.80 -0.005997 -6.14 -93.94 0.45 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.930988 1.151960 -0.045831 + Cl -4.946230 1.149027 -0.198205 + O -1.170303 1.187873 -0.024502 + H -2.657361 2.178426 0.116647 + H -2.843372 0.595951 0.883292 + H -2.727916 0.636117 -0.967666 + H -1.051001 1.248006 -0.983165 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -5.538764 2.176889 -0.086608 + 1 Cl 17.0000 0 35.453 -9.347020 2.171347 -0.374553 + 2 O 8.0000 0 15.999 -2.211551 2.244755 -0.046302 + 3 H 1.0000 0 1.008 -5.021684 4.116628 0.220430 + 4 H 1.0000 0 1.008 -5.373194 1.126184 1.669180 + 5 H 1.0000 0 1.008 -5.155014 1.202087 -1.828623 + 6 H 1.0000 0 1.008 -1.986104 2.358390 -1.857913 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.020996874642 0.00000000 0.00000000 + O 1 2 0 1.761180566304 176.21157585 0.00000000 + H 1 2 3 1.074663905125 105.46657428 81.18421989 + H 1 2 4 1.086320339237 98.28903791 113.31522585 + H 1 2 5 1.075691214093 97.06167522 119.93199123 + H 3 1 4 0.967927977097 96.45898918 264.58981787 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.819130610584 0.00000000 0.00000000 + O 1 2 0 3.328148942700 176.21157585 0.00000000 + H 1 2 3 2.030820466696 105.46657428 81.18421989 + H 1 2 4 2.052847934867 98.28903791 113.31522585 + H 1 2 5 2.032761799302 97.06167522 119.93199123 + H 3 1 4 1.829118794074 96.45898918 264.58981787 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 508 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1585 + la=0 lb=0: 164 shell pairs + la=1 lb=0: 191 shell pairs + la=1 lb=1: 64 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 32 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 96.464166965092 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.542e-03 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32579 +Total number of batches ... 512 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4654 +Time for grid setup = 0.281 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4110 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 587 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8840 +Total number of batches ... 142 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1263 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20080 +Total number of batches ... 316 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2869 +UseSFitting ... on + +Time for X-Grid setup = 0.274 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5001119531 0.000000000000 0.01207750 0.00061021 0.0260010 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -575.50153339 -0.0014214362 0.002842 0.002842 0.036310 0.001957 + *** Restarting incremental Fock matrix formation *** + 2 -575.50533695 -0.0038035585 0.001603 0.006311 0.013898 0.000784 + 3 -575.50545675 -0.0001198027 0.001966 0.003788 0.010608 0.000488 + 4 -575.50545682 -0.0000000656 0.001323 0.002728 0.006253 0.000299 + 5 -575.50549259 -0.0000357719 0.000169 0.000374 0.001077 0.000052 + 6 -575.50549285 -0.0000002604 0.000137 0.000124 0.000421 0.000024 + 7 -575.50549344 -0.0000005901 0.000021 0.000046 0.000125 0.000007 + 8 -575.50549343 0.0000000042 0.000024 0.000026 0.000087 0.000004 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Old exchange energy = -8.527756881 Eh +New exchange energy = -8.527756150 Eh +Exchange energy change after final integration = 0.000000731 Eh +Total energy after final integration = -575.505492719 Eh +Final COS-X integration done in = 0.947 sec +Total Energy : -575.50549272 Eh -15660.30061 eV + Last Energy change ... -1.5398e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.7764e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 7 sec + +Maximum memory used throughout the entire SCF-calculation: 48.1 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.505492719031 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.3 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.042537778 0.003389421 -0.017016750 + 2 Cl : 0.050691231 -0.002176423 0.002552644 + 3 O : -0.062851815 0.005987933 -0.000685459 + 4 H : 0.027642580 -0.016519869 0.007011951 + 5 H : 0.012967207 0.006910230 0.000384040 + 6 H : 0.021243777 0.005016671 0.009284430 + 7 H : -0.007201840 -0.002609348 -0.001521173 + +Difference to translation invariance: + : -0.0000466376 -0.0000013858 0.0000096834 + +Difference to rotation invariance: + : 0.0000200149 0.0000864963 0.0001451398 + +Norm of the cartesian gradient ... 0.1029754235 +RMS gradient ... 0.0224710797 +MAX gradient ... 0.0628518151 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.576 sec + +One electron gradient .... 0.028 sec ( 1.1%) +RI-J Coulomb gradient .... 0.181 sec ( 7.0%) +COSX gradient .... 1.287 sec ( 50.0%) +XC gradient .... 0.870 sec ( 33.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.505492719 Eh +Current gradient norm .... 0.102975424 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + 0.001146436 0.169596792 0.209409745 0.220155247 0.261681150 +Hessian has 0 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue 0.00114644 and components: + 1. 0.24675143 + 2. -0.36854760 + 3. 0.00003664 + 4. -0.01155726 + 5. 0.00353692 + 6. 0.00600534 + 7. -0.29058227 + 8. -0.17455282 + 9. 0.09457185 + 10. 0.32333453 + 11. -0.16673131 + 12. 0.19937059 + 13. 0.05239275 + 14. 0.10333436 + 15. 0.14647412 + 16. 0.23134370 + 17. 0.36370015 + 18. 0.30703837 + 19. 0.43842054 + +Lambda that maximizes along the TS mode: 0.02456452 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.03250850 step = 0.03250850 +In cycle 2: lambdaN = -0.03326229 step = 0.00075379 +In cycle 3: lambdaN = -0.03326258 step = 0.00000029 +In cycle 4: lambdaN = -0.03326258 step = 0.00000000 +Lambda that minimizes along all other modes: -0.03326258 +Calculated stepsize too large ( 0.8062 > 0.3000). Scaled with 0.3721. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0688247202 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0543226736 RMS(Int)= 0.0684990271 + Iter 1: RMS(Cart)= 0.0036793018 RMS(Int)= 0.0046188202 + Iter 2: RMS(Cart)= 0.0004708505 RMS(Int)= 0.0004553306 + Iter 3: RMS(Cart)= 0.0000593605 RMS(Int)= 0.0000738180 + Iter 4: RMS(Cart)= 0.0000080358 RMS(Int)= 0.0000081809 + Iter 5: RMS(Cart)= 0.0000010580 RMS(Int)= 0.0000012679 + Iter 6: RMS(Cart)= 0.0000001405 RMS(Int)= 0.0000001489 + Iter 7: RMS(Cart)= 0.0000000189 RMS(Int)= 0.0000000216 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change 0.0044943163 0.0000050000 NO + RMS gradient 0.0240756286 0.0001000000 NO + MAX gradient 0.0699777273 0.0003000000 NO + RMS step 0.0688247202 0.0020000000 NO + MAX step 0.1116411727 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0591 Max(Angles) 5.65 + Max(Dihed) 6.40 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.0210 -0.050743 -0.0007 2.0203 + 2. B(O 2,C 0) 1.7612 -0.069978 0.0591 1.8203 0.37 + 3. B(H 3,C 0) 1.0747 -0.007679 -0.0016 1.0731 + 4. B(H 4,C 0) 1.0863 -0.002164 -0.0008 1.0855 + 5. B(H 5,C 0) 1.0757 -0.006349 -0.0033 1.0724 + 6. B(H 6,O 2) 0.9679 0.000457 -0.0027 0.9652 + 7. A(Cl 1,C 0,H 3) 105.47 0.025556 4.96 110.42 0.29 + 8. A(Cl 1,C 0,H 4) 98.29 0.017691 3.00 101.29 + 9. A(O 2,C 0,H 4) 85.38 -0.002532 -1.62 83.76 + 10. A(O 2,C 0,H 3) 73.99 -0.029251 -5.65 68.34 0.32 + 11. A(Cl 1,C 0,H 5) 97.06 0.015691 2.58 99.64 + 12. A(O 2,C 0,H 5) 80.30 -0.024743 -2.93 77.36 + 13. A(H 3,C 0,H 5) 122.65 -0.010902 -1.48 121.17 + 14. A(H 4,C 0,H 5) 118.18 -0.006657 -2.63 115.55 + 15. A(H 3,C 0,H 4) 109.82 -0.017263 -2.75 107.07 + 16. A(C 0,O 2,H 6) 96.46 -0.013466 -5.62 90.84 + 17. D(H 6,O 2,C 0,H 4) 152.44 0.001763 -6.40 146.04 0.36 + 18. D(H 6,O 2,C 0,H 5) 32.80 0.003312 -6.40 26.40 0.31 + 19. D(H 6,O 2,C 0,H 3) -95.41 -0.009701 -6.40 -101.81 0.44 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 10 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.961145 1.160177 -0.045241 + Cl -4.973354 1.141435 -0.225003 + O -1.142681 1.237758 -0.022621 + H -2.612596 2.157714 0.141526 + H -2.825842 0.594446 0.871298 + H -2.696584 0.653514 -0.952623 + H -1.114968 1.202316 -0.986766 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -5.595754 2.192417 -0.085493 + 1 Cl 17.0000 0 35.453 -9.398276 2.157000 -0.425194 + 2 O 8.0000 0 15.999 -2.159355 2.339024 -0.042747 + 3 H 1.0000 0 1.008 -4.937091 4.077489 0.267445 + 4 H 1.0000 0 1.008 -5.340067 1.123339 1.646515 + 5 H 1.0000 0 1.008 -5.095805 1.234963 -1.800197 + 6 H 1.0000 0 1.008 -2.106984 2.272047 -1.864718 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.020308894668 0.00000000 0.00000000 + O 1 2 0 1.820258530245 175.21140651 0.00000000 + H 1 2 3 1.073056189357 110.34227486 75.29479507 + H 1 2 4 1.085542639239 101.21153541 113.35599266 + H 1 2 5 1.072400401059 99.55778967 119.05088065 + H 3 1 6 0.965194727645 90.84262421 27.44329298 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.817830516847 0.00000000 0.00000000 + O 1 2 0 3.439790115097 175.21140651 0.00000000 + H 1 2 3 2.027782324193 110.34227486 75.29479507 + H 1 2 4 2.051378294855 101.21153541 113.35599266 + H 1 2 5 2.026543063908 99.55778967 119.05088065 + H 3 1 6 1.823953701153 90.84262421 27.44329298 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 509 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1589 + la=0 lb=0: 165 shell pairs + la=1 lb=0: 191 shell pairs + la=1 lb=1: 64 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 32 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 95.675921235666 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.570e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32578 +Total number of batches ... 514 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4654 +Time for grid setup = 0.274 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4104 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 586 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8833 +Total number of batches ... 142 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1262 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20092 +Total number of batches ... 319 +Average number of points per batch ... 62 +Average number of grid points per atom ... 2870 +UseSFitting ... on + +Time for X-Grid setup = 0.272 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.4963591413 0.000000000000 0.01301000 0.00059152 0.0269965 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -575.49768473 -0.0013255853 0.003048 0.003048 0.038829 0.001913 + *** Restarting incremental Fock matrix formation *** + 2 -575.50125550 -0.0035707763 0.001485 0.006988 0.019401 0.000895 + 3 -575.50138418 -0.0001286801 0.001690 0.004419 0.010535 0.000559 + 4 -575.50137115 0.0000130379 0.001699 0.003187 0.006199 0.000345 + 5 -575.50141516 -0.0000440130 0.000221 0.000497 0.001291 0.000060 + 6 -575.50141548 -0.0000003196 0.000165 0.000167 0.000545 0.000029 + 7 -575.50141621 -0.0000007355 0.000024 0.000051 0.000112 0.000006 + 8 -575.50141621 0.0000000055 0.000031 0.000029 0.000069 0.000003 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Old exchange energy = -8.525419989 Eh +New exchange energy = -8.525423923 Eh +Exchange energy change after final integration = -0.000003934 Eh +Total energy after final integration = -575.501420156 Eh +Final COS-X integration done in = 0.829 sec +Total Energy : -575.50142016 Eh -15660.18979 eV + Last Energy change ... -1.4039e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.8850e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 7 sec + +Maximum memory used throughout the entire SCF-calculation: 48.1 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.501420155957 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.1 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.028002866 0.005843042 -0.021405467 + 2 Cl : 0.039207350 -0.001739497 0.002051046 + 3 O : -0.064204633 0.005639389 0.000180828 + 4 H : 0.027940730 -0.020091825 0.008267402 + 5 H : 0.015055613 0.008353727 -0.000248264 + 6 H : 0.022580315 0.006309543 0.011254495 + 7 H : -0.012594673 -0.004301663 -0.000085884 + +Difference to translation invariance: + : -0.0000181637 0.0000127166 0.0000141564 + +Difference to rotation invariance: + : 0.0000094017 0.0001142446 -0.0001392450 + +Norm of the cartesian gradient ... 0.0968386836 +RMS gradient ... 0.0211319332 +MAX gradient ... 0.0642046327 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.287 sec + +One electron gradient .... 0.025 sec ( 1.1%) +RI-J Coulomb gradient .... 0.180 sec ( 7.9%) +COSX gradient .... 1.089 sec ( 47.6%) +XC gradient .... 0.807 sec ( 35.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.501420156 Eh +Current gradient norm .... 0.096838684 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.003524005 0.167273539 0.209113957 0.220156606 0.261548842 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.00352400 and components: + 1. -0.20915137 + 2. 0.37345009 + 3. 0.00553881 + 4. 0.01150410 + 5. -0.00125726 + 6. -0.00896589 + 7. 0.29600773 + 8. 0.17131903 + 9. -0.11120136 + 10. -0.33810645 + 11. 0.16110371 + 12. -0.16741805 + 13. -0.13133002 + 14. -0.13691096 + 15. -0.13071215 + 16. -0.20805331 + 17. -0.39049810 + 18. -0.31245775 + 19. -0.41524377 + +Lambda that maximizes along the TS mode: 0.01885089 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.03071352 step = 0.03071352 +In cycle 2: lambdaN = -0.03127016 step = 0.00055664 +In cycle 3: lambdaN = -0.03127030 step = 0.00000013 +In cycle 4: lambdaN = -0.03127030 step = 0.00000000 +Lambda that minimizes along all other modes: -0.03127030 +Calculated stepsize too large ( 0.7601 > 0.3000). Scaled with 0.3947. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0688247202 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0480414136 RMS(Int)= 0.0687890182 + Iter 1: RMS(Cart)= 0.0031618729 RMS(Int)= 0.0037149826 + Iter 2: RMS(Cart)= 0.0003317459 RMS(Int)= 0.0003735637 + Iter 3: RMS(Cart)= 0.0000392610 RMS(Int)= 0.0000475769 + Iter 4: RMS(Cart)= 0.0000046071 RMS(Int)= 0.0000052418 + Iter 5: RMS(Cart)= 0.0000005481 RMS(Int)= 0.0000006647 + Iter 6: RMS(Cart)= 0.0000000652 RMS(Int)= 0.0000000737 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change 0.0040725631 0.0000050000 NO + RMS gradient 0.0247217012 0.0001000000 NO + MAX gradient 0.0766592306 0.0003000000 NO + RMS step 0.0688247202 0.0020000000 NO + MAX step 0.1184033563 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0627 Max(Angles) 5.49 + Max(Dihed) 6.78 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.0203 -0.039219 0.0043 2.0246 + 2. B(O 2,C 0) 1.8203 -0.076659 0.0627 1.8829 0.37 + 3. B(H 3,C 0) 1.0731 -0.008166 0.0001 1.0732 + 4. B(H 4,C 0) 1.0855 -0.002686 -0.0005 1.0851 + 5. B(H 5,C 0) 1.0724 -0.006929 -0.0021 1.0703 + 6. B(H 6,O 2) 0.9652 -0.000118 -0.0030 0.9622 + 7. A(Cl 1,C 0,H 3) 110.34 0.025381 4.59 114.93 0.30 + 8. A(Cl 1,C 0,H 4) 101.21 0.017945 2.59 103.81 + 9. A(O 2,C 0,H 4) 83.52 -0.002920 -1.83 81.69 + 10. A(O 2,C 0,H 3) 68.51 -0.027800 -5.49 63.02 0.34 + 11. A(Cl 1,C 0,H 5) 99.56 0.015453 2.19 101.75 + 12. A(O 2,C 0,H 5) 77.54 -0.025021 -1.80 75.73 + 13. A(H 3,C 0,H 5) 120.42 -0.014641 -3.25 117.17 + 14. A(H 4,C 0,H 5) 115.94 -0.008795 -3.28 112.66 + 15. A(H 3,C 0,H 4) 107.28 -0.021218 -1.94 105.34 + 16. A(C 0,O 2,H 6) 90.84 -0.023278 -4.07 86.77 + 17. D(H 6,O 2,C 0,H 4) 145.86 0.001836 -6.78 139.08 0.39 + 18. D(H 6,O 2,C 0,H 5) 27.44 0.003969 -6.78 20.66 0.31 + 19. D(H 6,O 2,C 0,H 3) -102.67 -0.012651 -6.78 -109.45 0.42 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 11 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.993519 1.168182 -0.046849 + Cl -5.009135 1.133997 -0.233935 + O -1.114879 1.292285 -0.020827 + H -2.573520 2.136069 0.149435 + H -2.806574 0.586934 0.850153 + H -2.682642 0.675756 -0.944857 + H -1.146901 1.154137 -0.972549 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -5.656932 2.207545 -0.088532 + 1 Cl 17.0000 0 35.453 -9.465893 2.142944 -0.442074 + 2 O 8.0000 0 15.999 -2.106816 2.442064 -0.039358 + 3 H 1.0000 0 1.008 -4.863247 4.036585 0.282391 + 4 H 1.0000 0 1.008 -5.303657 1.109145 1.606556 + 5 H 1.0000 0 1.008 -5.069458 1.276993 -1.785520 + 6 H 1.0000 0 1.008 -2.167329 2.181003 -1.837851 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.024568140929 0.00000000 0.00000000 + O 1 2 0 1.882914887140 174.68963142 0.00000000 + H 1 2 3 1.073187409922 114.94552568 67.21933653 + H 1 2 4 1.085085463749 103.81983530 114.50808052 + H 1 2 5 1.070301958882 101.76352210 117.96509701 + H 3 1 6 0.962228495222 86.77050462 21.45722627 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.825879325817 0.00000000 0.00000000 + O 1 2 0 3.558193470178 174.68963142 0.00000000 + H 1 2 3 2.028030295124 114.94552568 67.21933653 + H 1 2 4 2.050514358385 103.81983530 114.50808052 + H 1 2 5 2.022577582887 101.76352210 117.96509701 + H 3 1 6 1.818348334224 86.77050462 21.45722627 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 509 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1591 + la=0 lb=0: 165 shell pairs + la=1 lb=0: 191 shell pairs + la=1 lb=1: 64 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 32 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 94.729906913004 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.623e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32572 +Total number of batches ... 513 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4653 +Time for grid setup = 0.229 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4113 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 588 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8841 +Total number of batches ... 142 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1263 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20097 +Total number of batches ... 318 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2871 +UseSFitting ... on + +Time for X-Grid setup = 0.223 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.4947143210 0.000000000000 0.01416808 0.00057243 0.0295869 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -575.49587403 -0.0011597041 0.003134 0.003134 0.042241 0.001894 + *** Restarting incremental Fock matrix formation *** + 2 -575.49903111 -0.0031570885 0.001517 0.006965 0.024009 0.000974 + 3 -575.49917052 -0.0001394108 0.000923 0.003470 0.010682 0.000488 + 4 -575.49915032 0.0000202027 0.001587 0.002342 0.005121 0.000267 + 5 -575.49918583 -0.0000355079 0.000284 0.000889 0.001566 0.000071 + 6 -575.49918608 -0.0000002540 0.000254 0.000383 0.000801 0.000037 + 7 -575.49918700 -0.0000009187 0.000009 0.000017 0.000036 0.000002 + 8 -575.49918700 -0.0000000006 0.000010 0.000010 0.000021 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Old exchange energy = -8.523067748 Eh +New exchange energy = -8.523054228 Eh +Exchange energy change after final integration = 0.000013520 Eh +Total energy after final integration = -575.499173484 Eh +Final COS-X integration done in = 0.799 sec +Total Energy : -575.49917348 Eh -15660.12866 eV + Last Energy change ... -1.2428e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +Maximum memory used throughout the entire SCF-calculation: 48.1 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.499173483998 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.0 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.014585484 0.008450190 -0.022271429 + 2 Cl : 0.028130226 -0.001187947 0.001193817 + 3 O : -0.063957065 0.004667305 -0.001689418 + 4 H : 0.026360173 -0.022916286 0.008482988 + 5 H : 0.016405516 0.009051360 -0.001361246 + 6 H : 0.023044818 0.007169247 0.013089411 + 7 H : -0.015414895 -0.005152638 0.002557184 + +Difference to translation invariance: + : -0.0000167117 0.0000812307 0.0000013058 + +Difference to rotation invariance: + : -0.0000402266 0.0000434622 -0.0004302747 + +Norm of the cartesian gradient ... 0.0914267360 +RMS gradient ... 0.0199509494 +MAX gradient ... 0.0639570654 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.076 sec + +One electron gradient .... 0.024 sec ( 1.2%) +RI-J Coulomb gradient .... 0.177 sec ( 8.5%) +COSX gradient .... 0.990 sec ( 47.7%) +XC gradient .... 0.708 sec ( 34.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.499173484 Eh +Current gradient norm .... 0.091426736 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.007490734 0.165418502 0.208091353 0.220116735 0.261326897 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.00749073 and components: + 1. -0.17640982 + 2. 0.36859793 + 3. 0.01875719 + 4. 0.01343988 + 5. 0.00769788 + 6. -0.00589551 + 7. 0.29441877 + 8. 0.15706471 + 9. -0.12407535 + 10. -0.34309215 + 11. 0.14708441 + 12. -0.12674339 + 13. -0.19019337 + 14. -0.14651859 + 15. -0.11439516 + 16. -0.15959722 + 17. -0.42684599 + 18. -0.34063834 + 19. -0.39471709 + +Lambda that maximizes along the TS mode: 0.01166349 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.02819508 step = 0.02819508 +In cycle 2: lambdaN = -0.02857301 step = 0.00037793 +In cycle 3: lambdaN = -0.02857306 step = 0.00000005 +In cycle 4: lambdaN = -0.02857306 step = 0.00000000 +Lambda that minimizes along all other modes: -0.02857306 +Calculated stepsize too large ( 0.7065 > 0.3000). Scaled with 0.4247. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0688247202 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0478156465 RMS(Int)= 0.0686366129 + Iter 1: RMS(Cart)= 0.0027467680 RMS(Int)= 0.0031348418 + Iter 2: RMS(Cart)= 0.0002532639 RMS(Int)= 0.0003262196 + Iter 3: RMS(Cart)= 0.0000287825 RMS(Int)= 0.0000342650 + Iter 4: RMS(Cart)= 0.0000029912 RMS(Int)= 0.0000038571 + Iter 5: RMS(Cart)= 0.0000003385 RMS(Int)= 0.0000004047 + Iter 6: RMS(Cart)= 0.0000000357 RMS(Int)= 0.0000000456 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change 0.0022466720 0.0000050000 NO + RMS gradient 0.0246273839 0.0001000000 NO + MAX gradient 0.0792073127 0.0003000000 NO + RMS step 0.0688247202 0.0020000000 NO + MAX step 0.1273951422 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0674 Max(Angles) 4.85 + Max(Dihed) 7.30 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.0246 -0.028098 0.0084 2.0330 + 2. B(O 2,C 0) 1.8829 -0.079207 0.0674 1.9503 0.37 + 3. B(H 3,C 0) 1.0732 -0.008811 0.0034 1.0766 + 4. B(H 4,C 0) 1.0851 -0.003140 0.0002 1.0853 + 5. B(H 5,C 0) 1.0703 -0.007580 0.0005 1.0708 + 6. B(H 6,O 2) 0.9622 -0.001278 -0.0016 0.9607 + 7. A(Cl 1,C 0,H 3) 114.95 0.023598 3.88 118.83 0.29 + 8. A(Cl 1,C 0,H 4) 103.82 0.017685 1.83 105.65 + 9. A(O 2,C 0,H 4) 81.49 -0.003091 -1.83 79.66 + 10. A(O 2,C 0,H 3) 63.10 -0.025379 -4.85 58.25 0.34 + 11. A(Cl 1,C 0,H 5) 101.76 0.014860 1.51 103.27 + 12. A(O 2,C 0,H 5) 75.65 -0.024518 -0.48 75.17 + 13. A(H 3,C 0,H 5) 117.05 -0.016962 -4.23 112.82 + 14. A(H 4,C 0,H 5) 113.40 -0.010318 -3.18 110.22 + 15. A(H 3,C 0,H 4) 105.34 -0.022971 -1.15 104.18 + 16. A(C 0,O 2,H 6) 86.77 -0.028690 -2.07 84.70 + 17. D(H 6,O 2,C 0,H 4) 138.38 0.001704 -7.30 131.08 0.43 + 18. D(H 6,O 2,C 0,H 5) 21.46 0.004366 -7.30 14.16 0.34 + 19. D(H 6,O 2,C 0,H 3) -109.55 -0.014200 -7.30 -116.85 0.39 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 12 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.027649 1.175808 -0.049491 + Cl -5.052433 1.125163 -0.224764 + O -1.085206 1.348381 -0.019196 + H -2.544225 2.117859 0.145277 + H -2.791492 0.575120 0.823032 + H -2.688180 0.701846 -0.947732 + H -1.137984 1.103183 -0.946555 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -5.721428 2.221955 -0.093525 + 1 Cl 17.0000 0 35.453 -9.547714 2.126250 -0.424743 + 2 O 8.0000 0 15.999 -2.050742 2.548071 -0.036275 + 3 H 1.0000 0 1.008 -4.807889 4.002173 0.274533 + 4 H 1.0000 0 1.008 -5.275156 1.086819 1.555305 + 5 H 1.0000 0 1.008 -5.079924 1.326298 -1.790955 + 6 H 1.0000 0 1.008 -2.150478 2.084713 -1.788729 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.032986540356 0.00000000 0.00000000 + O 1 2 0 1.950329492357 174.55113907 0.00000000 + H 1 2 3 1.076611875185 118.98669989 57.17497543 + H 1 2 4 1.085307815511 105.79759987 116.31147258 + H 1 2 5 1.070848300012 103.43762033 116.91679567 + H 3 1 6 0.960677851898 84.70434285 14.58130734 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.841787795220 0.00000000 0.00000000 + O 1 2 0 3.685588611464 174.55113907 0.00000000 + H 1 2 3 2.034501596627 118.98669989 57.17497543 + H 1 2 4 2.050934542320 105.79759987 116.31147258 + H 1 2 5 2.023610017998 103.43762033 116.91679567 + H 3 1 6 1.815418043011 84.70434285 14.58130734 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 508 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1582 + la=0 lb=0: 164 shell pairs + la=1 lb=0: 191 shell pairs + la=1 lb=1: 64 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 32 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 93.578571850507 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.790e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32584 +Total number of batches ... 513 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4655 +Time for grid setup = 0.323 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4115 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 588 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8843 +Total number of batches ... 142 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1263 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20095 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2871 +UseSFitting ... on + +Time for X-Grid setup = 0.228 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.4963963065 0.000000000000 0.01488504 0.00056847 0.0311287 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -575.49741478 -0.0010184686 0.003064 0.003064 0.044333 0.001906 + *** Restarting incremental Fock matrix formation *** + 2 -575.50019969 -0.0027849172 0.001507 0.006698 0.025132 0.000978 + 3 -575.50033414 -0.0001344492 0.000560 0.002830 0.006246 0.000278 + 4 -575.50033706 -0.0000029229 0.000590 0.001219 0.001572 0.000079 + 5 -575.50034107 -0.0000040087 0.000227 0.000335 0.000992 0.000062 + 6 -575.50034055 0.0000005203 0.000293 0.000266 0.000514 0.000036 + 7 -575.50034171 -0.0000011585 0.000055 0.000098 0.000232 0.000010 + 8 -575.50034169 0.0000000196 0.000053 0.000047 0.000132 0.000006 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Old exchange energy = -8.520115790 Eh +New exchange energy = -8.520081359 Eh +Exchange energy change after final integration = 0.000034432 Eh +Total energy after final integration = -575.500307310 Eh +Final COS-X integration done in = 0.793 sec +Total Energy : -575.50030731 Eh -15660.15951 eV + Last Energy change ... -5.0106e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.8850e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.500307310318 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.0 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.005455094 0.010452549 -0.019993853 + 2 Cl : 0.017951639 -0.000778774 0.000318395 + 3 O : -0.059603582 0.002800466 -0.004320375 + 4 H : 0.023421522 -0.023748580 0.007983249 + 5 H : 0.016565289 0.009012025 -0.002510748 + 6 H : 0.022059416 0.006836280 0.013958906 + 7 H : -0.014946194 -0.004472859 0.004544339 + +Difference to translation invariance: + : -0.0000070043 0.0001011072 -0.0000200873 + +Difference to rotation invariance: + : -0.0000537073 0.0000760870 -0.0005931895 + +Norm of the cartesian gradient ... 0.0834943499 +RMS gradient ... 0.0182199609 +MAX gradient ... 0.0596035820 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.969 sec + +One electron gradient .... 0.017 sec ( 0.9%) +RI-J Coulomb gradient .... 0.156 sec ( 7.9%) +COSX gradient .... 0.976 sec ( 49.5%) +XC gradient .... 0.653 sec ( 33.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.500307310 Eh +Current gradient norm .... 0.083494350 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.006998489 0.163241816 0.206844736 0.220133584 0.258867790 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.00699849 and components: + 1. -0.15059784 + 2. 0.35810785 + 3. 0.03688808 + 4. 0.01808230 + 5. 0.02240146 + 6. 0.00294119 + 7. 0.27505716 + 8. 0.13149142 + 9. -0.12073042 + 10. -0.32648717 + 11. 0.12597369 + 12. -0.08709132 + 13. -0.20985891 + 14. -0.12536720 + 15. -0.09668789 + 16. -0.10139743 + 17. -0.47096047 + 18. -0.39435319 + 19. -0.39064637 + +Lambda that maximizes along the TS mode: 0.00501989 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.02351498 step = 0.02351498 +In cycle 2: lambdaN = -0.02372106 step = 0.00020608 +In cycle 3: lambdaN = -0.02372107 step = 0.00000001 +In cycle 4: lambdaN = -0.02372107 step = 0.00000000 +Lambda that minimizes along all other modes: -0.02372107 +Calculated stepsize too large ( 0.6306 > 0.3000). Scaled with 0.4757. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0688247202 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0554672731 RMS(Int)= 0.0684946880 + Iter 1: RMS(Cart)= 0.0026095092 RMS(Int)= 0.0030116911 + Iter 2: RMS(Cart)= 0.0002458999 RMS(Int)= 0.0003277699 + Iter 3: RMS(Cart)= 0.0000276240 RMS(Int)= 0.0000333022 + Iter 4: RMS(Cart)= 0.0000028390 RMS(Int)= 0.0000037983 + Iter 5: RMS(Cart)= 0.0000003228 RMS(Int)= 0.0000003878 + Iter 6: RMS(Cart)= 0.0000000330 RMS(Int)= 0.0000000442 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0011338263 0.0000050000 NO + RMS gradient 0.0228230814 0.0001000000 NO + MAX gradient 0.0743879341 0.0003000000 NO + RMS step 0.0688247202 0.0020000000 NO + MAX step 0.1427149918 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0755 Max(Angles) 4.34 + Max(Dihed) 8.18 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.0330 -0.017887 0.0107 2.0437 + 2. B(O 2,C 0) 1.9503 -0.074388 0.0755 2.0259 0.36 + 3. B(H 3,C 0) 1.0766 -0.008834 0.0072 1.0838 + 4. B(H 4,C 0) 1.0853 -0.003393 0.0014 1.0867 + 5. B(H 5,C 0) 1.0708 -0.007734 0.0040 1.0748 + 6. B(H 6,O 2) 0.9607 -0.002435 0.0009 0.9616 + 7. A(Cl 1,C 0,H 3) 118.99 0.021032 2.88 121.87 0.28 + 8. A(Cl 1,C 0,H 4) 105.80 0.016590 0.93 106.73 + 9. A(O 2,C 0,H 4) 79.62 -0.003148 -1.48 78.13 + 10. A(O 2,C 0,H 3) 58.17 -0.022485 -3.81 54.36 0.33 + 11. A(Cl 1,C 0,H 5) 103.44 0.013643 0.76 104.20 + 12. A(O 2,C 0,H 5) 74.72 -0.022872 0.66 75.38 + 13. A(H 3,C 0,H 5) 113.37 -0.017166 -4.34 109.03 + 14. A(H 4,C 0,H 5) 111.13 -0.011101 -2.45 108.68 + 15. A(H 3,C 0,H 4) 103.95 -0.022630 -0.48 103.48 + 16. A(C 0,O 2,H 6) 84.70 -0.028131 -0.33 84.37 + 17. D(H 6,O 2,C 0,H 4) 130.04 0.001593 -8.18 121.87 0.47 + 18. D(H 6,O 2,C 0,H 5) 14.58 0.004836 -7.79 6.79 0.39 + 19. D(H 6,O 2,C 0,H 3) -116.23 -0.014091 -6.84 -123.07 0.39 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 13 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.062770 1.182440 -0.052574 + Cl -5.100122 1.115203 -0.198310 + O -1.049263 1.402883 -0.016977 + H -2.527811 2.107206 0.130035 + H -2.784235 0.558242 0.792223 + H -2.713121 0.730341 -0.962851 + H -1.089849 1.051044 -0.910976 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -5.787796 2.234488 -0.099350 + 1 Cl 17.0000 0 35.453 -9.637834 2.107429 -0.374751 + 2 O 8.0000 0 15.999 -1.982819 2.651065 -0.032082 + 3 H 1.0000 0 1.008 -4.776870 3.982042 0.245730 + 4 H 1.0000 0 1.008 -5.261441 1.054925 1.497084 + 5 H 1.0000 0 1.008 -5.127055 1.380144 -1.819525 + 6 H 1.0000 0 1.008 -2.059517 1.986185 -1.721495 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.043664719894 0.00000000 0.00000000 + O 1 2 0 2.025851012860 174.66615210 0.00000000 + H 1 2 3 1.083844400898 122.14996384 44.07909696 + H 1 2 4 1.086685485709 106.98157894 118.63293082 + H 1 2 5 1.074827268365 104.48165477 116.03436444 + H 3 1 6 0.961598975571 84.37020478 6.88335705 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.861966630157 0.00000000 0.00000000 + O 1 2 0 3.828303602432 174.66615210 0.00000000 + H 1 2 3 2.048169089481 122.14996384 44.07909696 + H 1 2 4 2.053537961697 106.98157894 118.63293082 + H 1 2 5 2.031129178481 104.48165477 116.03436444 + H 3 1 6 1.817158714489 84.37020478 6.88335705 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 508 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1578 + la=0 lb=0: 164 shell pairs + la=1 lb=0: 191 shell pairs + la=1 lb=1: 64 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 32 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 92.203398768810 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.019e-02 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32595 +Total number of batches ... 515 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4656 +Time for grid setup = 0.237 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4116 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 588 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8845 +Total number of batches ... 143 +Average number of points per batch ... 61 +Average number of grid points per atom ... 1264 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20100 +Total number of batches ... 318 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2871 +UseSFitting ... on + +Time for X-Grid setup = 0.215 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5014677328 0.000000000000 0.01467784 0.00057063 0.0306520 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -575.50242192 -0.0009541906 0.003198 0.003198 0.043698 0.001907 + *** Restarting incremental Fock matrix formation *** + 2 -575.50501852 -0.0025966016 0.001369 0.006229 0.023749 0.000931 + 3 -575.50513287 -0.0001143454 0.001182 0.006001 0.009484 0.000473 + 4 -575.50510826 0.0000246137 0.001905 0.003368 0.004723 0.000261 + 5 -575.50514727 -0.0000390180 0.000290 0.000741 0.001343 0.000071 + 6 -575.50514672 0.0000005572 0.000382 0.000447 0.000705 0.000041 + 7 -575.50514836 -0.0000016384 0.000030 0.000056 0.000160 0.000009 + 8 -575.50514835 0.0000000048 0.000032 0.000029 0.000085 0.000005 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Old exchange energy = -8.516131058 Eh +New exchange energy = -8.516096312 Eh +Exchange energy change after final integration = 0.000034746 Eh +Total energy after final integration = -575.505113630 Eh +Final COS-X integration done in = 0.806 sec +Total Energy : -575.50511363 Eh -15660.29030 eV + Last Energy change ... -2.5344e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.6645e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.505113630033 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.0 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.002306342 0.011302146 -0.015379060 + 2 Cl : 0.008938830 -0.000750569 -0.000324142 + 3 O : -0.049899997 0.000893324 -0.005417798 + 4 H : 0.020152707 -0.021537618 0.006684924 + 5 H : 0.015588413 0.007788180 -0.003129513 + 6 H : 0.019634217 0.005371309 0.012925073 + 7 H : -0.012083964 -0.003030393 0.004716411 + +Difference to translation invariance: + : 0.0000238657 0.0000363787 0.0000758951 + +Difference to rotation invariance: + : 0.0001735660 0.0004179658 -0.0005313717 + +Norm of the cartesian gradient ... 0.0704081147 +RMS gradient ... 0.0153643102 +MAX gradient ... 0.0498999973 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.032 sec + +One electron gradient .... 0.020 sec ( 1.0%) +RI-J Coulomb gradient .... 0.164 sec ( 8.1%) +COSX gradient .... 0.965 sec ( 47.5%) +XC gradient .... 0.713 sec ( 35.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.505113630 Eh +Current gradient norm .... 0.070408115 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + 0.000307770 0.159886786 0.205422013 0.220244264 0.255648756 +Hessian has 0 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue 0.00030777 and components: + 1. -0.14153142 + 2. 0.37184609 + 3. 0.05177182 + 4. 0.02205069 + 5. 0.03832008 + 6. 0.01228872 + 7. 0.23878987 + 8. 0.10292469 + 9. -0.10506987 + 10. -0.29501834 + 11. 0.10428430 + 12. -0.05230997 + 13. -0.19735779 + 14. -0.08846931 + 15. -0.06488248 + 16. -0.04852695 + 17. -0.50899993 + 18. -0.44930477 + 19. -0.37856966 + +Lambda that maximizes along the TS mode: 0.00031102 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.01686761 step = 0.01686761 +In cycle 2: lambdaN = -0.01694660 step = 0.00007899 +In cycle 3: lambdaN = -0.01694661 step = 0.00000000 +Lambda that minimizes along all other modes: -0.01694661 +Calculated stepsize too large ( 1.2618 > 0.3000). Scaled with 0.2378. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0688247202 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0489457790 RMS(Int)= 0.0681703789 + Iter 1: RMS(Cart)= 0.0024255388 RMS(Int)= 0.0028153045 + Iter 2: RMS(Cart)= 0.0001971986 RMS(Int)= 0.0001891777 + Iter 3: RMS(Cart)= 0.0000148241 RMS(Int)= 0.0000182607 + Iter 4: RMS(Cart)= 0.0000012861 RMS(Int)= 0.0000012065 + Iter 5: RMS(Cart)= 0.0000000944 RMS(Int)= 0.0000001209 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0048063197 0.0000050000 NO + RMS gradient 0.0191163119 0.0001000000 NO + MAX gradient 0.0618557194 0.0003000000 NO + RMS step 0.0688247202 0.0020000000 NO + MAX step 0.0713290800 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0377 Max(Angles) 4.09 + Max(Dihed) 4.09 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.0437 -0.008858 0.0377 2.0814 + 2. B(O 2,C 0) 2.0259 -0.061856 -0.0377 1.9881 0.37 + 3. B(H 3,C 0) 1.0838 -0.007316 -0.0377 1.0461 + 4. B(H 4,C 0) 1.0867 -0.002915 -0.0277 1.0590 + 5. B(H 5,C 0) 1.0748 -0.006805 -0.0377 1.0371 + 6. B(H 6,O 2) 0.9616 -0.002763 -0.0146 0.9470 + 7. A(Cl 1,C 0,H 3) 122.15 0.018352 -4.09 118.06 + 8. A(Cl 1,C 0,H 4) 106.98 0.014365 -4.09 102.89 + 9. A(O 2,C 0,H 4) 78.12 -0.003568 4.09 82.20 + 10. A(O 2,C 0,H 3) 54.10 -0.019253 4.09 58.19 0.30 + 11. A(Cl 1,C 0,H 5) 104.48 0.011691 -4.09 100.39 + 12. A(O 2,C 0,H 5) 74.77 -0.019745 4.09 78.86 + 13. A(H 3,C 0,H 5) 109.94 -0.015560 4.09 114.03 + 14. A(H 4,C 0,H 5) 109.48 -0.011087 4.09 113.56 + 15. A(H 3,C 0,H 4) 103.45 -0.020304 4.09 107.54 + 16. A(C 0,O 2,H 6) 84.37 -0.022875 4.09 88.46 + 17. D(H 6,O 2,C 0,H 4) 121.11 0.001096 4.09 125.20 0.51 + 18. D(H 6,O 2,C 0,H 5) 6.88 0.004857 4.09 10.97 0.45 + 19. D(H 6,O 2,C 0,H 3) -122.42 -0.012009 4.09 -118.33 0.38 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 14 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.019380 1.173218 -0.048203 + Cl -5.095178 1.121884 -0.192074 + O -1.042101 1.378990 -0.023953 + H -2.560036 2.098289 0.117836 + H -2.825634 0.564521 0.796419 + H -2.758191 0.720027 -0.943712 + H -1.026649 1.090431 -0.925743 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -5.705802 2.217061 -0.091091 + 1 Cl 17.0000 0 35.453 -9.628491 2.120054 -0.362967 + 2 O 8.0000 0 15.999 -1.969286 2.605913 -0.045265 + 3 H 1.0000 0 1.008 -4.837767 3.965192 0.222678 + 4 H 1.0000 0 1.008 -5.339675 1.066790 1.505014 + 5 H 1.0000 0 1.008 -5.212226 1.360654 -1.783358 + 6 H 1.0000 0 1.008 -1.940086 2.060616 -1.749400 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.081410443567 0.00000000 0.00000000 + O 1 2 0 1.988105289524 174.42407184 0.00000000 + H 1 2 3 1.046098681481 118.07966682 43.96671618 + H 1 2 4 1.058979504417 102.90975712 118.21035649 + H 1 2 5 1.037081548752 100.41097344 116.77154094 + H 3 1 6 0.946957544322 88.45706072 10.26352639 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.933295710626 0.00000000 0.00000000 + O 1 2 0 3.756974522601 174.42407184 0.00000000 + H 1 2 3 1.976840017055 118.07966682 43.96671618 + H 1 2 4 2.001181244784 102.90975712 118.21035649 + H 1 2 5 1.959800105685 100.41097344 116.77154094 + H 3 1 6 1.789490419219 88.45706072 10.26352639 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 508 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1571 + la=0 lb=0: 164 shell pairs + la=1 lb=0: 191 shell pairs + la=1 lb=1: 64 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 32 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 92.301311553380 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.761e-03 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.002 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32595 +Total number of batches ... 513 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4656 +Time for grid setup = 0.247 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4116 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 588 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8850 +Total number of batches ... 141 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1264 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20115 +Total number of batches ... 318 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2874 +UseSFitting ... on + +Time for X-Grid setup = 0.227 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5051056206 0.000000000000 0.00891252 0.00056274 0.0179429 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -575.50617167 -0.0010660455 0.003295 0.003295 0.024271 0.001755 + *** Restarting incremental Fock matrix formation *** + 2 -575.50886818 -0.0026965091 0.002332 0.006253 0.011100 0.000608 + 3 -575.50887895 -0.0000107761 0.003016 0.002788 0.005458 0.000295 + 4 -575.50898565 -0.0001067026 0.000892 0.002452 0.004361 0.000217 + 5 -575.50897297 0.0000126878 0.001180 0.001320 0.002735 0.000139 + 6 -575.50899767 -0.0000247023 0.000197 0.000167 0.000818 0.000033 + 7 -575.50899784 -0.0000001679 0.000145 0.000071 0.000358 0.000014 + 8 -575.50899806 -0.0000002207 0.000006 0.000016 0.000024 0.000001 + 9 -575.50899806 0.0000000000 0.000005 0.000006 0.000011 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + +Old exchange energy = -8.525390400 Eh +New exchange energy = -8.525356753 Eh +Exchange energy change after final integration = 0.000033647 Eh +Total energy after final integration = -575.508964411 Eh +Final COS-X integration done in = 0.763 sec +Total Energy : -575.50896441 Eh -15660.39508 eV + Last Energy change ... -3.7915e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.6613e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 7 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.508964410702 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 0.9 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.008409345 0.008972944 -0.021460991 + 2 Cl : 0.013350180 -0.001496313 -0.000157884 + 3 O : -0.041982918 -0.001131453 -0.020635307 + 4 H : 0.012814146 -0.043880202 0.002086803 + 5 H : 0.008944023 0.017544522 -0.017397331 + 6 H : 0.007644358 0.017158627 0.036875569 + 7 H : -0.009187681 0.002862186 0.020636924 + +Difference to translation invariance: + : -0.0000085466 0.0000303106 -0.0000522164 + +Difference to rotation invariance: + : -0.0000774085 -0.0001252807 -0.0003141131 + +Norm of the cartesian gradient ... 0.0894293590 +RMS gradient ... 0.0195150860 +MAX gradient ... 0.0438802023 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.004 sec + +One electron gradient .... 0.021 sec ( 1.0%) +RI-J Coulomb gradient .... 0.164 sec ( 8.2%) +COSX gradient .... 0.946 sec ( 47.2%) +XC gradient .... 0.707 sec ( 35.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.508964411 Eh +Current gradient norm .... 0.089429359 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.015439092 0.138621554 0.200663324 0.220283523 0.243613865 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.01543909 and components: + 1. -0.20897611 + 2. 0.40041329 + 3. 0.01175682 + 4. -0.00276624 + 5. -0.03421763 + 6. -0.03927340 + 7. 0.27624118 + 8. 0.21407804 + 9. -0.22816328 + 10. -0.32066775 + 11. 0.21862542 + 12. -0.15899453 + 13. -0.26986429 + 14. -0.21348040 + 15. -0.22880216 + 16. -0.19509240 + 17. -0.31876823 + 18. -0.23642226 + 19. -0.27697849 + +Lambda that maximizes along the TS mode: 0.01351184 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.01984604 step = 0.01984604 +In cycle 2: lambdaN = -0.01997975 step = 0.00013371 +In cycle 3: lambdaN = -0.01997976 step = 0.00000000 +Lambda that minimizes along all other modes: -0.01997976 +Calculated stepsize too large ( 0.6779 > 0.3000). Scaled with 0.4425. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0688247202 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0465904971 RMS(Int)= 0.0685805173 + Iter 1: RMS(Cart)= 0.0023020816 RMS(Int)= 0.0026619196 + Iter 2: RMS(Cart)= 0.0001846515 RMS(Int)= 0.0002134000 + Iter 3: RMS(Cart)= 0.0000161684 RMS(Int)= 0.0000188222 + Iter 4: RMS(Cart)= 0.0000013781 RMS(Int)= 0.0000016771 + Iter 5: RMS(Cart)= 0.0000001300 RMS(Int)= 0.0000001484 + Iter 6: RMS(Cart)= 0.0000000109 RMS(Int)= 0.0000000138 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0038507807 0.0000050000 NO + RMS gradient 0.0213709501 0.0001000000 NO + MAX gradient 0.0507066624 0.0003000000 NO + RMS step 0.0688247202 0.0020000000 NO + MAX step 0.1327616413 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0703 Max(Angles) 5.53 + Max(Dihed) 7.27 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.0814 -0.013267 -0.0118 2.0696 + 2. B(O 2,C 0) 1.9881 -0.050707 0.0703 2.0584 0.40 + 3. B(H 3,C 0) 1.0461 -0.032850 0.0172 1.0633 + 4. B(H 4,C 0) 1.0590 -0.022316 0.0090 1.0680 + 5. B(H 5,C 0) 1.0371 -0.037416 0.0119 1.0489 + 6. B(H 6,O 2) 0.9470 -0.020691 0.0028 0.9498 + 7. A(Cl 1,C 0,H 3) 118.08 0.019856 3.26 121.34 0.28 + 8. A(Cl 1,C 0,H 4) 102.91 0.013086 2.76 105.67 + 9. A(O 2,C 0,H 4) 82.40 -0.000847 -3.63 78.77 + 10. A(O 2,C 0,H 3) 57.98 -0.026755 -3.85 54.13 0.32 + 11. A(Cl 1,C 0,H 5) 100.41 0.010207 2.80 103.21 + 12. A(O 2,C 0,H 5) 78.77 -0.013534 -1.36 77.41 + 13. A(H 3,C 0,H 5) 114.39 -0.012490 -5.53 108.86 0.27 + 14. A(H 4,C 0,H 5) 113.04 -0.008580 -3.86 109.19 + 15. A(H 3,C 0,H 4) 107.54 -0.018089 -3.00 104.54 + 16. A(C 0,O 2,H 6) 88.46 -0.016363 -2.44 86.02 + 17. D(H 6,O 2,C 0,H 4) 125.67 -0.000104 -7.27 118.40 0.32 + 18. D(H 6,O 2,C 0,H 5) 10.26 0.005373 -5.66 4.60 + 19. D(H 6,O 2,C 0,H 3) -118.10 -0.010116 -5.34 -123.44 0.28 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 15 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.064138 1.179888 -0.056896 + Cl -5.129659 1.116382 -0.169959 + O -1.020267 1.420113 -0.015319 + H -2.540292 2.091003 0.104327 + H -2.793988 0.552932 0.764433 + H -2.753908 0.741569 -0.957961 + H -1.024918 1.045473 -0.888055 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -5.790382 2.229666 -0.107518 + 1 Cl 17.0000 0 35.453 -9.693651 2.109656 -0.321175 + 2 O 8.0000 0 15.999 -1.928025 2.683624 -0.028949 + 3 H 1.0000 0 1.008 -4.800457 3.951423 0.197150 + 4 H 1.0000 0 1.008 -5.279872 1.044890 1.444569 + 5 H 1.0000 0 1.008 -5.204131 1.401362 -1.810284 + 6 H 1.0000 0 1.008 -1.936814 1.975658 -1.678181 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.069587822142 0.00000000 0.00000000 + O 1 2 0 2.058359724121 174.68133078 0.00000000 + H 1 2 3 1.063267369778 121.75480939 30.00407411 + H 1 2 4 1.068005581384 106.04843994 119.89542384 + H 1 2 5 1.048944591613 103.61651699 115.73661426 + H 3 1 6 0.949760118000 86.01709210 4.40584225 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.910954193947 0.00000000 0.00000000 + O 1 2 0 3.889736163682 174.68133078 0.00000000 + H 1 2 3 2.009284136016 121.75480939 30.00407411 + H 1 2 4 2.018238058316 106.04843994 119.89542384 + H 1 2 5 1.982218007806 103.61651699 115.73661426 + H 3 1 6 1.794786515941 86.01709210 4.40584225 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 507 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1561 + la=0 lb=0: 163 shell pairs + la=1 lb=0: 191 shell pairs + la=1 lb=1: 64 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 32 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 91.451036613565 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.004e-02 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32604 +Total number of batches ... 514 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4658 +Time for grid setup = 0.244 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4115 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 588 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8848 +Total number of batches ... 142 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1264 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20094 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2871 +UseSFitting ... on + +Time for X-Grid setup = 0.243 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5058108289 0.000000000000 0.01185337 0.00052532 0.0252120 0.7000 + 1 -575.5066992854 -0.000888456494 0.01056772 0.00052691 0.0195298 0.7000 + ***Turning on DIIS*** + 2 -575.5074022535 -0.000702968056 0.02662731 0.00148463 0.0144516 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 3 -575.50917373 -0.0017714768 0.000949 0.000949 0.006814 0.000301 + *** Restarting incremental Fock matrix formation *** + 4 -575.50920863 -0.0000348966 0.000776 0.003073 0.007364 0.000311 + 5 -575.50921264 -0.0000040163 0.000896 0.002216 0.005756 0.000232 + 6 -575.50921867 -0.0000060284 0.000293 0.000853 0.003406 0.000137 + 7 -575.50922070 -0.0000020322 0.000193 0.000323 0.000702 0.000031 + 8 -575.50922095 -0.0000002453 0.000100 0.000149 0.000681 0.000026 + 9 -575.50922107 -0.0000001180 0.000028 0.000039 0.000118 0.000005 + 10 -575.50922108 -0.0000000111 0.000016 0.000036 0.000088 0.000004 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Old exchange energy = -8.520171580 Eh +New exchange energy = -8.520134415 Eh +Exchange energy change after final integration = 0.000037165 Eh +Total energy after final integration = -575.509183918 Eh +Final COS-X integration done in = 0.795 sec +Total Energy : -575.50918392 Eh -15660.40105 eV + Last Energy change ... -4.6119e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.6645e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 7 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.509183917985 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 0.9 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.010257690 0.008475723 -0.018613340 + 2 Cl : 0.004939614 -0.001084932 -0.000331743 + 3 O : -0.039824448 -0.003961720 -0.017551715 + 4 H : 0.012550672 -0.034504669 0.002435120 + 5 H : 0.011007670 0.014122649 -0.014005899 + 6 H : 0.010120421 0.013420791 0.030775498 + 7 H : -0.009040601 0.003536938 0.017397961 + +Difference to translation invariance: + : 0.0000110182 0.0000047789 0.0001058818 + +Difference to rotation invariance: + : 0.0002646952 0.0004525268 -0.0003782961 + +Norm of the cartesian gradient ... 0.0771774182 +RMS gradient ... 0.0168414934 +MAX gradient ... 0.0398244480 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.025 sec + +One electron gradient .... 0.020 sec ( 1.0%) +RI-J Coulomb gradient .... 0.162 sec ( 8.0%) +COSX gradient .... 0.949 sec ( 46.9%) +XC gradient .... 0.728 sec ( 36.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.509183918 Eh +Current gradient norm .... 0.077177418 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.004043905 0.133259554 0.199721387 0.220237052 0.243269918 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.00404391 and components: + 1. -0.21509010 + 2. 0.41948246 + 3. 0.02878953 + 4. 0.01211624 + 5. 0.01131790 + 6. -0.00685365 + 7. 0.25299564 + 8. 0.19486764 + 9. -0.20963562 + 10. -0.31258202 + 11. 0.19432649 + 12. -0.12159124 + 13. -0.23943768 + 14. -0.17806381 + 15. -0.16984065 + 16. -0.13349905 + 17. -0.40117548 + 18. -0.31678849 + 19. -0.28885343 + +Lambda that maximizes along the TS mode: 0.00787409 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.01622992 step = 0.01622992 +In cycle 2: lambdaN = -0.01631959 step = 0.00008967 +In cycle 3: lambdaN = -0.01631959 step = 0.00000000 +Lambda that minimizes along all other modes: -0.01631959 +Calculated stepsize too large ( 0.7290 > 0.3000). Scaled with 0.4115. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0688247202 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0478923743 RMS(Int)= 0.0685919191 + Iter 1: RMS(Cart)= 0.0022481499 RMS(Int)= 0.0027103805 + Iter 2: RMS(Cart)= 0.0001893788 RMS(Int)= 0.0002363071 + Iter 3: RMS(Cart)= 0.0000176984 RMS(Int)= 0.0000211764 + Iter 4: RMS(Cart)= 0.0000015632 RMS(Int)= 0.0000020380 + Iter 5: RMS(Cart)= 0.0000001586 RMS(Int)= 0.0000001859 + Iter 6: RMS(Cart)= 0.0000000137 RMS(Int)= 0.0000000182 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0002195073 0.0000050000 NO + RMS gradient 0.0186393161 0.0001000000 NO + MAX gradient 0.0485764064 0.0003000000 NO + RMS step 0.0688247202 0.0020000000 NO + MAX step 0.1234626760 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0653 Max(Angles) 5.14 + Max(Dihed) 7.07 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.0696 -0.004876 -0.0221 2.0475 + 2. B(O 2,C 0) 2.0584 -0.048576 0.0653 2.1237 0.42 + 3. B(H 3,C 0) 1.0633 -0.023022 0.0149 1.0782 + 4. B(H 4,C 0) 1.0680 -0.016285 0.0085 1.0765 + 5. B(H 5,C 0) 1.0489 -0.029038 0.0156 1.0645 + 6. B(H 6,O 2) 0.9498 -0.017328 0.0067 0.9565 + 7. A(Cl 1,C 0,H 3) 121.75 0.017612 3.27 125.03 0.25 + 8. A(Cl 1,C 0,H 4) 106.05 0.012336 2.61 108.66 + 9. A(O 2,C 0,H 4) 78.57 -0.003884 -3.32 75.25 + 10. A(O 2,C 0,H 3) 53.68 -0.021479 -4.40 49.28 0.31 + 11. A(Cl 1,C 0,H 5) 103.62 0.010980 2.50 106.12 + 12. A(O 2,C 0,H 5) 76.85 -0.014227 -0.74 76.11 + 13. A(H 3,C 0,H 5) 110.04 -0.013698 -5.14 104.89 + 14. A(H 4,C 0,H 5) 109.91 -0.010528 -3.30 106.60 + 15. A(H 3,C 0,H 4) 105.18 -0.018218 -2.13 103.05 + 16. A(C 0,O 2,H 6) 86.02 -0.016941 -1.24 84.78 + 17. D(H 6,O 2,C 0,H 4) 118.23 -0.000684 -7.07 111.16 0.40 + 18. D(H 6,O 2,C 0,H 5) 4.41 0.004701 -7.07 -2.67 0.32 + 19. D(H 6,O 2,C 0,H 3) -123.07 -0.008788 -5.88 -128.96 0.29 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 16 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.108540 1.183334 -0.063775 + Cl -5.153352 1.113529 -0.141370 + O -1.004577 1.466895 -0.008946 + H -2.522577 2.075924 0.086129 + H -2.769352 0.542015 0.731519 + H -2.760882 0.764893 -0.978805 + H -1.007889 1.000770 -0.844181 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -5.874290 2.236178 -0.120517 + 1 Cl 17.0000 0 35.453 -9.738424 2.104265 -0.267150 + 2 O 8.0000 0 15.999 -1.898376 2.772030 -0.016905 + 3 H 1.0000 0 1.008 -4.766979 3.922927 0.162759 + 4 H 1.0000 0 1.008 -5.233317 1.024260 1.382370 + 5 H 1.0000 0 1.008 -5.217311 1.445438 -1.849674 + 6 H 1.0000 0 1.008 -1.904634 1.891181 -1.595272 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.047473771288 0.00000000 0.00000000 + O 1 2 0 2.123693358186 174.24057473 0.00000000 + H 1 2 3 1.078211749262 125.18687179 15.05875002 + H 1 2 4 1.076490317322 108.80599484 121.56681011 + H 1 2 5 1.064537528138 106.27098450 115.29520633 + H 3 1 6 0.956505465473 84.77640053 357.58697024 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.869164694122 0.00000000 0.00000000 + O 1 2 0 4.013198839398 174.24057473 0.00000000 + H 1 2 3 2.037524920481 125.18687179 15.05875002 + H 1 2 4 2.034271885557 108.80599484 121.56681011 + H 1 2 5 2.011684387462 106.27098450 115.29520633 + H 3 1 6 1.807533375343 84.77640053 357.58697024 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 507 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1562 + la=0 lb=0: 163 shell pairs + la=1 lb=0: 191 shell pairs + la=1 lb=1: 64 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 32 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 90.897319132197 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.040e-02 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32606 +Total number of batches ... 512 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4658 +Time for grid setup = 0.236 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4111 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 587 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8832 +Total number of batches ... 143 +Average number of points per batch ... 61 +Average number of grid points per atom ... 1262 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20089 +Total number of batches ... 318 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2870 +UseSFitting ... on + +Time for X-Grid setup = 0.752 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5059200771 0.000000000000 0.01200060 0.00054727 0.0255348 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -575.50681493 -0.0008948532 0.002349 0.002349 0.035685 0.001813 + *** Restarting incremental Fock matrix formation *** + 2 -575.50923892 -0.0024239942 0.001368 0.005522 0.016539 0.000736 + 3 -575.50933451 -0.0000955836 0.000667 0.003195 0.005614 0.000315 + 4 -575.50932067 0.0000138391 0.001368 0.002061 0.002720 0.000157 + 5 -575.50934258 -0.0000219109 0.000254 0.000283 0.001327 0.000076 + 6 -575.50934253 0.0000000530 0.000195 0.000192 0.000737 0.000040 + 7 -575.50934358 -0.0000010542 0.000060 0.000145 0.000228 0.000011 + 8 -575.50934357 0.0000000073 0.000062 0.000076 0.000138 0.000006 + 9 -575.50934361 -0.0000000351 0.000004 0.000003 0.000007 0.000000 + 10 -575.50934361 -0.0000000003 0.000003 0.000001 0.000003 0.000000 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Old exchange energy = -8.515536217 Eh +New exchange energy = -8.515501497 Eh +Exchange energy change after final integration = 0.000034720 Eh +Total energy after final integration = -575.509308888 Eh +Final COS-X integration done in = 0.759 sec +Total Energy : -575.50930889 Eh -15660.40445 eV + Last Energy change ... 7.6159e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 8 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.509308888390 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 0.9 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.008519871 0.010845615 -0.011603927 + 2 Cl : -0.000963806 -0.000712856 -0.000358321 + 3 O : -0.037348042 -0.004162590 -0.011488136 + 4 H : 0.011614544 -0.029122875 0.001671113 + 5 H : 0.012826805 0.011462378 -0.011520038 + 6 H : 0.013573954 0.009579277 0.022775907 + 7 H : -0.008203565 0.002177796 0.010675173 + +Difference to translation invariance: + : 0.0000197611 0.0000667448 0.0001517711 + +Difference to rotation invariance: + : 0.0004518464 0.0008396490 -0.0004509269 + +Norm of the cartesian gradient ... 0.0653132949 +RMS gradient ... 0.0142525294 +MAX gradient ... 0.0373480419 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.026 sec + +One electron gradient .... 0.020 sec ( 1.0%) +RI-J Coulomb gradient .... 0.166 sec ( 8.2%) +COSX gradient .... 0.931 sec ( 45.9%) +XC gradient .... 0.738 sec ( 36.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.509308888 Eh +Current gradient norm .... 0.065313295 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.002463297 0.131633075 0.198615469 0.220100935 0.242499770 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.00246330 and components: + 1. -0.24134455 + 2. 0.38770556 + 3. 0.05511049 + 4. 0.01681823 + 5. 0.01410285 + 6. -0.00944780 + 7. 0.23644233 + 8. 0.16766127 + 9. -0.18012790 + 10. -0.30309849 + 11. 0.16543327 + 12. -0.08407714 + 13. -0.24355463 + 14. -0.15260736 + 15. -0.17866341 + 16. -0.08880469 + 17. -0.43925464 + 18. -0.36944211 + 19. -0.30531133 + +Lambda that maximizes along the TS mode: 0.00610723 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.01242936 step = 0.01242936 +In cycle 2: lambdaN = -0.01247257 step = 0.00004322 +In cycle 3: lambdaN = -0.01247257 step = 0.00000000 +Lambda that minimizes along all other modes: -0.01247257 +Calculated stepsize too large ( 0.7319 > 0.3000). Scaled with 0.4099. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0688247202 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0490552335 RMS(Int)= 0.0684163636 + Iter 1: RMS(Cart)= 0.0022327725 RMS(Int)= 0.0026903617 + Iter 2: RMS(Cart)= 0.0001941433 RMS(Int)= 0.0002487081 + Iter 3: RMS(Cart)= 0.0000184170 RMS(Int)= 0.0000222243 + Iter 4: RMS(Cart)= 0.0000017162 RMS(Int)= 0.0000022341 + Iter 5: RMS(Cart)= 0.0000001702 RMS(Int)= 0.0000002038 + Iter 6: RMS(Cart)= 0.0000000158 RMS(Int)= 0.0000000207 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001249704 0.0000050000 NO + RMS gradient 0.0162648911 0.0001000000 NO + MAX gradient 0.0454211353 0.0003000000 NO + RMS step 0.0688247202 0.0020000000 NO + MAX step 0.1229751437 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0651 Max(Angles) 5.19 + Max(Dihed) 7.05 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.0475 0.001005 -0.0332 2.0143 + 2. B(O 2,C 0) 2.1237 -0.045421 0.0651 2.1888 0.39 + 3. B(H 3,C 0) 1.0782 -0.017578 0.0177 1.0960 + 4. B(H 4,C 0) 1.0765 -0.011311 0.0071 1.0836 + 5. B(H 5,C 0) 1.0645 -0.018886 0.0110 1.0755 + 6. B(H 6,O 2) 0.9565 -0.010337 0.0030 0.9595 + 7. A(Cl 1,C 0,H 3) 125.19 0.015478 3.18 128.37 + 8. A(Cl 1,C 0,H 4) 108.81 0.012255 2.09 110.89 + 9. A(O 2,C 0,H 4) 75.42 -0.005698 -2.69 72.73 + 10. A(O 2,C 0,H 3) 49.27 -0.017824 -4.54 44.73 0.30 + 11. A(Cl 1,C 0,H 5) 106.27 0.011323 1.96 108.23 + 12. A(O 2,C 0,H 5) 75.59 -0.014746 0.01 75.60 + 13. A(H 3,C 0,H 5) 105.51 -0.014907 -5.19 100.32 + 14. A(H 4,C 0,H 5) 107.33 -0.011546 -2.81 104.52 + 15. A(H 3,C 0,H 4) 102.66 -0.017757 -2.51 100.16 + 16. A(C 0,O 2,H 6) 84.78 -0.015435 -0.39 84.38 + 17. D(H 6,O 2,C 0,H 4) 110.21 -0.000992 -7.05 103.17 0.44 + 18. D(H 6,O 2,C 0,H 5) -2.41 0.003809 -7.05 -9.46 0.37 + 19. D(H 6,O 2,C 0,H 3) -128.26 -0.007188 -6.35 -134.61 0.31 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 17 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.153469 1.183060 -0.071364 + Cl -5.166174 1.112864 -0.110608 + O -0.991032 1.515873 -0.009640 + H -2.502101 2.053509 0.067045 + H -2.755033 0.532396 0.698089 + H -2.780714 0.786342 -0.998950 + H -0.978647 0.963316 -0.794002 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -5.959193 2.235660 -0.134858 + 1 Cl 17.0000 0 35.453 -9.762655 2.103009 -0.209020 + 2 O 8.0000 0 15.999 -1.872778 2.864585 -0.018218 + 3 H 1.0000 0 1.008 -4.728285 3.880569 0.126697 + 4 H 1.0000 0 1.008 -5.206258 1.006082 1.319197 + 5 H 1.0000 0 1.008 -5.254788 1.485971 -1.887741 + 6 H 1.0000 0 1.008 -1.849375 1.820404 -1.500447 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.014311561166 0.00000000 0.00000000 + O 1 2 0 2.188769001246 173.23140480 0.00000000 + H 1 2 3 1.095955316191 128.60903887 4.09163141 + H 1 2 4 1.083592541077 111.11954330 122.67546097 + H 1 2 5 1.075521729890 108.46024912 115.26050247 + H 3 1 6 0.959528921887 84.38385887 350.59837835 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.806497198994 0.00000000 0.00000000 + O 1 2 0 4.136173982771 173.23140480 0.00000000 + H 1 2 3 2.071055402616 128.60903887 4.09163141 + H 1 2 4 2.047693143395 111.11954330 122.67546097 + H 1 2 5 2.032441520573 108.46024912 115.26050247 + H 3 1 6 1.813246879943 84.38385887 350.59837835 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 507 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1559 + la=0 lb=0: 163 shell pairs + la=1 lb=0: 191 shell pairs + la=1 lb=1: 64 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 32 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 90.651950443260 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.078e-02 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32595 +Total number of batches ... 512 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4656 +Time for grid setup = 0.244 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4107 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 587 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8831 +Total number of batches ... 143 +Average number of points per batch ... 61 +Average number of grid points per atom ... 1262 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20095 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2871 +UseSFitting ... on + +Time for X-Grid setup = 0.230 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5059117040 0.000000000000 0.01137294 0.00055176 0.0243136 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -575.50682359 -0.0009118821 0.002798 0.002798 0.033781 0.001815 + *** Restarting incremental Fock matrix formation *** + 2 -575.50929085 -0.0024672607 0.001387 0.005032 0.015216 0.000715 + 3 -575.50937839 -0.0000875460 0.001247 0.005254 0.005931 0.000432 + 4 -575.50935128 0.0000271171 0.001896 0.003099 0.003488 0.000266 + 5 -575.50939527 -0.0000439924 0.000128 0.000274 0.000604 0.000036 + 6 -575.50939542 -0.0000001538 0.000107 0.000149 0.000317 0.000017 + 7 -575.50939563 -0.0000002062 0.000013 0.000021 0.000045 0.000002 + 8 -575.50939563 0.0000000001 0.000011 0.000013 0.000025 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Old exchange energy = -8.512677065 Eh +New exchange energy = -8.512643498 Eh +Exchange energy change after final integration = 0.000033567 Eh +Total energy after final integration = -575.509362062 Eh +Final COS-X integration done in = 0.829 sec +Total Energy : -575.50936206 Eh -15660.40590 eV + Last Energy change ... -1.8853e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.509362062326 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.0 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.004966689 0.010285938 -0.007244588 + 2 Cl : -0.004845017 -0.000353304 -0.000261213 + 3 O : -0.034147914 -0.005419565 -0.009550732 + 4 H : 0.010675149 -0.024326611 0.000868702 + 5 H : 0.014313034 0.009946890 -0.010145430 + 6 H : 0.015561822 0.008009529 0.018369611 + 7 H : -0.006521410 0.001927216 0.007977142 + +Difference to translation invariance: + : 0.0000023530 0.0000700931 0.0000134916 + +Difference to rotation invariance: + : 0.0000639564 0.0005680301 -0.0002861734 + +Norm of the cartesian gradient ... 0.0579669041 +RMS gradient ... 0.0126494155 +MAX gradient ... 0.0341479138 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.024 sec + +One electron gradient .... 0.022 sec ( 1.1%) +RI-J Coulomb gradient .... 0.166 sec ( 8.2%) +COSX gradient .... 0.961 sec ( 47.5%) +XC gradient .... 0.701 sec ( 34.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.509362062 Eh +Current gradient norm .... 0.057966904 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.000375828 0.131796745 0.198126871 0.219977264 0.241463928 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.00037583 and components: + 1. -0.28703034 + 2. 0.37803631 + 3. 0.07652978 + 4. 0.02087741 + 5. 0.02659930 + 6. -0.00049507 + 7. 0.23372076 + 8. 0.14285388 + 9. -0.13800302 + 10. -0.31352800 + 11. 0.14173551 + 12. -0.05896793 + 13. -0.22822505 + 14. -0.12965671 + 15. -0.19972330 + 16. -0.05810853 + 17. -0.44187775 + 18. -0.37771586 + 19. -0.31885656 + +Lambda that maximizes along the TS mode: 0.00501791 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00972922 step = 0.00972922 +In cycle 2: lambdaN = -0.00974957 step = 0.00002036 +In cycle 3: lambdaN = -0.00974958 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00974958 +Calculated stepsize too large ( 0.7971 > 0.3000). Scaled with 0.3764. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0688247202 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0487008273 RMS(Int)= 0.0684234403 + Iter 1: RMS(Cart)= 0.0022678452 RMS(Int)= 0.0026246040 + Iter 2: RMS(Cart)= 0.0001787476 RMS(Int)= 0.0002312784 + Iter 3: RMS(Cart)= 0.0000173664 RMS(Int)= 0.0000195788 + Iter 4: RMS(Cart)= 0.0000014619 RMS(Int)= 0.0000018578 + Iter 5: RMS(Cart)= 0.0000001391 RMS(Int)= 0.0000001604 + Iter 6: RMS(Cart)= 0.0000000123 RMS(Int)= 0.0000000156 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000531739 0.0000050000 NO + RMS gradient 0.0144521611 0.0001000000 NO + MAX gradient 0.0407501327 0.0003000000 NO + RMS step 0.0688247202 0.0020000000 NO + MAX step 0.1129097891 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0597 Max(Angles) 5.36 + Max(Dihed) 6.47 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.0143 0.004861 -0.0489 1.9654 0.29 + 2. B(O 2,C 0) 2.1888 -0.040750 0.0597 2.2485 0.38 + 3. B(H 3,C 0) 1.0960 -0.012876 0.0198 1.1158 + 4. B(H 4,C 0) 1.0836 -0.007919 0.0063 1.0899 + 5. B(H 5,C 0) 1.0755 -0.013391 0.0105 1.0860 + 6. B(H 6,O 2) 0.9595 -0.007730 0.0033 0.9628 + 7. A(Cl 1,C 0,H 3) 128.61 0.013480 3.61 132.21 + 8. A(Cl 1,C 0,H 4) 111.12 0.012275 1.80 112.92 + 9. A(O 2,C 0,H 4) 73.02 -0.007391 -1.96 71.07 + 10. A(O 2,C 0,H 3) 44.64 -0.014424 -5.36 39.28 0.31 + 11. A(Cl 1,C 0,H 5) 108.46 0.011352 1.74 110.20 + 12. A(O 2,C 0,H 5) 74.81 -0.014950 0.31 75.12 + 13. A(H 3,C 0,H 5) 101.30 -0.015666 -4.93 96.37 + 14. A(H 4,C 0,H 5) 105.28 -0.011827 -2.50 102.78 + 15. A(H 3,C 0,H 4) 99.71 -0.017175 -3.33 96.39 + 16. A(C 0,O 2,H 6) 84.38 -0.012157 -0.09 84.29 + 17. D(H 6,O 2,C 0,H 4) 102.21 -0.001095 -6.47 95.74 0.44 + 18. D(H 6,O 2,C 0,H 5) -9.40 0.002631 -6.47 -15.87 0.38 + 19. D(H 6,O 2,C 0,H 3) -133.72 -0.005751 -6.47 -140.19 0.32 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 18 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.198742 1.179700 -0.079004 + Cl -5.163186 1.118442 -0.082785 + O -0.985097 1.569093 -0.015888 + H -2.471732 2.016103 0.050630 + H -2.751323 0.524941 0.668662 + H -2.806170 0.799509 -1.017494 + H -0.950921 0.939572 -0.743551 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.044746 2.229311 -0.149296 + 1 Cl 17.0000 0 35.453 -9.757008 2.113549 -0.156441 + 2 O 8.0000 0 15.999 -1.861563 2.965156 -0.030024 + 3 H 1.0000 0 1.008 -4.670896 3.809883 0.095677 + 4 H 1.0000 0 1.008 -5.199246 0.991994 1.263588 + 5 H 1.0000 0 1.008 -5.302892 1.510854 -1.922785 + 6 H 1.0000 0 1.008 -1.796980 1.775534 -1.405108 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 1.965402908606 0.00000000 0.00000000 + O 1 2 0 2.248518288051 171.67476066 0.00000000 + H 1 2 3 1.115759147989 132.44279948 358.54468879 + H 1 2 4 1.089908021510 113.13544090 122.87047695 + H 1 2 5 1.086011805701 110.40970217 115.50643138 + H 3 1 6 0.962786660034 84.28956323 344.24460210 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.714073240077 0.00000000 0.00000000 + O 1 2 0 4.249083771529 171.67476066 0.00000000 + H 1 2 3 2.108479221117 132.44279948 358.54468879 + H 1 2 4 2.059627671817 113.13544090 122.87047695 + H 1 2 5 2.052264890980 110.40970217 115.50643138 + H 3 1 6 1.819403112857 84.28956323 344.24460210 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 507 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1558 + la=0 lb=0: 163 shell pairs + la=1 lb=0: 191 shell pairs + la=1 lb=1: 64 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 32 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 90.887189506552 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.106e-02 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32601 +Total number of batches ... 513 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4657 +Time for grid setup = 0.228 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4100 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 586 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8817 +Total number of batches ... 141 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1260 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20099 +Total number of batches ... 318 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2871 +UseSFitting ... on + +Time for X-Grid setup = 0.230 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5049756633 0.000000000000 0.00969300 0.00056977 0.0211614 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -575.50597125 -0.0009955890 0.002582 0.002582 0.028785 0.001859 + *** Restarting incremental Fock matrix formation *** + 2 -575.50867502 -0.0027037637 0.001571 0.004357 0.012039 0.000669 + 3 -575.50877225 -0.0000972366 0.001199 0.005970 0.005609 0.000406 + 4 -575.50874753 0.0000247214 0.001879 0.003646 0.003412 0.000249 + 5 -575.50878905 -0.0000415186 0.000122 0.000311 0.000563 0.000030 + 6 -575.50878916 -0.0000001062 0.000138 0.000181 0.000345 0.000015 + 7 -575.50878939 -0.0000002377 0.000027 0.000034 0.000150 0.000007 + 8 -575.50878940 -0.0000000017 0.000024 0.000016 0.000071 0.000003 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Old exchange energy = -8.511558321 Eh +New exchange energy = -8.511537346 Eh +Exchange energy change after final integration = 0.000020975 Eh +Total energy after final integration = -575.508768434 Eh +Final COS-X integration done in = 0.892 sec +Total Energy : -575.50876843 Eh -15660.38975 eV + Last Energy change ... -1.4139e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 7 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.508768434163 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.2 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000795403 0.010781364 -0.003166362 + 2 Cl : -0.005924041 0.000151173 -0.000158374 + 3 O : -0.031918002 -0.006180299 -0.007479056 + 4 H : 0.008104436 -0.022226773 0.000422381 + 5 H : 0.015991629 0.009682003 -0.009286106 + 6 H : 0.017553624 0.007073427 0.014374079 + 7 H : -0.004593402 0.000729035 0.005281565 + +Difference to translation invariance: + : 0.0000096470 0.0000099303 -0.0000118725 + +Difference to rotation invariance: + : -0.0001126194 0.0002502694 -0.0001968213 + +Norm of the cartesian gradient ... 0.0537105913 +RMS gradient ... 0.0117206119 +MAX gradient ... 0.0319180020 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.420 sec + +One electron gradient .... 0.027 sec ( 1.1%) +RI-J Coulomb gradient .... 0.187 sec ( 7.7%) +COSX gradient .... 1.195 sec ( 49.4%) +XC gradient .... 0.820 sec ( 33.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.508768434 Eh +Current gradient norm .... 0.053710591 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.000553914 0.132105563 0.197874886 0.219825209 0.240660681 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.00055391 and components: + 1. -0.33323378 + 2. 0.35627514 + 3. 0.11603781 + 4. 0.02223149 + 5. 0.02476887 + 6. -0.00275881 + 7. 0.24916420 + 8. 0.11849549 + 9. -0.08260264 + 10. -0.35744733 + 11. 0.11980325 + 12. -0.03470916 + 13. -0.21970769 + 14. -0.11688573 + 15. -0.23099981 + 16. -0.04404374 + 17. -0.42005395 + 18. -0.34665029 + 19. -0.32760280 + +Lambda that maximizes along the TS mode: 0.00466511 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00809652 step = 0.00809652 +In cycle 2: lambdaN = -0.00810820 step = 0.00001167 +In cycle 3: lambdaN = -0.00810820 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00810820 +Calculated stepsize too large ( 0.8281 > 0.3000). Scaled with 0.3623. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0688247202 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0536944900 RMS(Int)= 0.0685146486 + Iter 1: RMS(Cart)= 0.0025819901 RMS(Int)= 0.0028043239 + Iter 2: RMS(Cart)= 0.0001988341 RMS(Int)= 0.0002402488 + Iter 3: RMS(Cart)= 0.0000200667 RMS(Int)= 0.0000204342 + Iter 4: RMS(Cart)= 0.0000016182 RMS(Int)= 0.0000019182 + Iter 5: RMS(Cart)= 0.0000001514 RMS(Int)= 0.0000001560 + Iter 6: RMS(Cart)= 0.0000000132 RMS(Int)= 0.0000000154 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change 0.0005936282 0.0000050000 NO + RMS gradient 0.0132277570 0.0001000000 NO + MAX gradient 0.0369460318 0.0003000000 NO + RMS step 0.0688247202 0.0020000000 NO + MAX step 0.1086862712 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0575 Max(Angles) 6.16 + Max(Dihed) 6.23 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 1.9654 0.005919 -0.0559 1.9095 0.33 + 2. B(O 2,C 0) 2.2485 -0.036946 0.0575 2.3060 0.36 + 3. B(H 3,C 0) 1.1158 -0.011338 0.0256 1.1414 + 4. B(H 4,C 0) 1.0899 -0.005623 0.0053 1.0952 + 5. B(H 5,C 0) 1.0860 -0.008548 0.0074 1.0934 + 6. B(H 6,O 2) 0.9628 -0.004652 0.0014 0.9642 + 7. A(Cl 1,C 0,H 3) 132.44 0.011736 3.83 136.27 + 8. A(Cl 1,C 0,H 4) 113.14 0.012576 1.18 114.32 + 9. A(O 2,C 0,H 4) 71.38 -0.009603 -0.62 70.76 + 10. A(O 2,C 0,H 3) 39.24 -0.010817 -6.16 33.07 0.36 + 11. A(Cl 1,C 0,H 5) 110.41 0.011435 1.20 111.61 + 12. A(O 2,C 0,H 5) 74.28 -0.015430 0.80 75.08 + 13. A(H 3,C 0,H 5) 97.31 -0.016244 -4.40 92.92 + 14. A(H 4,C 0,H 5) 103.54 -0.011583 -2.18 101.36 + 15. A(H 3,C 0,H 4) 95.92 -0.017227 -3.80 92.12 + 16. A(C 0,O 2,H 6) 84.29 -0.008598 -0.01 84.28 + 17. D(H 6,O 2,C 0,H 4) 94.83 -0.000617 -6.23 88.60 0.42 + 18. D(H 6,O 2,C 0,H 5) -15.76 0.001281 -6.23 -21.98 0.35 + 19. D(H 6,O 2,C 0,H 3) -139.39 -0.004986 -6.23 -145.61 0.33 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 19 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.241988 1.173040 -0.086560 + Cl -5.150831 1.131852 -0.056959 + O -0.982303 1.629172 -0.026942 + H -2.428148 1.964355 0.032851 + H -2.760589 0.513318 0.643114 + H -2.841166 0.803177 -1.034183 + H -0.922145 0.932445 -0.690752 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.126469 2.216725 -0.163575 + 1 Cl 17.0000 0 35.453 -9.733660 2.138891 -0.107637 + 2 O 8.0000 0 15.999 -1.856284 3.078688 -0.050912 + 3 H 1.0000 0 1.008 -4.588535 3.712094 0.062079 + 4 H 1.0000 0 1.008 -5.216757 0.970030 1.215310 + 5 H 1.0000 0 1.008 -5.369026 1.517785 -1.954323 + 6 H 1.0000 0 1.008 -1.742601 1.762066 -1.305331 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 1.909516859483 0.00000000 0.00000000 + O 1 2 0 2.306032585461 169.55251991 0.00000000 + H 1 2 3 1.141391294645 136.56086979 356.60212880 + H 1 2 4 1.095172718400 114.58782751 122.57520939 + H 1 2 5 1.093364875648 111.87631305 115.82289763 + H 3 1 6 0.964204600010 84.28450080 338.40935536 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.608463912528 0.00000000 0.00000000 + O 1 2 0 4.357770042419 169.55251991 0.00000000 + H 1 2 3 2.156916958520 136.56086979 356.60212880 + H 1 2 4 2.069576507119 114.58782751 122.57520939 + H 1 2 5 2.066160179423 111.87631305 115.82289763 + H 3 1 6 1.822082631086 84.28450080 338.40935536 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 507 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1561 + la=0 lb=0: 163 shell pairs + la=1 lb=0: 191 shell pairs + la=1 lb=1: 64 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 32 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 91.409000549375 Eh + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.121e-02 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32603 +Total number of batches ... 512 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4658 +Time for grid setup = 0.229 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4097 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 585 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8812 +Total number of batches ... 141 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1259 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20092 +Total number of batches ... 317 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2870 +UseSFitting ... on + +Time for X-Grid setup = 0.233 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5039822428 0.000000000000 0.00901705 0.00060661 0.0202315 0.7000 + 1 -575.5051460845 -0.001163841723 0.00833594 0.00059064 0.0157960 0.7000 + ***Turning on DIIS*** + 2 -575.5060719695 -0.000925885023 0.02258811 0.00161374 0.0117660 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 3 -575.50840952 -0.0023375477 0.001362 0.001362 0.004770 0.000278 + *** Restarting incremental Fock matrix formation *** + 4 -575.50844581 -0.0000362883 0.000898 0.004511 0.004127 0.000299 + 5 -575.50843559 0.0000102164 0.001316 0.001795 0.003607 0.000184 + 6 -575.50846038 -0.0000247880 0.000124 0.000282 0.000676 0.000038 + 7 -575.50846038 0.0000000010 0.000180 0.000187 0.000349 0.000018 + 8 -575.50846076 -0.0000003828 0.000024 0.000040 0.000125 0.000007 + 9 -575.50846076 -0.0000000019 0.000018 0.000023 0.000056 0.000003 + 10 -575.50846077 -0.0000000101 0.000003 0.000003 0.000009 0.000000 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Old exchange energy = -8.512182238 Eh +New exchange energy = -8.512178377 Eh +Exchange energy change after final integration = 0.000003861 Eh +Total energy after final integration = -575.508456910 Eh +Final COS-X integration done in = 0.810 sec +Total Energy : -575.50845691 Eh -15660.38127 eV + Last Energy change ... 8.4810e-11 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 7 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.508456909743 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.0 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.004357303 0.011277885 -0.000496496 + 2 Cl : -0.003867692 0.000802792 -0.000153397 + 3 O : -0.028572547 -0.007736291 -0.006650357 + 4 H : 0.003223197 -0.021739722 -0.000014322 + 5 H : 0.017583064 0.010063880 -0.008853395 + 6 H : 0.018663427 0.007017421 0.012110058 + 7 H : -0.002680932 0.000348352 0.004030563 + +Difference to translation invariance: + : -0.0000087864 0.0000343174 -0.0000273458 + +Difference to rotation invariance: + : -0.0002365334 0.0000891779 -0.0003046015 + +Norm of the cartesian gradient ... 0.0512067059 +RMS gradient ... 0.0111742193 +MAX gradient ... 0.0285725466 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.121 sec + +One electron gradient .... 0.021 sec ( 1.0%) +RI-J Coulomb gradient .... 0.173 sec ( 8.2%) +COSX gradient .... 1.011 sec ( 47.7%) +XC gradient .... 0.743 sec ( 35.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.508456910 Eh +Current gradient norm .... 0.051206706 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.000465123 0.132048723 0.197770012 0.219709273 0.240007358 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.00046512 and components: + 1. 0.33045893 + 2. -0.34022321 + 3. -0.17887578 + 4. -0.02061035 + 5. -0.02327722 + 6. 0.00225110 + 7. -0.26108385 + 8. -0.08127659 + 9. 0.01142213 + 10. 0.40798648 + 11. -0.08806402 + 12. -0.00715966 + 13. 0.20351355 + 14. 0.09100369 + 15. 0.23219402 + 16. 0.03728229 + 17. 0.41165931 + 18. 0.32433858 + 19. 0.33653207 + +Lambda that maximizes along the TS mode: 0.00248348 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00727903 step = 0.00727903 +In cycle 2: lambdaN = -0.00728816 step = 0.00000913 +In cycle 3: lambdaN = -0.00728816 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00728816 +Calculated stepsize too large ( 0.8247 > 0.3000). Scaled with 0.3638. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0688247202 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0602016776 RMS(Int)= 0.0684475295 + Iter 1: RMS(Cart)= 0.0030813865 RMS(Int)= 0.0031227071 + Iter 2: RMS(Cart)= 0.0002447022 RMS(Int)= 0.0002632611 + Iter 3: RMS(Cart)= 0.0000232228 RMS(Int)= 0.0000225364 + Iter 4: RMS(Cart)= 0.0000020088 RMS(Int)= 0.0000025238 + Iter 5: RMS(Cart)= 0.0000002178 RMS(Int)= 0.0000001974 + Iter 6: RMS(Cart)= 0.0000000209 RMS(Int)= 0.0000000184 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change 0.0003115244 0.0000050000 NO + RMS gradient 0.0122678950 0.0001000000 NO + MAX gradient 0.0321467151 0.0003000000 NO + RMS step 0.0688247202 0.0020000000 NO + MAX step 0.1091343205 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0578 Max(Angles) 6.25 + Max(Dihed) 6.25 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 1.9095 0.003846 -0.0519 1.8576 0.33 + 2. B(O 2,C 0) 2.3060 -0.032147 0.0578 2.3638 0.34 + 3. B(H 3,C 0) 1.1414 -0.012782 0.0372 1.1786 + 4. B(H 4,C 0) 1.0952 -0.004226 0.0041 1.0993 + 5. B(H 5,C 0) 1.0934 -0.006024 0.0057 1.0990 + 6. B(H 6,O 2) 0.9642 -0.003211 0.0009 0.9651 + 7. A(Cl 1,C 0,H 3) 136.56 0.010004 4.00 140.56 0.26 + 8. A(Cl 1,C 0,H 4) 114.59 0.013032 0.34 114.93 + 9. A(O 2,C 0,H 4) 70.80 -0.012258 0.97 71.77 + 10. A(O 2,C 0,H 3) 33.01 -0.006744 -6.25 26.76 0.41 + 11. A(Cl 1,C 0,H 5) 111.88 0.011327 0.50 112.37 + 12. A(O 2,C 0,H 5) 74.34 -0.016044 1.68 76.02 + 13. A(H 3,C 0,H 5) 93.66 -0.016504 -3.88 89.78 + 14. A(H 4,C 0,H 5) 102.27 -0.010904 -1.70 100.57 + 15. A(H 3,C 0,H 4) 91.98 -0.017242 -3.67 88.31 + 16. A(C 0,O 2,H 6) 84.28 -0.005063 -0.05 84.23 + 17. D(H 6,O 2,C 0,H 4) 87.76 0.000087 -6.25 81.51 0.41 + 18. D(H 6,O 2,C 0,H 5) -21.59 -0.000134 -6.25 -27.84 0.32 + 19. D(H 6,O 2,C 0,H 3) -145.17 -0.004233 -6.25 -151.42 0.34 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 20 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.281149 1.165527 -0.093347 + Cl -5.137629 1.148453 -0.031971 + O -0.977929 1.694692 -0.041997 + H -2.370207 1.905747 0.012817 + H -2.783399 0.494874 0.621448 + H -2.886470 0.800050 -1.051735 + H -0.890386 0.938017 -0.634646 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.200474 2.202527 -0.176400 + 1 Cl 17.0000 0 35.453 -9.708713 2.170261 -0.060416 + 2 O 8.0000 0 15.999 -1.848019 3.202504 -0.079362 + 3 H 1.0000 0 1.008 -4.479041 3.601340 0.024221 + 4 H 1.0000 0 1.008 -5.259863 0.935176 1.174366 + 5 H 1.0000 0 1.008 -5.454637 1.511876 -1.987490 + 6 H 1.0000 0 1.008 -1.682586 1.772596 -1.199308 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 1.857572784218 0.00000000 0.00000000 + O 1 2 0 2.363783980466 167.19890645 0.00000000 + H 1 2 3 1.178564023716 140.82934539 356.46121620 + H 1 2 4 1.099301037121 115.17784457 122.18133511 + H 1 2 5 1.099023184091 112.62286592 115.92285571 + H 3 1 6 0.965118736879 84.23372777 332.70359113 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.510303835998 0.00000000 0.00000000 + O 1 2 0 4.466904362830 167.19890645 0.00000000 + H 1 2 3 2.227163236116 140.82934539 356.46121620 + H 1 2 4 2.077377898894 115.17784457 122.18133511 + H 1 2 5 2.076852832762 112.62286592 115.92285571 + H 3 1 6 1.823810099416 84.23372777 332.70359113 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 507 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1561 + la=0 lb=0: 163 shell pairs + la=1 lb=0: 191 shell pairs + la=1 lb=1: 64 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 32 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 91.916575330755 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.127e-02 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32608 +Total number of batches ... 513 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4658 +Time for grid setup = 0.230 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4110 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 587 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8824 +Total number of batches ... 142 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1261 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20095 +Total number of batches ... 318 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2871 +UseSFitting ... on + +Time for X-Grid setup = 0.225 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5041250880 0.000000000000 0.00970285 0.00064860 0.0214988 0.7000 + 1 -575.5054626198 -0.001337531793 0.00905885 0.00062781 0.0165973 0.7000 + ***Turning on DIIS*** + 2 -575.5065253211 -0.001062701272 0.02378113 0.00170413 0.0122198 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 3 -575.50921505 -0.0026897327 0.001607 0.001607 0.003159 0.000262 + *** Restarting incremental Fock matrix formation *** + 4 -575.50926119 -0.0000461364 0.000779 0.003751 0.003679 0.000290 + 5 -575.50926038 0.0000008100 0.001208 0.001132 0.002662 0.000151 + 6 -575.50927540 -0.0000150187 0.000165 0.000379 0.000672 0.000049 + 7 -575.50927578 -0.0000003801 0.000150 0.000186 0.000346 0.000017 + 8 -575.50927601 -0.0000002275 0.000045 0.000056 0.000154 0.000010 + 9 -575.50927602 -0.0000000114 0.000022 0.000029 0.000070 0.000004 + 10 -575.50927603 -0.0000000140 0.000005 0.000007 0.000023 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Old exchange energy = -8.513386741 Eh +New exchange energy = -8.513383316 Eh +Exchange energy change after final integration = 0.000003426 Eh +Total energy after final integration = -575.509272607 Eh +Final COS-X integration done in = 0.765 sec +Total Energy : -575.50927261 Eh -15660.40347 eV + Last Energy change ... -1.0350e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 7 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.509272607246 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 0.9 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.012122014 0.011415234 0.001835092 + 2 Cl : 0.001358771 0.001226219 -0.000394262 + 3 O : -0.022093243 -0.008668335 -0.005435378 + 4 H : -0.003375807 -0.021850271 -0.000796284 + 5 H : 0.018561451 0.010493568 -0.008484785 + 6 H : 0.018925223 0.007047851 0.010300303 + 7 H : -0.001265037 0.000318985 0.002947566 + +Difference to translation invariance: + : -0.0000106556 -0.0000167495 -0.0000277487 + +Difference to rotation invariance: + : -0.0002296324 -0.0001162112 -0.0000393762 + +Norm of the cartesian gradient ... 0.0491664482 +RMS gradient ... 0.0107289986 +MAX gradient ... 0.0220932431 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.042 sec + +One electron gradient .... 0.022 sec ( 1.1%) +RI-J Coulomb gradient .... 0.161 sec ( 7.9%) +COSX gradient .... 0.940 sec ( 46.0%) +XC gradient .... 0.754 sec ( 36.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.509272607 Eh +Current gradient norm .... 0.049166448 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + 0.000314130 0.131641634 0.197727494 0.219651091 0.239291101 +Hessian has 0 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue 0.00031413 and components: + 1. 0.26557839 + 2. -0.32727752 + 3. -0.27390665 + 4. -0.01829573 + 5. -0.02096545 + 6. 0.00215200 + 7. -0.26174628 + 8. -0.03175662 + 9. -0.05948798 + 10. 0.42909091 + 11. -0.04585299 + 12. -0.05327963 + 13. 0.17174125 + 14. 0.05234784 + 15. 0.19811355 + 16. 0.02753818 + 17. 0.42035312 + 18. 0.32856627 + 19. 0.35712730 + +Lambda that maximizes along the TS mode: 0.00196980 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00697405 step = 0.00697405 +In cycle 2: lambdaN = -0.00698337 step = 0.00000932 +In cycle 3: lambdaN = -0.00698337 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00698337 +Calculated stepsize too large ( 0.9123 > 0.3000). Scaled with 0.3289. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0688247202 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0525385464 RMS(Int)= 0.0683473882 + Iter 1: RMS(Cart)= 0.0030782561 RMS(Int)= 0.0032058241 + Iter 2: RMS(Cart)= 0.0002441119 RMS(Int)= 0.0002342225 + Iter 3: RMS(Cart)= 0.0000243748 RMS(Int)= 0.0000232122 + Iter 4: RMS(Cart)= 0.0000017894 RMS(Int)= 0.0000021476 + Iter 5: RMS(Cart)= 0.0000002156 RMS(Int)= 0.0000001928 + Iter 6: RMS(Cart)= 0.0000000181 RMS(Int)= 0.0000000184 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0008156975 0.0000050000 NO + RMS gradient 0.0113403035 0.0001000000 NO + MAX gradient 0.0246752626 0.0003000000 NO + RMS step 0.0688247202 0.0020000000 NO + MAX step 0.0986562850 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0522 Max(Angles) 5.65 + Max(Dihed) 5.65 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 1.8576 -0.001384 0.0522 1.9098 0.27 + 2. B(O 2,C 0) 2.3638 -0.024675 -0.0522 2.3116 0.33 + 3. B(H 3,C 0) 1.1786 -0.016404 -0.0456 1.1329 0.27 + 4. B(H 4,C 0) 1.0993 -0.003509 -0.0035 1.0958 + 5. B(H 5,C 0) 1.0990 -0.004532 -0.0034 1.0956 + 6. B(H 6,O 2) 0.9651 -0.002189 0.0012 0.9663 + 7. A(Cl 1,C 0,H 3) 140.83 0.008737 -5.65 135.18 0.26 + 8. A(Cl 1,C 0,H 4) 115.18 0.013105 -1.81 113.37 + 9. A(O 2,C 0,H 4) 71.41 -0.014790 -0.01 71.40 + 10. A(O 2,C 0,H 3) 26.40 -0.002766 5.65 32.06 0.43 + 11. A(Cl 1,C 0,H 5) 112.62 0.010761 -2.05 110.58 + 12. A(O 2,C 0,H 5) 75.14 -0.016447 0.34 75.48 + 13. A(H 3,C 0,H 5) 90.56 -0.016341 3.67 94.24 + 14. A(H 4,C 0,H 5) 101.63 -0.009719 1.08 102.70 + 15. A(H 3,C 0,H 4) 88.55 -0.016931 4.87 93.42 + 16. A(C 0,O 2,H 6) 84.23 -0.002402 1.06 85.29 + 17. D(H 6,O 2,C 0,H 4) 80.72 0.000738 5.65 86.37 0.42 + 18. D(H 6,O 2,C 0,H 5) -27.30 -0.001315 5.65 -21.64 0.33 + 19. D(H 6,O 2,C 0,H 3) -151.18 -0.002983 5.65 -145.52 0.36 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 21 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.239810 1.168690 -0.086586 + Cl -5.149128 1.150040 -0.048963 + O -0.978829 1.645921 -0.026526 + H -2.432695 1.955729 0.025961 + H -2.773583 0.495637 0.641718 + H -2.859041 0.788456 -1.040970 + H -0.894083 0.942886 -0.684064 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.122354 2.208505 -0.163624 + 1 Cl 17.0000 0 35.453 -9.730441 2.173260 -0.092527 + 2 O 8.0000 0 15.999 -1.849719 3.110341 -0.050127 + 3 H 1.0000 0 1.008 -4.597128 3.695793 0.049059 + 4 H 1.0000 0 1.008 -5.241313 0.936618 1.212671 + 5 H 1.0000 0 1.008 -5.402805 1.489966 -1.967148 + 6 H 1.0000 0 1.008 -1.689573 1.781796 -1.292693 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 1.909779441523 0.00000000 0.00000000 + O 1 2 0 2.311577322994 168.34432778 0.00000000 + H 1 2 3 1.132930410656 135.81295039 356.41801171 + H 1 2 4 1.095807514920 113.97070641 123.21508991 + H 1 2 5 1.095633000319 111.17517171 115.34038239 + H 3 1 6 0.966331402570 85.29066512 338.01826223 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.608960120672 0.00000000 0.00000000 + O 1 2 0 4.368248077842 168.34432778 0.00000000 + H 1 2 3 2.140928204931 135.81295039 356.41801171 + H 1 2 4 2.070776098692 113.97070641 123.21508991 + H 1 2 5 2.070446313889 111.17517171 115.34038239 + H 3 1 6 1.826101705465 85.29066512 338.01826223 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 507 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1560 + la=0 lb=0: 163 shell pairs + la=1 lb=0: 191 shell pairs + la=1 lb=1: 64 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 32 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 91.314959239622 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.127e-02 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32603 +Total number of batches ... 514 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4658 +Time for grid setup = 0.256 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4102 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 586 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8818 +Total number of batches ... 140 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1260 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20096 +Total number of batches ... 318 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2871 +UseSFitting ... on + +Time for X-Grid setup = 0.226 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5056341625 0.000000000000 0.00952624 0.00062654 0.0192914 0.7000 + 1 -575.5068812834 -0.001247120873 0.00904092 0.00060020 0.0149769 0.7000 + ***Turning on DIIS*** + 2 -575.5078536964 -0.000972413018 0.02411569 0.00161093 0.0109616 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 3 -575.51029561 -0.0024419117 0.001548 0.001548 0.003731 0.000278 + *** Restarting incremental Fock matrix formation *** + 4 -575.51033411 -0.0000385019 0.001163 0.005835 0.006403 0.000401 + 5 -575.51028942 0.0000446948 0.002300 0.003133 0.004433 0.000262 + 6 -575.51035694 -0.0000675254 0.000080 0.000158 0.000207 0.000016 + 7 -575.51035703 -0.0000000903 0.000045 0.000039 0.000088 0.000006 + 8 -575.51035706 -0.0000000339 0.000015 0.000022 0.000061 0.000003 + 9 -575.51035707 -0.0000000035 0.000010 0.000008 0.000031 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + +Old exchange energy = -8.512464755 Eh +New exchange energy = -8.512461968 Eh +Exchange energy change after final integration = 0.000002787 Eh +Total energy after final integration = -575.510354283 Eh +Final COS-X integration done in = 0.735 sec +Total Energy : -575.51035428 Eh -15660.43290 eV + Last Energy change ... -2.2341e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.2204e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 7 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.510354283203 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.1 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.002034216 0.015579961 0.001480115 + 2 Cl : -0.003201068 0.000794107 -0.000238989 + 3 O : -0.027994219 -0.006066610 -0.005317409 + 4 H : 0.000877224 -0.023958403 -0.000714463 + 5 H : 0.016811008 0.008591175 -0.008314710 + 6 H : 0.017699815 0.005886997 0.010115294 + 7 H : -0.002160642 -0.000790687 0.002982226 + +Difference to translation invariance: + : -0.0000020982 0.0000365415 -0.0000079372 + +Difference to rotation invariance: + : -0.0001983144 0.0001621894 -0.0002400509 + +Norm of the cartesian gradient ... 0.0507349759 +RMS gradient ... 0.0110712794 +MAX gradient ... 0.0279942193 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.225 sec + +One electron gradient .... 0.017 sec ( 0.8%) +RI-J Coulomb gradient .... 0.160 sec ( 7.2%) +COSX gradient .... 1.132 sec ( 50.9%) +XC gradient .... 0.752 sec ( 33.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.510354283 Eh +Current gradient norm .... 0.050734976 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + 0.001321339 0.129289116 0.197795645 0.218772224 0.238769509 +Hessian has 0 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue 0.00132134 and components: + 1. 0.26544901 + 2. -0.30271954 + 3. -0.29531732 + 4. -0.01927834 + 5. -0.01997072 + 6. 0.00368391 + 7. -0.29926747 + 8. -0.05812261 + 9. 0.00184185 + 10. 0.41387413 + 11. -0.07325601 + 12. 0.00712792 + 13. 0.22657858 + 14. 0.07522742 + 15. 0.26132961 + 16. 0.07357022 + 17. 0.36360724 + 18. 0.31218437 + 19. 0.34623341 + +Lambda that maximizes along the TS mode: 0.00390340 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00694752 step = 0.00694752 +In cycle 2: lambdaN = -0.00695595 step = 0.00000843 +In cycle 3: lambdaN = -0.00695595 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00695595 +Calculated stepsize too large ( 0.9455 > 0.3000). Scaled with 0.3173. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0688247202 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0533134277 RMS(Int)= 0.0678949219 + Iter 1: RMS(Cart)= 0.0033113861 RMS(Int)= 0.0031326933 + Iter 2: RMS(Cart)= 0.0002486071 RMS(Int)= 0.0002693342 + Iter 3: RMS(Cart)= 0.0000253182 RMS(Int)= 0.0000217986 + Iter 4: RMS(Cart)= 0.0000023746 RMS(Int)= 0.0000026815 + Iter 5: RMS(Cart)= 0.0000002211 RMS(Int)= 0.0000001964 + Iter 6: RMS(Cart)= 0.0000000238 RMS(Int)= 0.0000000227 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0010816760 0.0000050000 NO + RMS gradient 0.0118541594 0.0001000000 NO + MAX gradient 0.0309675187 0.0003000000 NO + RMS step 0.0688247202 0.0020000000 NO + MAX step 0.0951873381 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0504 Max(Angles) 5.45 + Max(Dihed) 5.45 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 1.9098 0.003188 -0.0488 1.8610 0.27 + 2. B(O 2,C 0) 2.3116 -0.030968 0.0504 2.3619 0.30 + 3. B(H 3,C 0) 1.1329 -0.016096 0.0504 1.1833 0.30 + 4. B(H 4,C 0) 1.0958 -0.003647 0.0041 1.0999 + 5. B(H 5,C 0) 1.0956 -0.004698 0.0048 1.1005 + 6. B(H 6,O 2) 0.9663 -0.001654 -0.0002 0.9662 + 7. A(Cl 1,C 0,H 3) 135.81 0.009696 5.45 141.27 0.30 + 8. A(Cl 1,C 0,H 4) 113.97 0.012643 0.25 114.22 + 9. A(O 2,C 0,H 4) 72.14 -0.010954 0.97 73.11 + 10. A(O 2,C 0,H 3) 32.56 -0.007993 -5.45 27.11 0.41 + 11. A(Cl 1,C 0,H 5) 111.18 0.010519 0.63 111.81 + 12. A(O 2,C 0,H 5) 75.78 -0.014310 1.12 76.90 + 13. A(H 3,C 0,H 5) 94.59 -0.015722 -5.04 89.56 + 14. A(H 4,C 0,H 5) 102.59 -0.010277 -1.61 100.98 + 15. A(H 3,C 0,H 4) 93.30 -0.016272 -5.21 88.09 0.26 + 16. A(C 0,O 2,H 6) 85.29 -0.004268 -1.11 84.19 + 17. D(H 6,O 2,C 0,H 4) 86.55 -0.001026 -5.45 81.10 0.36 + 18. D(H 6,O 2,C 0,H 5) -21.98 0.000251 -5.45 -27.44 0.31 + 19. D(H 6,O 2,C 0,H 3) -145.37 -0.003677 -5.45 -150.82 0.35 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 22 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.278500 1.168867 -0.092257 + Cl -5.138399 1.144967 -0.031980 + O -0.977093 1.697690 -0.040573 + H -2.358475 1.905984 0.009793 + H -2.791833 0.490860 0.624210 + H -2.892579 0.798166 -1.053847 + H -0.890290 0.940826 -0.634776 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.195468 2.208838 -0.174340 + 1 Cl 17.0000 0 35.453 -9.710167 2.163674 -0.060433 + 2 O 8.0000 0 15.999 -1.846438 3.208168 -0.076672 + 3 H 1.0000 0 1.008 -4.456873 3.601788 0.018506 + 4 H 1.0000 0 1.008 -5.275799 0.927592 1.179586 + 5 H 1.0000 0 1.008 -5.466183 1.508315 -1.991482 + 6 H 1.0000 0 1.008 -1.682405 1.777904 -1.199552 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 1.861028540229 0.00000000 0.00000000 + O 1 2 0 2.361948292900 167.40690392 0.00000000 + H 1 2 3 1.183301384180 141.46623317 356.11317492 + H 1 2 4 1.099937505330 114.40402766 122.76075663 + H 1 2 5 1.100458990265 111.99056422 115.31640753 + H 3 1 5 0.966154152680 84.18542750 80.68946487 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.516834268445 0.00000000 0.00000000 + O 1 2 0 4.463435416064 167.40690392 0.00000000 + H 1 2 3 2.236115549990 141.46623317 356.11317492 + H 1 2 4 2.078580649503 114.40402766 122.76075663 + H 1 2 5 2.079566113213 111.99056422 115.31640753 + H 3 1 5 1.825766751716 84.18542750 80.68946487 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 507 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1561 + la=0 lb=0: 163 shell pairs + la=1 lb=0: 191 shell pairs + la=1 lb=1: 64 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 32 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 91.844960632079 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.135e-02 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32609 +Total number of batches ... 513 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4658 +Time for grid setup = 0.283 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4108 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 587 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8824 +Total number of batches ... 142 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1261 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20099 +Total number of batches ... 318 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2871 +UseSFitting ... on + +Time for X-Grid setup = 0.262 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5050330758 0.000000000000 0.01103080 0.00066234 0.0200331 0.7000 + 1 -575.5063656497 -0.001332573882 0.01043801 0.00063080 0.0157218 0.7000 + ***Turning on DIIS*** + 2 -575.5074184809 -0.001052831170 0.02755992 0.00168793 0.0116323 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 3 -575.51008030 -0.0026618151 0.001715 0.001715 0.003500 0.000246 + *** Restarting incremental Fock matrix formation *** + 4 -575.51012379 -0.0000434906 0.000759 0.003649 0.003782 0.000299 + 5 -575.51011608 0.0000077085 0.001459 0.001145 0.002444 0.000153 + 6 -575.51013857 -0.0000224911 0.000107 0.000188 0.000325 0.000028 + 7 -575.51013875 -0.0000001838 0.000057 0.000067 0.000186 0.000009 + 8 -575.51013882 -0.0000000704 0.000009 0.000015 0.000039 0.000002 + 9 -575.51013882 0.0000000006 0.000006 0.000006 0.000015 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + +Old exchange energy = -8.513014275 Eh +New exchange energy = -8.513009555 Eh +Exchange energy change after final integration = 0.000004720 Eh +Total energy after final integration = -575.510134103 Eh +Final COS-X integration done in = 0.971 sec +Total Energy : -575.51013410 Eh -15660.42691 eV + Last Energy change ... -4.7771e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 7 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.510134103497 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.2 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.010882345 0.012376368 0.002361424 + 2 Cl : 0.001362148 0.000915554 -0.000370841 + 3 O : -0.021823184 -0.007979381 -0.004632228 + 4 H : -0.004142327 -0.021148307 -0.001050468 + 5 H : 0.018050132 0.009631125 -0.007714785 + 6 H : 0.018537269 0.006752165 0.009129668 + 7 H : -0.001107716 -0.000564485 0.002257801 + +Difference to translation invariance: + : -0.0000060240 -0.0000169606 -0.0000194300 + +Difference to rotation invariance: + : -0.0002009711 -0.0000891344 -0.0000610143 + +Norm of the cartesian gradient ... 0.0475836115 +RMS gradient ... 0.0103835953 +MAX gradient ... 0.0218231840 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.504 sec + +One electron gradient .... 0.035 sec ( 1.4%) +RI-J Coulomb gradient .... 0.207 sec ( 8.3%) +COSX gradient .... 1.207 sec ( 48.2%) +XC gradient .... 0.823 sec ( 32.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.510134103 Eh +Current gradient norm .... 0.047583612 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.003239572 0.129402441 0.197804938 0.218791110 0.238771268 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.00323957 and components: + 1. 0.24770540 + 2. -0.28853483 + 3. -0.32549697 + 4. -0.01929770 + 5. -0.02265165 + 6. 0.00561461 + 7. -0.33530460 + 8. -0.02570138 + 9. -0.03388642 + 10. 0.44979127 + 11. -0.04669632 + 12. -0.01906366 + 13. 0.21340128 + 14. 0.06010523 + 15. 0.23943421 + 16. 0.08137337 + 17. 0.35739359 + 18. 0.29509875 + 19. 0.31861205 + +Lambda that maximizes along the TS mode: 0.00011230 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00679056 step = 0.00679056 +In cycle 2: lambdaN = -0.00679956 step = 0.00000900 +In cycle 3: lambdaN = -0.00679956 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00679956 +The final length of the internal step .... 0.2550 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0584970205 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0710621028 RMS(Int)= 0.0565189885 + Iter 1: RMS(Cart)= 0.0024010373 RMS(Int)= 0.0021811749 + Iter 2: RMS(Cart)= 0.0001481087 RMS(Int)= 0.0001636961 + Iter 3: RMS(Cart)= 0.0000103318 RMS(Int)= 0.0000110295 + Iter 4: RMS(Cart)= 0.0000008848 RMS(Int)= 0.0000007846 + Iter 5: RMS(Cart)= 0.0000000487 RMS(Int)= 0.0000000687 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change 0.0002201797 0.0000050000 NO + RMS gradient 0.0110316336 0.0001000000 NO + MAX gradient 0.0243017015 0.0003000000 NO + RMS step 0.0584970205 0.0020000000 NO + MAX step 0.1069867334 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0566 Max(Angles) 4.64 + Max(Dihed) 5.83 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 1.8610 -0.001386 0.0055 1.8665 + 2. B(O 2,C 0) 2.3619 -0.024302 0.0566 2.4186 0.29 + 3. B(H 3,C 0) 1.1833 -0.016486 0.0526 1.2359 0.33 + 4. B(H 4,C 0) 1.0999 -0.002971 0.0012 1.1011 + 5. B(H 5,C 0) 1.1005 -0.003753 0.0031 1.1036 + 6. B(H 6,O 2) 0.9662 -0.001059 0.0006 0.9668 + 7. A(Cl 1,C 0,H 3) 141.47 0.009029 0.78 142.25 0.34 + 8. A(Cl 1,C 0,H 4) 114.40 0.012139 -3.08 111.32 + 9. A(O 2,C 0,H 4) 72.10 -0.014744 4.15 76.25 + 10. A(O 2,C 0,H 3) 25.98 -0.001677 -3.69 22.29 0.45 + 11. A(Cl 1,C 0,H 5) 111.99 0.010065 -2.74 109.25 + 12. A(O 2,C 0,H 5) 75.69 -0.016346 4.64 80.33 + 13. A(H 3,C 0,H 5) 90.72 -0.015823 -1.82 88.89 + 14. A(H 4,C 0,H 5) 101.91 -0.009176 -0.70 101.21 + 15. A(H 3,C 0,H 4) 89.07 -0.016025 -0.24 88.83 + 16. A(C 0,O 2,H 6) 84.19 -0.002308 0.61 84.80 + 17. D(H 6,O 2,C 0,H 4) 80.69 0.000598 -5.83 74.86 0.36 + 18. D(H 6,O 2,C 0,H 5) -27.14 -0.001543 -4.52 -31.66 0.30 + 19. D(H 6,O 2,C 0,H 3) -150.71 -0.002629 -3.78 -154.49 0.32 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 23 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.294206 1.158600 -0.096432 + Cl -5.158436 1.167749 -0.004377 + O -0.952705 1.762678 -0.052684 + H -2.292592 1.878135 -0.015643 + H -2.841847 0.443820 0.608543 + H -2.959773 0.771182 -1.074151 + H -0.827611 0.965196 -0.584687 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.225147 2.189437 -0.182230 + 1 Cl 17.0000 0 35.453 -9.748031 2.206725 -0.008271 + 2 O 8.0000 0 15.999 -1.800352 3.330978 -0.099558 + 3 H 1.0000 0 1.008 -4.332371 3.549160 -0.029561 + 4 H 1.0000 0 1.008 -5.370312 0.838699 1.149980 + 5 H 1.0000 0 1.008 -5.593161 1.457323 -2.029851 + 6 H 1.0000 0 1.008 -1.563958 1.823956 -1.104898 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 1.866523940577 0.00000000 0.00000000 + O 1 2 0 2.418563233630 164.75949983 0.00000000 + H 1 2 3 1.235915541965 143.45115933 355.68141543 + H 1 2 4 1.101149163615 112.45195185 124.27394231 + H 1 2 5 1.103572771513 110.37041474 113.66550905 + H 3 1 2 0.966774615756 84.79537407 198.71893887 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.527219070098 0.00000000 0.00000000 + O 1 2 0 4.570422149132 164.75949983 0.00000000 + H 1 2 3 2.335541898971 143.45115933 355.68141543 + H 1 2 4 2.080870351830 112.45195185 124.27394231 + H 1 2 5 2.085450307011 110.37041474 113.66550905 + H 3 1 2 1.826939257006 84.79537407 198.71893887 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 506 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1554 + la=0 lb=0: 162 shell pairs + la=1 lb=0: 191 shell pairs + la=1 lb=1: 64 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 32 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 90.988599469411 Eh + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.174e-02 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32607 +Total number of batches ... 512 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4658 +Time for grid setup = 0.266 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4112 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 587 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8845 +Total number of batches ... 142 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1264 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20111 +Total number of batches ... 318 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2873 +UseSFitting ... on + +Time for X-Grid setup = 0.285 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5125200375 0.000000000000 0.00838609 0.00056436 0.0188498 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -575.51348461 -0.0009645768 0.003036 0.003036 0.025282 0.001799 + *** Restarting incremental Fock matrix formation *** + 2 -575.51606297 -0.0025783520 0.001873 0.004476 0.006604 0.000525 + 3 -575.51612996 -0.0000669918 0.001613 0.003541 0.005241 0.000371 + 4 -575.51614933 -0.0000193742 0.000985 0.002074 0.003511 0.000225 + 5 -575.51616566 -0.0000163228 0.000219 0.000388 0.001196 0.000053 + 6 -575.51616549 0.0000001699 0.000256 0.000261 0.000608 0.000032 + 7 -575.51616657 -0.0000010831 0.000022 0.000036 0.000126 0.000005 + 8 -575.51616657 -0.0000000055 0.000019 0.000020 0.000060 0.000003 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Old exchange energy = -8.510928656 Eh +New exchange energy = -8.510929920 Eh +Exchange energy change after final integration = -0.000001264 Eh +Total energy after final integration = -575.516167843 Eh +Final COS-X integration done in = 0.892 sec +Total Energy : -575.51616784 Eh -15660.59110 eV + Last Energy change ... -4.8757e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.7764e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 7 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.516167842617 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.2 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.012828391 0.008312996 0.003927844 + 2 Cl : -0.000597689 0.000960585 -0.000272207 + 3 O : -0.011247549 -0.007506484 -0.003271069 + 4 H : -0.007156086 -0.015009264 -0.002049850 + 5 H : 0.015802864 0.007772469 -0.007160684 + 6 H : 0.016092575 0.005610857 0.006964004 + 7 H : -0.000110414 -0.000232297 0.001842101 + +Difference to translation invariance: + : -0.0000446898 -0.0000911397 -0.0000198614 + +Difference to rotation invariance: + : -0.0001428110 -0.0002917834 0.0004316859 + +Norm of the cartesian gradient ... 0.0377958496 +RMS gradient ... 0.0082477306 +MAX gradient ... 0.0160925752 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.388 sec + +One electron gradient .... 0.026 sec ( 1.1%) +RI-J Coulomb gradient .... 0.185 sec ( 7.8%) +COSX gradient .... 1.185 sec ( 49.6%) +XC gradient .... 0.802 sec ( 33.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.516167843 Eh +Current gradient norm .... 0.037795850 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + 0.006662049 0.093535053 0.197721483 0.215463926 0.235232155 +Hessian has 0 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue 0.00666205 and components: + 1. 0.14055955 + 2. -0.33846961 + 3. -0.42662520 + 4. -0.03094243 + 5. -0.03638229 + 6. -0.00128404 + 7. -0.25035268 + 8. 0.06788887 + 9. -0.20613340 + 10. 0.46500094 + 11. 0.03265280 + 12. -0.16430625 + 13. 0.00881134 + 14. -0.02907166 + 15. 0.03614183 + 16. 0.01100947 + 17. 0.40422261 + 18. 0.28894678 + 19. 0.27944257 + +Lambda that maximizes along the TS mode: 0.01984071 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00587227 step = 0.00587227 +In cycle 2: lambdaN = -0.00588695 step = 0.00001469 +In cycle 3: lambdaN = -0.00588695 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00588695 +Calculated stepsize too large ( 0.8718 > 0.3000). Scaled with 0.3441. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0688247202 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0698426614 RMS(Int)= 0.0677280200 + Iter 1: RMS(Cart)= 0.0037456976 RMS(Int)= 0.0037565577 + Iter 2: RMS(Cart)= 0.0003113223 RMS(Int)= 0.0002909714 + Iter 3: RMS(Cart)= 0.0000321560 RMS(Int)= 0.0000290247 + Iter 4: RMS(Cart)= 0.0000030282 RMS(Int)= 0.0000038412 + Iter 5: RMS(Cart)= 0.0000004767 RMS(Int)= 0.0000004502 + Iter 6: RMS(Cart)= 0.0000000671 RMS(Int)= 0.0000000588 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0060337391 0.0000050000 NO + RMS gradient 0.0087732763 0.0001000000 NO + MAX gradient 0.0153203565 0.0003000000 NO + RMS step 0.0688247202 0.0020000000 NO + MAX step 0.1032310738 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0546 Max(Angles) 5.91 + Max(Dihed) 5.91 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 1.8665 0.000582 0.0459 1.9124 + 2. B(O 2,C 0) 2.4186 -0.012936 -0.0546 2.3639 0.34 + 3. B(H 3,C 0) 1.2359 -0.014660 -0.0546 1.1813 0.43 + 4. B(H 4,C 0) 1.1011 -0.003136 -0.0071 1.0941 + 5. B(H 5,C 0) 1.1036 -0.003272 -0.0079 1.0957 + 6. B(H 6,O 2) 0.9668 -0.000848 0.0002 0.9670 + 7. A(Cl 1,C 0,H 3) 143.45 0.006780 -5.91 137.54 0.25 + 8. A(Cl 1,C 0,H 4) 112.45 0.010099 0.37 112.82 + 9. A(O 2,C 0,H 4) 75.69 -0.015059 -3.46 72.23 + 10. A(O 2,C 0,H 3) 21.38 0.003486 5.91 27.29 0.47 + 11. A(Cl 1,C 0,H 5) 110.37 0.008009 -0.45 109.92 + 12. A(O 2,C 0,H 5) 79.07 -0.015320 -2.27 76.79 + 13. A(H 3,C 0,H 5) 90.96 -0.012913 0.93 91.88 + 14. A(H 4,C 0,H 5) 102.41 -0.007445 -0.49 101.91 + 15. A(H 3,C 0,H 4) 90.18 -0.012121 2.25 92.43 + 16. A(C 0,O 2,H 6) 84.80 -0.000365 0.96 85.76 + 17. D(H 6,O 2,C 0,H 4) 74.45 -0.000585 5.91 80.36 0.40 + 18. D(H 6,O 2,C 0,H 5) -31.52 -0.001672 5.91 -25.61 0.29 + 19. D(H 6,O 2,C 0,H 3) -154.21 -0.000695 5.91 -148.30 0.28 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 24 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.264634 1.161655 -0.088469 + Cl -5.176042 1.159629 -0.026584 + O -0.962185 1.694581 -0.034524 + H -2.374677 1.933194 0.001785 + H -2.797652 0.469106 0.618136 + H -2.903069 0.780068 -1.049780 + H -0.848912 0.949127 -0.639993 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.169264 2.195210 -0.167182 + 1 Cl 17.0000 0 35.453 -9.781302 2.191380 -0.050237 + 2 O 8.0000 0 15.999 -1.818266 3.202294 -0.065241 + 3 H 1.0000 0 1.008 -4.487489 3.653207 0.003372 + 4 H 1.0000 0 1.008 -5.286796 0.886482 1.168107 + 5 H 1.0000 0 1.008 -5.486005 1.474116 -1.983797 + 6 H 1.0000 0 1.008 -1.604211 1.793590 -1.209412 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 1.912410696182 0.00000000 0.00000000 + O 1 2 0 2.363935702772 166.65044292 0.00000000 + H 1 2 3 1.181288011636 138.69472346 355.17031291 + H 1 2 4 1.094068813788 113.89340451 125.07367898 + H 1 2 5 1.095653491133 110.96817810 114.22327625 + H 3 1 5 0.967018863982 85.75704715 80.66760718 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.613932471367 0.00000000 0.00000000 + O 1 2 0 4.467191076437 166.65044292 0.00000000 + H 1 2 3 2.232310827276 138.69472346 355.17031291 + H 1 2 4 2.067490429724 113.89340451 125.07367898 + H 1 2 5 2.070485035916 110.96817810 114.22327625 + H 3 1 5 1.827400819261 85.75704715 80.66760718 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 506 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1553 + la=0 lb=0: 162 shell pairs + la=1 lb=0: 191 shell pairs + la=1 lb=1: 64 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 32 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 90.570335761342 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.161e-02 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32615 +Total number of batches ... 514 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4659 +Time for grid setup = 0.266 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4109 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 587 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8833 +Total number of batches ... 142 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1262 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20103 +Total number of batches ... 319 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2872 +UseSFitting ... on + +Time for X-Grid setup = 0.246 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5070403609 0.000000000000 0.01091509 0.00068169 0.0215404 0.7000 + 1 -575.5085311516 -0.001490790734 0.01040880 0.00065252 0.0164200 0.7000 + ***Turning on DIIS*** + 2 -575.5096967052 -0.001165553647 0.02772303 0.00175328 0.0119437 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 3 -575.51263740 -0.0029406995 0.001730 0.001730 0.003779 0.000281 + *** Restarting incremental Fock matrix formation *** + 4 -575.51268484 -0.0000474311 0.001215 0.006090 0.005858 0.000411 + 5 -575.51264991 0.0000349275 0.002418 0.002727 0.004004 0.000235 + 6 -575.51270984 -0.0000599339 0.000087 0.000130 0.000161 0.000013 + 7 -575.51270992 -0.0000000823 0.000044 0.000034 0.000069 0.000005 + 8 -575.51270995 -0.0000000277 0.000013 0.000021 0.000050 0.000003 + 9 -575.51270995 -0.0000000023 0.000011 0.000010 0.000028 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + +Old exchange energy = -8.509789643 Eh +New exchange energy = -8.509796693 Eh +Exchange energy change after final integration = -0.000007049 Eh +Total energy after final integration = -575.512717006 Eh +Final COS-X integration done in = 0.938 sec +Total Energy : -575.51271701 Eh -15660.49719 eV + Last Energy change ... -1.8753e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.5527e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 8 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.512717005576 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.1 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.007004062 0.004748929 0.002806778 + 2 Cl : -0.007159135 0.001597129 -0.000076491 + 3 O : -0.019991573 -0.007229291 -0.004440624 + 4 H : 0.001073081 -0.014074964 -0.001400285 + 5 H : 0.016346873 0.009360513 -0.010966923 + 6 H : 0.017248771 0.006474454 0.011559345 + 7 H : -0.000508803 -0.000851576 0.002502948 + +Difference to translation invariance: + : 0.0000051517 0.0000251945 -0.0000152505 + +Difference to rotation invariance: + : -0.0002047577 -0.0000097405 -0.0000961012 + +Norm of the cartesian gradient ... 0.0419711517 +RMS gradient ... 0.0091588562 +MAX gradient ... 0.0199915732 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.370 sec + +One electron gradient .... 0.025 sec ( 1.0%) +RI-J Coulomb gradient .... 0.187 sec ( 7.9%) +COSX gradient .... 1.108 sec ( 46.8%) +XC gradient .... 0.840 sec ( 35.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.3 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.512717006 Eh +Current gradient norm .... 0.041971152 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.004055678 0.091309472 0.197723206 0.214401764 0.235082931 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.00405568 and components: + 1. 0.21633394 + 2. -0.29725418 + 3. -0.40989290 + 4. -0.01761049 + 5. -0.01859519 + 6. 0.00195123 + 7. -0.27751188 + 8. 0.05576022 + 9. -0.14845822 + 10. 0.43576334 + 11. 0.01637789 + 12. -0.10807952 + 13. 0.08574548 + 14. -0.01184277 + 15. 0.11957005 + 16. 0.06711129 + 17. 0.37730540 + 18. 0.30800324 + 19. 0.35867513 + +Lambda that maximizes along the TS mode: 0.00782977 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00756076 step = 0.00756076 +In cycle 2: lambdaN = -0.00759055 step = 0.00002979 +In cycle 3: lambdaN = -0.00759055 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00759055 +Calculated stepsize too large ( 0.8005 > 0.3000). Scaled with 0.3748. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0688247202 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0560327561 RMS(Int)= 0.0682118306 + Iter 1: RMS(Cart)= 0.0037903506 RMS(Int)= 0.0037535682 + Iter 2: RMS(Cart)= 0.0002931608 RMS(Int)= 0.0002909681 + Iter 3: RMS(Cart)= 0.0000308015 RMS(Int)= 0.0000292447 + Iter 4: RMS(Cart)= 0.0000025575 RMS(Int)= 0.0000030593 + Iter 5: RMS(Cart)= 0.0000002907 RMS(Int)= 0.0000002511 + Iter 6: RMS(Cart)= 0.0000000257 RMS(Int)= 0.0000000282 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change 0.0034508370 0.0000050000 NO + RMS gradient 0.0101187913 0.0001000000 NO + MAX gradient 0.0218349578 0.0003000000 NO + RMS step 0.0688247202 0.0020000000 NO + MAX step 0.1124254045 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0595 Max(Angles) 6.44 + Max(Dihed) 6.44 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 1.9124 0.007152 0.0478 1.9602 + 2. B(O 2,C 0) 2.3639 -0.021835 -0.0386 2.3253 0.30 + 3. B(H 3,C 0) 1.1813 -0.008494 -0.0595 1.1218 0.41 + 4. B(H 4,C 0) 1.0941 -0.006028 -0.0013 1.0927 + 5. B(H 5,C 0) 1.0957 -0.006705 -0.0007 1.0949 + 6. B(H 6,O 2) 0.9670 -0.000972 0.0010 0.9680 + 7. A(Cl 1,C 0,H 3) 138.69 0.006820 -6.37 132.32 0.28 + 8. A(Cl 1,C 0,H 4) 113.89 0.012785 -0.72 113.17 + 9. A(O 2,C 0,H 4) 73.28 -0.013788 -0.67 72.61 + 10. A(O 2,C 0,H 3) 28.02 -0.000994 6.44 34.46 0.44 + 11. A(Cl 1,C 0,H 5) 110.97 0.009863 -1.30 109.67 + 12. A(O 2,C 0,H 5) 77.12 -0.015699 0.28 77.41 + 13. A(H 3,C 0,H 5) 92.63 -0.014638 2.24 94.87 + 14. A(H 4,C 0,H 5) 101.85 -0.010653 0.14 101.99 + 15. A(H 3,C 0,H 4) 92.44 -0.013484 3.66 96.10 + 16. A(C 0,O 2,H 6) 85.76 -0.001287 2.09 87.85 + 17. D(H 6,O 2,C 0,H 4) 80.67 -0.001933 5.98 86.65 0.38 + 18. D(H 6,O 2,C 0,H 5) -26.11 -0.000819 4.98 -21.13 0.31 + 19. D(H 6,O 2,C 0,H 3) -148.10 -0.001631 6.44 -141.66 0.36 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 25 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.232811 1.161419 -0.081716 + Cl -5.192435 1.170064 -0.036482 + O -0.958627 1.641746 -0.014475 + H -2.460506 1.970457 0.004456 + H -2.776373 0.474437 0.635059 + H -2.875413 0.774004 -1.041414 + H -0.831005 0.955233 -0.684857 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.109128 2.194763 -0.154422 + 1 Cl 17.0000 0 35.453 -9.812280 2.211101 -0.068940 + 2 O 8.0000 0 15.999 -1.811543 3.102450 -0.027354 + 3 H 1.0000 0 1.008 -4.649682 3.723624 0.008421 + 4 H 1.0000 0 1.008 -5.246584 0.896557 1.200087 + 5 H 1.0000 0 1.008 -5.433743 1.462655 -1.967988 + 6 H 1.0000 0 1.008 -1.570372 1.805128 -1.294193 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 1.960164614916 0.00000000 0.00000000 + O 1 2 0 2.325327331487 167.46339147 0.00000000 + H 1 2 3 1.121795052106 133.10294091 353.57391830 + H 1 2 4 1.092724095944 113.90535546 126.00016973 + H 1 2 5 1.094917345225 110.37195285 114.63289649 + H 3 1 5 0.967987484465 87.84624447 86.52344495 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.704174299594 0.00000000 0.00000000 + O 1 2 0 4.394231828231 167.46339147 0.00000000 + H 1 2 3 2.119885426869 133.10294091 353.57391830 + H 1 2 4 2.064949281271 113.90535546 126.00016973 + H 1 2 5 2.069093921756 110.37195285 114.63289649 + H 3 1 5 1.829231246703 87.84624447 86.52344495 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 505 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1546 + la=0 lb=0: 162 shell pairs + la=1 lb=0: 190 shell pairs + la=1 lb=1: 64 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 32 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 89.938455382054 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.149e-02 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.003 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32613 +Total number of batches ... 514 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4659 +Time for grid setup = 0.272 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4105 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 586 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8830 +Total number of batches ... 142 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1261 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20098 +Total number of batches ... 318 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2871 +UseSFitting ... on + +Time for X-Grid setup = 0.278 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5075204117 0.000000000000 0.01104583 0.00068145 0.0217805 0.7000 + 1 -575.5089659701 -0.001445558461 0.01056765 0.00064174 0.0167381 0.7000 + ***Turning on DIIS*** + 2 -575.5100753046 -0.001109334454 0.02836513 0.00169438 0.0120998 0.0000 + 3 -575.5128420396 -0.002766735043 0.00405557 0.00028864 0.0034374 0.0000 + 4 -575.5128807396 -0.000038699938 0.00246190 0.00015476 0.0039350 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 5 -575.51290645 -0.0000257090 0.000267 0.000267 0.001923 0.000119 + *** Restarting incremental Fock matrix formation *** + 6 -575.51291093 -0.0000044845 0.000126 0.000576 0.000630 0.000049 + 7 -575.51291049 0.0000004435 0.000267 0.000480 0.000455 0.000028 + 8 -575.51291123 -0.0000007439 0.000053 0.000053 0.000183 0.000012 + 9 -575.51291123 0.0000000022 0.000045 0.000031 0.000115 0.000006 + 10 -575.51291127 -0.0000000426 0.000008 0.000020 0.000038 0.000002 + 11 -575.51291127 -0.0000000001 0.000010 0.000011 0.000025 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + +Old exchange energy = -8.509100679 Eh +New exchange energy = -8.509099325 Eh +Exchange energy change after final integration = 0.000001354 Eh +Total energy after final integration = -575.512909921 Eh +Final COS-X integration done in = 0.867 sec +Total Energy : -575.51290992 Eh -15660.50244 eV + Last Energy change ... -8.7914e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.4176e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 8 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.512909920566 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.3 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000898692 0.013916344 0.004942910 + 2 Cl : -0.010066088 0.001215806 -0.000127260 + 3 O : -0.022922496 -0.003871166 -0.004100950 + 4 H : 0.002520731 -0.023058414 -0.003332755 + 5 H : 0.015893437 0.007180561 -0.010684623 + 6 H : 0.017240173 0.005734920 0.010461301 + 7 H : -0.001733384 -0.001075114 0.002876886 + +Difference to translation invariance: + : 0.0000336813 0.0000429375 0.0000355096 + +Difference to rotation invariance: + : -0.0000520941 0.0001962655 -0.0002442548 + +Norm of the cartesian gradient ... 0.0479419764 +RMS gradient ... 0.0104617969 +MAX gradient ... 0.0230584141 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.739 sec + +One electron gradient .... 0.034 sec ( 1.3%) +RI-J Coulomb gradient .... 0.247 sec ( 9.0%) +COSX gradient .... 1.336 sec ( 48.8%) +XC gradient .... 0.927 sec ( 33.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.512909921 Eh +Current gradient norm .... 0.047941976 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.009704466 0.086202675 0.198316968 0.214179945 0.235314689 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.00970447 and components: + 1. 0.24909067 + 2. -0.23965351 + 3. -0.30874911 + 4. -0.01993997 + 5. -0.01762782 + 6. 0.00957848 + 7. -0.34305337 + 8. -0.00373486 + 9. -0.07429993 + 10. 0.46522283 + 11. -0.03648030 + 12. -0.02049542 + 13. 0.17661217 + 14. 0.04735903 + 15. 0.22841153 + 16. 0.14615407 + 17. 0.34659283 + 18. 0.28358602 + 19. 0.36807001 + +Lambda that maximizes along the TS mode: 0.00071339 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00923521 step = 0.00923521 +In cycle 2: lambdaN = -0.00929284 step = 0.00005763 +In cycle 3: lambdaN = -0.00929284 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00929284 +Calculated stepsize too large ( 0.3654 > 0.3000). Scaled with 0.8210. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0688247202 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0785404331 RMS(Int)= 0.0677354802 + Iter 1: RMS(Cart)= 0.0032240738 RMS(Int)= 0.0029949697 + Iter 2: RMS(Cart)= 0.0002564073 RMS(Int)= 0.0002750151 + Iter 3: RMS(Cart)= 0.0000200098 RMS(Int)= 0.0000226018 + Iter 4: RMS(Cart)= 0.0000018490 RMS(Int)= 0.0000022423 + Iter 5: RMS(Cart)= 0.0000001780 RMS(Int)= 0.0000002004 + Iter 6: RMS(Cart)= 0.0000000160 RMS(Int)= 0.0000000206 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001929150 0.0000050000 NO + RMS gradient 0.0112082053 0.0001000000 NO + MAX gradient 0.0251824199 0.0003000000 NO + RMS step 0.0688247202 0.0020000000 NO + MAX step 0.1200763962 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0635 Max(Angles) 5.34 + Max(Dihed) 6.83 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 1.9602 0.010070 -0.0082 1.9520 + 2. B(O 2,C 0) 2.3253 -0.025182 0.0573 2.3826 + 3. B(H 3,C 0) 1.1218 -0.015159 0.0635 1.1853 0.31 + 4. B(H 4,C 0) 1.0927 -0.004885 0.0043 1.0971 + 5. B(H 5,C 0) 1.0949 -0.005566 0.0058 1.1007 + 6. B(H 6,O 2) 0.9680 -0.001453 0.0008 0.9688 + 7. A(Cl 1,C 0,H 3) 133.10 0.008930 1.22 134.32 0.34 + 8. A(Cl 1,C 0,H 4) 113.91 0.013537 -4.11 109.79 + 9. A(O 2,C 0,H 4) 72.69 -0.009466 5.34 78.02 + 10. A(O 2,C 0,H 3) 34.46 -0.010171 -4.04 30.42 0.47 + 11. A(Cl 1,C 0,H 5) 110.37 0.010399 -3.32 107.05 + 12. A(O 2,C 0,H 5) 77.24 -0.012975 5.30 82.55 + 13. A(H 3,C 0,H 5) 95.61 -0.016240 -0.65 94.96 + 14. A(H 4,C 0,H 5) 102.48 -0.011487 0.39 102.87 + 15. A(H 3,C 0,H 4) 96.63 -0.014386 0.43 97.06 + 16. A(C 0,O 2,H 6) 87.85 -0.003467 0.55 88.40 + 17. D(H 6,O 2,C 0,H 4) 86.52 -0.004068 -6.83 79.70 0.35 + 18. D(H 6,O 2,C 0,H 5) -21.10 0.000208 -5.48 -26.58 0.28 + 19. D(H 6,O 2,C 0,H 3) -141.57 -0.000869 -5.31 -146.88 0.37 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 26 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.247083 1.149118 -0.089086 + Cl -5.196947 1.185354 -0.005879 + O -0.933401 1.715065 -0.031563 + H -2.385638 1.959967 -0.015198 + H -2.841709 0.420665 0.624063 + H -2.957606 0.744400 -1.070873 + H -0.764786 0.972790 -0.630893 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.136098 2.171519 -0.168349 + 1 Cl 17.0000 0 35.453 -9.820807 2.239994 -0.011109 + 2 O 8.0000 0 15.999 -1.763872 3.241004 -0.059646 + 3 H 1.0000 0 1.008 -4.508202 3.703800 -0.028719 + 4 H 1.0000 0 1.008 -5.370052 0.794942 1.179308 + 5 H 1.0000 0 1.008 -5.589065 1.406712 -2.023658 + 6 H 1.0000 0 1.008 -1.445235 1.838307 -1.192216 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 1.951974899883 0.00000000 0.00000000 + O 1 2 0 2.382589046441 164.70712936 0.00000000 + H 1 2 3 1.185336744520 135.28457143 353.23288219 + H 1 2 4 1.097066195243 110.71527244 127.05066487 + H 1 2 5 1.100681573287 107.91241561 112.96775142 + H 3 1 2 0.968813756712 88.40025269 203.72040541 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.688697981067 0.00000000 0.00000000 + O 1 2 0 4.502440787454 164.70712936 0.00000000 + H 1 2 3 2.239961823617 135.28457143 353.23288219 + H 1 2 4 2.073154659791 110.71527244 127.05066487 + H 1 2 5 2.079986734166 107.91241561 112.96775142 + H 3 1 2 1.830792674961 88.40025269 203.72040541 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 505 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1543 + la=0 lb=0: 162 shell pairs + la=1 lb=0: 190 shell pairs + la=1 lb=1: 64 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 32 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 89.309290622083 Eh + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.241e-02 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.002 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32634 +Total number of batches ... 514 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4662 +Time for grid setup = 0.280 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4110 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 587 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8851 +Total number of batches ... 141 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1264 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20117 +Total number of batches ... 318 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2874 +UseSFitting ... on + +Time for X-Grid setup = 0.260 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5137650687 0.000000000000 0.00964314 0.00063177 0.0214279 0.7000 + 1 -575.5150144622 -0.001249393528 0.00874452 0.00060668 0.0165498 0.7000 + ***Turning on DIIS*** + 2 -575.5159892131 -0.000974750901 0.02225219 0.00163287 0.0121877 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 3 -575.51842978 -0.0024405699 0.001336 0.001336 0.002968 0.000231 + *** Restarting incremental Fock matrix formation *** + 4 -575.51847215 -0.0000423629 0.000751 0.003849 0.003244 0.000277 + 5 -575.51846582 0.0000063288 0.001292 0.001738 0.002421 0.000149 + 6 -575.51848611 -0.0000202879 0.000154 0.000281 0.000848 0.000043 + 7 -575.51848620 -0.0000000916 0.000112 0.000130 0.000337 0.000017 + 8 -575.51848649 -0.0000002978 0.000027 0.000064 0.000126 0.000009 + 9 -575.51848651 -0.0000000137 0.000018 0.000022 0.000056 0.000003 + 10 -575.51848652 -0.0000000068 0.000003 0.000005 0.000012 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Old exchange energy = -8.506311987 Eh +New exchange energy = -8.506332891 Eh +Exchange energy change after final integration = -0.000020904 Eh +Total energy after final integration = -575.518507420 Eh +Final COS-X integration done in = 0.865 sec +Total Energy : -575.51850742 Eh -15660.65476 eV + Last Energy change ... -4.6737e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 8 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.518507420000 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.0 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.007300559 0.002143303 0.004774649 + 2 Cl : -0.009119136 0.001131887 0.000054111 + 3 O : -0.016167876 -0.006343591 -0.004014814 + 4 H : 0.005355780 -0.002511096 -0.001487819 + 5 H : 0.012849057 0.003485743 -0.007470623 + 6 H : 0.013474970 0.003455346 0.005609328 + 7 H : 0.000915630 -0.001303430 0.002492950 + +Difference to translation invariance: + : 0.0000078650 0.0000581619 -0.0000422199 + +Difference to rotation invariance: + : -0.0002477446 -0.0001902105 0.0000858933 + +Norm of the cartesian gradient ... 0.0314147320 +RMS gradient ... 0.0068552565 +MAX gradient ... 0.0161678760 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.169 sec + +One electron gradient .... 0.020 sec ( 0.9%) +RI-J Coulomb gradient .... 0.189 sec ( 8.7%) +COSX gradient .... 1.042 sec ( 48.1%) +XC gradient .... 0.735 sec ( 33.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.518507420 Eh +Current gradient norm .... 0.031414732 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.008937148 0.066941722 0.198313235 0.213621890 0.233097165 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.00893715 and components: + 1. 0.23772878 + 2. -0.31278249 + 3. -0.26584065 + 4. -0.02516623 + 5. -0.02691224 + 6. 0.00816783 + 7. -0.32238658 + 8. 0.03866227 + 9. -0.16629131 + 10. 0.52282835 + 11. -0.00754796 + 12. -0.10008416 + 13. 0.04868268 + 14. -0.03137652 + 15. 0.12474027 + 16. 0.13044170 + 17. 0.34546669 + 18. 0.28873409 + 19. 0.34410511 + +Lambda that maximizes along the TS mode: 0.00430922 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00556623 step = 0.00556623 +In cycle 2: lambdaN = -0.00559028 step = 0.00002405 +In cycle 3: lambdaN = -0.00559028 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00559028 +Calculated stepsize too large ( 0.6112 > 0.3000). Scaled with 0.4909. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0688247202 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0617353550 RMS(Int)= 0.0675662717 + Iter 1: RMS(Cart)= 0.0039751076 RMS(Int)= 0.0041248355 + Iter 2: RMS(Cart)= 0.0004183436 RMS(Int)= 0.0003506186 + Iter 3: RMS(Cart)= 0.0000431723 RMS(Int)= 0.0000466967 + Iter 4: RMS(Cart)= 0.0000044090 RMS(Int)= 0.0000044209 + Iter 5: RMS(Cart)= 0.0000006346 RMS(Int)= 0.0000005877 + Iter 6: RMS(Cart)= 0.0000000606 RMS(Int)= 0.0000000561 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0055974994 0.0000050000 NO + RMS gradient 0.0075338058 0.0001000000 NO + MAX gradient 0.0166756349 0.0003000000 NO + RMS step 0.0688247202 0.0020000000 NO + MAX step 0.1472618674 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0499 Max(Angles) 8.44 + Max(Dihed) 5.73 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 1.9520 0.009134 0.0499 2.0019 + 2. B(O 2,C 0) 2.3826 -0.016676 -0.0318 2.3508 0.31 + 3. B(H 3,C 0) 1.1853 0.002080 -0.0400 1.1453 0.27 + 4. B(H 4,C 0) 1.0971 -0.002418 -0.0035 1.0935 + 5. B(H 5,C 0) 1.1007 -0.002736 -0.0026 1.0980 + 6. B(H 6,O 2) 0.9688 -0.000366 0.0019 0.9708 + 7. A(Cl 1,C 0,H 3) 135.28 0.005102 -7.07 128.21 0.32 + 8. A(Cl 1,C 0,H 4) 110.72 0.008958 -1.55 109.16 + 9. A(O 2,C 0,H 4) 77.48 -0.011476 0.11 77.58 + 10. A(O 2,C 0,H 3) 29.57 0.002927 8.44 38.01 0.52 + 11. A(Cl 1,C 0,H 5) 107.91 0.006325 -2.06 105.85 + 12. A(O 2,C 0,H 5) 81.57 -0.012739 1.42 83.00 + 13. A(H 3,C 0,H 5) 96.66 -0.010194 2.21 98.87 + 14. A(H 4,C 0,H 5) 103.80 -0.008559 0.40 104.20 + 15. A(H 3,C 0,H 4) 98.35 -0.007470 4.18 102.53 + 16. A(C 0,O 2,H 6) 88.40 0.001135 3.22 91.62 + 17. D(H 6,O 2,C 0,H 4) 79.55 -0.003861 4.83 84.39 0.35 + 18. D(H 6,O 2,C 0,H 5) -26.70 -0.000906 4.04 -22.66 0.29 + 19. D(H 6,O 2,C 0,H 3) -146.61 -0.000497 5.73 -140.87 0.34 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 27 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.216269 1.150397 -0.083916 + Cl -5.216453 1.183196 -0.008697 + O -0.921588 1.655892 -0.011898 + H -2.477366 2.022871 -0.016258 + H -2.827808 0.423887 0.635167 + H -2.946460 0.743687 -1.067523 + H -0.721227 0.967430 -0.666305 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.077868 2.173935 -0.158577 + 1 Cl 17.0000 0 35.453 -9.857668 2.235916 -0.016435 + 2 O 8.0000 0 15.999 -1.741549 3.129183 -0.022485 + 3 H 1.0000 0 1.008 -4.681542 3.822672 -0.030723 + 4 H 1.0000 0 1.008 -5.343782 0.801030 1.200292 + 5 H 1.0000 0 1.008 -5.568003 1.405364 -2.017326 + 6 H 1.0000 0 1.008 -1.362921 1.828178 -1.259134 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.001866518244 0.00000000 0.00000000 + O 1 2 0 2.350802645893 166.07986279 0.00000000 + H 1 2 3 1.145324058878 129.04312177 349.91076357 + H 1 2 4 1.093525839079 109.94489167 128.34519677 + H 1 2 5 1.098040989116 106.57312352 113.06523203 + H 3 1 5 0.970759089830 91.62269791 84.41198129 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.782979476147 0.00000000 0.00000000 + O 1 2 0 4.442373195636 166.07986279 0.00000000 + H 1 2 3 2.164348805870 129.04312177 349.91076357 + H 1 2 4 2.066464356226 109.94489167 128.34519677 + H 1 2 5 2.074996753250 106.57312352 113.06523203 + H 3 1 5 1.834468821793 91.62269791 84.41198129 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 505 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1540 + la=0 lb=0: 162 shell pairs + la=1 lb=0: 190 shell pairs + la=1 lb=1: 64 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 32 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 88.484346212518 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.267e-02 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32641 +Total number of batches ... 513 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4663 +Time for grid setup = 0.272 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4117 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 588 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8852 +Total number of batches ... 141 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1265 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20124 +Total number of batches ... 320 +Average number of points per batch ... 62 +Average number of grid points per atom ... 2875 +UseSFitting ... on + +Time for X-Grid setup = 0.261 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5144477117 0.000000000000 0.01120620 0.00065505 0.0203114 0.7000 + 1 -575.5158587853 -0.001411073621 0.01075122 0.00063631 0.0158109 0.7000 + ***Turning on DIIS*** + 2 -575.5169593678 -0.001100582412 0.02882567 0.00172797 0.0118366 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 3 -575.51972972 -0.0027703537 0.001826 0.001826 0.005577 0.000339 + *** Restarting incremental Fock matrix formation *** + 4 -575.51977489 -0.0000451648 0.001612 0.008924 0.008597 0.000482 + 5 -575.51968203 0.0000928531 0.003616 0.005728 0.005896 0.000345 + 6 -575.51980751 -0.0001254727 0.000094 0.000307 0.000285 0.000021 + 7 -575.51980766 -0.0000001507 0.000040 0.000065 0.000137 0.000008 + 8 -575.51980768 -0.0000000275 0.000021 0.000037 0.000063 0.000003 + 9 -575.51980769 -0.0000000011 0.000014 0.000015 0.000017 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + +Old exchange energy = -8.504552586 Eh +New exchange energy = -8.504556358 Eh +Exchange energy change after final integration = -0.000003772 Eh +Total energy after final integration = -575.519811459 Eh +Final COS-X integration done in = 0.944 sec +Total Energy : -575.51981146 Eh -15660.69024 eV + Last Energy change ... -2.3573e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.6645e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 8 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.519811459455 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.3 sec) +COSX-gradient ... done ( 1.3 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.007884043 0.001049418 0.006707716 + 2 Cl : -0.009947344 0.000715664 -0.000033674 + 3 O : -0.016286211 -0.002482522 -0.003138805 + 4 H : 0.011258837 -0.000211104 -0.002864327 + 5 H : 0.010823900 0.000721998 -0.008026211 + 6 H : 0.011822422 0.002207264 0.004974557 + 7 H : 0.000215708 -0.001940355 0.002396647 + +Difference to translation invariance: + : 0.0000032678 0.0000603637 0.0000159030 + +Difference to rotation invariance: + : -0.0000622415 -0.0000601704 0.0000001021 + +Norm of the cartesian gradient ... 0.0313850809 +RMS gradient ... 0.0068487861 +MAX gradient ... 0.0162862111 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.914 sec + +One electron gradient .... 0.034 sec ( 1.2%) +RI-J Coulomb gradient .... 0.254 sec ( 8.7%) +COSX gradient .... 1.344 sec ( 46.1%) +XC gradient .... 1.050 sec ( 36.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.519811459 Eh +Current gradient norm .... 0.031385081 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.021520786 0.061524788 0.198196618 0.213630091 0.233050600 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.02152079 and components: + 1. 0.23433129 + 2. -0.24141057 + 3. -0.30570687 + 4. -0.02229150 + 5. -0.01861382 + 6. 0.00896116 + 7. -0.33417561 + 8. 0.00418231 + 9. -0.12842865 + 10. 0.51673786 + 11. -0.02767081 + 12. -0.05383267 + 13. 0.16412089 + 14. 0.05628555 + 15. 0.21293871 + 16. 0.16584905 + 17. 0.34346707 + 18. 0.25139599 + 19. 0.33081854 + +Lambda that maximizes along the TS mode: 0.00071995 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00491522 step = 0.00491522 +In cycle 2: lambdaN = -0.00493319 step = 0.00001797 +In cycle 3: lambdaN = -0.00493319 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00493319 +The final length of the internal step .... 0.2862 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0656692697 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0928713546 RMS(Int)= 0.0652662610 + Iter 1: RMS(Cart)= 0.0033348647 RMS(Int)= 0.0033837780 + Iter 2: RMS(Cart)= 0.0002515135 RMS(Int)= 0.0002630057 + Iter 3: RMS(Cart)= 0.0000209890 RMS(Int)= 0.0000230861 + Iter 4: RMS(Cart)= 0.0000019299 RMS(Int)= 0.0000021186 + Iter 5: RMS(Cart)= 0.0000001677 RMS(Int)= 0.0000001785 + Iter 6: RMS(Cart)= 0.0000000148 RMS(Int)= 0.0000000180 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0013040395 0.0000050000 NO + RMS gradient 0.0072923031 0.0001000000 NO + MAX gradient 0.0166718634 0.0003000000 NO + RMS step 0.0656692697 0.0020000000 NO + MAX step 0.1155447911 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0608 Max(Angles) 6.62 + Max(Dihed) 5.51 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.0019 0.009950 -0.0037 1.9981 + 2. B(O 2,C 0) 2.3508 -0.016672 0.0608 2.4116 + 3. B(H 3,C 0) 1.1453 0.006931 0.0265 1.1718 0.31 + 4. B(H 4,C 0) 1.0935 -0.001910 0.0028 1.0963 + 5. B(H 5,C 0) 1.0980 -0.002368 0.0052 1.1032 + 6. B(H 6,O 2) 0.9708 -0.000170 0.0001 0.9709 + 7. A(Cl 1,C 0,H 3) 129.04 0.006244 0.52 129.57 0.33 + 8. A(Cl 1,C 0,H 4) 109.94 0.008748 -4.44 105.51 + 9. A(O 2,C 0,H 4) 77.05 -0.007138 6.62 83.67 + 10. A(O 2,C 0,H 3) 37.31 -0.003955 -4.97 32.34 0.52 + 11. A(Cl 1,C 0,H 5) 106.57 0.005861 -3.40 103.17 + 12. A(O 2,C 0,H 5) 82.37 -0.009230 6.33 88.70 + 13. A(H 3,C 0,H 5) 100.17 -0.010152 1.13 101.30 + 14. A(H 4,C 0,H 5) 104.81 -0.009693 1.78 106.59 + 15. A(H 3,C 0,H 4) 103.77 -0.006094 1.21 104.99 + 16. A(C 0,O 2,H 6) 91.62 -0.000255 0.39 92.01 + 17. D(H 6,O 2,C 0,H 4) 84.41 -0.006280 -5.51 78.90 0.34 + 18. D(H 6,O 2,C 0,H 5) -22.77 -0.000237 -4.75 -27.53 0.25 + 19. D(H 6,O 2,C 0,H 3) -140.79 0.000866 -4.21 -145.00 0.33 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 28 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.219467 1.125516 -0.096863 + Cl -5.211195 1.226050 0.027147 + O -0.889117 1.741907 -0.024803 + H -2.414982 1.975605 -0.040037 + H -2.908148 0.366000 0.629898 + H -3.041777 0.700282 -1.099185 + H -0.642484 1.012000 -0.615587 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.083910 2.126917 -0.183045 + 1 Cl 17.0000 0 35.453 -9.847732 2.316899 0.051300 + 2 O 8.0000 0 15.999 -1.680188 3.291727 -0.046870 + 3 H 1.0000 0 1.008 -4.563655 3.733353 -0.075660 + 4 H 1.0000 0 1.008 -5.495603 0.691640 1.190335 + 5 H 1.0000 0 1.008 -5.748125 1.323341 -2.077159 + 6 H 1.0000 0 1.008 -1.214118 1.912403 -1.163290 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 1.998116523732 0.00000000 0.00000000 + O 1 2 0 2.411567472186 161.53501280 0.00000000 + H 1 2 3 1.171783489281 130.15375856 350.35826689 + H 1 2 4 1.096341846145 106.06742770 128.17603210 + H 1 2 5 1.103198294120 103.67033488 112.34096077 + H 3 1 2 0.970885292130 92.01346707 201.01107614 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.775893013516 0.00000000 0.00000000 + O 1 2 0 4.557202075904 161.53501280 0.00000000 + H 1 2 3 2.214349882993 130.15375856 350.35826689 + H 1 2 4 2.071785838372 106.06742770 128.17603210 + H 1 2 5 2.084742647296 103.67033488 112.34096077 + H 3 1 2 1.834707309579 92.01346707 201.01107614 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 505 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1535 + la=0 lb=0: 162 shell pairs + la=1 lb=0: 190 shell pairs + la=1 lb=1: 64 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 32 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.922527174630 Eh + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.309e-02 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32650 +Total number of batches ... 514 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4664 +Time for grid setup = 0.306 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4120 +Total number of batches ... 69 +Average number of points per batch ... 59 +Average number of grid points per atom ... 589 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8870 +Total number of batches ... 141 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1267 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20136 +Total number of batches ... 318 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2877 +UseSFitting ... on + +Time for X-Grid setup = 0.324 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5189537064 0.000000000000 0.00858263 0.00057273 0.0202201 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -575.52007009 -0.0011163839 0.002747 0.002747 0.025796 0.001915 + *** Restarting incremental Fock matrix formation *** + 2 -575.52313996 -0.0030698672 0.001795 0.006237 0.011336 0.000702 + 3 -575.52328842 -0.0001484606 0.000714 0.002259 0.005099 0.000291 + 4 -575.52327507 0.0000133506 0.001672 0.001880 0.002725 0.000152 + 5 -575.52329697 -0.0000219047 0.000216 0.000807 0.001206 0.000056 + 6 -575.52329707 -0.0000001011 0.000231 0.000379 0.000639 0.000028 + 7 -575.52329766 -0.0000005901 0.000025 0.000058 0.000095 0.000005 + 8 -575.52329766 0.0000000044 0.000029 0.000031 0.000059 0.000003 + 9 -575.52329767 -0.0000000112 0.000003 0.000002 0.000005 0.000000 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + +Old exchange energy = -8.503967565 Eh +New exchange energy = -8.503992094 Eh +Exchange energy change after final integration = -0.000024529 Eh +Total energy after final integration = -575.523322199 Eh +Final COS-X integration done in = 0.877 sec +Total Energy : -575.52332220 Eh -15660.78578 eV + Last Energy change ... -2.7057e-11 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 8 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.523322198757 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.3 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.001694131 -0.000267287 0.007162371 + 2 Cl : -0.009127634 0.000107518 0.000208404 + 3 O : -0.011639501 -0.004324469 -0.003448003 + 4 H : 0.007438842 0.005893876 -0.002372460 + 5 H : 0.006204572 -0.001025417 -0.004565102 + 6 H : 0.006890062 0.001063885 0.000287474 + 7 H : 0.001912992 -0.001422299 0.002626973 + +Difference to translation invariance: + : -0.0000147979 0.0000258061 -0.0001003438 + +Difference to rotation invariance: + : -0.0002789536 -0.0005659740 0.0004081060 + +Norm of the cartesian gradient ... 0.0228262894 +RMS gradient ... 0.0049811047 +MAX gradient ... 0.0116395010 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.609 sec + +One electron gradient .... 0.026 sec ( 1.0%) +RI-J Coulomb gradient .... 0.171 sec ( 6.6%) +COSX gradient .... 1.253 sec ( 48.0%) +XC gradient .... 0.977 sec ( 37.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.523322199 Eh +Current gradient norm .... 0.022826289 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.020023174 0.045999222 0.198113030 0.213735284 0.229396813 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.02002317 and components: + 1. 0.26663921 + 2. -0.30082984 + 3. -0.24378203 + 4. -0.02498280 + 5. -0.01634078 + 6. 0.00827693 + 7. -0.30923018 + 8. 0.02366634 + 9. -0.18170571 + 10. 0.55808965 + 11. -0.01915518 + 12. -0.10765434 + 13. 0.07964133 + 14. 0.01535364 + 15. 0.17097572 + 16. 0.16989179 + 17. 0.29945290 + 18. 0.25676271 + 19. 0.32422411 + +Lambda that maximizes along the TS mode: 0.00103472 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00299525 step = 0.00299525 +In cycle 2: lambdaN = -0.00300252 step = 0.00000727 +In cycle 3: lambdaN = -0.00300252 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00300252 +The final length of the internal step .... 0.2981 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0683957152 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0635788137 RMS(Int)= 0.0674704157 + Iter 1: RMS(Cart)= 0.0037247785 RMS(Int)= 0.0036012676 + Iter 2: RMS(Cart)= 0.0003021922 RMS(Int)= 0.0002706962 + Iter 3: RMS(Cart)= 0.0000301499 RMS(Int)= 0.0000322712 + Iter 4: RMS(Cart)= 0.0000026711 RMS(Int)= 0.0000026642 + Iter 5: RMS(Cart)= 0.0000003281 RMS(Int)= 0.0000003122 + Iter 6: RMS(Cart)= 0.0000000272 RMS(Int)= 0.0000000283 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0035107393 0.0000050000 NO + RMS gradient 0.0053191193 0.0001000000 NO + MAX gradient 0.0108986162 0.0003000000 NO + RMS step 0.0683957152 0.0020000000 NO + MAX step 0.1251553810 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0479 Max(Angles) 7.17 + Max(Dihed) 4.18 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 1.9981 0.009116 0.0472 2.0454 0.27 + 2. B(O 2,C 0) 2.4116 -0.010899 -0.0031 2.4085 0.30 + 3. B(H 3,C 0) 1.1718 0.009274 -0.0479 1.1239 + 4. B(H 4,C 0) 1.0963 -0.000547 -0.0036 1.0928 + 5. B(H 5,C 0) 1.1032 0.000422 -0.0025 1.1007 + 6. B(H 6,O 2) 0.9709 -0.000023 0.0019 0.9728 + 7. A(Cl 1,C 0,H 3) 130.15 0.004321 -7.17 122.98 0.31 + 8. A(Cl 1,C 0,H 4) 106.07 0.003412 -3.00 103.07 + 9. A(O 2,C 0,H 4) 83.27 -0.007019 2.58 85.85 + 10. A(O 2,C 0,H 3) 31.76 0.004279 6.70 38.45 0.56 + 11. A(Cl 1,C 0,H 5) 103.67 0.001802 -2.99 100.68 + 12. A(O 2,C 0,H 5) 88.28 -0.007127 3.85 92.13 + 13. A(H 3,C 0,H 5) 102.30 -0.005569 4.44 106.75 + 14. A(H 4,C 0,H 5) 106.83 -0.005153 2.39 109.22 + 15. A(H 3,C 0,H 4) 105.99 -0.001238 5.45 111.44 + 16. A(C 0,O 2,H 6) 92.01 0.002854 3.61 95.63 + 17. D(H 6,O 2,C 0,H 4) 79.23 -0.005225 3.46 82.69 0.30 + 18. D(H 6,O 2,C 0,H 5) -27.94 -0.001446 2.22 -25.72 0.26 + 19. D(H 6,O 2,C 0,H 3) -144.91 0.000794 4.18 -140.73 0.32 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 29 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.185658 1.112786 -0.103337 + Cl -5.221461 1.246057 0.042402 + O -0.855802 1.715481 -0.006591 + H -2.504385 2.005173 -0.052556 + H -2.929101 0.353899 0.639941 + H -3.076508 0.683091 -1.110829 + H -0.554254 1.030874 -0.628461 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.020021 2.102861 -0.195278 + 1 Cl 17.0000 0 35.453 -9.867131 2.354706 0.080129 + 2 O 8.0000 0 15.999 -1.617232 3.241788 -0.012455 + 3 H 1.0000 0 1.008 -4.732602 3.789228 -0.099316 + 4 H 1.0000 0 1.008 -5.535199 0.668772 1.209313 + 5 H 1.0000 0 1.008 -5.813758 1.290854 -2.099163 + 6 H 1.0000 0 1.008 -1.047388 1.948069 -1.187620 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.045359363934 0.00000000 0.00000000 + O 1 2 0 2.408490770435 160.67630277 0.00000000 + H 1 2 3 1.123862110946 123.25729071 346.80711289 + H 1 2 4 1.092791430974 103.32413747 128.33890401 + H 1 2 5 1.100723616422 100.91501121 112.90111877 + H 3 1 2 0.972800732392 95.62844176 201.02571211 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.865169043287 0.00000000 0.00000000 + O 1 2 0 4.551387952199 160.67630277 0.00000000 + H 1 2 3 2.123791601978 123.25729071 346.80711289 + H 1 2 4 2.065076526037 103.32413747 128.33890401 + H 1 2 5 2.080066184177 100.91501121 112.90111877 + H 3 1 2 1.838326967099 95.62844176 201.02571211 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 502 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1534 + la=0 lb=0: 162 shell pairs + la=1 lb=0: 190 shell pairs + la=1 lb=1: 62 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 31 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 86.985476261709 Eh + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.334e-02 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32655 +Total number of batches ... 515 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4665 +Time for grid setup = 0.255 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4127 +Total number of batches ... 69 +Average number of points per batch ... 59 +Average number of grid points per atom ... 590 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8870 +Total number of batches ... 140 +Average number of points per batch ... 63 +Average number of grid points per atom ... 1267 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20149 +Total number of batches ... 319 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2878 +UseSFitting ... on + +Time for X-Grid setup = 0.292 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5202705219 0.000000000000 0.01018626 0.00060840 0.0197527 0.7000 + 1 -575.5215491585 -0.001278636557 0.00984735 0.00057737 0.0151542 0.7000 + ***Turning on DIIS*** + 2 -575.5225208311 -0.000971672600 0.02655600 0.00154087 0.0109238 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 3 -575.52494282 -0.0024219910 0.001655 0.001655 0.004908 0.000313 + *** Restarting incremental Fock matrix formation *** + 4 -575.52497875 -0.0000359318 0.001517 0.008969 0.008654 0.000444 + 5 -575.52487450 0.0001042542 0.003885 0.006582 0.006053 0.000349 + 6 -575.52500865 -0.0001341491 0.000136 0.000500 0.000719 0.000033 + 7 -575.52500861 0.0000000410 0.000231 0.000277 0.000319 0.000018 + 8 -575.52500898 -0.0000003701 0.000024 0.000054 0.000064 0.000005 + 9 -575.52500898 -0.0000000063 0.000019 0.000025 0.000023 0.000002 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + +Old exchange energy = -8.503719719 Eh +New exchange energy = -8.503719473 Eh +Exchange energy change after final integration = 0.000000246 Eh +Total energy after final integration = -575.525008744 Eh +Final COS-X integration done in = 0.862 sec +Total Energy : -575.52500874 Eh -15660.83167 eV + Last Energy change ... -5.2705e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.6645e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 7 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.525008743702 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.4 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.005054569 0.004179508 0.008686837 + 2 Cl : -0.007744255 -0.000376605 0.000265229 + 3 O : -0.008336948 -0.000082869 -0.002326959 + 4 H : 0.005221580 0.001327899 -0.004052642 + 5 H : 0.001852194 -0.003438710 -0.003894367 + 6 H : 0.002462306 0.000026731 -0.001178732 + 7 H : 0.001391282 -0.001674402 0.002408394 + +Difference to translation invariance: + : -0.0000992716 -0.0000384478 -0.0000922396 + +Difference to rotation invariance: + : -0.0002392143 -0.0005207643 0.0007569364 + +Norm of the cartesian gradient ... 0.0186401811 +RMS gradient ... 0.0040676210 +MAX gradient ... 0.0086868365 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.658 sec + +One electron gradient .... 0.033 sec ( 1.2%) +RI-J Coulomb gradient .... 0.184 sec ( 6.9%) +COSX gradient .... 1.354 sec ( 50.9%) +XC gradient .... 0.905 sec ( 34.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.525008744 Eh +Current gradient norm .... 0.018640181 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.020087322 0.043977179 0.198029151 0.213726198 0.227392556 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.02008732 and components: + 1. 0.21296558 + 2. -0.26247549 + 3. -0.26835909 + 4. -0.02571585 + 5. -0.02459119 + 6. 0.00760318 + 7. -0.33195095 + 8. 0.01549294 + 9. -0.17582173 + 10. 0.55869942 + 11. -0.01873869 + 12. -0.08317406 + 13. 0.11650813 + 14. 0.03871412 + 15. 0.16393838 + 16. 0.16217361 + 17. 0.35659951 + 18. 0.25818236 + 19. 0.29930359 + +Lambda that maximizes along the TS mode: 0.00020686 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00087996 step = 0.00087996 +In cycle 2: lambdaN = -0.00088005 step = 0.00000009 +In cycle 3: lambdaN = -0.00088005 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00088005 +The final length of the internal step .... 0.1312 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0301024549 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0448217515 RMS(Int)= 0.0299801857 + Iter 1: RMS(Cart)= 0.0007732065 RMS(Int)= 0.0007293745 + Iter 2: RMS(Cart)= 0.0000198057 RMS(Int)= 0.0000168302 + Iter 3: RMS(Cart)= 0.0000006964 RMS(Int)= 0.0000006666 + Iter 4: RMS(Cart)= 0.0000000240 RMS(Int)= 0.0000000252 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0016865449 0.0000050000 NO + RMS gradient 0.0035710648 0.0001000000 NO + MAX gradient 0.0076904549 0.0003000000 NO + RMS step 0.0301024549 0.0020000000 NO + MAX step 0.0596477544 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0316 Max(Angles) 3.07 + Max(Dihed) 2.27 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.0454 0.007690 -0.0160 2.0293 + 2. B(O 2,C 0) 2.4085 -0.007131 0.0316 2.4401 0.26 + 3. B(H 3,C 0) 1.1239 0.004055 0.0069 1.1307 0.27 + 4. B(H 4,C 0) 1.0928 0.000179 0.0007 1.0935 + 5. B(H 5,C 0) 1.1007 0.001296 -0.0008 1.1000 + 6. B(H 6,O 2) 0.9728 0.000081 -0.0003 0.9725 + 7. A(Cl 1,C 0,H 3) 123.26 0.004339 0.33 123.58 0.33 + 8. A(Cl 1,C 0,H 4) 103.32 0.001283 -1.46 101.86 + 9. A(O 2,C 0,H 4) 85.37 -0.001442 2.97 88.35 + 10. A(O 2,C 0,H 3) 38.10 -0.002222 -3.07 35.04 0.56 + 11. A(Cl 1,C 0,H 5) 100.92 0.000383 -0.91 100.01 + 12. A(O 2,C 0,H 5) 92.21 -0.001040 2.49 94.69 + 13. A(H 3,C 0,H 5) 106.93 -0.004045 1.00 107.94 + 14. A(H 4,C 0,H 5) 109.16 -0.004228 1.00 110.16 + 15. A(H 3,C 0,H 4) 112.23 0.001150 -0.77 111.46 + 16. A(C 0,O 2,H 6) 95.63 0.001889 -0.60 95.03 + 17. D(H 6,O 2,C 0,H 4) 83.12 -0.006095 -1.53 81.60 0.36 + 18. D(H 6,O 2,C 0,H 5) -25.93 -0.001910 -1.81 -27.74 0.26 + 19. D(H 6,O 2,C 0,H 3) -140.96 0.002343 -2.27 -143.23 0.30 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 30 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.189590 1.094063 -0.112821 + Cl -5.203981 1.275478 0.052935 + O -0.843923 1.758685 -0.012860 + H -2.473792 1.967401 -0.053961 + H -2.967402 0.332679 0.640013 + H -3.116923 0.659943 -1.120869 + H -0.531559 1.059110 -0.611867 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.027452 2.067480 -0.213200 + 1 Cl 17.0000 0 35.453 -9.834098 2.410304 0.100033 + 2 O 8.0000 0 15.999 -1.594783 3.323433 -0.024302 + 3 H 1.0000 0 1.008 -4.674790 3.717850 -0.101972 + 4 H 1.0000 0 1.008 -5.607577 0.628673 1.209449 + 5 H 1.0000 0 1.008 -5.890131 1.247111 -2.118136 + 6 H 1.0000 0 1.008 -1.004501 2.001428 -1.156261 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.029323870428 0.00000000 0.00000000 + O 1 2 0 2.440055002569 157.90284118 0.00000000 + H 1 2 3 1.130729788186 123.71645696 348.61978205 + H 1 2 4 1.093540888807 101.98749747 126.90531525 + H 1 2 5 1.099955791945 100.12026605 113.18958834 + H 3 1 2 0.972514830583 95.02552097 199.93411704 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.834866352138 0.00000000 0.00000000 + O 1 2 0 4.611035706560 157.90284118 0.00000000 + H 1 2 3 2.136769631139 123.71645696 348.61978205 + H 1 2 4 2.066492796089 101.98749747 126.90531525 + H 1 2 5 2.078615206196 100.12026605 113.18958834 + H 3 1 2 1.837786690978 95.02552097 199.93411704 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 502 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1533 + la=0 lb=0: 162 shell pairs + la=1 lb=0: 190 shell pairs + la=1 lb=1: 62 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 31 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.087186512740 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.313e-02 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32656 +Total number of batches ... 514 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4665 +Time for grid setup = 0.281 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4125 +Total number of batches ... 69 +Average number of points per batch ... 59 +Average number of grid points per atom ... 589 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8872 +Total number of batches ... 141 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1267 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20150 +Total number of batches ... 318 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2879 +UseSFitting ... on + +Time for X-Grid setup = 0.300 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5246611326 0.000000000000 0.00352186 0.00026840 0.0110499 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -575.52489741 -0.0002362741 0.001424 0.001424 0.012331 0.000937 + *** Restarting incremental Fock matrix formation *** + 2 -575.52556669 -0.0006692801 0.000891 0.004804 0.007742 0.000407 + 3 -575.52560776 -0.0000410745 0.000574 0.002186 0.005291 0.000274 + 4 -575.52559864 0.0000091175 0.001139 0.001314 0.003131 0.000170 + 5 -575.52561419 -0.0000155511 0.000245 0.000802 0.001119 0.000055 + 6 -575.52561358 0.0000006119 0.000384 0.000444 0.000662 0.000033 + 7 -575.52561474 -0.0000011544 0.000013 0.000032 0.000068 0.000003 + 8 -575.52561474 -0.0000000010 0.000013 0.000018 0.000037 0.000002 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Old exchange energy = -8.504828790 Eh +New exchange energy = -8.504837048 Eh +Exchange energy change after final integration = -0.000008258 Eh +Total energy after final integration = -575.525623000 Eh +Final COS-X integration done in = 0.891 sec +Total Energy : -575.52562300 Eh -15660.84838 eV + Last Energy change ... -3.0841e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 8 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.525622999994 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.1 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.009905543 0.002818856 0.005735249 + 2 Cl : -0.006492584 -0.000669851 0.000317238 + 3 O : -0.007880593 -0.001147263 -0.002857992 + 4 H : 0.002791618 0.002128317 -0.002464129 + 5 H : -0.000151939 -0.002407563 -0.002317182 + 6 H : 0.000055714 0.000573312 -0.001113429 + 7 H : 0.001729944 -0.001333382 0.002611871 + +Difference to translation invariance: + : -0.0000422967 -0.0000375760 -0.0000883725 + +Difference to rotation invariance: + : -0.0002137219 -0.0004733851 0.0004852409 + +Norm of the cartesian gradient ... 0.0172045765 +RMS gradient ... 0.0037543464 +MAX gradient ... 0.0099055429 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.339 sec + +One electron gradient .... 0.031 sec ( 1.3%) +RI-J Coulomb gradient .... 0.186 sec ( 8.0%) +COSX gradient .... 1.096 sec ( 46.9%) +XC gradient .... 0.831 sec ( 35.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.525623000 Eh +Current gradient norm .... 0.017204577 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.020001766 0.044858322 0.198339151 0.212710780 0.214852292 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.02000177 and components: + 1. 0.31353383 + 2. -0.33438397 + 3. -0.20602965 + 4. -0.02508115 + 5. -0.01144808 + 6. 0.00707571 + 7. -0.27655158 + 8. -0.01277118 + 9. -0.16944514 + 10. 0.58101148 + 11. -0.04992919 + 12. -0.08617969 + 13. 0.06719540 + 14. 0.03690610 + 15. 0.20707732 + 16. 0.20777062 + 17. 0.22803645 + 18. 0.22567223 + 19. 0.31451589 + +Lambda that maximizes along the TS mode: 0.00043494 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00057109 step = 0.00057109 +In cycle 2: lambdaN = -0.00057111 step = 0.00000002 +In cycle 3: lambdaN = -0.00057111 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00057111 +The final length of the internal step .... 0.1596 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0366118550 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0358962594 RMS(Int)= 0.0364085654 + Iter 1: RMS(Cart)= 0.0012311960 RMS(Int)= 0.0013733346 + Iter 2: RMS(Cart)= 0.0000773188 RMS(Int)= 0.0000719522 + Iter 3: RMS(Cart)= 0.0000053662 RMS(Int)= 0.0000058527 + Iter 4: RMS(Cart)= 0.0000003289 RMS(Int)= 0.0000003257 + Iter 5: RMS(Cart)= 0.0000000244 RMS(Int)= 0.0000000252 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0006142563 0.0000050000 NO + RMS gradient 0.0028678578 0.0001000000 NO + MAX gradient 0.0065872276 0.0003000000 NO + RMS step 0.0366118550 0.0020000000 NO + MAX step 0.0854070661 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0253 Max(Angles) 4.89 + Max(Dihed) 2.92 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.0293 0.006407 0.0191 2.0484 0.31 + 2. B(O 2,C 0) 2.4401 -0.006587 -0.0110 2.4290 0.33 + 3. B(H 3,C 0) 1.1307 0.003294 -0.0253 1.1054 + 4. B(H 4,C 0) 1.0935 0.000054 -0.0025 1.0910 + 5. B(H 5,C 0) 1.1000 0.000782 -0.0028 1.0972 + 6. B(H 6,O 2) 0.9725 -0.000093 0.0008 0.9733 + 7. A(Cl 1,C 0,H 3) 123.72 0.003400 -3.90 119.81 0.28 + 8. A(Cl 1,C 0,H 4) 101.99 -0.001191 -0.69 101.30 + 9. A(O 2,C 0,H 4) 88.06 -0.001160 -0.13 87.93 + 10. A(O 2,C 0,H 3) 34.81 0.000930 4.89 39.70 0.58 + 11. A(Cl 1,C 0,H 5) 100.12 -0.001291 -0.84 99.28 + 12. A(O 2,C 0,H 5) 94.68 -0.000201 0.57 95.25 + 13. A(H 3,C 0,H 5) 108.10 -0.001798 1.89 110.00 + 14. A(H 4,C 0,H 5) 110.04 -0.001828 1.02 111.07 + 15. A(H 3,C 0,H 4) 111.92 0.001951 1.66 113.58 + 16. A(C 0,O 2,H 6) 95.03 0.002616 1.69 96.72 + 17. D(H 6,O 2,C 0,H 4) 81.97 -0.004361 2.92 84.89 + 18. D(H 6,O 2,C 0,H 5) -27.99 -0.002442 2.15 -25.84 + 19. D(H 6,O 2,C 0,H 3) -143.36 0.001120 2.48 -140.88 0.31 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 31 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.174104 1.093895 -0.114761 + Cl -5.207962 1.271661 0.051965 + O -0.831434 1.725857 -0.002287 + H -2.535399 1.993881 -0.051525 + H -2.960512 0.342966 0.647376 + H -3.114837 0.662042 -1.121657 + H -0.502922 1.057058 -0.628542 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -5.998188 2.067163 -0.216867 + 1 Cl 17.0000 0 35.453 -9.841623 2.403092 0.098200 + 2 O 8.0000 0 15.999 -1.571182 3.261398 -0.004322 + 3 H 1.0000 0 1.008 -4.791211 3.767889 -0.097368 + 4 H 1.0000 0 1.008 -5.594556 0.648111 1.223364 + 5 H 1.0000 0 1.008 -5.886188 1.251077 -2.119625 + 6 H 1.0000 0 1.008 -0.950384 1.997549 -1.187771 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.048408599047 0.00000000 0.00000000 + O 1 2 0 2.429018412503 158.63106707 0.00000000 + H 1 2 3 1.105403405505 119.89329757 346.85041815 + H 1 2 4 1.091040847261 101.37631907 126.50381114 + H 1 2 5 1.097201120189 99.35114667 113.88186939 + H 3 1 2 0.973348738633 96.71612290 200.83978425 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.870931262569 0.00000000 0.00000000 + O 1 2 0 4.590179573883 158.63106707 0.00000000 + H 1 2 3 2.088909703908 119.89329757 346.85041815 + H 1 2 4 2.061768402246 101.37631907 126.50381114 + H 1 2 5 2.073409630989 99.35114667 113.88186939 + H 3 1 2 1.839362548813 96.71612290 200.83978425 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 502 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1533 + la=0 lb=0: 162 shell pairs + la=1 lb=0: 190 shell pairs + la=1 lb=1: 62 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 31 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 86.808555588813 Eh + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.320e-02 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.002 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32657 +Total number of batches ... 515 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4665 +Time for grid setup = 0.275 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4129 +Total number of batches ... 69 +Average number of points per batch ... 59 +Average number of grid points per atom ... 590 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8875 +Total number of batches ... 142 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1268 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20146 +Total number of batches ... 318 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2878 +UseSFitting ... on + +Time for X-Grid setup = 0.276 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5243130550 0.000000000000 0.00580440 0.00034817 0.0111232 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -575.52471315 -0.0004000922 0.002077 0.002077 0.018611 0.001143 + *** Restarting incremental Fock matrix formation *** + 2 -575.52575269 -0.0010395429 0.001785 0.004808 0.011779 0.000626 + 3 -575.52570465 0.0000480378 0.003484 0.008032 0.006217 0.000355 + 4 -575.52582031 -0.0001156540 0.000509 0.002221 0.002752 0.000126 + 5 -575.52582161 -0.0000013085 0.000621 0.000843 0.001029 0.000050 + 6 -575.52582426 -0.0000026416 0.000146 0.000367 0.000371 0.000027 + 7 -575.52582444 -0.0000001798 0.000055 0.000150 0.000134 0.000010 + 8 -575.52582453 -0.0000000906 0.000011 0.000009 0.000050 0.000002 + 9 -575.52582453 -0.0000000000 0.000007 0.000004 0.000022 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + +Old exchange energy = -8.505211086 Eh +New exchange energy = -8.505205847 Eh +Exchange energy change after final integration = 0.000005239 Eh +Total energy after final integration = -575.525819289 Eh +Final COS-X integration done in = 0.827 sec +Total Energy : -575.52581929 Eh -15660.85373 eV + Last Energy change ... -8.7857e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.7732e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 8 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.525819288513 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.0 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.011622676 0.006446441 0.005632562 + 2 Cl : -0.005097560 -0.000614302 0.000275484 + 3 O : -0.005995897 0.001141949 -0.002193049 + 4 H : 0.000638107 -0.002965224 -0.002940041 + 5 H : -0.001290285 -0.002861034 -0.002492448 + 6 H : -0.001305548 0.000291904 -0.000723488 + 7 H : 0.001345356 -0.001501619 0.002351107 + +Difference to translation invariance: + : -0.0000831526 -0.0000618836 -0.0000898736 + +Difference to rotation invariance: + : -0.0002389960 -0.0004704936 0.0006634983 + +Norm of the cartesian gradient ... 0.0179633929 +RMS gradient ... 0.0039199337 +MAX gradient ... 0.0116226756 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.226 sec + +One electron gradient .... 0.022 sec ( 1.0%) +RI-J Coulomb gradient .... 0.175 sec ( 7.9%) +COSX gradient .... 1.049 sec ( 47.1%) +XC gradient .... 0.792 sec ( 35.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.525819289 Eh +Current gradient norm .... 0.017963393 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.020771343 0.050346868 0.198340992 0.206574611 0.214364471 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.02077134 and components: + 1. 0.20953242 + 2. -0.31056862 + 3. -0.16668206 + 4. -0.02475212 + 5. -0.02135966 + 6. 0.00545001 + 7. -0.29749657 + 8. 0.02399997 + 9. -0.22709901 + 10. 0.60521518 + 11. -0.01439419 + 12. -0.13472043 + 13. 0.06742269 + 14. 0.04482323 + 15. 0.12532166 + 16. 0.16581652 + 17. 0.32326111 + 18. 0.27413401 + 19. 0.27579455 + +Lambda that maximizes along the TS mode: 0.00012526 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00036497 step = 0.00036497 +In cycle 2: lambdaN = -0.00036497 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00036497 +The final length of the internal step .... 0.0861 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0197592229 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0229624718 RMS(Int)= 0.0196273738 + Iter 1: RMS(Cart)= 0.0003724251 RMS(Int)= 0.0003378632 + Iter 2: RMS(Cart)= 0.0000089056 RMS(Int)= 0.0000084677 + Iter 3: RMS(Cart)= 0.0000003100 RMS(Int)= 0.0000002937 + Iter 4: RMS(Cart)= 0.0000000087 RMS(Int)= 0.0000000102 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001962885 0.0000050000 NO + RMS gradient 0.0025029931 0.0001000000 NO + MAX gradient 0.0050210739 0.0003000000 NO + RMS step 0.0197592229 0.0020000000 NO + MAX step 0.0412805429 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0186 Max(Angles) 2.37 + Max(Dihed) 1.51 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.0484 0.005021 -0.0186 2.0298 + 2. B(O 2,C 0) 2.4290 -0.004547 0.0174 2.4465 0.31 + 3. B(H 3,C 0) 1.1054 -0.002197 0.0101 1.1155 + 4. B(H 4,C 0) 1.0910 -0.000021 0.0010 1.0920 + 5. B(H 5,C 0) 1.0972 0.000462 -0.0002 1.0970 + 6. B(H 6,O 2) 0.9733 -0.000028 -0.0003 0.9730 + 7. A(Cl 1,C 0,H 3) 119.89 0.002773 0.89 120.78 0.30 + 8. A(Cl 1,C 0,H 4) 101.38 -0.001191 0.06 101.44 + 9. A(O 2,C 0,H 4) 87.59 0.001133 1.01 88.60 + 10. A(O 2,C 0,H 3) 39.49 -0.002882 -2.37 37.12 0.61 + 11. A(Cl 1,C 0,H 5) 99.35 -0.001091 0.26 99.61 + 12. A(O 2,C 0,H 5) 95.32 0.002469 0.30 95.62 + 13. A(H 3,C 0,H 5) 109.98 -0.001367 -0.08 109.90 + 14. A(H 4,C 0,H 5) 111.07 -0.001921 -0.02 111.05 + 15. A(H 3,C 0,H 4) 114.03 0.002200 -1.80 112.23 + 16. A(C 0,O 2,H 6) 96.72 0.001906 -1.15 95.56 + 17. D(H 6,O 2,C 0,H 4) 85.11 -0.004388 -0.67 84.44 0.32 + 18. D(H 6,O 2,C 0,H 5) -25.84 -0.002530 -0.80 -26.64 0.27 + 19. D(H 6,O 2,C 0,H 3) -141.09 0.001565 -1.51 -142.60 0.28 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 32 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.182521 1.084359 -0.117874 + Cl -5.195064 1.287590 0.050493 + O -0.830959 1.749907 -0.006807 + H -2.509473 1.970956 -0.045157 + H -2.973927 0.334538 0.648161 + H -3.124096 0.650415 -1.123687 + H -0.511131 1.069594 -0.624559 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.014092 2.049142 -0.222750 + 1 Cl 17.0000 0 35.453 -9.817247 2.433192 0.095417 + 2 O 8.0000 0 15.999 -1.570285 3.306845 -0.012863 + 3 H 1.0000 0 1.008 -4.742216 3.724568 -0.085334 + 4 H 1.0000 0 1.008 -5.619908 0.632186 1.224847 + 5 H 1.0000 0 1.008 -5.903685 1.229106 -2.123461 + 6 H 1.0000 0 1.008 -0.965898 2.021240 -1.180246 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.029773183336 0.00000000 0.00000000 + O 1 2 0 2.446453107697 157.22747560 0.00000000 + H 1 2 3 1.115497923611 120.88074042 348.81894020 + H 1 2 4 1.092040240756 101.53420174 125.42143752 + H 1 2 5 1.096987072134 99.69880539 114.14569280 + H 3 1 2 0.973002271639 95.56167334 201.18352706 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.835715430482 0.00000000 0.00000000 + O 1 2 0 4.623126373028 157.22747560 0.00000000 + H 1 2 3 2.107985578583 120.88074042 348.81894020 + H 1 2 4 2.063656982251 101.53420174 125.42143752 + H 1 2 5 2.073005138785 99.69880539 114.14569280 + H 3 1 2 1.838707821082 95.56167334 201.18352706 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 502 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1533 + la=0 lb=0: 162 shell pairs + la=1 lb=0: 190 shell pairs + la=1 lb=1: 62 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 31 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.054787294874 Eh + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.302e-02 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.002 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32656 +Total number of batches ... 515 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4665 +Time for grid setup = 0.271 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4126 +Total number of batches ... 69 +Average number of points per batch ... 59 +Average number of grid points per atom ... 589 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8873 +Total number of batches ... 142 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1268 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20144 +Total number of batches ... 318 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2878 +UseSFitting ... on + +Time for X-Grid setup = 0.261 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -575.52565745 -575.5256574463 0.003158 0.003158 0.009914 0.000625 + *** Restarting incremental Fock matrix formation *** + 1 -575.52601952 -0.0003620689 0.001068 0.005960 0.008357 0.000472 + 2 -575.52608066 -0.0000611488 0.000492 0.002081 0.005824 0.000271 + 3 -575.52607011 0.0000105536 0.001160 0.001540 0.002832 0.000141 + 4 -575.52608475 -0.0000146406 0.000095 0.000228 0.000485 0.000024 + 5 -575.52608478 -0.0000000262 0.000118 0.000145 0.000299 0.000013 + 6 -575.52608492 -0.0000001391 0.000018 0.000037 0.000053 0.000003 + 7 -575.52608492 0.0000000012 0.000019 0.000019 0.000034 0.000002 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Old exchange energy = -8.505829569 Eh +New exchange energy = -8.505831394 Eh +Exchange energy change after final integration = -0.000001826 Eh +Total energy after final integration = -575.526086745 Eh +Final COS-X integration done in = 0.830 sec +Total Energy : -575.52608675 Eh -15660.86100 eV + Last Energy change ... -4.6480e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.526086745325 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.1 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.012031533 0.003308470 0.003310394 + 2 Cl : -0.004715590 -0.000513335 0.000268837 + 3 O : -0.006682789 0.000111074 -0.002780006 + 4 H : 0.000775248 -0.000372959 -0.001268931 + 5 H : -0.001297677 -0.001837199 -0.001724795 + 6 H : -0.001657870 0.000649110 -0.000416337 + 7 H : 0.001491722 -0.001383771 0.002518648 + +Difference to translation invariance: + : -0.0000554243 -0.0000386110 -0.0000921901 + +Difference to rotation invariance: + : -0.0002419907 -0.0004928404 0.0004397114 + +Norm of the cartesian gradient ... 0.0163048096 +RMS gradient ... 0.0035580011 +MAX gradient ... 0.0120315328 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.241 sec + +One electron gradient .... 0.029 sec ( 1.3%) +RI-J Coulomb gradient .... 0.173 sec ( 7.7%) +COSX gradient .... 1.068 sec ( 47.6%) +XC gradient .... 0.784 sec ( 35.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.526086745 Eh +Current gradient norm .... 0.016304810 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.015619172 0.049894681 0.182160065 0.198614663 0.214387213 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.01561917 and components: + 1. 0.36014325 + 2. -0.41088484 + 3. -0.14222258 + 4. -0.02724540 + 5. -0.01201679 + 6. 0.00407303 + 7. -0.23167670 + 8. -0.04680749 + 9. -0.16416415 + 10. 0.58553368 + 11. -0.07963305 + 12. -0.07139381 + 13. 0.03204635 + 14. 0.01548939 + 15. 0.20826559 + 16. 0.25005641 + 17. 0.16074875 + 18. 0.15498250 + 19. 0.29361104 + +Lambda that maximizes along the TS mode: 0.00054733 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00030061 step = 0.00030061 +In cycle 2: lambdaN = -0.00030061 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00030061 +The final length of the internal step .... 0.1877 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0430722297 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0577404679 RMS(Int)= 0.0429208819 + Iter 1: RMS(Cart)= 0.0016794026 RMS(Int)= 0.0018989257 + Iter 2: RMS(Cart)= 0.0001284879 RMS(Int)= 0.0001095189 + Iter 3: RMS(Cart)= 0.0000094410 RMS(Int)= 0.0000109366 + Iter 4: RMS(Cart)= 0.0000007523 RMS(Int)= 0.0000006891 + Iter 5: RMS(Cart)= 0.0000000613 RMS(Int)= 0.0000000674 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0002674568 0.0000050000 NO + RMS gradient 0.0021775999 0.0001000000 NO + MAX gradient 0.0053313144 0.0003000000 NO + RMS step 0.0430722297 0.0020000000 NO + MAX step 0.1167504243 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0366 Max(Angles) 6.69 + Max(Dihed) 3.20 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.0298 0.004641 0.0271 2.0569 0.36 + 2. B(O 2,C 0) 2.4465 -0.005331 -0.0366 2.4098 0.41 + 3. B(H 3,C 0) 1.1155 0.000100 -0.0150 1.1005 + 4. B(H 4,C 0) 1.0920 -0.000190 -0.0026 1.0895 + 5. B(H 5,C 0) 1.0970 0.000021 -0.0018 1.0952 + 6. B(H 6,O 2) 0.9730 -0.000144 0.0004 0.9734 + 7. A(Cl 1,C 0,H 3) 120.88 0.002032 -2.98 117.90 + 8. A(Cl 1,C 0,H 4) 101.53 -0.001661 -0.17 101.37 + 9. A(O 2,C 0,H 4) 88.36 0.000544 -1.96 86.40 + 10. A(O 2,C 0,H 3) 36.95 -0.000770 6.69 43.64 0.59 + 11. A(Cl 1,C 0,H 5) 99.70 -0.001456 -0.54 99.16 + 12. A(O 2,C 0,H 5) 95.63 0.001875 -1.21 94.41 + 13. A(H 3,C 0,H 5) 110.00 -0.000371 0.44 110.44 + 14. A(H 4,C 0,H 5) 111.19 -0.000849 0.20 111.39 + 15. A(H 3,C 0,H 4) 112.63 0.001783 1.19 113.82 + 16. A(C 0,O 2,H 6) 95.56 0.002202 2.21 97.77 0.25 + 17. D(H 6,O 2,C 0,H 4) 84.54 -0.003337 2.65 87.18 + 18. D(H 6,O 2,C 0,H 5) -26.59 -0.002549 2.37 -24.23 + 19. D(H 6,O 2,C 0,H 3) -142.74 0.000368 3.20 -139.55 0.29 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 33 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.167023 1.103557 -0.113589 + Cl -5.212724 1.247372 0.044813 + O -0.832001 1.687801 0.002596 + H -2.575929 2.029183 -0.043129 + H -2.940880 0.363527 0.653303 + H -3.096989 0.676856 -1.119813 + H -0.501625 1.039063 -0.643611 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -5.984806 2.085421 -0.214652 + 1 Cl 17.0000 0 35.453 -9.850620 2.357192 0.084683 + 2 O 8.0000 0 15.999 -1.572254 3.189483 0.004906 + 3 H 1.0000 0 1.008 -4.867801 3.834600 -0.081501 + 4 H 1.0000 0 1.008 -5.557457 0.686966 1.234563 + 5 H 1.0000 0 1.008 -5.852461 1.279072 -2.116139 + 6 H 1.0000 0 1.008 -0.947933 1.963545 -1.216248 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.056858448692 0.00000000 0.00000000 + O 1 2 0 2.409806420923 160.56951545 0.00000000 + H 1 2 3 1.100517468418 118.06367172 345.17686407 + H 1 2 4 1.089453653117 101.52132295 126.04106161 + H 1 2 5 1.095200851883 99.29951249 114.50586783 + H 3 1 2 0.973443637043 97.77465246 201.00837351 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.886899164270 0.00000000 0.00000000 + O 1 2 0 4.553874171310 160.56951545 0.00000000 + H 1 2 3 2.079676620906 118.06367172 345.17686407 + H 1 2 4 2.058769039991 101.52132295 126.04106161 + H 1 2 5 2.069629671696 99.29951249 114.50586783 + H 3 1 2 1.839541880820 97.77465246 201.00837351 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 502 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1532 + la=0 lb=0: 162 shell pairs + la=1 lb=0: 190 shell pairs + la=1 lb=1: 62 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 31 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 86.767675213452 Eh + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.333e-02 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32654 +Total number of batches ... 514 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4665 +Time for grid setup = 0.252 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4130 +Total number of batches ... 69 +Average number of points per batch ... 59 +Average number of grid points per atom ... 590 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8876 +Total number of batches ... 143 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1268 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20144 +Total number of batches ... 318 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2878 +UseSFitting ... on + +Time for X-Grid setup = 0.248 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5240020769 0.000000000000 0.00700671 0.00042399 0.0143924 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -575.52455835 -0.0005562735 0.002204 0.002204 0.024560 0.001483 + *** Restarting incremental Fock matrix formation *** + 2 -575.52611619 -0.0015578359 0.001832 0.005504 0.015300 0.000748 + 3 -575.52618983 -0.0000736464 0.001994 0.010577 0.008622 0.000536 + 4 -575.52617593 0.0000139001 0.002227 0.006469 0.006611 0.000372 + 5 -575.52622830 -0.0000523629 0.000131 0.000347 0.000327 0.000024 + 6 -575.52622839 -0.0000000976 0.000174 0.000228 0.000302 0.000014 + 7 -575.52622862 -0.0000002256 0.000037 0.000047 0.000082 0.000005 + 8 -575.52622863 -0.0000000129 0.000024 0.000015 0.000027 0.000002 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Old exchange energy = -8.505073744 Eh +New exchange energy = -8.505059181 Eh +Exchange energy change after final integration = 0.000014563 Eh +Total energy after final integration = -575.526214076 Eh +Final COS-X integration done in = 0.867 sec +Total Energy : -575.52621408 Eh -15660.86447 eV + Last Energy change ... -7.7598e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.5527e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 7 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.526214076135 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.1 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.007629891 0.004733426 0.005036217 + 2 Cl : -0.004026085 -0.000684001 0.000189665 + 3 O : -0.004895630 0.001943818 -0.001965969 + 4 H : 0.002611691 -0.002028955 -0.002685004 + 5 H : -0.001148241 -0.002846442 -0.002642710 + 6 H : -0.001387041 0.000173118 -0.000294322 + 7 H : 0.001123615 -0.001385931 0.002274014 + +Difference to translation invariance: + : -0.0000917998 -0.0000949676 -0.0000881087 + +Difference to rotation invariance: + : -0.0002495271 -0.0004701966 0.0008842693 + +Norm of the cartesian gradient ... 0.0141157456 +RMS gradient ... 0.0030803082 +MAX gradient ... 0.0076298913 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.252 sec + +One electron gradient .... 0.021 sec ( 0.9%) +RI-J Coulomb gradient .... 0.185 sec ( 8.2%) +COSX gradient .... 1.056 sec ( 46.9%) +XC gradient .... 0.785 sec ( 34.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.526214076 Eh +Current gradient norm .... 0.014115746 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.021806803 0.049700276 0.178477455 0.198603981 0.214479054 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.02180680 and components: + 1. 0.26358106 + 2. -0.37414019 + 3. -0.13581872 + 4. -0.02522128 + 5. -0.01840156 + 6. 0.00476622 + 7. -0.26438353 + 8. -0.01588214 + 9. -0.22024645 + 10. 0.62412571 + 11. -0.04794894 + 12. -0.11963591 + 13. 0.06835275 + 14. 0.06198998 + 15. 0.14571129 + 16. 0.20916245 + 17. 0.25998006 + 18. 0.21180895 + 19. 0.24565748 + +Lambda that maximizes along the TS mode: 0.00035362 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00040632 step = 0.00040632 +In cycle 2: lambdaN = -0.00040632 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00040632 +The final length of the internal step .... 0.1343 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0308107690 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0369745003 RMS(Int)= 0.0306781067 + Iter 1: RMS(Cart)= 0.0008602008 RMS(Int)= 0.0008187465 + Iter 2: RMS(Cart)= 0.0000350042 RMS(Int)= 0.0000326232 + Iter 3: RMS(Cart)= 0.0000019058 RMS(Int)= 0.0000018608 + Iter 4: RMS(Cart)= 0.0000000867 RMS(Int)= 0.0000000958 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001273308 0.0000050000 NO + RMS gradient 0.0024234292 0.0001000000 NO + MAX gradient 0.0047107436 0.0003000000 NO + RMS step 0.0308107690 0.0020000000 NO + MAX step 0.0687868729 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0294 Max(Angles) 3.94 + Max(Dihed) 2.14 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.0569 0.003960 -0.0289 2.0279 0.26 + 2. B(O 2,C 0) 2.4098 -0.003476 0.0294 2.4392 0.37 + 3. B(H 3,C 0) 1.1005 -0.000454 0.0102 1.1107 + 4. B(H 4,C 0) 1.0895 -0.000165 0.0020 1.0914 + 5. B(H 5,C 0) 1.0952 0.000096 0.0006 1.0958 + 6. B(H 6,O 2) 0.9734 -0.000206 -0.0003 0.9732 + 7. A(Cl 1,C 0,H 3) 118.06 0.002845 1.49 119.55 0.26 + 8. A(Cl 1,C 0,H 4) 101.52 -0.000790 0.36 101.88 + 9. A(O 2,C 0,H 4) 85.96 0.001561 1.41 87.37 + 10. A(O 2,C 0,H 3) 43.33 -0.004711 -3.94 39.39 0.62 + 11. A(Cl 1,C 0,H 5) 99.30 -0.000686 0.61 99.91 + 12. A(O 2,C 0,H 5) 94.40 0.003192 0.30 94.71 + 13. A(H 3,C 0,H 5) 110.62 -0.001428 -0.33 110.29 + 14. A(H 4,C 0,H 5) 111.64 -0.002139 -0.23 111.41 + 15. A(H 3,C 0,H 4) 114.50 0.001807 -2.61 111.90 + 16. A(C 0,O 2,H 6) 97.77 0.001674 -2.07 95.71 + 17. D(H 6,O 2,C 0,H 4) 87.31 -0.004408 -0.93 86.38 0.26 + 18. D(H 6,O 2,C 0,H 5) -24.12 -0.002201 -1.01 -25.13 + 19. D(H 6,O 2,C 0,H 3) -139.78 0.001605 -2.14 -141.92 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 34 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.180896 1.088517 -0.116976 + Cl -5.193964 1.275947 0.041055 + O -0.829506 1.727049 -0.003491 + H -2.536761 1.989552 -0.033793 + H -2.960797 0.349052 0.655026 + H -3.108003 0.657268 -1.121714 + H -0.517243 1.059976 -0.639537 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.011023 2.056998 -0.221052 + 1 Cl 17.0000 0 35.453 -9.815169 2.411191 0.077582 + 2 O 8.0000 0 15.999 -1.567538 3.263649 -0.006597 + 3 H 1.0000 0 1.008 -4.793784 3.759708 -0.063859 + 4 H 1.0000 0 1.008 -5.595096 0.659612 1.237819 + 5 H 1.0000 0 1.008 -5.873274 1.242056 -2.119733 + 6 H 1.0000 0 1.008 -0.977448 2.003065 -1.208549 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.027940956423 0.00000000 0.00000000 + O 1 2 0 2.439188354925 158.29722072 0.00000000 + H 1 2 3 1.110717301082 119.66060097 348.70539915 + H 1 2 4 1.091438487545 101.98641075 124.58225375 + H 1 2 5 1.095805134254 100.01208849 114.83563600 + H 3 1 2 0.973163981317 95.70882801 202.32233628 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.832253023401 0.00000000 0.00000000 + O 1 2 0 4.609397979858 158.29722072 0.00000000 + H 1 2 3 2.098951511252 119.66060097 348.70539915 + H 1 2 4 2.062519833482 101.98641075 124.58225375 + H 1 2 5 2.070771599885 100.01208849 114.83563600 + H 3 1 2 1.839013408086 95.70882801 202.32233628 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 502 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1533 + la=0 lb=0: 162 shell pairs + la=1 lb=0: 190 shell pairs + la=1 lb=1: 62 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 31 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.127992013525 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.306e-02 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.002 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32651 +Total number of batches ... 514 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4664 +Time for grid setup = 0.256 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4130 +Total number of batches ... 69 +Average number of points per batch ... 59 +Average number of grid points per atom ... 590 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8874 +Total number of batches ... 142 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1268 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20140 +Total number of batches ... 318 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2877 +UseSFitting ... on + +Time for X-Grid setup = 0.258 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5253476790 0.000000000000 0.00461046 0.00029079 0.0085639 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -575.52560295 -0.0002552709 0.001572 0.001572 0.016487 0.001021 + *** Restarting incremental Fock matrix formation *** + 2 -575.52632821 -0.0007252627 0.001031 0.003930 0.009746 0.000470 + 3 -575.52637586 -0.0000476490 0.000374 0.001323 0.003444 0.000167 + 4 -575.52637497 0.0000008946 0.000672 0.000670 0.000943 0.000059 + 5 -575.52637849 -0.0000035220 0.000157 0.000849 0.000794 0.000042 + 6 -575.52637801 0.0000004838 0.000250 0.000536 0.000582 0.000028 + 7 -575.52637875 -0.0000007449 0.000024 0.000035 0.000113 0.000006 + 8 -575.52637875 -0.0000000032 0.000017 0.000018 0.000046 0.000003 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Old exchange energy = -8.506046886 Eh +New exchange energy = -8.506043779 Eh +Exchange energy change after final integration = 0.000003107 Eh +Total energy after final integration = -575.526375652 Eh +Final COS-X integration done in = 0.882 sec +Total Energy : -575.52637565 Eh -15660.86886 eV + Last Energy change ... -6.0786e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.5527e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 7 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.526375651955 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.2 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.009576529 0.002487365 0.002186300 + 2 Cl : -0.003789211 -0.000405372 0.000180869 + 3 O : -0.006197974 0.000749631 -0.002727034 + 4 H : 0.001597102 -0.000366128 -0.000439354 + 5 H : -0.000918933 -0.001561053 -0.001470195 + 6 H : -0.001631587 0.000487285 -0.000259791 + 7 H : 0.001296817 -0.001446722 0.002433596 + +Difference to translation invariance: + : -0.0000672571 -0.0000549949 -0.0000956084 + +Difference to rotation invariance: + : -0.0002567507 -0.0005549297 0.0005896693 + +Norm of the cartesian gradient ... 0.0135878719 +RMS gradient ... 0.0029651167 +MAX gradient ... 0.0095765291 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.360 sec + +One electron gradient .... 0.027 sec ( 1.2%) +RI-J Coulomb gradient .... 0.184 sec ( 7.8%) +COSX gradient .... 1.151 sec ( 48.8%) +XC gradient .... 0.798 sec ( 33.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.526375652 Eh +Current gradient norm .... 0.013587872 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.016955229 0.049043310 0.165447278 0.198632273 0.214488198 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.01695523 and components: + 1. 0.36073561 + 2. -0.43974570 + 3. -0.11586668 + 4. -0.02624741 + 5. -0.01266888 + 6. 0.00344875 + 7. -0.23008498 + 8. -0.05761957 + 9. -0.16940009 + 10. 0.58966006 + 11. -0.08837287 + 12. -0.06184814 + 13. 0.04386212 + 14. 0.02969908 + 15. 0.19238014 + 16. 0.26595079 + 17. 0.15984981 + 18. 0.13030370 + 19. 0.25463859 + +Lambda that maximizes along the TS mode: 0.00014119 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00027659 step = 0.00027659 +In cycle 2: lambdaN = -0.00027659 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00027659 +The final length of the internal step .... 0.0987 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0226378189 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0330420913 RMS(Int)= 0.0224575213 + Iter 1: RMS(Cart)= 0.0004781302 RMS(Int)= 0.0005582691 + Iter 2: RMS(Cart)= 0.0000189181 RMS(Int)= 0.0000167927 + Iter 3: RMS(Cart)= 0.0000007546 RMS(Int)= 0.0000008808 + Iter 4: RMS(Cart)= 0.0000000327 RMS(Int)= 0.0000000300 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001615758 0.0000050000 NO + RMS gradient 0.0019521304 0.0001000000 NO + MAX gradient 0.0049013276 0.0003000000 NO + RMS step 0.0226378189 0.0020000000 NO + MAX step 0.0647786296 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0177 Max(Angles) 3.71 + Max(Dihed) 1.75 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.0279 0.003731 0.0092 2.0371 0.36 + 2. B(O 2,C 0) 2.4392 -0.004901 -0.0177 2.4215 0.44 + 3. B(H 3,C 0) 1.1107 0.000612 -0.0071 1.1036 + 4. B(H 4,C 0) 1.0914 -0.000162 -0.0012 1.0903 + 5. B(H 5,C 0) 1.0958 -0.000080 -0.0011 1.0947 + 6. B(H 6,O 2) 0.9732 -0.000183 0.0002 0.9734 + 7. A(Cl 1,C 0,H 3) 119.66 0.001696 -1.60 118.06 + 8. A(Cl 1,C 0,H 4) 101.99 -0.001096 0.01 102.00 + 9. A(O 2,C 0,H 4) 87.14 0.000851 -1.22 85.91 + 10. A(O 2,C 0,H 3) 39.20 -0.002052 3.71 42.92 0.59 + 11. A(Cl 1,C 0,H 5) 100.01 -0.001001 -0.16 99.85 + 12. A(O 2,C 0,H 5) 94.68 0.002206 -0.93 93.75 + 13. A(H 3,C 0,H 5) 110.45 -0.000160 0.23 110.68 + 14. A(H 4,C 0,H 5) 111.62 -0.000752 0.19 111.81 + 15. A(H 3,C 0,H 4) 112.31 0.000985 -0.02 112.30 + 16. A(C 0,O 2,H 6) 95.71 0.001866 0.90 96.60 0.27 + 17. D(H 6,O 2,C 0,H 4) 86.43 -0.002999 1.75 88.19 + 18. D(H 6,O 2,C 0,H 5) -25.04 -0.002255 1.40 -23.65 + 19. D(H 6,O 2,C 0,H 3) -142.06 -0.000138 1.42 -140.63 0.25 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 35 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.174347 1.099180 -0.114914 + Cl -5.200243 1.251798 0.034539 + O -0.829392 1.692022 0.000545 + H -2.574139 2.021156 -0.026863 + H -2.941911 0.368386 0.660064 + H -3.089938 0.673072 -1.119747 + H -0.517201 1.041746 -0.653054 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -5.998646 2.077149 -0.217156 + 1 Cl 17.0000 0 35.453 -9.827034 2.365556 0.065269 + 2 O 8.0000 0 15.999 -1.567324 3.197459 0.001030 + 3 H 1.0000 0 1.008 -4.864419 3.819431 -0.050764 + 4 H 1.0000 0 1.008 -5.559406 0.696149 1.247340 + 5 H 1.0000 0 1.008 -5.839136 1.271921 -2.116014 + 6 H 1.0000 0 1.008 -0.977368 1.968615 -1.234093 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.037126146358 0.00000000 0.00000000 + O 1 2 0 2.421488053994 160.25668336 0.00000000 + H 1 2 3 1.103649051289 118.19030969 347.20757570 + H 1 2 4 1.090264270496 102.12735577 124.37629459 + H 1 2 5 1.094706333952 99.97302504 115.29938155 + H 3 1 2 0.973403832769 96.60447711 202.50538849 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.849610516867 0.00000000 0.00000000 + O 1 2 0 4.575949258611 160.25668336 0.00000000 + H 1 2 3 2.085594454898 118.19030969 347.20757570 + H 1 2 4 2.060300884838 102.12735577 124.37629459 + H 1 2 5 2.068695168238 99.97302504 115.29938155 + H 3 1 2 1.839466661643 96.60447711 202.50538849 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 502 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1533 + la=0 lb=0: 162 shell pairs + la=1 lb=0: 190 shell pairs + la=1 lb=1: 62 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 31 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.057421930101 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.318e-02 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32653 +Total number of batches ... 514 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4665 +Time for grid setup = 0.278 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4129 +Total number of batches ... 69 +Average number of points per batch ... 59 +Average number of grid points per atom ... 590 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8879 +Total number of batches ... 141 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1268 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20139 +Total number of batches ... 320 +Average number of points per batch ... 62 +Average number of grid points per atom ... 2877 +UseSFitting ... on + +Time for X-Grid setup = 0.259 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5259733108 0.000000000000 0.00370405 0.00023040 0.0084698 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -575.52613661 -0.0001633012 0.001063 0.001063 0.012937 0.000802 + *** Restarting incremental Fock matrix formation *** + 2 -575.52659419 -0.0004575803 0.000982 0.002952 0.007898 0.000386 + 3 -575.52661805 -0.0000238590 0.000915 0.005370 0.004442 0.000276 + 4 -575.52661036 0.0000076914 0.001237 0.003356 0.003115 0.000188 + 5 -575.52662606 -0.0000157041 0.000047 0.000080 0.000158 0.000009 + 6 -575.52662610 -0.0000000321 0.000036 0.000058 0.000080 0.000004 + 7 -575.52662611 -0.0000000159 0.000016 0.000026 0.000034 0.000002 + 8 -575.52662611 -0.0000000003 0.000009 0.000009 0.000016 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Old exchange energy = -8.505838766 Eh +New exchange energy = -8.505827275 Eh +Exchange energy change after final integration = 0.000011491 Eh +Total energy after final integration = -575.526614623 Eh +Final COS-X integration done in = 0.839 sec +Total Energy : -575.52661462 Eh -15660.87537 eV + Last Energy change ... -1.6831e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.5527e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 7 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.526614623221 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.1 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.006686806 0.002718173 0.002283099 + 2 Cl : -0.003093622 -0.000531614 0.000107901 + 3 O : -0.005232803 0.001653165 -0.002332062 + 4 H : 0.002733528 -0.000971010 -0.000596013 + 5 H : -0.000734005 -0.001738931 -0.001564254 + 6 H : -0.001522773 0.000230875 -0.000246261 + 7 H : 0.001083436 -0.001449472 0.002257658 + +Difference to translation invariance: + : -0.0000794326 -0.0000888139 -0.0000899323 + +Difference to rotation invariance: + : -0.0002504843 -0.0005547758 0.0008219062 + +Norm of the cartesian gradient ... 0.0113277204 +RMS gradient ... 0.0024719112 +MAX gradient ... 0.0066868063 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.345 sec + +One electron gradient .... 0.028 sec ( 1.2%) +RI-J Coulomb gradient .... 0.195 sec ( 8.3%) +COSX gradient .... 1.110 sec ( 47.3%) +XC gradient .... 0.829 sec ( 35.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.526614623 Eh +Current gradient norm .... 0.011327720 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.022007834 0.047475066 0.150332566 0.198568140 0.214515589 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.02200783 and components: + 1. 0.20495820 + 2. -0.33755320 + 3. -0.13454062 + 4. -0.02415048 + 5. -0.02220468 + 6. 0.00521892 + 7. -0.27177094 + 8. -0.00050525 + 9. -0.24946344 + 10. 0.64545581 + 11. -0.02908204 + 12. -0.15832724 + 13. 0.08933922 + 14. 0.08757797 + 15. 0.11325810 + 16. 0.17447204 + 17. 0.30035121 + 18. 0.22556347 + 19. 0.21498385 + +Lambda that maximizes along the TS mode: 0.00045677 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00028201 step = 0.00028201 +In cycle 2: lambdaN = -0.00028201 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00028201 +The final length of the internal step .... 0.1488 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0341307085 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0453567310 RMS(Int)= 0.0340147636 + Iter 1: RMS(Cart)= 0.0010762890 RMS(Int)= 0.0011671395 + Iter 2: RMS(Cart)= 0.0000617114 RMS(Int)= 0.0000559582 + Iter 3: RMS(Cart)= 0.0000037707 RMS(Int)= 0.0000040112 + Iter 4: RMS(Cart)= 0.0000002318 RMS(Int)= 0.0000002369 + Iter 5: RMS(Cart)= 0.0000000159 RMS(Int)= 0.0000000154 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0002389713 0.0000050000 NO + RMS gradient 0.0019699525 0.0001000000 NO + MAX gradient 0.0039891705 0.0003000000 NO + RMS step 0.0341307085 0.0020000000 NO + MAX step 0.0863032843 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0318 Max(Angles) 4.94 + Max(Dihed) 1.95 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.0371 0.003036 -0.0266 2.0105 + 2. B(O 2,C 0) 2.4215 -0.003948 0.0318 2.4533 0.34 + 3. B(H 3,C 0) 1.1036 0.000649 0.0098 1.1135 + 4. B(H 4,C 0) 1.0903 -0.000101 0.0021 1.0924 + 5. B(H 5,C 0) 1.0947 -0.000000 0.0012 1.0959 + 6. B(H 6,O 2) 0.9734 -0.000200 -0.0003 0.9731 + 7. A(Cl 1,C 0,H 3) 118.19 0.002128 2.01 120.20 0.27 + 8. A(Cl 1,C 0,H 4) 102.13 -0.000694 0.35 102.47 + 9. A(O 2,C 0,H 4) 85.63 0.001293 1.78 87.40 + 10. A(O 2,C 0,H 3) 42.69 -0.003989 -4.94 37.75 0.65 + 11. A(Cl 1,C 0,H 5) 99.97 -0.000635 0.60 100.58 + 12. A(O 2,C 0,H 5) 93.69 0.002738 0.63 94.32 + 13. A(H 3,C 0,H 5) 110.88 -0.000455 -0.79 110.10 + 14. A(H 4,C 0,H 5) 112.03 -0.001102 -0.67 111.36 + 15. A(H 3,C 0,H 4) 112.79 0.000561 -2.19 110.60 + 16. A(C 0,O 2,H 6) 96.60 0.001543 -2.16 94.45 + 17. D(H 6,O 2,C 0,H 4) 88.26 -0.003165 -1.68 86.58 0.30 + 18. D(H 6,O 2,C 0,H 5) -23.58 -0.001955 -1.29 -24.87 + 19. D(H 6,O 2,C 0,H 3) -140.77 0.000065 -1.95 -142.71 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 36 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.188864 1.083024 -0.117595 + Cl -5.183085 1.287979 0.035144 + O -0.828044 1.740547 -0.004802 + H -2.524055 1.971548 -0.026125 + H -2.965464 0.346531 0.657602 + H -3.105709 0.649364 -1.120622 + H -0.531949 1.068369 -0.643032 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.026080 2.046618 -0.222222 + 1 Cl 17.0000 0 35.453 -9.794611 2.433927 0.066413 + 2 O 8.0000 0 15.999 -1.564776 3.289157 -0.009074 + 3 H 1.0000 0 1.008 -4.769773 3.725686 -0.049369 + 4 H 1.0000 0 1.008 -5.603914 0.654848 1.242687 + 5 H 1.0000 0 1.008 -5.868940 1.227120 -2.117669 + 6 H 1.0000 0 1.008 -1.005239 2.018924 -1.215155 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.010535287008 0.00000000 0.00000000 + O 1 2 0 2.453270005218 157.47197744 0.00000000 + H 1 2 3 1.113469162057 120.30673573 350.34565003 + H 1 2 4 1.092364288842 102.57221978 123.69353957 + H 1 2 5 1.095919067533 100.66868976 115.14064541 + H 3 1 2 0.973053954362 94.44628605 203.43841109 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.799361075031 0.00000000 0.00000000 + O 1 2 0 4.636008442425 157.47197744 0.00000000 + H 1 2 3 2.104151774855 120.30673573 350.34565003 + H 1 2 4 2.064269344387 102.57221978 123.69353957 + H 1 2 5 2.070986902580 100.66868976 115.14064541 + H 3 1 2 1.838805487273 94.44628605 203.43841109 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 503 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1533 + la=0 lb=0: 162 shell pairs + la=1 lb=0: 190 shell pairs + la=1 lb=1: 63 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 31 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.377986531615 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.286e-02 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32653 +Total number of batches ... 513 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4665 +Time for grid setup = 0.259 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4127 +Total number of batches ... 69 +Average number of points per batch ... 59 +Average number of grid points per atom ... 590 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8868 +Total number of batches ... 141 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1267 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20139 +Total number of batches ... 318 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2877 +UseSFitting ... on + +Time for X-Grid setup = 0.247 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5252437689 0.000000000000 0.00568050 0.00034258 0.0112194 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -575.52559496 -0.0003511863 0.001769 0.001769 0.020283 0.001210 + *** Restarting incremental Fock matrix formation *** + 2 -575.52659641 -0.0010014518 0.001306 0.004605 0.011751 0.000566 + 3 -575.52666458 -0.0000681704 0.000368 0.001305 0.003692 0.000178 + 4 -575.52666467 -0.0000000975 0.000716 0.000795 0.000932 0.000051 + 5 -575.52666801 -0.0000033382 0.000092 0.000581 0.000419 0.000029 + 6 -575.52666785 0.0000001603 0.000182 0.000399 0.000350 0.000020 + 7 -575.52666815 -0.0000002960 0.000031 0.000060 0.000220 0.000010 + 8 -575.52666815 -0.0000000047 0.000028 0.000033 0.000086 0.000005 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Old exchange energy = -8.506824420 Eh +New exchange energy = -8.506824916 Eh +Exchange energy change after final integration = -0.000000496 Eh +Total energy after final integration = -575.526668665 Eh +Final COS-X integration done in = 0.889 sec +Total Energy : -575.52666867 Eh -15660.87684 eV + Last Energy change ... -1.5901e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.3808e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 7 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.526668665374 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.1 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.009892102 0.002579949 0.000794933 + 2 Cl : -0.003536498 -0.000240116 0.000151446 + 3 O : -0.006548639 0.000241037 -0.003063622 + 4 H : 0.000581729 -0.001001906 0.000686128 + 5 H : -0.000370591 -0.000802047 -0.000977585 + 6 H : -0.001379332 0.000641278 -0.000136703 + 7 H : 0.001318184 -0.001448356 0.002449358 + +Difference to translation invariance: + : -0.0000430451 -0.0000301604 -0.0000960437 + +Difference to rotation invariance: + : -0.0002510313 -0.0006097022 0.0004018396 + +Norm of the cartesian gradient ... 0.0136298992 +RMS gradient ... 0.0029742878 +MAX gradient ... 0.0098921018 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.289 sec + +One electron gradient .... 0.026 sec ( 1.2%) +RI-J Coulomb gradient .... 0.175 sec ( 7.6%) +COSX gradient .... 1.071 sec ( 46.8%) +XC gradient .... 0.822 sec ( 35.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.526668665 Eh +Current gradient norm .... 0.013629899 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.022597634 0.046534585 0.143028599 0.198557780 0.214550561 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.02259763 and components: + 1. 0.30582524 + 2. -0.41810800 + 3. -0.13284975 + 4. -0.02590345 + 5. -0.01808760 + 6. 0.00344804 + 7. -0.24062962 + 8. -0.03749990 + 9. -0.21514466 + 10. 0.62741963 + 11. -0.06709250 + 12. -0.11456790 + 13. 0.06979637 + 14. 0.06265108 + 15. 0.14434167 + 16. 0.23616823 + 17. 0.20905850 + 18. 0.14630051 + 19. 0.21354836 + +Lambda that maximizes along the TS mode: 0.00012756 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00025538 step = 0.00025538 +In cycle 2: lambdaN = -0.00025538 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00025538 +The final length of the internal step .... 0.0847 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0194375199 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0297505158 RMS(Int)= 0.0193342199 + Iter 1: RMS(Cart)= 0.0003757913 RMS(Int)= 0.0004385353 + Iter 2: RMS(Cart)= 0.0000123301 RMS(Int)= 0.0000115330 + Iter 3: RMS(Cart)= 0.0000004284 RMS(Int)= 0.0000005061 + Iter 4: RMS(Cart)= 0.0000000163 RMS(Int)= 0.0000000148 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000540422 0.0000050000 NO + RMS gradient 0.0018111264 0.0001000000 NO + MAX gradient 0.0053745635 0.0003000000 NO + RMS step 0.0194375199 0.0020000000 NO + MAX step 0.0551775615 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0112 Max(Angles) 3.16 + Max(Dihed) 1.84 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.0105 0.003491 0.0026 2.0131 0.31 + 2. B(O 2,C 0) 2.4533 -0.005375 -0.0112 2.4421 0.42 + 3. B(H 3,C 0) 1.1135 -0.000385 -0.0054 1.1080 + 4. B(H 4,C 0) 1.0924 -0.000221 -0.0009 1.0915 + 5. B(H 5,C 0) 1.0959 -0.000250 -0.0011 1.0948 + 6. B(H 6,O 2) 0.9731 -0.000203 0.0003 0.9733 + 7. A(Cl 1,C 0,H 3) 120.31 0.001326 -1.41 118.90 + 8. A(Cl 1,C 0,H 4) 102.57 -0.000855 0.18 102.75 + 9. A(O 2,C 0,H 4) 87.21 0.000244 -1.23 85.98 + 10. A(O 2,C 0,H 3) 37.61 -0.001090 3.16 40.77 0.63 + 11. A(Cl 1,C 0,H 5) 100.67 -0.000848 0.06 100.72 + 12. A(O 2,C 0,H 5) 94.31 0.001453 -1.08 93.23 + 13. A(H 3,C 0,H 5) 110.22 0.000228 0.29 110.51 + 14. A(H 4,C 0,H 5) 111.54 -0.000232 0.28 111.82 + 15. A(H 3,C 0,H 4) 110.95 0.000207 -0.25 110.71 + 16. A(C 0,O 2,H 6) 94.45 0.001864 0.39 94.84 + 17. D(H 6,O 2,C 0,H 4) 86.62 -0.002319 1.84 88.46 + 18. D(H 6,O 2,C 0,H 5) -24.79 -0.002068 1.42 -23.37 + 19. D(H 6,O 2,C 0,H 3) -142.84 -0.001049 1.09 -141.75 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 37 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.185173 1.091254 -0.115734 + Cl -5.185531 1.267032 0.026539 + O -0.825542 1.710139 -0.001438 + H -2.557773 1.999054 -0.015786 + H -2.949408 0.364398 0.663669 + H -3.087423 0.662883 -1.118487 + H -0.536320 1.052601 -0.658193 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.019104 2.062171 -0.218705 + 1 Cl 17.0000 0 35.453 -9.799234 2.394343 0.050152 + 2 O 8.0000 0 15.999 -1.560048 3.231694 -0.002717 + 3 H 1.0000 0 1.008 -4.833490 3.777664 -0.029832 + 4 H 1.0000 0 1.008 -5.573574 0.688612 1.254152 + 5 H 1.0000 0 1.008 -5.834384 1.252667 -2.113634 + 6 H 1.0000 0 1.008 -1.013497 1.989128 -1.243805 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 2.013100231677 0.00000000 0.00000000 + O 1 2 0 2.442118097936 159.17518575 0.00000000 + H 1 2 3 1.108025415209 118.99512666 349.64429132 + H 1 2 4 1.091500127482 102.84498650 123.17490957 + H 1 2 5 1.094792472300 100.81382749 115.73958045 + H 3 1 2 0.973310034173 94.83764406 204.19552466 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.804208118003 0.00000000 0.00000000 + O 1 2 0 4.614934391792 159.17518575 0.00000000 + H 1 2 3 2.093864584169 118.99512666 349.64429132 + H 1 2 4 2.062636316081 102.84498650 123.17490957 + H 1 2 5 2.068857946125 100.81382749 115.73958045 + H 3 1 2 1.839289407984 94.83764406 204.19552466 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 502 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1533 + la=0 lb=0: 162 shell pairs + la=1 lb=0: 190 shell pairs + la=1 lb=1: 62 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 31 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.379171652158 Eh + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.296e-02 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32655 +Total number of batches ... 514 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4665 +Time for grid setup = 0.268 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4127 +Total number of batches ... 69 +Average number of points per batch ... 59 +Average number of grid points per atom ... 590 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8871 +Total number of batches ... 141 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1267 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20140 +Total number of batches ... 320 +Average number of points per batch ... 62 +Average number of grid points per atom ... 2877 +UseSFitting ... on + +Time for X-Grid setup = 0.264 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5263375810 0.000000000000 0.00307796 0.00020629 0.0076785 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -575.52647021 -0.0001326298 0.001014 0.001014 0.010576 0.000707 + *** Restarting incremental Fock matrix formation *** + 2 -575.52683728 -0.0003670678 0.000888 0.002657 0.006489 0.000327 + 3 -575.52685364 -0.0000163620 0.000899 0.004652 0.003947 0.000239 + 4 -575.52685162 0.0000020217 0.000946 0.002736 0.002745 0.000160 + 5 -575.52686161 -0.0000099939 0.000055 0.000107 0.000192 0.000010 + 6 -575.52686163 -0.0000000160 0.000067 0.000090 0.000117 0.000006 + 7 -575.52686167 -0.0000000437 0.000017 0.000026 0.000045 0.000002 + 8 -575.52686167 -0.0000000024 0.000010 0.000008 0.000022 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Old exchange energy = -8.506771700 Eh +New exchange energy = -8.506765423 Eh +Exchange energy change after final integration = 0.000006277 Eh +Total energy after final integration = -575.526855399 Eh +Final COS-X integration done in = 1.025 sec +Total Energy : -575.52685540 Eh -15660.88192 eV + Last Energy change ... -1.0597e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.8850e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 8 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.526855398722 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.1 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.007000840 0.001876716 0.000209968 + 2 Cl : -0.002588776 -0.000313317 0.000065947 + 3 O : -0.005769503 0.001038070 -0.002789765 + 4 H : 0.001803300 -0.000803099 0.001055451 + 5 H : -0.000224242 -0.000752027 -0.000832987 + 6 H : -0.001371108 0.000418381 -0.000088588 + 7 H : 0.001100553 -0.001527445 0.002295548 + +Difference to translation invariance: + : -0.0000489354 -0.0000627208 -0.0000844251 + +Difference to rotation invariance: + : -0.0002234344 -0.0006248002 0.0006122995 + +Norm of the cartesian gradient ... 0.0108961890 +RMS gradient ... 0.0023777434 +MAX gradient ... 0.0070008397 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.396 sec + +One electron gradient .... 0.033 sec ( 1.4%) +RI-J Coulomb gradient .... 0.181 sec ( 7.6%) +COSX gradient .... 1.146 sec ( 47.8%) +XC gradient .... 0.840 sec ( 35.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.526855399 Eh +Current gradient norm .... 0.010896189 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.019773076 0.043585494 0.124738968 0.198596702 0.214525550 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.01977308 and components: + 1. 0.15135284 + 2. -0.26142040 + 3. -0.15431147 + 4. -0.02382904 + 5. -0.02383202 + 6. 0.00606271 + 7. -0.27884518 + 8. 0.01461203 + 9. -0.26644451 + 10. 0.65609208 + 11. -0.00992925 + 12. -0.19215649 + 13. 0.09679501 + 14. 0.10063717 + 15. 0.10564396 + 16. 0.12583714 + 17. 0.33558098 + 18. 0.24936059 + 19. 0.21456636 + +Lambda that maximizes along the TS mode: 0.00027159 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00023638 step = 0.00023638 +In cycle 2: lambdaN = -0.00023638 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00023638 +The final length of the internal step .... 0.1243 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0285225418 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0398989832 RMS(Int)= 0.0284301368 + Iter 1: RMS(Cart)= 0.0007875078 RMS(Int)= 0.0008905127 + Iter 2: RMS(Cart)= 0.0000412706 RMS(Int)= 0.0000372009 + Iter 3: RMS(Cart)= 0.0000021795 RMS(Int)= 0.0000023769 + Iter 4: RMS(Cart)= 0.0000001197 RMS(Int)= 0.0000001206 + Iter 5: RMS(Cart)= 0.0000000071 RMS(Int)= 0.0000000070 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001867333 0.0000050000 NO + RMS gradient 0.0016703892 0.0001000000 NO + MAX gradient 0.0046458335 0.0003000000 NO + RMS step 0.0285225418 0.0020000000 NO + MAX step 0.0752959211 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0247 Max(Angles) 4.31 + Max(Dihed) 1.49 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 2.0131 0.002545 -0.0212 1.9919 + 2. B(O 2,C 0) 2.4421 -0.004646 0.0247 2.4668 0.26 + 3. B(H 3,C 0) 1.1080 0.000474 0.0095 1.1175 + 4. B(H 4,C 0) 1.0915 -0.000138 0.0018 1.0933 + 5. B(H 5,C 0) 1.0948 -0.000224 0.0012 1.0960 + 6. B(H 6,O 2) 0.9733 -0.000185 -0.0003 0.9730 + 7. A(Cl 1,C 0,H 3) 119.00 0.001405 1.77 120.76 0.28 + 8. A(Cl 1,C 0,H 4) 102.84 -0.000527 0.31 103.15 + 9. A(O 2,C 0,H 4) 85.79 0.000669 1.52 87.32 0.27 + 10. A(O 2,C 0,H 3) 40.63 -0.002494 -4.31 36.31 0.66 + 11. A(Cl 1,C 0,H 5) 100.81 -0.000552 0.50 101.32 + 12. A(O 2,C 0,H 5) 93.20 0.001840 0.63 93.82 + 13. A(H 3,C 0,H 5) 110.65 0.000255 -0.82 109.83 + 14. A(H 4,C 0,H 5) 111.97 -0.000311 -0.74 111.24 + 15. A(H 3,C 0,H 4) 111.03 -0.000349 -1.72 109.31 + 16. A(C 0,O 2,H 6) 94.84 0.001479 -1.73 93.10 + 17. D(H 6,O 2,C 0,H 4) 88.50 -0.002188 -1.49 87.01 0.34 + 18. D(H 6,O 2,C 0,H 5) -23.32 -0.001792 -0.99 -24.31 + 19. D(H 6,O 2,C 0,H 3) -141.83 -0.001245 -1.43 -143.26 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 38 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.196980 1.077855 -0.117855 + Cl -5.171122 1.299263 0.028233 + O -0.826703 1.751735 -0.004962 + H -2.512827 1.955806 -0.018207 + H -2.968938 0.344615 0.660387 + H -3.101321 0.641522 -1.118713 + H -0.549279 1.076564 -0.648313 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.041416 2.036850 -0.222713 + 1 Cl 17.0000 0 35.453 -9.772005 2.455251 0.053353 + 2 O 8.0000 0 15.999 -1.562243 3.310300 -0.009376 + 3 H 1.0000 0 1.008 -4.748555 3.695939 -0.034406 + 4 H 1.0000 0 1.008 -5.610481 0.651228 1.247950 + 5 H 1.0000 0 1.008 -5.860647 1.212300 -2.114062 + 6 H 1.0000 0 1.008 -1.037986 2.034411 -1.225135 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 1.991883850798 0.00000000 0.00000000 + O 1 2 0 2.466793666404 156.72126967 0.00000000 + H 1 2 3 1.117494563327 120.85713938 351.83527988 + H 1 2 4 1.093299262697 103.24200880 122.84533868 + H 1 2 5 1.096017766962 101.40406511 115.45506393 + H 3 1 2 0.972996399958 93.10380847 204.71644704 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.764114968588 0.00000000 0.00000000 + O 1 2 0 4.661564458395 156.72126967 0.00000000 + H 1 2 3 2.111758680834 120.85713938 351.83527988 + H 1 2 4 2.066036188915 103.24200880 122.84533868 + H 1 2 5 2.071173417470 101.40406511 115.45506393 + H 3 1 2 1.838696725212 93.10380847 204.71644704 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 505 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1533 + la=0 lb=0: 162 shell pairs + la=1 lb=0: 190 shell pairs + la=1 lb=1: 64 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 32 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.658482668135 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.267e-02 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32658 +Total number of batches ... 514 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4665 +Time for grid setup = 0.273 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4127 +Total number of batches ... 69 +Average number of points per batch ... 59 +Average number of grid points per atom ... 590 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8866 +Total number of batches ... 140 +Average number of points per batch ... 63 +Average number of grid points per atom ... 1267 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20140 +Total number of batches ... 319 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2877 +UseSFitting ... on + +Time for X-Grid setup = 0.248 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5259106382 0.000000000000 0.00507870 0.00029996 0.0099222 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -575.52617747 -0.0002668292 0.001555 0.001555 0.017906 0.001061 + *** Restarting incremental Fock matrix formation *** + 2 -575.52693873 -0.0007612617 0.001215 0.003889 0.010361 0.000498 + 3 -575.52699119 -0.0000524621 0.000283 0.002250 0.002788 0.000147 + 4 -575.52699066 0.0000005312 0.000492 0.001229 0.001246 0.000070 + 5 -575.52699343 -0.0000027731 0.000135 0.000332 0.000872 0.000047 + 6 -575.52699329 0.0000001459 0.000238 0.000270 0.000312 0.000020 + 7 -575.52699376 -0.0000004707 0.000033 0.000048 0.000176 0.000008 + 8 -575.52699376 -0.0000000054 0.000021 0.000026 0.000071 0.000004 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Old exchange energy = -8.507594618 Eh +New exchange energy = -8.507596912 Eh +Exchange energy change after final integration = -0.000002294 Eh +Total energy after final integration = -575.526996066 Eh +Final COS-X integration done in = 1.062 sec +Total Energy : -575.52699607 Eh -15660.88575 eV + Last Energy change ... -9.3117e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.5527e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 8 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.526996066340 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.3 sec) +COSX-gradient ... done ( 1.3 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.009326465 0.002107808 -0.000571647 + 2 Cl : -0.003043788 -0.000060819 0.000113707 + 3 O : -0.006793113 -0.000223060 -0.003364357 + 4 H : -0.000056248 -0.000993506 0.001832021 + 5 H : 0.000254787 -0.000121836 -0.000571368 + 6 H : -0.001035656 0.000768923 0.000037305 + 7 H : 0.001333218 -0.001480967 0.002433079 + +Difference to translation invariance: + : -0.0000143356 -0.0000034576 -0.0000912600 + +Difference to rotation invariance: + : -0.0002285392 -0.0006602800 0.0001898372 + +Norm of the cartesian gradient ... 0.0132233683 +RMS gradient ... 0.0028855755 +MAX gradient ... 0.0093264654 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.758 sec + +One electron gradient .... 0.047 sec ( 1.7%) +RI-J Coulomb gradient .... 0.257 sec ( 9.3%) +COSX gradient .... 1.284 sec ( 46.6%) +XC gradient .... 0.908 sec ( 32.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.526996066 Eh +Current gradient norm .... 0.013223368 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.024283091 0.041445995 0.116890280 0.198577919 0.214545737 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.02428309 and components: + 1. 0.28067276 + 2. -0.39180449 + 3. -0.15289516 + 4. -0.02612537 + 5. -0.02060052 + 6. 0.00353590 + 7. -0.23846794 + 8. -0.02586410 + 9. -0.24095372 + 10. 0.64931701 + 11. -0.05439992 + 12. -0.15243552 + 13. 0.07531552 + 14. 0.07327961 + 15. 0.12539063 + 16. 0.21569429 + 17. 0.21846088 + 18. 0.14298636 + 19. 0.19583960 + +Lambda that maximizes along the TS mode: 0.00023377 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00026708 step = 0.00026708 +In cycle 2: lambdaN = -0.00026708 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00026708 +The final length of the internal step .... 0.1082 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0248160820 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0391076138 RMS(Int)= 0.0247612667 + Iter 1: RMS(Cart)= 0.0006438617 RMS(Int)= 0.0007469926 + Iter 2: RMS(Cart)= 0.0000272819 RMS(Int)= 0.0000253799 + Iter 3: RMS(Cart)= 0.0000012499 RMS(Int)= 0.0000014591 + Iter 4: RMS(Cart)= 0.0000000613 RMS(Int)= 0.0000000559 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001406676 0.0000050000 NO + RMS gradient 0.0017612465 0.0001000000 NO + MAX gradient 0.0057544619 0.0003000000 NO + RMS step 0.0248160820 0.0020000000 NO + MAX step 0.0704917157 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0122 Max(Angles) 4.04 + Max(Dihed) 2.36 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 1.9919 0.003018 0.0032 1.9951 0.28 + 2. B(O 2,C 0) 2.4668 -0.005754 -0.0122 2.4545 0.39 + 3. B(H 3,C 0) 1.1175 -0.000647 -0.0081 1.1093 + 4. B(H 4,C 0) 1.0933 -0.000262 -0.0012 1.0921 + 5. B(H 5,C 0) 1.0960 -0.000447 -0.0014 1.0946 + 6. B(H 6,O 2) 0.9730 -0.000195 0.0003 0.9733 + 7. A(Cl 1,C 0,H 3) 120.86 0.000884 -1.73 119.13 + 8. A(Cl 1,C 0,H 4) 103.24 -0.000530 0.25 103.49 + 9. A(O 2,C 0,H 4) 87.15 -0.000448 -1.67 85.47 + 10. A(O 2,C 0,H 3) 36.20 -0.000059 4.04 40.24 0.65 + 11. A(Cl 1,C 0,H 5) 101.40 -0.000598 0.11 101.51 + 12. A(O 2,C 0,H 5) 93.82 0.000652 -1.49 92.33 + 13. A(H 3,C 0,H 5) 109.92 0.000561 0.40 110.32 + 14. A(H 4,C 0,H 5) 111.40 0.000165 0.42 111.82 + 15. A(H 3,C 0,H 4) 109.62 -0.000520 -0.07 109.54 + 16. A(C 0,O 2,H 6) 93.10 0.001832 0.37 93.48 + 17. D(H 6,O 2,C 0,H 4) 87.04 -0.001716 2.36 89.40 + 18. D(H 6,O 2,C 0,H 5) -24.23 -0.001840 1.80 -22.43 + 19. D(H 6,O 2,C 0,H 3) -143.37 -0.001910 1.42 -141.95 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 39 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.192495 1.088799 -0.115014 + Cl -5.174853 1.271038 0.017057 + O -0.821213 1.712330 -0.000804 + H -2.557352 1.991635 -0.004846 + H -2.948726 0.367581 0.668052 + H -3.077238 0.660339 -1.115680 + H -0.555293 1.055637 -0.668195 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.032941 2.057533 -0.217345 + 1 Cl 17.0000 0 35.453 -9.779055 2.401913 0.032234 + 2 O 8.0000 0 15.999 -1.551868 3.235834 -0.001520 + 3 H 1.0000 0 1.008 -4.832695 3.763645 -0.009158 + 4 H 1.0000 0 1.008 -5.572284 0.694628 1.262436 + 5 H 1.0000 0 1.008 -5.815137 1.247860 -2.108330 + 6 H 1.0000 0 1.008 -1.049351 1.994865 -1.262705 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 1.995093589095 0.00000000 0.00000000 + O 1 2 0 2.454548782567 159.00719734 0.00000000 + H 1 2 3 1.109349286678 119.20714183 351.04979829 + H 1 2 4 1.092140890584 103.57009634 122.26340607 + H 1 2 5 1.094621008825 101.58909528 116.21186376 + H 3 1 2 0.973328639604 93.47674663 205.83030925 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.770180494932 0.00000000 0.00000000 + O 1 2 0 4.638424981401 159.00719734 0.00000000 + H 1 2 3 2.096366338682 119.20714183 351.04979829 + H 1 2 4 2.063847182861 103.57009634 122.26340607 + H 1 2 5 2.068533927116 101.58909528 116.21186376 + H 3 1 2 1.839324567153 93.47674663 205.83030925 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 504 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1533 + la=0 lb=0: 162 shell pairs + la=1 lb=0: 190 shell pairs + la=1 lb=1: 64 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 31 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.637996211347 Eh + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.281e-02 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.002 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32664 +Total number of batches ... 514 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4666 +Time for grid setup = 0.218 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4126 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 589 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8871 +Total number of batches ... 141 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1267 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20145 +Total number of batches ... 320 +Average number of points per batch ... 62 +Average number of grid points per atom ... 2878 +UseSFitting ... on + +Time for X-Grid setup = 0.208 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5262124118 0.000000000000 0.00396978 0.00027332 0.0100359 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -575.52644591 -0.0002335022 0.001350 0.001350 0.013445 0.000933 + *** Restarting incremental Fock matrix formation *** + 2 -575.52708860 -0.0006426839 0.001215 0.003652 0.008574 0.000435 + 3 -575.52711452 -0.0000259227 0.001262 0.006095 0.005220 0.000315 + 4 -575.52711664 -0.0000021187 0.001113 0.003459 0.003593 0.000206 + 5 -575.52713149 -0.0000148465 0.000098 0.000250 0.000370 0.000019 + 6 -575.52713150 -0.0000000131 0.000147 0.000180 0.000204 0.000012 + 7 -575.52713166 -0.0000001611 0.000019 0.000026 0.000049 0.000003 + 8 -575.52713166 -0.0000000050 0.000014 0.000008 0.000018 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Old exchange energy = -8.507514416 Eh +New exchange energy = -8.507508154 Eh +Exchange energy change after final integration = 0.000006262 Eh +Total energy after final integration = -575.527125405 Eh +Final COS-X integration done in = 0.707 sec +Total Energy : -575.52712541 Eh -15660.88927 eV + Last Energy change ... -2.0960e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.527125405015 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.1 sec) +COSX-gradient ... done ( 0.9 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.005958053 0.001491577 -0.001166115 + 2 Cl : -0.001861361 -0.000191893 0.000009076 + 3 O : -0.005725849 0.000821897 -0.002991787 + 4 H : 0.001323833 -0.001001451 0.002167095 + 5 H : 0.000320216 -0.000072672 -0.000403869 + 6 H : -0.001045692 0.000491754 0.000063814 + 7 H : 0.001015217 -0.001591040 0.002256190 + +Difference to translation invariance: + : -0.0000155828 -0.0000518268 -0.0000655962 + +Difference to rotation invariance: + : -0.0001604249 -0.0006595283 0.0004716738 + +Norm of the cartesian gradient ... 0.0101346313 +RMS gradient ... 0.0022115579 +MAX gradient ... 0.0059580532 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.852 sec + +One electron gradient .... 0.017 sec ( 0.9%) +RI-J Coulomb gradient .... 0.146 sec ( 7.9%) +COSX gradient .... 0.877 sec ( 47.3%) +XC gradient .... 0.657 sec ( 35.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.527125405 Eh +Current gradient norm .... 0.010134631 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.020361939 0.038425406 0.106206670 0.198597474 0.214503222 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.02036194 and components: + 1. 0.17312889 + 2. -0.24845381 + 3. -0.16711405 + 4. -0.02498141 + 5. -0.02331586 + 6. 0.00629400 + 7. -0.27385793 + 8. 0.00523719 + 9. -0.26210487 + 10. 0.66795571 + 11. -0.01735428 + 12. -0.19573289 + 13. 0.09193597 + 14. 0.09595248 + 15. 0.12698604 + 16. 0.12639837 + 17. 0.31524153 + 18. 0.22633784 + 19. 0.22426237 + +Lambda that maximizes along the TS mode: 0.00011067 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00021981 step = 0.00021981 +In cycle 2: lambdaN = -0.00021981 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00021981 +The final length of the internal step .... 0.0865 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0198460254 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0269397441 RMS(Int)= 0.0197923424 + Iter 1: RMS(Cart)= 0.0003556668 RMS(Int)= 0.0003857838 + Iter 2: RMS(Cart)= 0.0000111539 RMS(Int)= 0.0000098709 + Iter 3: RMS(Cart)= 0.0000003714 RMS(Int)= 0.0000004020 + Iter 4: RMS(Cart)= 0.0000000128 RMS(Int)= 0.0000000130 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001293387 0.0000050000 NO + RMS gradient 0.0015351726 0.0001000000 NO + MAX gradient 0.0047797973 0.0003000000 NO + RMS step 0.0198460254 0.0020000000 NO + MAX step 0.0482811298 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0203 Max(Angles) 2.77 + Max(Dihed) 0.74 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 1.9951 0.001832 -0.0187 1.9764 + 2. B(O 2,C 0) 2.4545 -0.004780 0.0203 2.4749 + 3. B(H 3,C 0) 1.1093 0.000170 0.0065 1.1158 + 4. B(H 4,C 0) 1.0921 -0.000166 0.0013 1.0934 + 5. B(H 5,C 0) 1.0946 -0.000379 0.0007 1.0953 + 6. B(H 6,O 2) 0.9733 -0.000186 -0.0001 0.9732 + 7. A(Cl 1,C 0,H 3) 119.21 0.001047 0.99 120.20 0.27 + 8. A(Cl 1,C 0,H 4) 103.57 -0.000199 0.37 103.94 + 9. A(O 2,C 0,H 4) 85.34 0.000184 0.89 86.23 0.26 + 10. A(O 2,C 0,H 3) 40.14 -0.001797 -2.77 37.37 0.67 + 11. A(Cl 1,C 0,H 5) 101.59 -0.000294 0.51 102.10 + 12. A(O 2,C 0,H 5) 92.31 0.001120 0.23 92.53 + 13. A(H 3,C 0,H 5) 110.43 0.000579 -0.54 109.89 + 14. A(H 4,C 0,H 5) 111.93 0.000063 -0.46 111.47 + 15. A(H 3,C 0,H 4) 109.78 -0.001160 -1.28 108.50 + 16. A(C 0,O 2,H 6) 93.48 0.001267 -1.53 91.95 + 17. D(H 6,O 2,C 0,H 4) 89.43 -0.001552 -0.46 88.97 0.32 + 18. D(H 6,O 2,C 0,H 5) -22.40 -0.001537 -0.13 -22.53 + 19. D(H 6,O 2,C 0,H 3) -142.01 -0.002130 -0.74 -142.74 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 40 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.201646 1.078711 -0.116117 + Cl -5.161908 1.294085 0.015137 + O -0.819246 1.739077 -0.001827 + H -2.530139 1.962750 -0.003944 + H -2.962072 0.355159 0.667848 + H -3.083718 0.644318 -1.114690 + H -0.568441 1.073261 -0.665837 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.050235 2.038468 -0.219430 + 1 Cl 17.0000 0 35.453 -9.754592 2.445465 0.028604 + 2 O 8.0000 0 15.999 -1.548150 3.286378 -0.003452 + 3 H 1.0000 0 1.008 -4.781269 3.709060 -0.007453 + 4 H 1.0000 0 1.008 -5.597506 0.671154 1.262051 + 5 H 1.0000 0 1.008 -5.827383 1.217584 -2.106459 + 6 H 1.0000 0 1.008 -1.074197 2.028170 -1.258249 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 1.976420372783 0.00000000 0.00000000 + O 1 2 0 2.474869560772 157.31258286 0.00000000 + H 1 2 3 1.115809793501 120.25694169 352.73135708 + H 1 2 4 1.093400635383 103.99358533 121.84254144 + H 1 2 5 1.095331402822 102.15423557 116.18274833 + H 3 1 2 0.973201997055 91.94974981 206.79882478 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.734893230063 0.00000000 0.00000000 + O 1 2 0 4.676825687037 157.31258286 0.00000000 + H 1 2 3 2.108574927265 120.25694169 352.73135708 + H 1 2 4 2.066227755530 103.99358533 121.84254144 + H 1 2 5 2.069876377216 102.15423557 116.18274833 + H 3 1 2 1.839085247418 91.94974981 206.79882478 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 505 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1533 + la=0 lb=0: 162 shell pairs + la=1 lb=0: 190 shell pairs + la=1 lb=1: 64 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 32 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.884609529155 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.258e-02 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32665 +Total number of batches ... 514 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4666 +Time for grid setup = 0.234 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4128 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 590 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8863 +Total number of batches ... 140 +Average number of points per batch ... 63 +Average number of grid points per atom ... 1266 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20144 +Total number of batches ... 320 +Average number of points per batch ... 62 +Average number of grid points per atom ... 2878 +UseSFitting ... on + +Time for X-Grid setup = 0.218 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -575.52679774 -575.5267977411 0.002932 0.002932 0.011624 0.000688 + *** Restarting incremental Fock matrix formation *** + 1 -575.52722403 -0.0004262922 0.001182 0.007193 0.010714 0.000567 + 2 -575.52729811 -0.0000740790 0.000742 0.003037 0.009708 0.000428 + 3 -575.52727725 0.0000208645 0.001469 0.001776 0.005598 0.000251 + 4 -575.52730738 -0.0000301363 0.000077 0.000115 0.000319 0.000019 + 5 -575.52730739 -0.0000000018 0.000078 0.000069 0.000207 0.000010 + 6 -575.52730753 -0.0000001420 0.000024 0.000054 0.000081 0.000004 + 7 -575.52730753 0.0000000008 0.000024 0.000028 0.000054 0.000002 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + +Old exchange energy = -8.508244359 Eh +New exchange energy = -8.508242284 Eh +Exchange energy change after final integration = 0.000002074 Eh +Total energy after final integration = -575.527305457 Eh +Final COS-X integration done in = 0.731 sec +Total Energy : -575.52730546 Eh -15660.89417 eV + Last Energy change ... -4.7377e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.2204e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.527305457305 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 0.9 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.006755847 0.001235834 -0.001990431 + 2 Cl : -0.001701676 -0.000001566 0.000015399 + 3 O : -0.006166575 0.000064488 -0.003387101 + 4 H : 0.000090985 -0.000846559 0.002956967 + 5 H : 0.000708031 0.000427731 -0.000162601 + 6 H : -0.000809815 0.000720356 0.000180664 + 7 H : 0.001136977 -0.001609277 0.002323540 + +Difference to translation invariance: + : 0.0000137741 -0.0000089928 -0.0000635639 + +Difference to rotation invariance: + : -0.0001422752 -0.0007011606 0.0001455254 + +Norm of the cartesian gradient ... 0.0111444042 +RMS gradient ... 0.0024319084 +MAX gradient ... 0.0067558467 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.864 sec + +One electron gradient .... 0.017 sec ( 0.9%) +RI-J Coulomb gradient .... 0.152 sec ( 8.2%) +COSX gradient .... 0.868 sec ( 46.6%) +XC gradient .... 0.668 sec ( 35.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.527305457 Eh +Current gradient norm .... 0.011144404 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.023344370 0.032985964 0.093995847 0.198507247 0.214502135 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.02334437 and components: + 1. 0.29133418 + 2. -0.43787853 + 3. -0.14918800 + 4. -0.02557046 + 5. -0.02143867 + 6. 0.00228890 + 7. -0.21676294 + 8. -0.02739706 + 9. -0.25064976 + 10. 0.64605410 + 11. -0.05681524 + 12. -0.15938987 + 13. 0.07551989 + 14. 0.06998582 + 15. 0.10203015 + 16. 0.24028904 + 17. 0.17597910 + 18. 0.09524164 + 19. 0.15697163 + +Lambda that maximizes along the TS mode: 0.00025196 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00025214 step = 0.00025214 +In cycle 2: lambdaN = -0.00025215 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00025215 +The final length of the internal step .... 0.1183 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0271289243 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0445931834 RMS(Int)= 0.0270845190 + Iter 1: RMS(Cart)= 0.0008013474 RMS(Int)= 0.0009097724 + Iter 2: RMS(Cart)= 0.0000352962 RMS(Int)= 0.0000319874 + Iter 3: RMS(Cart)= 0.0000017605 RMS(Int)= 0.0000020293 + Iter 4: RMS(Cart)= 0.0000000917 RMS(Int)= 0.0000000849 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001800523 0.0000050000 NO + RMS gradient 0.0015936801 0.0001000000 NO + MAX gradient 0.0053132988 0.0003000000 NO + RMS step 0.0271289243 0.0020000000 NO + MAX step 0.0771559707 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0138 Max(Angles) 4.42 + Max(Dihed) 2.46 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 1.9764 0.001692 0.0039 1.9803 0.29 + 2. B(O 2,C 0) 2.4749 -0.005313 -0.0138 2.4611 0.44 + 3. B(H 3,C 0) 1.1158 -0.000315 -0.0094 1.1064 + 4. B(H 4,C 0) 1.0934 -0.000236 -0.0013 1.0921 + 5. B(H 5,C 0) 1.0953 -0.000554 -0.0015 1.0938 + 6. B(H 6,O 2) 0.9732 -0.000178 0.0003 0.9735 + 7. A(Cl 1,C 0,H 3) 120.26 0.000477 -1.69 118.57 + 8. A(Cl 1,C 0,H 4) 103.99 -0.000132 0.34 104.34 + 9. A(O 2,C 0,H 4) 86.13 -0.000621 -2.01 84.12 0.25 + 10. A(O 2,C 0,H 3) 37.31 -0.000002 4.42 41.73 0.65 + 11. A(Cl 1,C 0,H 5) 102.15 -0.000253 0.19 102.35 + 12. A(O 2,C 0,H 5) 92.54 0.000268 -1.83 90.70 + 13. A(H 3,C 0,H 5) 109.94 0.000894 0.32 110.26 + 14. A(H 4,C 0,H 5) 111.57 0.000443 0.41 111.98 + 15. A(H 3,C 0,H 4) 108.68 -0.001353 -0.03 108.65 + 16. A(C 0,O 2,H 6) 91.95 0.001413 0.33 92.28 + 17. D(H 6,O 2,C 0,H 4) 88.98 -0.001114 2.46 91.44 + 18. D(H 6,O 2,C 0,H 5) -22.48 -0.001530 1.89 -20.58 + 19. D(H 6,O 2,C 0,H 3) -142.81 -0.002738 1.56 -141.26 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 41 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.196974 1.092385 -0.112484 + Cl -5.166817 1.260345 0.002769 + O -0.813368 1.694313 0.002060 + H -2.579207 2.001962 0.010556 + H -2.938370 0.381746 0.675455 + H -3.055174 0.668052 -1.110647 + H -0.577260 1.048558 -0.687138 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.041406 2.064308 -0.212564 + 1 Cl 17.0000 0 35.453 -9.763870 2.381706 0.005232 + 2 O 8.0000 0 15.999 -1.537042 3.201788 0.003892 + 3 H 1.0000 0 1.008 -4.873994 3.783160 0.019948 + 4 H 1.0000 0 1.008 -5.552715 0.721396 1.276425 + 5 H 1.0000 0 1.008 -5.773443 1.262434 -2.098819 + 6 H 1.0000 0 1.008 -1.090862 1.981487 -1.298502 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 1.980347170793 0.00000000 0.00000000 + O 1 2 0 2.461101115252 160.03862642 0.00000000 + H 1 2 3 1.106393575477 118.63328399 351.85251280 + H 1 2 4 1.092122123044 104.40259206 121.30269800 + H 1 2 5 1.093844466670 102.41293340 116.95040162 + H 3 1 2 0.973519648110 92.27592640 207.93237839 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.742313802885 0.00000000 0.00000000 + O 1 2 0 4.650807095714 160.03862642 0.00000000 + H 1 2 3 2.090780853981 118.63328399 351.85251280 + H 1 2 4 2.063811717350 104.40259206 121.30269800 + H 1 2 5 2.067066475112 102.41293340 116.95040162 + H 3 1 2 1.839685520919 92.27592640 207.93237839 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 504 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1534 + la=0 lb=0: 162 shell pairs + la=1 lb=0: 190 shell pairs + la=1 lb=1: 64 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 31 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.858389000313 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.271e-02 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32665 +Total number of batches ... 514 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4666 +Time for grid setup = 0.233 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4128 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 590 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8870 +Total number of batches ... 141 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1267 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20144 +Total number of batches ... 320 +Average number of points per batch ... 62 +Average number of grid points per atom ... 2878 +UseSFitting ... on + +Time for X-Grid setup = 0.200 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5262970927 0.000000000000 0.00424270 0.00030404 0.0115448 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -575.52658459 -0.0002875016 0.001332 0.001332 0.014277 0.001039 + *** Restarting incremental Fock matrix formation *** + 2 -575.52737647 -0.0007918740 0.001326 0.004067 0.009677 0.000482 + 3 -575.52741008 -0.0000336154 0.001240 0.006511 0.005698 0.000351 + 4 -575.52740989 0.0000001940 0.001195 0.003778 0.003945 0.000231 + 5 -575.52742910 -0.0000192150 0.000106 0.000270 0.000398 0.000021 + 6 -575.52742911 -0.0000000098 0.000158 0.000191 0.000219 0.000012 + 7 -575.52742930 -0.0000001886 0.000020 0.000025 0.000044 0.000003 + 8 -575.52742931 -0.0000000056 0.000015 0.000009 0.000015 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Old exchange energy = -8.508194220 Eh +New exchange energy = -8.508181799 Eh +Exchange energy change after final integration = 0.000012421 Eh +Total energy after final integration = -575.527416890 Eh +Final COS-X integration done in = 0.738 sec +Total Energy : -575.52741689 Eh -15660.89720 eV + Last Energy change ... -2.1817e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.527416889869 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 0.9 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.003454459 0.001319931 -0.002398550 + 2 Cl : -0.000641635 -0.000165019 -0.000075698 + 3 O : -0.004987087 0.001092641 -0.002901287 + 4 H : 0.001268642 -0.001658515 0.003047823 + 5 H : 0.000821766 0.000547874 -0.000054115 + 6 H : -0.000639676 0.000465977 0.000263095 + 7 H : 0.000742901 -0.001673688 0.002093038 + +Difference to translation invariance: + : 0.0000193703 -0.0000707991 -0.0000256953 + +Difference to rotation invariance: + : -0.0000344552 -0.0006372854 0.0004423499 + +Norm of the cartesian gradient ... 0.0087984543 +RMS gradient ... 0.0019199801 +MAX gradient ... 0.0049870868 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.970 sec + +One electron gradient .... 0.018 sec ( 0.9%) +RI-J Coulomb gradient .... 0.151 sec ( 7.7%) +COSX gradient .... 0.919 sec ( 46.6%) +XC gradient .... 0.726 sec ( 36.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.527416890 Eh +Current gradient norm .... 0.008798454 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.021693208 0.028765625 0.088178587 0.198390097 0.214444285 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.02169321 and components: + 1. 0.22774373 + 2. -0.30035003 + 3. -0.15823267 + 4. -0.02548367 + 5. -0.02249922 + 6. 0.00534369 + 7. -0.26212068 + 8. -0.01557496 + 9. -0.25134211 + 10. 0.67873512 + 11. -0.03801225 + 12. -0.17988701 + 13. 0.09460540 + 14. 0.08660659 + 15. 0.14626795 + 16. 0.16866204 + 17. 0.26070134 + 18. 0.16094541 + 19. 0.21197139 + +Lambda that maximizes along the TS mode: 0.00008073 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00021868 step = 0.00021868 +In cycle 2: lambdaN = -0.00021868 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00021868 +The final length of the internal step .... 0.0822 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0188489335 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0232807365 RMS(Int)= 0.0188205826 + Iter 1: RMS(Cart)= 0.0002681239 RMS(Int)= 0.0002734394 + Iter 2: RMS(Cart)= 0.0000059087 RMS(Int)= 0.0000048551 + Iter 3: RMS(Cart)= 0.0000001506 RMS(Int)= 0.0000001433 + Iter 4: RMS(Cart)= 0.0000000035 RMS(Int)= 0.0000000033 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001114326 0.0000050000 NO + RMS gradient 0.0014620263 0.0001000000 NO + MAX gradient 0.0043007883 0.0003000000 NO + RMS step 0.0188489335 0.0020000000 NO + MAX step 0.0446817161 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0236 Max(Angles) 2.10 + Max(Dihed) 0.58 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 1.9803 0.000624 -0.0199 1.9605 + 2. B(O 2,C 0) 2.4611 -0.004301 0.0236 2.4847 0.30 + 3. B(H 3,C 0) 1.1064 -0.000306 0.0050 1.1114 + 4. B(H 4,C 0) 1.0921 -0.000200 0.0011 1.0932 + 5. B(H 5,C 0) 1.0938 -0.000521 0.0005 1.0944 + 6. B(H 6,O 2) 0.9735 -0.000174 0.0000 0.9735 + 7. A(Cl 1,C 0,H 3) 118.63 0.000952 0.57 119.21 0.26 + 8. A(Cl 1,C 0,H 4) 104.40 0.000250 0.47 104.87 + 9. A(O 2,C 0,H 4) 84.04 0.000003 0.60 84.65 0.25 + 10. A(O 2,C 0,H 3) 41.67 -0.001945 -2.10 39.57 0.68 + 11. A(Cl 1,C 0,H 5) 102.41 0.000096 0.61 103.03 + 12. A(O 2,C 0,H 5) 90.68 0.000559 -0.05 90.63 + 13. A(H 3,C 0,H 5) 110.37 0.000723 -0.47 109.90 + 14. A(H 4,C 0,H 5) 112.04 0.000242 -0.32 111.72 + 15. A(H 3,C 0,H 4) 108.81 -0.002127 -0.96 107.85 + 16. A(C 0,O 2,H 6) 92.28 0.000741 -1.81 90.47 + 17. D(H 6,O 2,C 0,H 4) 91.49 -0.000968 0.28 91.77 0.26 + 18. D(H 6,O 2,C 0,H 5) -20.60 -0.001151 0.58 -20.02 + 19. D(H 6,O 2,C 0,H 3) -141.28 -0.002881 -0.19 -141.47 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 42 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.205930 1.082544 -0.112527 + Cl -5.153238 1.280958 -0.002389 + O -0.805777 1.714928 0.002877 + H -2.561075 1.978967 0.013246 + H -2.950786 0.371668 0.677787 + H -3.057240 0.652877 -1.107969 + H -0.593124 1.065417 -0.690456 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.058329 2.045713 -0.212645 + 1 Cl 17.0000 0 35.453 -9.738209 2.420660 -0.004514 + 2 O 8.0000 0 15.999 -1.522698 3.240745 0.005437 + 3 H 1.0000 0 1.008 -4.839731 3.739706 0.025032 + 4 H 1.0000 0 1.008 -5.576177 0.702351 1.280831 + 5 H 1.0000 0 1.008 -5.777346 1.233759 -2.093758 + 6 H 1.0000 0 1.008 -1.120842 2.013346 -1.304772 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 1.960487191903 0.00000000 0.00000000 + O 1 2 0 2.484745661060 158.60617169 0.00000000 + H 1 2 3 1.111409095549 119.23063876 353.55370175 + H 1 2 4 1.093178443076 104.89363553 120.87497894 + H 1 2 5 1.094362021038 103.04945396 117.08221558 + H 3 1 2 0.973548769222 90.46532078 209.67318419 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.704783881758 0.00000000 0.00000000 + O 1 2 0 4.695488811853 158.60617169 0.00000000 + H 1 2 3 2.100258813336 119.23063876 353.55370175 + H 1 2 4 2.065807872921 104.89363553 120.87497894 + H 1 2 5 2.068044511126 103.04945396 117.08221558 + H 3 1 2 1.839740551845 90.46532078 209.67318419 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 505 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1533 + la=0 lb=0: 162 shell pairs + la=1 lb=0: 190 shell pairs + la=1 lb=1: 64 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 32 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 88.089010194648 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.250e-02 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32665 +Total number of batches ... 515 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4666 +Time for grid setup = 0.212 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4126 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 589 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8868 +Total number of batches ... 141 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1267 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20144 +Total number of batches ... 320 +Average number of points per batch ... 62 +Average number of grid points per atom ... 2878 +UseSFitting ... on + +Time for X-Grid setup = 0.196 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5271712798 0.000000000000 0.00297085 0.00018776 0.0063066 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -575.52727677 -0.0001054896 0.000991 0.000991 0.010954 0.000664 + *** Restarting incremental Fock matrix formation *** + 2 -575.52757580 -0.0002990281 0.000613 0.003397 0.006994 0.000328 + 3 -575.52759385 -0.0000180542 0.000445 0.001784 0.005576 0.000251 + 4 -575.52759115 0.0000027041 0.000562 0.001064 0.003460 0.000152 + 5 -575.52759771 -0.0000065636 0.000192 0.000542 0.000927 0.000043 + 6 -575.52759741 0.0000003042 0.000281 0.000309 0.000533 0.000027 + 7 -575.52759808 -0.0000006743 0.000011 0.000011 0.000022 0.000002 + 8 -575.52759808 -0.0000000003 0.000008 0.000004 0.000010 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Old exchange energy = -8.508920881 Eh +New exchange energy = -8.508908662 Eh +Exchange energy change after final integration = 0.000012219 Eh +Total energy after final integration = -575.527585864 Eh +Final COS-X integration done in = 0.826 sec +Total Energy : -575.52758586 Eh -15660.90180 eV + Last Energy change ... -1.4298e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.527585863609 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 0.9 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.003381327 0.000550311 -0.003237093 + 2 Cl : -0.000023605 0.000021085 -0.000081949 + 3 O : -0.004929908 0.000612934 -0.003184805 + 4 H : 0.000209679 -0.001069650 0.003824944 + 5 H : 0.001092650 0.000949115 0.000170752 + 6 H : -0.000451627 0.000658034 0.000370120 + 7 H : 0.000768675 -0.001767576 0.002121763 + +Difference to translation invariance: + : 0.0000471917 -0.0000457467 -0.0000162679 + +Difference to rotation invariance: + : 0.0000072869 -0.0006769086 0.0001657756 + +Norm of the cartesian gradient ... 0.0091639821 +RMS gradient ... 0.0019997448 +MAX gradient ... 0.0049299080 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.817 sec + +One electron gradient .... 0.017 sec ( 0.9%) +RI-J Coulomb gradient .... 0.171 sec ( 9.4%) +COSX gradient .... 0.899 sec ( 49.5%) +XC gradient .... 0.575 sec ( 31.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.527585864 Eh +Current gradient norm .... 0.009163982 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.022112594 0.022138331 0.079883499 0.198285681 0.214405405 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.02211259 and components: + 1. 0.25358909 + 2. -0.46279566 + 3. -0.13902941 + 4. -0.02418815 + 5. -0.02455796 + 6. 0.00166714 + 7. -0.21137577 + 8. -0.01420702 + 9. -0.27336518 + 10. 0.64984470 + 11. -0.04356695 + 12. -0.17802954 + 13. 0.08754858 + 14. 0.07608079 + 15. 0.06658225 + 16. 0.24383842 + 17. 0.17262535 + 18. 0.07710117 + 19. 0.11137467 + +Lambda that maximizes along the TS mode: 0.00013251 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00027442 step = 0.00027442 +In cycle 2: lambdaN = -0.00027444 step = 0.00000002 +In cycle 3: lambdaN = -0.00027444 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00027444 +The final length of the internal step .... 0.1120 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0256919006 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0392055367 RMS(Int)= 0.0256277855 + Iter 1: RMS(Cart)= 0.0006783042 RMS(Int)= 0.0007935844 + Iter 2: RMS(Cart)= 0.0000265207 RMS(Int)= 0.0000272376 + Iter 3: RMS(Cart)= 0.0000012859 RMS(Int)= 0.0000015145 + Iter 4: RMS(Cart)= 0.0000000568 RMS(Int)= 0.0000000577 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001689737 0.0000050000 NO + RMS gradient 0.0014678108 0.0001000000 NO + MAX gradient 0.0043825229 0.0003000000 NO + RMS step 0.0256919006 0.0020000000 NO + MAX step 0.0649623306 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0077 Max(Angles) 3.72 + Max(Dihed) 2.79 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 1.9605 0.000028 -0.0035 1.9570 0.25 + 2. B(O 2,C 0) 2.4847 -0.004383 -0.0017 2.4831 0.46 + 3. B(H 3,C 0) 1.1114 -0.000304 -0.0077 1.1037 + 4. B(H 4,C 0) 1.0932 -0.000235 -0.0009 1.0922 + 5. B(H 5,C 0) 1.0944 -0.000672 -0.0013 1.0931 + 6. B(H 6,O 2) 0.9735 -0.000145 0.0004 0.9739 + 7. A(Cl 1,C 0,H 3) 119.23 0.000176 -1.52 117.71 + 8. A(Cl 1,C 0,H 4) 104.89 0.000330 0.56 105.45 + 9. A(O 2,C 0,H 4) 84.63 -0.000622 -1.86 82.78 0.27 + 10. A(O 2,C 0,H 3) 39.56 -0.000205 3.72 43.28 0.65 + 11. A(Cl 1,C 0,H 5) 103.05 0.000166 0.49 103.54 + 12. A(O 2,C 0,H 5) 90.63 -0.000197 -1.92 88.70 + 13. A(H 3,C 0,H 5) 109.92 0.001077 0.20 110.12 + 14. A(H 4,C 0,H 5) 111.75 0.000600 0.34 112.09 + 15. A(H 3,C 0,H 4) 107.89 -0.002201 -0.03 107.86 + 16. A(C 0,O 2,H 6) 90.47 0.000691 -0.57 89.90 + 17. D(H 6,O 2,C 0,H 4) 91.77 -0.000531 2.79 94.56 + 18. D(H 6,O 2,C 0,H 5) -20.02 -0.001169 2.27 -17.75 + 19. D(H 6,O 2,C 0,H 3) -141.48 -0.003461 1.73 -139.74 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 43 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.204479 1.092298 -0.108407 + Cl -5.152586 1.254823 -0.017112 + O -0.793861 1.676429 0.007363 + H -2.605695 2.009370 0.028233 + H -2.932859 0.394010 0.686336 + H -3.028775 0.671712 -1.101890 + H -0.608915 1.048718 -0.713952 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.055588 2.064144 -0.204860 + 1 Cl 17.0000 0 35.453 -9.736976 2.371272 -0.032338 + 2 O 8.0000 0 15.999 -1.500179 3.167991 0.013914 + 3 H 1.0000 0 1.008 -4.924050 3.797160 0.053352 + 4 H 1.0000 0 1.008 -5.542300 0.744571 1.296987 + 5 H 1.0000 0 1.008 -5.723556 1.269351 -2.082270 + 6 H 1.0000 0 1.008 -1.150683 1.981790 -1.349175 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 1.957004882236 0.00000000 0.00000000 + O 1 2 0 2.483081410231 160.85499736 0.00000000 + H 1 2 3 1.103736749237 117.72716715 353.39975173 + H 1 2 4 1.092245447874 105.46797054 120.28998373 + H 1 2 5 1.093056563602 103.55449692 117.86234489 + H 3 1 2 0.973920727456 89.89721325 211.77496573 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.698203270172 0.00000000 0.00000000 + O 1 2 0 4.692343833567 160.85499736 0.00000000 + H 1 2 3 2.085760180002 117.72716715 353.39975173 + H 1 2 4 2.064044767505 105.46797054 120.28998373 + H 1 2 5 2.065577554093 103.55449692 117.86234489 + H 3 1 2 1.840443451041 89.89721325 211.77496573 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 504 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1536 + la=0 lb=0: 162 shell pairs + la=1 lb=0: 190 shell pairs + la=1 lb=1: 64 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 31 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 88.123162123974 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.252e-02 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32667 +Total number of batches ... 515 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4667 +Time for grid setup = 0.228 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4125 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 589 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8870 +Total number of batches ... 142 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1267 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20142 +Total number of batches ... 320 +Average number of points per batch ... 62 +Average number of grid points per atom ... 2877 +UseSFitting ... on + +Time for X-Grid setup = 0.210 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5267813000 0.000000000000 0.00396590 0.00028444 0.0098894 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -575.52704051 -0.0002592149 0.001567 0.001567 0.011797 0.000936 + *** Restarting incremental Fock matrix formation *** + 2 -575.52773416 -0.0006936406 0.001103 0.003470 0.006962 0.000394 + 3 -575.52775028 -0.0000161255 0.001290 0.004800 0.004094 0.000291 + 4 -575.52776567 -0.0000153882 0.000621 0.002318 0.002638 0.000169 + 5 -575.52777374 -0.0000080733 0.000247 0.000528 0.000656 0.000034 + 6 -575.52777385 -0.0000001068 0.000266 0.000305 0.000318 0.000023 + 7 -575.52777435 -0.0000005047 0.000024 0.000027 0.000049 0.000004 + 8 -575.52777436 -0.0000000094 0.000014 0.000008 0.000013 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Old exchange energy = -8.509183789 Eh +New exchange energy = -8.509161161 Eh +Exchange energy change after final integration = 0.000022628 Eh +Total energy after final integration = -575.527751738 Eh +Final COS-X integration done in = 0.741 sec +Total Energy : -575.52775174 Eh -15660.90631 eV + Last Energy change ... -2.2129e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.6645e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.527751737828 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.0 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000600878 0.000597296 -0.003767757 + 2 Cl : 0.001205647 -0.000011922 -0.000132764 + 3 O : -0.003550444 0.001389550 -0.002708795 + 4 H : 0.000539837 -0.001989056 0.003931833 + 5 H : 0.001132640 0.001220628 0.000306306 + 6 H : -0.000206733 0.000536826 0.000547887 + 7 H : 0.000321521 -0.001835566 0.001825470 + +Difference to translation invariance: + : 0.0000433465 -0.0000922444 0.0000021812 + +Difference to rotation invariance: + : 0.0000645137 -0.0005947725 0.0003638648 + +Norm of the cartesian gradient ... 0.0082625096 +RMS gradient ... 0.0018030274 +MAX gradient ... 0.0039318334 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.132 sec + +One electron gradient .... 0.022 sec ( 1.0%) +RI-J Coulomb gradient .... 0.166 sec ( 7.8%) +COSX gradient .... 1.010 sec ( 47.4%) +XC gradient .... 0.736 sec ( 34.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.527751738 Eh +Current gradient norm .... 0.008262510 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.021319643 0.018074787 0.076841907 0.197850603 0.214305875 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.02131964 and components: + 1. -0.27054823 + 2. 0.37269434 + 3. 0.13803975 + 4. 0.02456778 + 5. 0.02126333 + 6. -0.00327558 + 7. 0.23916335 + 8. 0.02770307 + 9. 0.24776697 + 10. -0.67226872 + 11. 0.05221808 + 12. 0.16714787 + 13. -0.09360695 + 14. -0.07312227 + 15. -0.13736607 + 16. -0.21331069 + 17. -0.20717608 + 18. -0.09999361 + 19. -0.18551309 + +Lambda that maximizes along the TS mode: 0.00004225 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00024550 step = 0.00024550 +In cycle 2: lambdaN = -0.00024552 step = 0.00000002 +In cycle 3: lambdaN = -0.00024552 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00024552 +The final length of the internal step .... 0.0916 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0210052910 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0206106767 RMS(Int)= 0.0209817880 + Iter 1: RMS(Cart)= 0.0003197777 RMS(Int)= 0.0003834666 + Iter 2: RMS(Cart)= 0.0000132523 RMS(Int)= 0.0000106071 + Iter 3: RMS(Cart)= 0.0000004781 RMS(Int)= 0.0000005748 + Iter 4: RMS(Cart)= 0.0000000202 RMS(Int)= 0.0000000180 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001658742 0.0000050000 NO + RMS gradient 0.0014491859 0.0001000000 NO + MAX gradient 0.0036931964 0.0003000000 NO + RMS step 0.0210052910 0.0020000000 NO + MAX step 0.0570465592 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0302 Max(Angles) 2.29 + Max(Dihed) 1.55 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 1.9570 -0.001201 -0.0179 1.9391 0.27 + 2. B(O 2,C 0) 2.4831 -0.003297 0.0302 2.5133 0.37 + 3. B(H 3,C 0) 1.1037 -0.000863 0.0030 1.1067 + 4. B(H 4,C 0) 1.0922 -0.000277 0.0007 1.0930 + 5. B(H 5,C 0) 1.0931 -0.000754 0.0005 1.0936 + 6. B(H 6,O 2) 0.9739 -0.000090 0.0002 0.9741 + 7. A(Cl 1,C 0,H 3) 117.73 0.000258 0.06 117.78 + 8. A(Cl 1,C 0,H 4) 105.47 0.000687 0.53 106.00 + 9. A(O 2,C 0,H 4) 82.82 -0.000122 0.28 83.10 + 10. A(O 2,C 0,H 3) 43.29 -0.001311 -1.10 42.19 0.67 + 11. A(Cl 1,C 0,H 5) 103.55 0.000495 0.69 104.25 + 12. A(O 2,C 0,H 5) 88.67 -0.000280 -0.44 88.24 + 13. A(H 3,C 0,H 5) 110.18 0.001003 -0.45 109.73 + 14. A(H 4,C 0,H 5) 112.05 0.000548 -0.25 111.80 + 15. A(H 3,C 0,H 4) 107.83 -0.002814 -0.21 107.62 + 16. A(C 0,O 2,H 6) 89.90 -0.000092 -2.29 87.61 + 17. D(H 6,O 2,C 0,H 4) 94.59 -0.000218 1.33 95.92 + 18. D(H 6,O 2,C 0,H 5) -17.83 -0.000822 1.55 -16.28 + 19. D(H 6,O 2,C 0,H 3) -139.69 -0.003693 1.02 -138.68 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 44 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.212544 1.083641 -0.106174 + Cl -5.140905 1.270978 -0.025598 + O -0.775644 1.687199 0.011132 + H -2.600105 1.995310 0.030214 + H -2.944644 0.385998 0.691393 + H -3.025182 0.658714 -1.096226 + H -0.628145 1.065520 -0.724171 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.070828 2.047785 -0.200640 + 1 Cl 17.0000 0 35.453 -9.714902 2.401801 -0.048373 + 2 O 8.0000 0 15.999 -1.465755 3.188343 0.021036 + 3 H 1.0000 0 1.008 -4.913487 3.770589 0.057097 + 4 H 1.0000 0 1.008 -5.564571 0.729431 1.306543 + 5 H 1.0000 0 1.008 -5.716766 1.244789 -2.071566 + 6 H 1.0000 0 1.008 -1.187023 2.013541 -1.368486 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 1.939114135289 0.00000000 0.00000000 + O 1 2 0 2.513269149217 159.90036637 0.00000000 + H 1 2 3 1.106716854746 117.74976033 354.82668303 + H 1 2 4 1.092972243284 105.96772458 120.22582536 + H 1 2 5 1.093558419596 104.21386165 118.04456726 + H 3 1 2 0.974120657238 87.61141407 214.56776650 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.664394658112 0.00000000 0.00000000 + O 1 2 0 4.749390392853 159.90036637 0.00000000 + H 1 2 3 2.091391763265 117.74976033 354.82668303 + H 1 2 4 2.065418211783 105.96772458 120.22582536 + H 1 2 5 2.066525924480 104.21386165 118.04456726 + H 3 1 2 1.840821263575 87.61141407 214.56776650 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 503 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1535 + la=0 lb=0: 162 shell pairs + la=1 lb=0: 190 shell pairs + la=1 lb=1: 63 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 31 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 88.238078030350 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.235e-02 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32665 +Total number of batches ... 515 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4666 +Time for grid setup = 0.226 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4125 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 589 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8868 +Total number of batches ... 142 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1267 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20141 +Total number of batches ... 320 +Average number of points per batch ... 62 +Average number of grid points per atom ... 2877 +UseSFitting ... on + +Time for X-Grid setup = 0.233 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5274818402 0.000000000000 0.00484550 0.00019431 0.0100799 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -575.52760444 -0.0001225958 0.001498 0.001498 0.014662 0.000657 + *** Restarting incremental Fock matrix formation *** + 2 -575.52793719 -0.0003327584 0.000688 0.003386 0.005986 0.000314 + 3 -575.52794604 -0.0000088437 0.000800 0.001844 0.006897 0.000284 + 4 -575.52795502 -0.0000089848 0.000383 0.000914 0.003856 0.000157 + 5 -575.52795800 -0.0000029752 0.000357 0.000558 0.000850 0.000040 + 6 -575.52795851 -0.0000005162 0.000193 0.000305 0.000748 0.000035 + 7 -575.52795890 -0.0000003899 0.000017 0.000027 0.000093 0.000005 + 8 -575.52795891 -0.0000000066 0.000009 0.000011 0.000026 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Old exchange energy = -8.509693717 Eh +New exchange energy = -8.509666313 Eh +Exchange energy change after final integration = 0.000027404 Eh +Total energy after final integration = -575.527931509 Eh +Final COS-X integration done in = 0.766 sec +Total Energy : -575.52793151 Eh -15660.91120 eV + Last Energy change ... -2.4443e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.5527e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.527931509465 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 0.9 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000321767 -0.000401140 -0.003983654 + 2 Cl : 0.001950949 0.000156914 -0.000103048 + 3 O : -0.002552589 0.001248826 -0.002758357 + 4 H : -0.000444178 -0.001073075 0.004096467 + 5 H : 0.001176820 0.001237652 0.000350846 + 6 H : 0.000080079 0.000721594 0.000579612 + 7 H : 0.000145357 -0.001965342 0.001789193 + +Difference to translation invariance: + : 0.0000346706 -0.0000745698 -0.0000289413 + +Difference to rotation invariance: + : -0.0000232955 -0.0006468072 0.0002093165 + +Norm of the cartesian gradient ... 0.0080484022 +RMS gradient ... 0.0017563053 +MAX gradient ... 0.0040964666 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.978 sec + +One electron gradient .... 0.022 sec ( 1.1%) +RI-J Coulomb gradient .... 0.163 sec ( 8.3%) +COSX gradient .... 0.937 sec ( 47.4%) +XC gradient .... 0.655 sec ( 33.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.527931509 Eh +Current gradient norm .... 0.008048402 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.021048229 0.014602676 0.074266520 0.196926545 0.214131727 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.02104823 and components: + 1. -0.22654557 + 2. 0.42469912 + 3. 0.13586652 + 4. 0.02340613 + 5. 0.02580196 + 6. -0.00226789 + 7. 0.22972349 + 8. 0.00846851 + 9. 0.27696583 + 10. -0.66992081 + 11. 0.03484811 + 12. 0.19061286 + 13. -0.10149934 + 14. -0.07944077 + 15. -0.08322316 + 16. -0.22329039 + 17. -0.19673351 + 18. -0.07998825 + 19. -0.11930323 + +Lambda that maximizes along the TS mode: 0.00002620 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00029369 step = 0.00029369 +In cycle 2: lambdaN = -0.00029375 step = 0.00000007 +In cycle 3: lambdaN = -0.00029375 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00029375 +The final length of the internal step .... 0.1136 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0260560152 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0260083218 RMS(Int)= 0.0259439920 + Iter 1: RMS(Cart)= 0.0006165325 RMS(Int)= 0.0008132166 + Iter 2: RMS(Cart)= 0.0000357077 RMS(Int)= 0.0000362967 + Iter 3: RMS(Cart)= 0.0000019971 RMS(Int)= 0.0000025701 + Iter 4: RMS(Cart)= 0.0000001187 RMS(Int)= 0.0000001225 + Iter 5: RMS(Cart)= 0.0000000066 RMS(Int)= 0.0000000084 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001797716 0.0000050000 NO + RMS gradient 0.0014048019 0.0001000000 NO + MAX gradient 0.0038577236 0.0003000000 NO + RMS step 0.0260560152 0.0020000000 NO + MAX step 0.0520166127 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0204 Max(Angles) 2.18 + Max(Dihed) 2.98 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 1.9391 -0.001924 -0.0043 1.9348 + 2. B(O 2,C 0) 2.5133 -0.002563 0.0204 2.5337 0.42 + 3. B(H 3,C 0) 1.1067 -0.000618 -0.0041 1.1026 + 4. B(H 4,C 0) 1.0930 -0.000242 -0.0006 1.0924 + 5. B(H 5,C 0) 1.0936 -0.000808 -0.0002 1.0934 + 6. B(H 6,O 2) 0.9741 -0.000065 0.0004 0.9746 + 7. A(Cl 1,C 0,H 3) 117.75 -0.000585 -1.15 116.60 + 8. A(Cl 1,C 0,H 4) 105.97 0.000740 0.43 106.40 + 9. A(O 2,C 0,H 4) 83.20 -0.000497 -0.87 82.33 0.28 + 10. A(O 2,C 0,H 3) 42.26 0.000333 2.18 44.44 0.67 + 11. A(Cl 1,C 0,H 5) 104.21 0.000594 0.49 104.70 + 12. A(O 2,C 0,H 5) 88.25 -0.001007 -1.33 86.92 + 13. A(H 3,C 0,H 5) 109.69 0.001112 -0.12 109.56 + 14. A(H 4,C 0,H 5) 111.75 0.000705 0.02 111.77 + 15. A(H 3,C 0,H 4) 107.47 -0.002410 0.76 108.23 + 16. A(C 0,O 2,H 6) 87.61 -0.000481 -1.75 85.86 + 17. D(H 6,O 2,C 0,H 4) 95.87 -0.000032 2.98 98.85 + 18. D(H 6,O 2,C 0,H 5) -16.29 -0.000927 2.74 -13.54 + 19. D(H 6,O 2,C 0,H 3) -138.62 -0.003858 2.82 -135.79 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 45 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.213872 1.085378 -0.100653 + Cl -5.139518 1.262446 -0.038213 + O -0.750075 1.664060 0.018636 + H -2.629094 2.010257 0.034879 + H -2.942428 0.393032 0.699561 + H -3.006682 0.663507 -1.087841 + H -0.645502 1.068680 -0.745799 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.073338 2.051066 -0.190207 + 1 Cl 17.0000 0 35.453 -9.712281 2.385677 -0.072213 + 2 O 8.0000 0 15.999 -1.417436 3.144619 0.035216 + 3 H 1.0000 0 1.008 -4.968268 3.798835 0.065911 + 4 H 1.0000 0 1.008 -5.560382 0.742723 1.321979 + 5 H 1.0000 0 1.008 -5.681806 1.253846 -2.055721 + 6 H 1.0000 0 1.008 -1.219821 2.019513 -1.409355 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 1.934776999356 0.00000000 0.00000000 + O 1 2 0 2.533653855679 160.98209399 0.00000000 + H 1 2 3 1.102604404875 116.55927192 355.05499303 + H 1 2 4 1.092413927244 106.35995872 120.51066387 + H 1 2 5 1.093362409046 104.65833814 118.36654494 + H 3 1 2 0.974562936944 85.86425788 217.97462522 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.656198658992 0.00000000 0.00000000 + O 1 2 0 4.787911905387 160.98209399 0.00000000 + H 1 2 3 2.083620359269 116.55927192 355.05499303 + H 1 2 4 2.064363147373 106.35995872 120.51066387 + H 1 2 5 2.066155518222 104.65833814 118.36654494 + H 3 1 2 1.841657051094 85.86425788 217.97462522 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 503 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1538 + la=0 lb=0: 162 shell pairs + la=1 lb=0: 190 shell pairs + la=1 lb=1: 63 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 31 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 88.109044343618 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.233e-02 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.002 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32666 +Total number of batches ... 514 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4667 +Time for grid setup = 0.256 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4124 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 589 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8870 +Total number of batches ... 142 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1267 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20147 +Total number of batches ... 319 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2878 +UseSFitting ... on + +Time for X-Grid setup = 0.209 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5273627894 0.000000000000 0.00575336 0.00025073 0.0120351 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -575.52757719 -0.0002143964 0.002128 0.002128 0.017285 0.000784 + *** Restarting incremental Fock matrix formation *** + 2 -575.52813403 -0.0005568424 0.000942 0.002642 0.003965 0.000294 + 3 -575.52813295 0.0000010810 0.001660 0.003446 0.005064 0.000264 + 4 -575.52815953 -0.0000265837 0.000383 0.001110 0.001733 0.000104 + 5 -575.52816112 -0.0000015842 0.000328 0.000476 0.000597 0.000030 + 6 -575.52816174 -0.0000006207 0.000135 0.000156 0.000215 0.000019 + 7 -575.52816189 -0.0000001582 0.000046 0.000065 0.000068 0.000006 + 8 -575.52816191 -0.0000000198 0.000011 0.000014 0.000045 0.000002 + 9 -575.52816192 -0.0000000014 0.000005 0.000004 0.000014 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + +Old exchange energy = -8.509649800 Eh +New exchange energy = -8.509618714 Eh +Exchange energy change after final integration = 0.000031086 Eh +Total energy after final integration = -575.528130830 Eh +Final COS-X integration done in = 0.778 sec +Total Energy : -575.52813083 Eh -15660.91663 eV + Last Energy change ... -3.6641e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.528130829501 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 1.0 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.001635723 -0.000565651 -0.003200695 + 2 Cl : 0.002262150 0.000283411 -0.000044543 + 3 O : -0.000556316 0.001807508 -0.002261553 + 4 H : -0.001070310 -0.001220760 0.003226298 + 5 H : 0.000879310 0.000930060 0.000109817 + 6 H : 0.000454953 0.000788758 0.000551356 + 7 H : -0.000337886 -0.002059909 0.001511700 + +Difference to translation invariance: + : -0.0000038228 -0.0000365829 -0.0001076191 + +Difference to rotation invariance: + : -0.0002823864 -0.0006996724 0.0002779125 + +Norm of the cartesian gradient ... 0.0070428431 +RMS gradient ... 0.0015368744 +MAX gradient ... 0.0032262978 + +------- +TIMINGS +------- + +Total SCF gradient time ... 2.015 sec + +One electron gradient .... 0.021 sec ( 1.0%) +RI-J Coulomb gradient .... 0.168 sec ( 8.3%) +COSX gradient .... 0.953 sec ( 47.3%) +XC gradient .... 0.698 sec ( 34.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.528130830 Eh +Current gradient norm .... 0.007042843 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.020291622 0.012801685 0.073429663 0.195567722 0.213930431 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.02029162 and components: + 1. -0.25586718 + 2. 0.43026757 + 3. 0.12991683 + 4. 0.02321060 + 5. 0.02338067 + 6. -0.00196597 + 7. 0.22331661 + 8. 0.02097673 + 9. 0.26342049 + 10. -0.66235785 + 11. 0.04779850 + 12. 0.17262437 + 13. -0.10008164 + 14. -0.07569397 + 15. -0.10144944 + 16. -0.23890922 + 17. -0.18539867 + 18. -0.07229757 + 19. -0.13496875 + +Lambda that maximizes along the TS mode: 0.00000088 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00019412 step = 0.00019412 +In cycle 2: lambdaN = -0.00019414 step = 0.00000002 +In cycle 3: lambdaN = -0.00019414 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00019414 +The final length of the internal step .... 0.0879 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0201623996 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0153313866 RMS(Int)= 0.0201222628 + Iter 1: RMS(Cart)= 0.0003219037 RMS(Int)= 0.0004228135 + Iter 2: RMS(Cart)= 0.0000148516 RMS(Int)= 0.0000149748 + Iter 3: RMS(Cart)= 0.0000005989 RMS(Int)= 0.0000007658 + Iter 4: RMS(Cart)= 0.0000000269 RMS(Int)= 0.0000000279 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001993200 0.0000050000 NO + RMS gradient 0.0012717713 0.0001000000 NO + MAX gradient 0.0034155272 0.0003000000 NO + RMS step 0.0201623996 0.0020000000 NO + MAX step 0.0442167153 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0234 Max(Angles) 1.62 + Max(Dihed) 2.50 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 1.9348 -0.002226 -0.0029 1.9319 0.26 + 2. B(O 2,C 0) 2.5337 -0.000962 0.0234 2.5571 0.43 + 3. B(H 3,C 0) 1.1026 -0.001187 0.0011 1.1037 + 4. B(H 4,C 0) 1.0924 -0.000281 0.0001 1.0925 + 5. B(H 5,C 0) 1.0934 -0.000735 0.0007 1.0941 + 6. B(H 6,O 2) 0.9746 0.000032 0.0002 0.9748 + 7. A(Cl 1,C 0,H 3) 116.56 -0.001012 -0.27 116.29 + 8. A(Cl 1,C 0,H 4) 106.36 0.000854 0.18 106.54 + 9. A(O 2,C 0,H 4) 82.45 -0.000148 0.00 82.45 0.26 + 10. A(O 2,C 0,H 3) 44.51 0.000530 0.27 44.78 0.66 + 11. A(Cl 1,C 0,H 5) 104.66 0.000775 0.26 104.91 + 12. A(O 2,C 0,H 5) 86.93 -0.001336 -0.42 86.51 + 13. A(H 3,C 0,H 5) 109.52 0.000745 -0.32 109.20 + 14. A(H 4,C 0,H 5) 111.70 0.000534 -0.21 111.49 + 15. A(H 3,C 0,H 4) 108.05 -0.001768 0.78 108.83 + 16. A(C 0,O 2,H 6) 85.86 -0.001344 -1.62 84.24 + 17. D(H 6,O 2,C 0,H 4) 98.80 -0.000172 2.04 100.84 + 18. D(H 6,O 2,C 0,H 5) -13.57 -0.000952 2.15 -11.43 + 19. D(H 6,O 2,C 0,H 3) -135.71 -0.003416 2.50 -133.21 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 46 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.216704 1.082386 -0.096562 + Cl -5.139055 1.266722 -0.044811 + O -0.728314 1.658159 0.025561 + H -2.633899 2.010865 0.031377 + H -2.950016 0.389168 0.704606 + H -3.001916 0.657189 -1.081492 + H -0.657265 1.082870 -0.758110 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.078690 2.045413 -0.182475 + 1 Cl 17.0000 0 35.453 -9.711407 2.393757 -0.084680 + 2 O 8.0000 0 15.999 -1.376314 3.133467 0.048304 + 3 H 1.0000 0 1.008 -4.977349 3.799985 0.059295 + 4 H 1.0000 0 1.008 -5.574723 0.735421 1.331512 + 5 H 1.0000 0 1.008 -5.672799 1.241908 -2.043723 + 6 H 1.0000 0 1.008 -1.242050 2.046328 -1.432620 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 1.931861669662 0.00000000 0.00000000 + O 1 2 0 2.557052333638 161.01295408 0.00000000 + H 1 2 3 1.103677449275 116.23670191 355.20500808 + H 1 2 4 1.092493995915 106.48763790 121.18479219 + H 1 2 5 1.094081180435 104.86548015 118.23587328 + H 3 1 2 0.974754637510 84.24020390 220.73712620 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.650689484280 0.00000000 0.00000000 + O 1 2 0 4.832128620680 161.01295408 0.00000000 + H 1 2 3 2.085648119315 116.23670191 355.20500808 + H 1 2 4 2.064514455232 106.48763790 121.18479219 + H 1 2 5 2.067513799300 104.86548015 118.23587328 + H 3 1 2 1.842019312664 84.24020390 220.73712620 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 503 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1538 + la=0 lb=0: 162 shell pairs + la=1 lb=0: 190 shell pairs + la=1 lb=1: 63 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 31 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.940392393000 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.233e-02 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32665 +Total number of batches ... 514 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4666 +Time for grid setup = 0.224 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4125 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 589 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8872 +Total number of batches ... 142 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1267 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20149 +Total number of batches ... 319 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2878 +UseSFitting ... on + +Time for X-Grid setup = 0.206 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5279443996 0.000000000000 0.00435274 0.00016574 0.0091653 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -575.52803893 -0.0000945280 0.001512 0.001512 0.013128 0.000524 + *** Restarting incremental Fock matrix formation *** + 2 -575.52828868 -0.0002497551 0.000585 0.002046 0.002740 0.000199 + 3 -575.52829148 -0.0000028006 0.000946 0.002136 0.005029 0.000207 + 4 -575.52829900 -0.0000075119 0.000279 0.000772 0.002305 0.000099 + 5 -575.52830039 -0.0000013975 0.000188 0.000326 0.000445 0.000021 + 6 -575.52830052 -0.0000001236 0.000123 0.000133 0.000216 0.000014 + 7 -575.52830063 -0.0000001095 0.000019 0.000033 0.000077 0.000004 + 8 -575.52830063 -0.0000000033 0.000011 0.000010 0.000041 0.000002 + 9 -575.52830063 -0.0000000023 0.000003 0.000003 0.000008 0.000000 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + +Old exchange energy = -8.509272515 Eh +New exchange energy = -8.509244632 Eh +Exchange energy change after final integration = 0.000027883 Eh +Total energy after final integration = -575.528272748 Eh +Final COS-X integration done in = 0.745 sec +Total Energy : -575.52827275 Eh -15660.92049 eV + Last Energy change ... 1.6223e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.6645e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.528272748403 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 0.9 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.002303839 -0.001233165 -0.002045132 + 2 Cl : 0.001817259 0.000340245 0.000016841 + 3 O : 0.000961319 0.001944301 -0.001978456 + 4 H : -0.001317584 -0.000123705 0.002279898 + 5 H : 0.000640805 0.000325105 -0.000176161 + 6 H : 0.000819781 0.000863716 0.000314982 + 7 H : -0.000637510 -0.002097501 0.001429974 + +Difference to translation invariance: + : -0.0000197696 0.0000189957 -0.0001580526 + +Difference to rotation invariance: + : -0.0004462514 -0.0007364545 0.0001966357 + +Norm of the cartesian gradient ... 0.0062380109 +RMS gradient ... 0.0013612456 +MAX gradient ... 0.0023038386 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.966 sec + +One electron gradient .... 0.018 sec ( 0.9%) +RI-J Coulomb gradient .... 0.167 sec ( 8.5%) +COSX gradient .... 0.925 sec ( 47.0%) +XC gradient .... 0.696 sec ( 35.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.528272748 Eh +Current gradient norm .... 0.006238011 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.020322958 0.011492635 0.072874282 0.194016581 0.213606264 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.02032296 and components: + 1. -0.25039574 + 2. 0.43275845 + 3. 0.13034454 + 4. 0.02319097 + 5. 0.02395020 + 6. -0.00194593 + 7. 0.22446086 + 8. 0.01805433 + 9. 0.26680196 + 10. -0.66485483 + 11. 0.04476698 + 12. 0.17746010 + 13. -0.10035105 + 14. -0.07607831 + 15. -0.09762146 + 16. -0.23696444 + 17. -0.18118403 + 18. -0.06658929 + 19. -0.12527977 + +Lambda that maximizes along the TS mode: 0.00000044 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00017093 step = 0.00017093 +In cycle 2: lambdaN = -0.00017095 step = 0.00000002 +In cycle 3: lambdaN = -0.00017095 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00017095 +The final length of the internal step .... 0.0915 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0209905086 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0154107255 RMS(Int)= 0.0209539062 + Iter 1: RMS(Cart)= 0.0003182058 RMS(Int)= 0.0004093768 + Iter 2: RMS(Cart)= 0.0000133834 RMS(Int)= 0.0000156507 + Iter 3: RMS(Cart)= 0.0000005414 RMS(Int)= 0.0000007002 + Iter 4: RMS(Cart)= 0.0000000230 RMS(Int)= 0.0000000271 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001419189 0.0000050000 NO + RMS gradient 0.0011460418 0.0001000000 NO + MAX gradient 0.0027630377 0.0003000000 NO + RMS step 0.0209905086 0.0020000000 NO + MAX step 0.0516379935 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0192 Max(Angles) 1.08 + Max(Dihed) 2.96 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 1.9319 -0.001777 0.0015 1.9334 0.25 + 2. B(O 2,C 0) 2.5571 0.000259 0.0192 2.5763 0.43 + 3. B(H 3,C 0) 1.1037 -0.000531 -0.0004 1.1032 + 4. B(H 4,C 0) 1.0925 -0.000164 -0.0002 1.0923 + 5. B(H 5,C 0) 1.0941 -0.000477 0.0007 1.0947 + 6. B(H 6,O 2) 0.9748 0.000031 0.0002 0.9750 + 7. A(Cl 1,C 0,H 3) 116.24 -0.001222 -0.31 115.92 + 8. A(Cl 1,C 0,H 4) 106.49 0.000700 -0.06 106.43 + 9. A(O 2,C 0,H 4) 82.55 -0.000234 0.08 82.63 0.27 + 10. A(O 2,C 0,H 3) 44.86 0.001440 0.40 45.26 0.66 + 11. A(Cl 1,C 0,H 5) 104.87 0.000745 -0.02 104.85 + 12. A(O 2,C 0,H 5) 86.53 -0.001729 -0.08 86.45 + 13. A(H 3,C 0,H 5) 109.13 0.000323 -0.09 109.03 + 14. A(H 4,C 0,H 5) 111.45 0.000276 -0.09 111.35 + 15. A(H 3,C 0,H 4) 108.66 -0.000741 0.91 109.56 + 16. A(C 0,O 2,H 6) 84.24 -0.001889 -1.08 83.16 + 17. D(H 6,O 2,C 0,H 4) 100.77 -0.000548 2.44 103.21 + 18. D(H 6,O 2,C 0,H 5) -11.41 -0.001142 2.47 -8.93 + 19. D(H 6,O 2,C 0,H 3) -133.16 -0.002763 2.96 -130.20 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 47 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.217570 1.079890 -0.092912 + Cl -5.141016 1.270763 -0.049881 + O -0.708125 1.648898 0.034004 + H -2.638417 2.011341 0.026000 + H -2.958631 0.386297 0.710249 + H -3.001077 0.649467 -1.075920 + H -0.662333 1.100704 -0.770969 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.080326 2.040696 -0.175577 + 1 Cl 17.0000 0 35.453 -9.715112 2.401395 -0.094262 + 2 O 8.0000 0 15.999 -1.338163 3.115965 0.064258 + 3 H 1.0000 0 1.008 -4.985885 3.800885 0.049133 + 4 H 1.0000 0 1.008 -5.591003 0.729995 1.342176 + 5 H 1.0000 0 1.008 -5.671214 1.227315 -2.033195 + 6 H 1.0000 0 1.008 -1.251629 2.080028 -1.456921 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 1.933371947211 0.00000000 0.00000000 + O 1 2 0 2.576274635490 161.11268958 0.00000000 + H 1 2 3 1.103249998652 115.88115108 354.95600915 + H 1 2 4 1.092331103149 106.38900397 121.85644431 + H 1 2 5 1.094732548970 104.80588101 118.02540320 + H 3 1 2 0.974984454081 83.15939166 223.45668369 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.653543495235 0.00000000 0.00000000 + O 1 2 0 4.868453506845 161.11268958 0.00000000 + H 1 2 3 2.084840354701 115.88115108 354.95600915 + H 1 2 4 2.064206632516 106.38900397 121.85644431 + H 1 2 5 2.068744707443 104.80588101 118.02540320 + H 3 1 2 1.842453603043 83.15939166 223.45668369 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 503 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1537 + la=0 lb=0: 162 shell pairs + la=1 lb=0: 190 shell pairs + la=1 lb=1: 63 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 31 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.718266268394 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.235e-02 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32669 +Total number of batches ... 514 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4667 +Time for grid setup = 0.225 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4127 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 590 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8875 +Total number of batches ... 142 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1268 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20146 +Total number of batches ... 319 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2878 +UseSFitting ... on + +Time for X-Grid setup = 0.190 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5280804950 0.000000000000 0.00373266 0.00016266 0.0078230 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -575.52816963 -0.0000891302 0.001572 0.001572 0.011151 0.000512 + *** Restarting incremental Fock matrix formation *** + 2 -575.52840576 -0.0002361379 0.000624 0.002127 0.002800 0.000184 + 3 -575.52840869 -0.0000029251 0.000912 0.002164 0.004355 0.000190 + 4 -575.52841491 -0.0000062221 0.000295 0.000862 0.001930 0.000091 + 5 -575.52841642 -0.0000015091 0.000135 0.000255 0.000436 0.000018 + 6 -575.52841651 -0.0000000858 0.000101 0.000114 0.000142 0.000010 + 7 -575.52841657 -0.0000000678 0.000016 0.000025 0.000055 0.000003 + 8 -575.52841658 -0.0000000027 0.000012 0.000010 0.000039 0.000002 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Old exchange energy = -8.508793731 Eh +New exchange energy = -8.508774806 Eh +Exchange energy change after final integration = 0.000018925 Eh +Total energy after final integration = -575.528397654 Eh +Final COS-X integration done in = 0.715 sec +Total Energy : -575.52839765 Eh -15660.92389 eV + Last Energy change ... -2.8875e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.6645e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.528397653525 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.2 sec) +COSX-gradient ... done ( 0.9 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.002092042 -0.001134878 -0.000706747 + 2 Cl : 0.001148384 0.000307194 0.000057094 + 3 O : 0.002370011 0.002109018 -0.001554457 + 4 H : -0.001777134 0.000245061 0.001220796 + 5 H : 0.000254952 -0.000236298 -0.000448507 + 6 H : 0.000938199 0.000896327 -0.000017565 + 7 H : -0.000868298 -0.002125958 0.001288649 + +Difference to translation invariance: + : -0.0000259288 0.0000604662 -0.0001607370 + +Difference to rotation invariance: + : -0.0004528733 -0.0007065231 0.0001205547 + +Norm of the cartesian gradient ... 0.0058060767 +RMS gradient ... 0.0012669898 +MAX gradient ... 0.0023700108 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.891 sec + +One electron gradient .... 0.019 sec ( 1.0%) +RI-J Coulomb gradient .... 0.157 sec ( 8.3%) +COSX gradient .... 0.905 sec ( 47.9%) +XC gradient .... 0.646 sec ( 34.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.528397654 Eh +Current gradient norm .... 0.005806077 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.020255647 0.008840658 0.072516391 0.193774526 0.213407388 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.02025565 and components: + 1. -0.25313231 + 2. 0.46479175 + 3. 0.12958092 + 4. 0.02296638 + 5. 0.02456213 + 6. -0.00157530 + 7. 0.21806004 + 8. 0.01890840 + 9. 0.26733319 + 10. -0.65677048 + 11. 0.04629869 + 12. 0.17311963 + 13. -0.10262301 + 14. -0.07784054 + 15. -0.08943062 + 16. -0.25604807 + 17. -0.14510759 + 18. -0.02969819 + 19. -0.08393309 + +Lambda that maximizes along the TS mode: 0.00000301 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00018396 step = 0.00018396 +In cycle 2: lambdaN = -0.00018401 step = 0.00000005 +In cycle 3: lambdaN = -0.00018401 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00018401 +The final length of the internal step .... 0.1118 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0256391516 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0181916558 RMS(Int)= 0.0255900071 + Iter 1: RMS(Cart)= 0.0004809435 RMS(Int)= 0.0006141334 + Iter 2: RMS(Cart)= 0.0000234516 RMS(Int)= 0.0000303512 + Iter 3: RMS(Cart)= 0.0000011826 RMS(Int)= 0.0000015409 + Iter 4: RMS(Cart)= 0.0000000593 RMS(Int)= 0.0000000768 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001249051 0.0000050000 NO + RMS gradient 0.0011632574 0.0001000000 NO + MAX gradient 0.0023048749 0.0003000000 NO + RMS step 0.0256391516 0.0020000000 NO + MAX step 0.0665181926 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0144 Max(Angles) 0.88 + Max(Dihed) 3.81 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 1.9334 -0.001113 0.0036 1.9370 0.25 + 2. B(O 2,C 0) 2.5763 0.001449 0.0144 2.5907 0.46 + 3. B(H 3,C 0) 1.1032 -0.000593 -0.0003 1.1030 + 4. B(H 4,C 0) 1.0923 -0.000102 -0.0002 1.0921 + 5. B(H 5,C 0) 1.0947 -0.000168 0.0004 1.0951 + 6. B(H 6,O 2) 0.9750 0.000083 0.0002 0.9752 + 7. A(Cl 1,C 0,H 3) 115.88 -0.001200 -0.35 115.53 + 8. A(Cl 1,C 0,H 4) 106.39 0.000346 -0.12 106.27 + 9. A(O 2,C 0,H 4) 82.71 -0.000264 -0.02 82.69 0.27 + 10. A(O 2,C 0,H 3) 45.32 0.002143 0.59 45.92 0.66 + 11. A(Cl 1,C 0,H 5) 104.81 0.000529 -0.15 104.65 + 12. A(O 2,C 0,H 5) 86.47 -0.001814 0.04 86.51 + 13. A(H 3,C 0,H 5) 108.96 -0.000027 0.10 109.06 + 14. A(H 4,C 0,H 5) 111.33 0.000100 -0.00 111.33 + 15. A(H 3,C 0,H 4) 109.41 0.000275 0.88 110.30 + 16. A(C 0,O 2,H 6) 83.16 -0.002305 -0.58 82.58 0.26 + 17. D(H 6,O 2,C 0,H 4) 103.13 -0.000918 3.35 106.48 + 18. D(H 6,O 2,C 0,H 5) -8.91 -0.001347 3.32 -5.58 + 19. D(H 6,O 2,C 0,H 3) -130.16 -0.002031 3.81 -126.35 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 48 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.217388 1.077588 -0.089284 + Cl -5.144017 1.274498 -0.055786 + O -0.690404 1.632528 0.044656 + H -2.642840 2.012727 0.020127 + H -2.967245 0.385685 0.717802 + H -3.001448 0.639666 -1.069551 + H -0.663827 1.124668 -0.787394 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.079982 2.036346 -0.168722 + 1 Cl 17.0000 0 35.453 -9.720784 2.408452 -0.105420 + 2 O 8.0000 0 15.999 -1.304675 3.085030 0.084388 + 3 H 1.0000 0 1.008 -4.994244 3.803503 0.038035 + 4 H 1.0000 0 1.008 -5.607281 0.728840 1.356449 + 5 H 1.0000 0 1.008 -5.671916 1.208794 -2.021159 + 6 H 1.0000 0 1.008 -1.254451 2.125315 -1.487959 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 1.936955129614 0.00000000 0.00000000 + O 1 2 0 2.590665002169 161.36055832 0.00000000 + H 1 2 3 1.102978075745 115.48173705 354.48303569 + H 1 2 4 1.092102463020 106.22749627 122.42497304 + H 1 2 5 1.095139130944 104.61130102 117.81165761 + H 3 1 2 0.975158983357 82.58312820 226.75851391 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.660314728664 0.00000000 0.00000000 + O 1 2 0 4.895647358834 161.36055832 0.00000000 + H 1 2 3 2.084326494878 115.48173705 354.48303569 + H 1 2 4 2.063774565288 106.22749627 122.42497304 + H 1 2 5 2.069513036025 104.61130102 117.81165761 + H 3 1 2 1.842783415578 82.58312820 226.75851391 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 503 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1537 + la=0 lb=0: 162 shell pairs + la=1 lb=0: 190 shell pairs + la=1 lb=1: 63 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 31 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.492331166404 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.240e-02 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32675 +Total number of batches ... 514 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4668 +Time for grid setup = 0.208 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4131 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 590 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8873 +Total number of batches ... 142 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1268 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20149 +Total number of batches ... 318 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2878 +UseSFitting ... on + +Time for X-Grid setup = 0.191 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5280573219 0.000000000000 0.00544528 0.00019530 0.0114838 0.7000 + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 1 -575.52818620 -0.0001288814 0.002004 0.002004 0.016313 0.000612 + *** Restarting incremental Fock matrix formation *** + 2 -575.52852973 -0.0003435307 0.000805 0.002689 0.004107 0.000200 + 3 -575.52853773 -0.0000079975 0.000825 0.002421 0.004277 0.000214 + 4 -575.52853976 -0.0000020335 0.000509 0.001395 0.002133 0.000119 + 5 -575.52854404 -0.0000042760 0.000062 0.000134 0.000346 0.000014 + 6 -575.52854407 -0.0000000317 0.000052 0.000064 0.000172 0.000007 + 7 -575.52854411 -0.0000000384 0.000007 0.000015 0.000021 0.000001 + 8 -575.52854411 0.0000000004 0.000008 0.000008 0.000015 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + +Old exchange energy = -8.508228868 Eh +New exchange energy = -8.508223487 Eh +Exchange energy change after final integration = 0.000005381 Eh +Total energy after final integration = -575.528538730 Eh +Final COS-X integration done in = 0.693 sec +Total Energy : -575.52853873 Eh -15660.92773 eV + Last Energy change ... -1.0068e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.528538730190 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.1 sec) +COSX-gradient ... done ( 0.9 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.001842017 -0.001213944 0.000441224 + 2 Cl : 0.000500944 0.000243572 0.000064203 + 3 O : 0.003598402 0.002165418 -0.001045398 + 4 H : -0.002001474 0.000806187 0.000288396 + 5 H : -0.000123396 -0.000734320 -0.000653645 + 6 H : 0.000877286 0.000903542 -0.000313672 + 7 H : -0.001031452 -0.002106523 0.001126246 + +Difference to translation invariance: + : -0.0000217077 0.0000639305 -0.0000926473 + +Difference to rotation invariance: + : -0.0002416872 -0.0005685675 0.0000744052 + +Norm of the cartesian gradient ... 0.0061871672 +RMS gradient ... 0.0013501506 +MAX gradient ... 0.0035984023 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.769 sec + +One electron gradient .... 0.016 sec ( 0.9%) +RI-J Coulomb gradient .... 0.142 sec ( 8.0%) +COSX gradient .... 0.864 sec ( 48.8%) +XC gradient .... 0.586 sec ( 33.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.528538730 Eh +Current gradient norm .... 0.006187167 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.019907844 0.005178400 0.072508509 0.194024665 0.213331094 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.01990784 and components: + 1. 0.25221398 + 2. -0.49661460 + 3. -0.12858457 + 4. -0.02260442 + 5. -0.02522984 + 6. 0.00117405 + 7. -0.21043390 + 8. -0.01844504 + 9. -0.26743299 + 10. 0.64514055 + 11. -0.04609552 + 12. -0.16981604 + 13. 0.10373665 + 14. 0.07900929 + 15. 0.07850343 + 16. 0.27296862 + 17. 0.09924802 + 18. -0.01687079 + 19. 0.03089192 + +Lambda that maximizes along the TS mode: 0.00000432 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00031538 step = 0.00031538 +In cycle 2: lambdaN = -0.00031616 step = 0.00000079 +In cycle 3: lambdaN = -0.00031616 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00031616 +The final length of the internal step .... 0.2018 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0463020279 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0326395857 RMS(Int)= 0.0461688653 + Iter 1: RMS(Cart)= 0.0016139701 RMS(Int)= 0.0020891782 + Iter 2: RMS(Cart)= 0.0001454481 RMS(Int)= 0.0001932005 + Iter 3: RMS(Cart)= 0.0000135211 RMS(Int)= 0.0000177595 + Iter 4: RMS(Cart)= 0.0000012471 RMS(Int)= 0.0000016518 + Iter 5: RMS(Cart)= 0.0000001152 RMS(Int)= 0.0000001517 + Iter 6: RMS(Cart)= 0.0000000106 RMS(Int)= 0.0000000141 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001410767 0.0000050000 NO + RMS gradient 0.0013059309 0.0001000000 NO + MAX gradient 0.0027800652 0.0003000000 NO + RMS step 0.0463020279 0.0020000000 NO + MAX step 0.1198930830 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0149 Max(Angles) 0.92 + Max(Dihed) 6.87 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 1.9370 -0.000475 0.0047 1.9416 0.25 + 2. B(O 2,C 0) 2.5907 0.002518 0.0149 2.6056 0.50 + 3. B(H 3,C 0) 1.1030 -0.000330 -0.0005 1.1025 + 4. B(H 4,C 0) 1.0921 -0.000033 -0.0003 1.0918 + 5. B(H 5,C 0) 1.0951 0.000081 0.0004 1.0955 + 6. B(H 6,O 2) 0.9752 0.000117 0.0002 0.9753 + 7. A(Cl 1,C 0,H 3) 115.48 -0.001105 -0.50 114.98 + 8. A(Cl 1,C 0,H 4) 106.23 -0.000051 -0.10 106.13 + 9. A(O 2,C 0,H 4) 82.77 -0.000337 -0.18 82.59 0.27 + 10. A(O 2,C 0,H 3) 45.99 0.002780 0.92 46.90 0.65 + 11. A(Cl 1,C 0,H 5) 104.61 0.000207 -0.23 104.38 + 12. A(O 2,C 0,H 5) 86.54 -0.001715 0.06 86.60 + 13. A(H 3,C 0,H 5) 108.97 -0.000270 0.26 109.24 + 14. A(H 4,C 0,H 5) 111.28 -0.000016 0.02 111.30 + 15. A(H 3,C 0,H 4) 110.15 0.001187 0.91 111.06 + 16. A(C 0,O 2,H 6) 82.58 -0.002581 -0.28 82.30 0.27 + 17. D(H 6,O 2,C 0,H 4) 106.42 -0.001222 6.41 112.83 + 18. D(H 6,O 2,C 0,H 5) -5.56 -0.001522 6.36 0.80 + 19. D(H 6,O 2,C 0,H 3) -126.31 -0.001304 6.87 -119.44 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 49 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.217072 1.073216 -0.084144 + Cl -5.147285 1.282905 -0.066838 + O -0.669196 1.598495 0.061825 + H -2.646745 2.011901 0.011458 + H -2.979882 0.387944 0.732107 + H -3.002191 0.620132 -1.058162 + H -0.664800 1.172766 -0.815678 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.079385 2.028085 -0.159008 + 1 Cl 17.0000 0 35.453 -9.726959 2.424340 -0.126305 + 2 O 8.0000 0 15.999 -1.264597 3.020718 0.116833 + 3 H 1.0000 0 1.008 -5.001623 3.801942 0.021652 + 4 H 1.0000 0 1.008 -5.631160 0.733108 1.383483 + 5 H 1.0000 0 1.008 -5.673319 1.171879 -1.999636 + 6 H 1.0000 0 1.008 -1.256289 2.216207 -1.541407 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 1.941646567836 0.00000000 0.00000000 + O 1 2 0 2.605551523615 161.77489490 0.00000000 + H 1 2 3 1.102516074975 114.93116775 353.82588154 + H 1 2 4 1.091843688207 106.08582893 122.95367876 + H 1 2 5 1.095522979200 104.33428022 117.58546779 + H 3 1 2 0.975333552959 82.29961757 232.90984007 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.669180262079 0.00000000 0.00000000 + O 1 2 0 4.923778807454 161.77489490 0.00000000 + H 1 2 3 2.083453439949 114.93116775 353.82588154 + H 1 2 4 2.063285551762 106.08582893 122.95367876 + H 1 2 5 2.070238404105 104.33428022 117.58546779 + H 3 1 2 1.843113304316 82.29961757 232.90984007 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 503 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1536 + la=0 lb=0: 162 shell pairs + la=1 lb=0: 190 shell pairs + la=1 lb=1: 63 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 31 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.231862796899 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.245e-02 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32686 +Total number of batches ... 515 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4669 +Time for grid setup = 0.207 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4132 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 590 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8879 +Total number of batches ... 142 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1268 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20154 +Total number of batches ... 318 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2879 +UseSFitting ... on + +Time for X-Grid setup = 0.187 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5271636294 0.000000000000 0.01100730 0.00035295 0.0233169 0.7000 + 1 -575.5275928195 -0.000429190055 0.00991469 0.00033141 0.0182249 0.7000 + ***Turning on DIIS*** + 2 -575.5279254014 -0.000332581880 0.02509749 0.00088140 0.0135809 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 3 -575.52875908 -0.0008336781 0.001071 0.001071 0.002794 0.000120 + *** Restarting incremental Fock matrix formation *** + 4 -575.52877500 -0.0000159234 0.000589 0.002066 0.003480 0.000156 + 5 -575.52877754 -0.0000025417 0.000570 0.001571 0.002752 0.000125 + 6 -575.52877890 -0.0000013556 0.000278 0.000915 0.001765 0.000069 + 7 -575.52878022 -0.0000013151 0.000054 0.000058 0.000149 0.000007 + 8 -575.52878023 -0.0000000186 0.000024 0.000033 0.000067 0.000004 + 9 -575.52878025 -0.0000000125 0.000008 0.000017 0.000020 0.000001 + 10 -575.52878025 -0.0000000004 0.000009 0.000010 0.000016 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Old exchange energy = -8.507521317 Eh +New exchange energy = -8.507525466 Eh +Exchange energy change after final integration = -0.000004149 Eh +Total energy after final integration = -575.528784395 Eh +Final COS-X integration done in = 0.690 sec +Total Energy : -575.52878440 Eh -15660.93441 eV + Last Energy change ... 7.2873e-11 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.528784395355 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.1 sec) +COSX-gradient ... done ( 0.9 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.001654383 -0.001253080 0.001780032 + 2 Cl : -0.000204835 0.000168163 0.000025293 + 3 O : 0.005007441 0.001980858 -0.000273415 + 4 H : -0.002223685 0.001451219 -0.000813694 + 5 H : -0.000448883 -0.001231658 -0.000830254 + 6 H : 0.000698339 0.000863342 -0.000698344 + 7 H : -0.001176573 -0.001998936 0.000843674 + +Difference to translation invariance: + : -0.0000025780 -0.0000200925 0.0000332921 + +Difference to rotation invariance: + : 0.0001028741 -0.0003033984 0.0000660099 + +Norm of the cartesian gradient ... 0.0073859926 +RMS gradient ... 0.0016117557 +MAX gradient ... 0.0050074414 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.792 sec + +One electron gradient .... 0.016 sec ( 0.9%) +RI-J Coulomb gradient .... 0.142 sec ( 7.9%) +COSX gradient .... 0.852 sec ( 47.5%) +XC gradient .... 0.633 sec ( 35.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.528784395 Eh +Current gradient norm .... 0.007385993 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.019772526 0.002931801 0.072543659 0.194095126 0.213320263 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.01977253 and components: + 1. -0.24984489 + 2. 0.51175733 + 3. 0.12814812 + 4. 0.02240533 + 5. 0.02560298 + 6. -0.00098692 + 7. 0.20611446 + 8. 0.01779563 + 9. 0.26684494 + 10. -0.63775038 + 11. 0.04487579 + 12. 0.16923766 + 13. -0.10322050 + 14. -0.07944858 + 15. -0.07240861 + 16. -0.27842348 + 17. -0.05833564 + 18. 0.05813183 + 19. 0.01425298 + +Lambda that maximizes along the TS mode: 0.00000772 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00047334 step = 0.00047334 +In cycle 2: lambdaN = -0.00048118 step = 0.00000784 +In cycle 3: lambdaN = -0.00048118 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00048118 +Calculated stepsize too large ( 0.3121 > 0.3000). Scaled with 0.9613. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0688247202 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0482370120 RMS(Int)= 0.0684561158 + Iter 1: RMS(Cart)= 0.0036855350 RMS(Int)= 0.0048034038 + Iter 2: RMS(Cart)= 0.0005044951 RMS(Int)= 0.0006707699 + Iter 3: RMS(Cart)= 0.0000709359 RMS(Int)= 0.0000938329 + Iter 4: RMS(Cart)= 0.0000099782 RMS(Int)= 0.0000131769 + Iter 5: RMS(Cart)= 0.0000013861 RMS(Int)= 0.0000018432 + Iter 6: RMS(Cart)= 0.0000001958 RMS(Int)= 0.0000002573 + Iter 7: RMS(Cart)= 0.0000000271 RMS(Int)= 0.0000000362 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0002456652 0.0000050000 NO + RMS gradient 0.0016087497 0.0001000000 NO + MAX gradient 0.0037670178 0.0003000000 NO + RMS step 0.0688247202 0.0020000000 NO + MAX step 0.1734307282 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0066 Max(Angles) 1.38 + Max(Dihed) 9.94 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 1.9416 0.000220 0.0047 1.9464 + 2. B(O 2,C 0) 2.6056 0.003767 0.0066 2.6122 0.51 + 3. B(H 3,C 0) 1.1025 0.000018 -0.0014 1.1011 + 4. B(H 4,C 0) 1.0918 0.000057 -0.0003 1.0916 + 5. B(H 5,C 0) 1.0955 0.000397 -0.0001 1.0954 + 6. B(H 6,O 2) 0.9753 0.000136 0.0001 0.9755 + 7. A(Cl 1,C 0,H 3) 114.93 -0.000942 -0.68 114.25 + 8. A(Cl 1,C 0,H 4) 106.09 -0.000469 0.06 106.15 + 9. A(O 2,C 0,H 4) 82.66 -0.000625 -0.56 82.09 0.27 + 10. A(O 2,C 0,H 3) 46.97 0.003616 1.38 48.35 0.64 + 11. A(Cl 1,C 0,H 5) 104.33 -0.000280 -0.17 104.16 + 12. A(O 2,C 0,H 5) 86.64 -0.001494 -0.14 86.50 + 13. A(H 3,C 0,H 5) 109.13 -0.000515 0.54 109.67 + 14. A(H 4,C 0,H 5) 111.25 -0.000107 0.06 111.31 + 15. A(H 3,C 0,H 4) 110.93 0.002160 0.56 111.49 + 16. A(C 0,O 2,H 6) 82.30 -0.002786 0.50 82.80 0.28 + 17. D(H 6,O 2,C 0,H 4) 112.78 -0.001480 9.88 122.66 + 18. D(H 6,O 2,C 0,H 5) 0.84 -0.001686 9.73 10.57 + 19. D(H 6,O 2,C 0,H 3) -119.42 -0.000365 9.94 -109.49 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 50 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -3.216251 1.067008 -0.078848 + Cl -5.149082 1.296017 -0.082754 + O -0.652149 1.539846 0.080463 + H -2.650307 2.008166 0.000916 + H -2.992468 0.396608 0.753007 + H -3.001607 0.590667 -1.041643 + H -0.665306 1.249047 -0.850571 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -6.077834 2.016354 -0.149002 + 1 Cl 17.0000 0 35.453 -9.730355 2.449118 -0.156382 + 2 O 8.0000 0 15.999 -1.232382 2.909888 0.152053 + 3 H 1.0000 0 1.008 -5.008355 3.794883 0.001732 + 4 H 1.0000 0 1.008 -5.654945 0.749480 1.422978 + 5 H 1.0000 0 1.008 -5.672215 1.116199 -1.968421 + 6 H 1.0000 0 1.008 -1.257245 2.360357 -1.607347 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 1.946354198476 0.00000000 0.00000000 + O 1 2 0 2.612197957912 162.47628558 0.00000000 + H 1 2 3 1.101104933811 114.20378045 353.18905575 + H 1 2 4 1.091558276935 106.10393385 123.06464290 + H 1 2 5 1.095421228456 104.12191445 117.50184431 + H 3 1 2 0.975480381914 82.79561585 242.19239105 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + Cl 1 0 0 3.678076394727 0.00000000 0.00000000 + O 1 2 0 4.936338748043 162.47628558 0.00000000 + H 1 2 3 2.080786769612 114.20378045 353.18905575 + H 1 2 4 2.062746202622 106.10393385 123.06464290 + H 1 2 5 2.070046123066 104.12191445 117.50184431 + H 3 1 2 1.843390770831 82.79561585 242.19239105 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file cmmd.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 66 +Number of shells ... 32 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 193 + # of shells in Aux-J ... 67 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 32 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 528 +Shell pairs after pre-screening ... 503 +Total number of primitive shell pairs ... 2014 +Primitive shell pairs kept ... 1535 + la=0 lb=0: 162 shell pairs + la=1 lb=0: 190 shell pairs + la=1 lb=1: 63 shell pairs + la=2 lb=0: 51 shell pairs + la=2 lb=1: 31 shell pairs + la=2 lb=2: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 87.042154850479 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 9.2 MB + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.250e-02 +Time for diagonalization ... 0.001 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.001 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... off +Rotationally invariant grid construction ... off + +Total number of grid points ... 32669 +Total number of batches ... 514 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4667 +Time for grid setup = 0.214 sec + +-------------------- +COSX GRID GENERATION +-------------------- + +GRIDX 1 +------- +General Integration Accuracy IntAcc ... 3.816 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 1 (Lebedev-50) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 4133 +Total number of batches ... 68 +Average number of points per batch ... 60 +Average number of grid points per atom ... 590 +UseSFitting ... on + +GRIDX 2 +------- +General Integration Accuracy IntAcc ... 4.020 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 8887 +Total number of batches ... 143 +Average number of points per batch ... 62 +Average number of grid points per atom ... 1270 +UseSFitting ... on + +GRIDX 3 +------- +General Integration Accuracy IntAcc ... 4.338 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... Becke +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Angular grids for H and He will be reduced by one unit +Partially contracted basis set ... on +Rotationally invariant grid construction ... off + +Total number of grid points ... 20167 +Total number of batches ... 320 +Average number of points per batch ... 63 +Average number of grid points per atom ... 2881 +UseSFitting ... on + +Time for X-Grid setup = 0.199 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -575.5255141336 0.000000000000 0.01799368 0.00052499 0.0381707 0.7000 + 1 -575.5264890622 -0.000974928594 0.01622165 0.00049158 0.0297999 0.7000 + ***Turning on DIIS*** + 2 -575.5272446002 -0.000755538064 0.04110061 0.00130500 0.0221848 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 3 -575.52913800 -0.0018933963 0.001614 0.001614 0.004576 0.000176 + *** Restarting incremental Fock matrix formation *** + 4 -575.52916396 -0.0000259596 0.000821 0.002892 0.005787 0.000217 + 5 -575.52917046 -0.0000065017 0.000793 0.002484 0.004634 0.000197 + 6 -575.52917196 -0.0000015044 0.000481 0.001263 0.003011 0.000112 + 7 -575.52917555 -0.0000035842 0.000075 0.000078 0.000224 0.000011 + 8 -575.52917556 -0.0000000173 0.000052 0.000064 0.000131 0.000007 + 9 -575.52917561 -0.0000000487 0.000017 0.000032 0.000053 0.000002 + 10 -575.52917561 -0.0000000012 0.000013 0.000014 0.000033 0.000001 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Old exchange energy = -8.506985859 Eh +New exchange energy = -8.506960660 Eh +Exchange energy change after final integration = 0.000025200 Eh +Total energy after final integration = -575.529150415 Eh +Final COS-X integration done in = 0.688 sec +Total Energy : -575.52915041 Eh -15660.94437 eV + Last Energy change ... -8.7812e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.7764e-15 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (cmmd.en.tmp) **** + **** THE GBW FILE WAS UPDATED (cmmd.gbw) **** + **** DENSITY cmmd.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +Maximum memory used throughout the entire SCF-calculation: 48.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -575.529150414660 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + + ... reading COSX grid (gridx3) +Gradient of the Kohn-Sham DFT energy: +Kohn-Sham wavefunction type ... RKS +Hartree-Fock exchange scaling ... 0.200 +Number of operators ... 1 +Number of atoms ... 7 +Basis set dimensions ... 66 +Integral neglect threshold ... 2.5e-11 +Integral primitive cutoff ... 2.5e-12 +SHARK Integral package ... ON + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +RI-J gradient (SHARK) ... done ( 0.1 sec) +COSX-gradient ... done ( 0.9 sec) +Exchange-correlation gradient ... done + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.001765854 -0.001114263 0.002767502 + 2 Cl : -0.000609616 0.000157874 -0.000065615 + 3 O : 0.006021987 0.001498035 0.000387361 + 4 H : -0.002411296 0.001748929 -0.001757625 + 5 H : -0.000451480 -0.001450100 -0.000899713 + 6 H : 0.000395390 0.000742534 -0.000950803 + 7 H : -0.001204514 -0.001603373 0.000416385 + +Difference to translation invariance: + : -0.0000253838 -0.0000203635 -0.0001025077 + +Difference to rotation invariance: + : -0.0003002702 -0.0003156924 0.0000559957 + +Norm of the cartesian gradient ... 0.0084831267 +RMS gradient ... 0.0018511700 +MAX gradient ... 0.0060219865 + +------- +TIMINGS +------- + +Total SCF gradient time ... 1.912 sec + +One electron gradient .... 0.016 sec ( 0.8%) +RI-J Coulomb gradient .... 0.148 sec ( 7.7%) +COSX gradient .... 0.887 sec ( 46.4%) +XC gradient .... 0.700 sec ( 36.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 19 +Current Energy .... -575.529150415 Eh +Current gradient norm .... 0.008483127 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (Bofill) .... Diagonalizing the Hessian .... done +Dimension of the hessian .... 19 +Lowest eigenvalues of the Hessian: + -0.019684196 0.002016470 0.072553054 0.194014911 0.213318182 +Hessian has 1 negative eigenvalues +Taking P-RFO step +Searching for lambda that maximizes along the lowest mode +TS mode is mode number 0 with eigenvalue -0.01968420 and components: + 1. -0.24816543 + 2. 0.51755777 + 3. 0.12771909 + 4. 0.02229115 + 5. 0.02571489 + 6. -0.00090621 + 7. 0.20350724 + 8. 0.01763736 + 9. 0.26566776 + 10. -0.63271879 + 11. 0.04410603 + 12. 0.16876816 + 13. -0.10234769 + 14. -0.07953712 + 15. -0.06969033 + 16. -0.27927778 + 17. -0.02982954 + 18. 0.08659060 + 19. 0.04436500 + +Lambda that maximizes along the TS mode: 0.00000678 +Searching for lambda that minimizes along all other modes +In cycle 1: lambdaN = -0.00056494 step = 0.00056494 +In cycle 2: lambdaN = -0.00059144 step = 0.00002650 +In cycle 3: lambdaN = -0.00059147 step = 0.00000004 +In cycle 4: lambdaN = -0.00059147 step = 0.00000000 +Lambda that minimizes along all other modes: -0.00059147 +Calculated stepsize too large ( 0.3855 > 0.3000). Scaled with 0.7782. +The final length of the internal step .... 0.3000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0688247202 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0481272062 RMS(Int)= 0.0684801768 + Iter 1: RMS(Cart)= 0.0037533560 RMS(Int)= 0.0048949379 + Iter 2: RMS(Cart)= 0.0005204869 RMS(Int)= 0.0006897569 + Iter 3: RMS(Cart)= 0.0000737902 RMS(Int)= 0.0000976046 + Iter 4: RMS(Cart)= 0.0000105050 RMS(Int)= 0.0000138176 + Iter 5: RMS(Cart)= 0.0000014696 RMS(Int)= 0.0000019537 + Iter 6: RMS(Cart)= 0.0000002102 RMS(Int)= 0.0000002753 + Iter 7: RMS(Cart)= 0.0000000293 RMS(Int)= 0.0000000391 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0003660193 0.0000050000 NO + RMS gradient 0.0018416119 0.0001000000 NO + MAX gradient 0.0047735554 0.0003000000 NO + RMS step 0.0688247202 0.0020000000 NO + MAX step 0.1754222137 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0050 Max(Angles) 1.18 + Max(Dihed) 10.05 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value comp.(TS mode) + ---------------------------------------------------------------------------- + 1. B(Cl 1,C 0) 1.9464 0.000621 0.0023 1.9487 + 2. B(O 2,C 0) 2.6122 0.004774 -0.0050 2.6072 0.52 + 3. B(H 3,C 0) 1.1011 0.000131 -0.0011 1.1000 + 4. B(H 4,C 0) 1.0916 0.000121 -0.0001 1.0914 + 5. B(H 5,C 0) 1.0954 0.000581 -0.0005 1.0949 + 6. B(H 6,O 2) 0.9755 0.000068 0.0002 0.9757 + 7. A(Cl 1,C 0,H 3) 114.20 -0.000917 -0.48 113.73 + 8. A(Cl 1,C 0,H 4) 106.10 -0.000489 0.19 106.29 + 9. A(O 2,C 0,H 4) 82.15 -0.000954 -0.74 81.41 0.27 + 10. A(O 2,C 0,H 3) 48.42 0.004101 1.18 49.60 0.63 + 11. A(Cl 1,C 0,H 5) 104.12 -0.000759 0.06 104.19 + 12. A(O 2,C 0,H 5) 86.56 -0.001142 -0.37 86.19 + 13. A(H 3,C 0,H 5) 109.55 -0.000666 0.57 110.12 + 14. A(H 4,C 0,H 5) 111.26 -0.000147 0.01 111.27 + 15. A(H 3,C 0,H 4) 111.37 0.002739 -0.06 111.31 + 16. A(C 0,O 2,H 6) 82.80 -0.002653 1.06 83.86 0.28 + 17. D(H 6,O 2,C 0,H 4) 122.63 -0.001489 10.05 132.68 + 18. D(H 6,O 2,C 0,H 5) 10.61 -0.001652 9.89 20.50 + 19. D(H 6,O 2,C 0,H 3) -109.49 0.000502 9.62 -99.88 + ---------------------------------------------------------------------------- + + + + + ---------------------------------------------------------------------------- + WARNING !!! + The optimization did not converge but reached the maximum number of + optimization cycles. + Please check your results very carefully. + ---------------------------------------------------------------------------- + + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... cmmd.gbw +Electron density ... cmmd.scfp +The origin for moment calculation is the CENTER OF MASS = (-6.744231, 2.439866 -0.113143) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -9.37836 -0.15668 0.02202 +Nuclear contribution : 6.81546 -0.83377 -0.79045 + ----------------------------------------- +Total Dipole Moment : -2.56290 -0.99045 -0.76844 + ----------------------------------------- +Magnitude (a.u.) : 2.85306 +Magnitude (Debye) : 7.25190 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 3.128980 0.070461 0.070282 +Rotational constants in MHz : 93804.460819 2112.372071 2107.007671 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -2.610025 1.141418 -0.157701 +x,y,z [Debye]: -6.634157 2.901255 -0.400845 + + + +Timings for individual modules: + +Sum of individual times ... 492.744 sec (= 8.212 min) +GTO integral calculation ... 7.719 sec (= 0.129 min) 1.6 % +SCF iterations ... 373.013 sec (= 6.217 min) 75.7 % +SCF Gradient evaluation ... 111.250 sec (= 1.854 min) 22.6 % +Geometry relaxation ... 0.762 sec (= 0.013 min) 0.2 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 8 minutes 14 seconds 247 msec diff --git a/examples/ts/cmmd.xyz b/examples/ts/cmmd.xyz new file mode 100644 index 0000000..947838e --- /dev/null +++ b/examples/ts/cmmd.xyz @@ -0,0 +1,9 @@ +7 +Coordinates from ORCA-job cmmd + C -3.21554657067906 1.06089584312436 -0.07620836902381 + Cl -5.14812332362926 1.31003161009324 -0.09658677159427 + O -0.64711612290617 1.47652733834409 0.09029064155908 + H -2.64922116136012 2.00150461054953 -0.00936832021902 + H -3.00032674240181 0.40896252546323 0.77222804433459 + H -3.00003724613013 0.56007333606217 -1.02575686499449 + H -0.66679883289341 1.32936473636337 -0.87402836006209 diff --git a/examples/ts/cmmd_property.txt b/examples/ts/cmmd_property.txt new file mode 100644 index 0000000..2295859 --- /dev/null +++ b/examples/ts/cmmd_property.txt @@ -0,0 +1,1582 @@ +------------------------------------------------------------- +----------------------- !PROPERTIES! ------------------------ +------------------------------------------------------------- +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 1 + prop. index: 1 + SCF Energy: -575.3984683436 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 1 + prop. index: 1 + Number of Alpha Electrons 18.0000094999 + Number of Beta Electrons 18.0000094999 + Total number of Electrons 36.0000189997 + Exchange energy -33.9462668356 + Correlation energy -1.5783862282 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.5246530638 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.3984683436 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 2 + prop. index: 1 + SCF Energy: -575.4432642421 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 2 + prop. index: 1 + Number of Alpha Electrons 18.0000086145 + Number of Beta Electrons 18.0000086145 + Total number of Electrons 36.0000172290 + Exchange energy -33.9149503098 + Correlation energy -1.5749241033 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.4898744131 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.4432642421 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 3 + prop. index: 1 + SCF Energy: -575.4705351643 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 3 + prop. index: 1 + Number of Alpha Electrons 18.0000035264 + Number of Beta Electrons 18.0000035264 + Total number of Electrons 36.0000070529 + Exchange energy -33.8788330421 + Correlation energy -1.5714550557 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.4502880978 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.4705351643 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 4 + prop. index: 1 + SCF Energy: -575.4948574658 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 4 + prop. index: 1 + Number of Alpha Electrons 18.0000067134 + Number of Beta Electrons 18.0000067134 + Total number of Electrons 36.0000134268 + Exchange energy -33.8823823233 + Correlation energy -1.5704188297 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.4528011529 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.4948574658 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 5 + prop. index: 1 + SCF Energy: -575.5083724026 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 5 + prop. index: 1 + Number of Alpha Electrons 18.0000004963 + Number of Beta Electrons 18.0000004963 + Total number of Electrons 36.0000009927 + Exchange energy -33.8602342793 + Correlation energy -1.5682652273 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.4284995067 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5083724026 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 6 + prop. index: 1 + SCF Energy: -575.5176585453 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 6 + prop. index: 1 + Number of Alpha Electrons 18.0000022295 + Number of Beta Electrons 18.0000022295 + Total number of Electrons 36.0000044591 + Exchange energy -33.8683578740 + Correlation energy -1.5679886999 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.4363465739 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5176585453 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 7 + prop. index: 1 + SCF Energy: -575.5147724037 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 7 + prop. index: 1 + Number of Alpha Electrons 17.9999968188 + Number of Beta Electrons 17.9999968188 + Total number of Electrons 35.9999936377 + Exchange energy -33.8741102765 + Correlation energy -1.5681063477 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.4422166243 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5147724037 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 8 + prop. index: 1 + SCF Energy: -575.5099870353 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 8 + prop. index: 1 + Number of Alpha Electrons 17.9999965803 + Number of Beta Electrons 17.9999965803 + Total number of Electrons 35.9999931605 + Exchange energy -33.8714210821 + Correlation energy -1.5678647487 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.4392858308 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5099870353 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 9 + prop. index: 1 + SCF Energy: -575.5054927190 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 9 + prop. index: 1 + Number of Alpha Electrons 18.0000000193 + Number of Beta Electrons 18.0000000193 + Total number of Electrons 36.0000000385 + Exchange energy -33.8664099685 + Correlation energy -1.5674971800 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.4339071485 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5054927190 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 10 + prop. index: 1 + SCF Energy: -575.5014201560 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 10 + prop. index: 1 + Number of Alpha Electrons 17.9999987319 + Number of Beta Electrons 17.9999987319 + Total number of Electrons 35.9999974638 + Exchange energy -33.8612159154 + Correlation energy -1.5670952242 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.4283111396 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5014201560 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 11 + prop. index: 1 + SCF Energy: -575.4991734840 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 11 + prop. index: 1 + Number of Alpha Electrons 18.0000022162 + Number of Beta Electrons 18.0000022162 + Total number of Electrons 36.0000044323 + Exchange energy -33.8553700934 + Correlation energy -1.5665351699 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.4219052633 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.4991734840 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 12 + prop. index: 1 + SCF Energy: -575.5003073103 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 12 + prop. index: 1 + Number of Alpha Electrons 17.9999973048 + Number of Beta Electrons 17.9999973048 + Total number of Electrons 35.9999946096 + Exchange energy -33.8465861165 + Correlation energy -1.5655874957 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.4121736122 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5003073103 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 13 + prop. index: 1 + SCF Energy: -575.5051136300 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 13 + prop. index: 1 + Number of Alpha Electrons 17.9999959855 + Number of Beta Electrons 17.9999959855 + Total number of Electrons 35.9999919710 + Exchange energy -33.8333495001 + Correlation energy -1.5641135719 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3974630719 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5051136300 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 14 + prop. index: 1 + SCF Energy: -575.5089644107 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 14 + prop. index: 1 + Number of Alpha Electrons 18.0000031637 + Number of Beta Electrons 18.0000031637 + Total number of Electrons 36.0000063275 + Exchange energy -33.8641168840 + Correlation energy -1.5650460023 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.4291628863 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5089644107 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 15 + prop. index: 1 + SCF Energy: -575.5091839180 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 15 + prop. index: 1 + Number of Alpha Electrons 17.9999995690 + Number of Beta Electrons 17.9999995690 + Total number of Electrons 35.9999991380 + Exchange energy -33.8472988059 + Correlation energy -1.5639806799 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.4112794858 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5091839180 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 16 + prop. index: 1 + SCF Energy: -575.5093088884 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 16 + prop. index: 1 + Number of Alpha Electrons 18.0000031433 + Number of Beta Electrons 18.0000031433 + Total number of Electrons 36.0000062866 + Exchange energy -33.8316748262 + Correlation energy -1.5631346591 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3948094853 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5093088884 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 17 + prop. index: 1 + SCF Energy: -575.5093620623 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 17 + prop. index: 1 + Number of Alpha Electrons 18.0000122721 + Number of Beta Electrons 18.0000122721 + Total number of Electrons 36.0000245443 + Exchange energy -33.8211412019 + Correlation energy -1.5626857162 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3838269181 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5093620623 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 18 + prop. index: 1 + SCF Energy: -575.5087684342 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 18 + prop. index: 1 + Number of Alpha Electrons 18.0000108376 + Number of Beta Electrons 18.0000108376 + Total number of Electrons 36.0000216752 + Exchange energy -33.8155430350 + Correlation energy -1.5628116673 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3783547023 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5087684342 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 19 + prop. index: 1 + SCF Energy: -575.5084569097 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 19 + prop. index: 1 + Number of Alpha Electrons 17.9999971306 + Number of Beta Electrons 17.9999971306 + Total number of Electrons 35.9999942612 + Exchange energy -33.8151017285 + Correlation energy -1.5633552242 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3784569527 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5084569097 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 20 + prop. index: 1 + SCF Energy: -575.5092726072 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 20 + prop. index: 1 + Number of Alpha Electrons 17.9999954231 + Number of Beta Electrons 17.9999954231 + Total number of Electrons 35.9999908462 + Exchange energy -33.8164359793 + Correlation energy -1.5639077198 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3803436991 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5092726072 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 21 + prop. index: 1 + SCF Energy: -575.5103542832 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 21 + prop. index: 1 + Number of Alpha Electrons 17.9999913492 + Number of Beta Electrons 17.9999913492 + Total number of Electrons 35.9999826984 + Exchange energy -33.8156526715 + Correlation energy -1.5631471336 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3787998050 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5103542832 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 22 + prop. index: 1 + SCF Energy: -575.5101341035 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 22 + prop. index: 1 + Number of Alpha Electrons 17.9999965202 + Number of Beta Electrons 17.9999965202 + Total number of Electrons 35.9999930404 + Exchange energy -33.8151120443 + Correlation energy -1.5637834090 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3788954533 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5101341035 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 23 + prop. index: 1 + SCF Energy: -575.5161678426 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 23 + prop. index: 1 + Number of Alpha Electrons 18.0000115910 + Number of Beta Electrons 18.0000115910 + Total number of Electrons 36.0000231821 + Exchange energy -33.8060995715 + Correlation energy -1.5626548930 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3687544645 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5161678426 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 24 + prop. index: 1 + SCF Energy: -575.5127170056 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 24 + prop. index: 1 + Number of Alpha Electrons 17.9999958517 + Number of Beta Electrons 17.9999958517 + Total number of Electrons 35.9999917033 + Exchange energy -33.8053540578 + Correlation energy -1.5622894531 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3676435109 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5127170056 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 25 + prop. index: 1 + SCF Energy: -575.5129099206 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 25 + prop. index: 1 + Number of Alpha Electrons 17.9999927042 + Number of Beta Electrons 17.9999927042 + Total number of Electrons 35.9999854084 + Exchange energy -33.8056199935 + Correlation energy -1.5615116176 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3671316110 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5129099206 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 26 + prop. index: 1 + SCF Energy: -575.5185074200 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 26 + prop. index: 1 + Number of Alpha Electrons 17.9999988520 + Number of Beta Electrons 17.9999988520 + Total number of Electrons 35.9999977040 + Exchange energy -33.7934210219 + Correlation energy -1.5604180520 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3538390739 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5185074200 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 27 + prop. index: 1 + SCF Energy: -575.5198114595 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 27 + prop. index: 1 + Number of Alpha Electrons 18.0000018367 + Number of Beta Electrons 18.0000018367 + Total number of Electrons 36.0000036734 + Exchange energy -33.7895063350 + Correlation energy -1.5592296461 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3487359811 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5198114595 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 28 + prop. index: 1 + SCF Energy: -575.5233221988 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 28 + prop. index: 1 + Number of Alpha Electrons 18.0000003970 + Number of Beta Electrons 18.0000003970 + Total number of Electrons 36.0000007939 + Exchange energy -33.7855349562 + Correlation energy -1.5585243708 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3440593269 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5233221988 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 29 + prop. index: 1 + SCF Energy: -575.5250087437 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 29 + prop. index: 1 + Number of Alpha Electrons 18.0000019067 + Number of Beta Electrons 18.0000019067 + Total number of Electrons 36.0000038134 + Exchange energy -33.7859020576 + Correlation energy -1.5573243215 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3432263790 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5250087437 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 30 + prop. index: 1 + SCF Energy: -575.5256230000 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 30 + prop. index: 1 + Number of Alpha Electrons 18.0000047285 + Number of Beta Electrons 18.0000047285 + Total number of Electrons 36.0000094571 + Exchange energy -33.7885542288 + Correlation energy -1.5575138159 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3460680446 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5256230000 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 31 + prop. index: 1 + SCF Energy: -575.5258192885 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 31 + prop. index: 1 + Number of Alpha Electrons 18.0000020236 + Number of Beta Electrons 18.0000020236 + Total number of Electrons 36.0000040473 + Exchange energy -33.7904984142 + Correlation energy -1.5571293705 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3476277846 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5258192885 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 32 + prop. index: 1 + SCF Energy: -575.5260867453 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 32 + prop. index: 1 + Number of Alpha Electrons 18.0000022208 + Number of Beta Electrons 18.0000022208 + Total number of Electrons 36.0000044416 + Exchange energy -33.7917530373 + Correlation energy -1.5574256218 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3491786592 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5260867453 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 33 + prop. index: 1 + SCF Energy: -575.5262140761 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 33 + prop. index: 1 + Number of Alpha Electrons 18.0000037850 + Number of Beta Electrons 18.0000037850 + Total number of Electrons 36.0000075699 + Exchange energy -33.7902563111 + Correlation energy -1.5569803659 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3472366770 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5262140761 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 34 + prop. index: 1 + SCF Energy: -575.5263756520 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 34 + prop. index: 1 + Number of Alpha Electrons 18.0000021337 + Number of Beta Electrons 18.0000021337 + Total number of Electrons 36.0000042675 + Exchange energy -33.7924566399 + Correlation energy -1.5574247090 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3498813489 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5263756520 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 35 + prop. index: 1 + SCF Energy: -575.5266146232 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 35 + prop. index: 1 + Number of Alpha Electrons 18.0000045709 + Number of Beta Electrons 18.0000045709 + Total number of Electrons 36.0000091418 + Exchange energy -33.7921219028 + Correlation energy -1.5572626870 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3493845898 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5266146232 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 36 + prop. index: 1 + SCF Energy: -575.5266686654 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 36 + prop. index: 1 + Number of Alpha Electrons 18.0000018219 + Number of Beta Electrons 18.0000018219 + Total number of Electrons 36.0000036437 + Exchange energy -33.7944251017 + Correlation energy -1.5577173731 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3521424748 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5266686654 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 37 + prop. index: 1 + SCF Energy: -575.5268553987 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 37 + prop. index: 1 + Number of Alpha Electrons 18.0000041353 + Number of Beta Electrons 18.0000041353 + Total number of Electrons 36.0000082706 + Exchange energy -33.7944134537 + Correlation energy -1.5576246026 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3520380563 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5268553987 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 38 + prop. index: 1 + SCF Energy: -575.5269960663 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 38 + prop. index: 1 + Number of Alpha Electrons 18.0000017085 + Number of Beta Electrons 18.0000017085 + Total number of Electrons 36.0000034170 + Exchange energy -33.7962785913 + Correlation energy -1.5580230968 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3543016880 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5269960663 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 39 + prop. index: 1 + SCF Energy: -575.5271254050 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 39 + prop. index: 1 + Number of Alpha Electrons 18.0000052782 + Number of Beta Electrons 18.0000052782 + Total number of Electrons 36.0000105564 + Exchange energy -33.7962780648 + Correlation energy -1.5578843036 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3541623684 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5271254050 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 40 + prop. index: 1 + SCF Energy: -575.5273054573 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 40 + prop. index: 1 + Number of Alpha Electrons 18.0000032183 + Number of Beta Electrons 18.0000032183 + Total number of Electrons 36.0000064366 + Exchange energy -33.7979235187 + Correlation energy -1.5581921490 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3561156677 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5273054573 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 41 + prop. index: 1 + SCF Energy: -575.5274168899 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 41 + prop. index: 1 + Number of Alpha Electrons 18.0000096933 + Number of Beta Electrons 18.0000096933 + Total number of Electrons 36.0000193866 + Exchange energy -33.7981043859 + Correlation energy -1.5580560300 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3561604159 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5274168899 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 42 + prop. index: 1 + SCF Energy: -575.5275858636 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 42 + prop. index: 1 + Number of Alpha Electrons 18.0000088945 + Number of Beta Electrons 18.0000088945 + Total number of Electrons 36.0000177890 + Exchange energy -33.7996828462 + Correlation energy -1.5583100365 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3579928826 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5275858636 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 43 + prop. index: 1 + SCF Energy: -575.5277517378 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 43 + prop. index: 1 + Number of Alpha Electrons 18.0000135532 + Number of Beta Electrons 18.0000135532 + Total number of Electrons 36.0000271063 + Exchange energy -33.8005737793 + Correlation energy -1.5582485023 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3588222816 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5277517378 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 44 + prop. index: 1 + SCF Energy: -575.5279315095 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 44 + prop. index: 1 + Number of Alpha Electrons 18.0000137518 + Number of Beta Electrons 18.0000137518 + Total number of Electrons 36.0000275036 + Exchange energy -33.8014685232 + Correlation energy -1.5583389376 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3598074608 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5279315095 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 45 + prop. index: 1 + SCF Energy: -575.5281308295 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 45 + prop. index: 1 + Number of Alpha Electrons 18.0000129460 + Number of Beta Electrons 18.0000129460 + Total number of Electrons 36.0000258921 + Exchange energy -33.8011727123 + Correlation energy -1.5581242103 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3592969226 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5281308295 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 46 + prop. index: 1 + SCF Energy: -575.5282727484 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 46 + prop. index: 1 + Number of Alpha Electrons 18.0000130094 + Number of Beta Electrons 18.0000130094 + Total number of Electrons 36.0000260187 + Exchange energy -33.7997527079 + Correlation energy -1.5578989484 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3576516563 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5282727484 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 47 + prop. index: 1 + SCF Energy: -575.5283976535 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 47 + prop. index: 1 + Number of Alpha Electrons 18.0000132574 + Number of Beta Electrons 18.0000132574 + Total number of Electrons 36.0000265149 + Exchange energy -33.7982018114 + Correlation energy -1.5576306061 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3558324175 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5283976535 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 48 + prop. index: 1 + SCF Energy: -575.5285387302 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 48 + prop. index: 1 + Number of Alpha Electrons 18.0000126308 + Number of Beta Electrons 18.0000126308 + Total number of Electrons 36.0000252617 + Exchange energy -33.7964782373 + Correlation energy -1.5573548461 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3538330834 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5285387302 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 49 + prop. index: 1 + SCF Energy: -575.5287843954 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 49 + prop. index: 1 + Number of Alpha Electrons 18.0000106518 + Number of Beta Electrons 18.0000106518 + Total number of Electrons 36.0000213037 + Exchange energy -33.7943356534 + Correlation energy -1.5570265441 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3513621974 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5287843954 +# ----------------------------------------------------------- +$ SCF_Energy + description: The SCF energy + geom. index: 50 + prop. index: 1 + SCF Energy: -575.5291504147 +# ----------------------------------------------------------- +$ DFT_Energy + description: The DFT energy + geom. index: 50 + prop. index: 1 + Number of Alpha Electrons 18.0000084253 + Number of Beta Electrons 18.0000084253 + Total number of Electrons 36.0000168507 + Exchange energy -33.7927014941 + Correlation energy -1.5567654669 + Correlation energy NL 0.0000000000 + Exchange-Correlation energy -35.3494669610 + Embedding correction 0.0000000000 + Total DFT Energy (No VdW correction) -575.5291504147 +# ----------------------------------------------------------- +$ SCF_Electric_Properties + description: The SCF Calculated Electric Properties + geom. index: 50 + prop. index: 1 + Filename : cmmd.scfp + Do Dipole Moment Calculation : true + Do Quadrupole Moment Calculation : false + Do Polarizability Calculation : false +** Dipole moment part of electric properties ** + Magnitude of dipole moment (Debye) : 7.2518962600 + Electronic Contribution: + 0 + 0 -9.378360 + 1 -0.156680 + 2 0.022018 + Nuclear Contribution: + 0 + 0 6.815460 + 1 -0.833768 + 2 -0.790454 + Total Dipole moment: + 0 + 0 -2.562900 + 1 -0.990448 + 2 -0.768436 +# ------------------------------------------------------------- +----------------------- !GEOMETRIES! ------------------------ +# ------------------------------------------------------------- +------------------------ !GEOMETRY! ------------------------- + Number of atoms: 7 + Geometry Index: 1 + Coordinates: + 0 C -2.845760000000 1.123110000000 -0.066340000000 + 1 Cl -4.622230000000 1.197540000000 -0.060680000000 + 2 O -1.453200000000 1.064940000000 -0.070520000000 + 3 H -2.799440000000 2.231460000000 -0.050620000000 + 4 H -2.866700000000 0.554510000000 0.886040000000 + 5 H -2.871310000000 0.583090000000 -1.035030000000 + 6 H -0.868530000000 1.392710000000 -0.822280000000 +------------------------ !GEOMETRY! ------------------------- + Number of atoms: 7 + Geometry Index: 2 + Coordinates: + 0 C -2.844225315201 1.139112024195 -0.071957652479 + 1 Cl -4.692978211797 1.169200121293 -0.045161284762 + 2 O -1.390366602169 1.088216660457 -0.047168448681 + 3 H -2.833491640569 2.256261622297 -0.040202559372 + 4 H -2.860118737952 0.556041310469 0.875663426575 + 5 H -2.874644083254 0.607435983288 -1.055186487460 + 6 H -0.831345409059 1.331092278001 -0.835416993819 +------------------------ !GEOMETRY! ------------------------- + Number of atoms: 7 + Geometry Index: 3 + Coordinates: + 0 C -2.842868468866 1.139811096581 -0.094379763832 + 1 Cl -4.761463062123 1.167357137144 0.003071287184 + 2 O -1.356630535426 1.044023014735 -0.047893358401 + 3 H -2.827196339372 2.282379417182 -0.072099725163 + 4 H -2.848790086724 0.559444932594 0.871081398575 + 5 H -2.902438477530 0.583664427276 -1.090211227282 + 6 H -0.787783029959 1.370679974488 -0.788998611081 +------------------------ !GEOMETRY! ------------------------- + Number of atoms: 7 + Geometry Index: 4 + Coordinates: + 0 C -2.839469554118 1.143003218086 -0.082293884766 + 1 Cl -4.822610078019 1.165128889496 -0.024831284679 + 2 O -1.305120448915 1.081149709582 -0.033964591827 + 3 H -2.831150431172 2.252350694160 -0.046156263100 + 4 H -2.848461337306 0.564501406073 0.867153063121 + 5 H -2.881102138278 0.611014649803 -1.066606912569 + 6 H -0.799256012192 1.330211432800 -0.832730126180 +------------------------ !GEOMETRY! ------------------------- + Number of atoms: 7 + Geometry Index: 5 + Coordinates: + 0 C -2.819769760697 1.135835024525 -0.090795133014 + 1 Cl -4.875024936764 1.180117340069 0.003665425921 + 2 O -1.290582793561 1.042122262845 -0.047783222931 + 3 H -2.846765693331 2.270673321679 -0.079254602095 + 4 H -2.831643055089 0.556098937723 0.866554579048 + 5 H -2.914679171261 0.589801254740 -1.081040281700 + 6 H -0.748704589297 1.372711858420 -0.790776765229 +------------------------ !GEOMETRY! ------------------------- + Number of atoms: 7 + Geometry Index: 6 + Coordinates: + 0 C -2.837387309701 1.137891726230 -0.073876210600 + 1 Cl -4.901555198410 1.173228164494 -0.046546195493 + 2 O -1.243327051478 1.071126278810 -0.031802791428 + 3 H -2.814358345269 2.238426253885 -0.033456861424 + 4 H -2.848424386633 0.569823764161 0.869706068322 + 5 H -2.873746775235 0.609700185038 -1.046057576472 + 6 H -0.808370933275 1.347163627383 -0.857396432906 +------------------------ !GEOMETRY! ------------------------- + Number of atoms: 7 + Geometry Index: 7 + Coordinates: + 0 C -2.868774088749 1.139514160549 -0.058595986898 + 1 Cl -4.912926247865 1.166469835156 -0.106658727044 + 2 O -1.219542723038 1.105023381628 -0.028638342633 + 3 H -2.759377602953 2.212785880595 0.022849118055 + 4 H -2.856268705414 0.582415223095 0.879927939860 + 5 H -2.820328712921 0.618263979854 -1.011017732439 + 6 H -0.889951919060 1.322887539122 -0.917296268902 +------------------------ !GEOMETRY! ------------------------- + Number of atoms: 7 + Geometry Index: 8 + Coordinates: + 0 C -2.900895848462 1.144353510054 -0.049809733447 + 1 Cl -4.926152516373 1.157603374257 -0.157700374185 + 2 O -1.196577639447 1.143747306876 -0.026765996633 + 3 H -2.706100245647 2.196574590621 0.075480180847 + 4 H -2.854413512422 0.591275352993 0.885771081317 + 5 H -2.770783445290 0.624548495385 -0.986890974718 + 6 H -0.972246792358 1.289257369813 -0.959514183181 +------------------------ !GEOMETRY! ------------------------- + Number of atoms: 7 + Geometry Index: 9 + Coordinates: + 0 C -2.930987740471 1.151959805034 -0.045830800808 + 1 Cl -4.946230128754 1.149027404268 -0.198204961364 + 2 O -1.170302566982 1.187873368637 -0.024501878340 + 3 H -2.657360824301 2.178425548822 0.116646571631 + 4 H -2.843371836305 0.595950929498 0.883292152898 + 5 H -2.727915823277 0.636116929498 -0.967665662528 + 6 H -1.051001079911 1.248006014244 -0.983165421489 +------------------------ !GEOMETRY! ------------------------- + Number of atoms: 7 + Geometry Index: 10 + Coordinates: + 0 C -2.961145273957 1.160176945899 -0.045240753709 + 1 Cl -4.973353590555 1.141435012132 -0.225002986682 + 2 O -1.142681466043 1.237758088134 -0.022620793300 + 3 H -2.612595779635 2.157714483115 0.141525670924 + 4 H -2.825841997719 0.594445609946 0.871298334691 + 5 H -2.696583761338 0.653514265086 -0.952623117492 + 6 H -1.114968130753 1.202315595688 -0.986766354431 +------------------------ !GEOMETRY! ------------------------- + Number of atoms: 7 + Geometry Index: 11 + Coordinates: + 0 C -2.993519383243 1.168182451744 -0.046849324485 + 1 Cl -5.009135012337 1.133997351130 -0.233935325866 + 2 O -1.114878915593 1.292284518400 -0.020827361248 + 3 H -2.573519600073 2.136068786195 0.149434761816 + 4 H -2.806574320140 0.586934192259 0.850152608549 + 5 H -2.682641615721 0.675755661382 -0.944856647942 + 6 H -1.146901152893 1.154137038890 -0.972548710825 +------------------------ !GEOMETRY! ------------------------- + Number of atoms: 7 + Geometry Index: 12 + Coordinates: + 0 C -3.027649244688 1.175807939254 -0.049491249323 + 1 Cl -5.052432866052 1.125163285328 -0.224764404576 + 2 O -1.085205962861 1.348380891342 -0.019196004631 + 3 H -2.544225183975 2.117858734782 0.145276833174 + 4 H -2.791492492188 0.575119942771 0.823032087636 + 5 H -2.688180151559 0.701846468747 -0.947732498055 + 6 H -1.137984098678 1.103182737776 -0.946554764225 +------------------------ !GEOMETRY! ------------------------- + Number of atoms: 7 + Geometry Index: 13 + Coordinates: + 0 C -3.062769702298 1.182440220967 -0.052573590664 + 1 Cl -5.100122331080 1.115203383412 -0.198309519704 + 2 O -1.049262803349 1.402883369641 -0.016977068458 + 3 H -2.527810525435 2.107205873660 0.130034875865 + 4 H -2.784234595740 0.558242457186 0.792222651607 + 5 H -2.713120704159 0.730340941832 -0.962851282760 + 6 H -1.089849337939 1.051043753302 -0.910976065887 +------------------------ !GEOMETRY! ------------------------- + Number of atoms: 7 + Geometry Index: 14 + Coordinates: + 0 C -3.019380266908 1.173218212066 -0.048203278172 + 1 Cl -5.095177818143 1.121884219245 -0.192073991180 + 2 O -1.042101140814 1.378989548512 -0.023953394807 + 3 H -2.560036201775 2.098289235594 0.117836122727 + 4 H -2.825634147958 0.564520722873 0.796419358759 + 5 H 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-0.745799 +7 +Coordinates from ORCA-job cmmd E -575.528272748403 + C -3.216704 1.082386 -0.096562 + Cl -5.139055 1.266722 -0.044811 + O -0.728314 1.658159 0.025561 + H -2.633899 2.010865 0.031377 + H -2.950016 0.389168 0.704606 + H -3.001916 0.657189 -1.081492 + H -0.657265 1.082870 -0.758110 +7 +Coordinates from ORCA-job cmmd E -575.528397653525 + C -3.217570 1.079890 -0.092912 + Cl -5.141016 1.270763 -0.049881 + O -0.708125 1.648898 0.034004 + H -2.638417 2.011341 0.026000 + H -2.958631 0.386297 0.710249 + H -3.001077 0.649467 -1.075920 + H -0.662333 1.100704 -0.770969 +7 +Coordinates from ORCA-job cmmd E -575.528538730190 + C -3.217388 1.077588 -0.089284 + Cl -5.144017 1.274498 -0.055786 + O -0.690404 1.632528 0.044656 + H -2.642840 2.012727 0.020127 + H -2.967245 0.385685 0.717802 + H -3.001448 0.639666 -1.069551 + H -0.663827 1.124668 -0.787394 +7 +Coordinates from ORCA-job cmmd E -575.528784395355 + C -3.217072 1.073216 -0.084144 + Cl -5.147285 1.282905 -0.066838 + O -0.669196 1.598495 0.061825 + H -2.646745 2.011901 0.011458 + H -2.979882 0.387944 0.732107 + H -3.002191 0.620132 -1.058162 + H -0.664800 1.172766 -0.815678 +7 +Coordinates from ORCA-job cmmd E -575.529150414660 + C -3.216251 1.067008 -0.078848 + Cl -5.149082 1.296017 -0.082754 + O -0.652149 1.539846 0.080463 + H -2.650307 2.008166 0.000916 + H -2.992468 0.396608 0.753007 + H -3.001607 0.590667 -1.041643 + H -0.665306 1.249047 -0.850571 diff --git a/examples/ts/geom.xyz b/examples/ts/geom.xyz new file mode 100644 index 0000000..e51491d --- /dev/null +++ b/examples/ts/geom.xyz @@ -0,0 +1,9 @@ +7 + +C -2.84576 1.12311 -0.06634 +Cl -4.62223 1.19754 -0.06068 +O -1.45320 1.06494 -0.07052 +H -2.79944 2.23146 -0.05062 +H -2.86670 0.55451 0.88604 +H -2.87131 0.58309 -1.03503 +H -0.86853 1.39271 -0.82228 diff --git a/examples/ts/run.sh b/examples/ts/run.sh new file mode 100644 index 0000000..f72e163 --- /dev/null +++ b/examples/ts/run.sh @@ -0,0 +1,10 @@ +#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +export LD_LIBRARY_PATH=/home/adit/opt/openmpi411/lib:$LD_LIBRARY_PATH +export PATH=/home/adit/opt/openmpi411/bin:$PATH +export OMP_NUM_THREADS=1 +cd $PWD +$ORCA_COMMAND cmmd.in > cmmd.out --oversubscribe diff --git a/examples/ts/slurm-2636.out b/examples/ts/slurm-2636.out new file mode 100644 index 0000000..e69de29 diff --git a/install.sh b/install.sh new file mode 100644 index 0000000..20c9122 --- /dev/null +++ b/install.sh @@ -0,0 +1,12 @@ +# Install the requirements +pip install ase pymatgen gmxscript prettytable acpype MDAnalysis +# Make the bashrc +## Merging the Python libraries of CMMDE +echo "export PYTHONPATH=`pwd`/lib:$PYTHONPATH" >> ~/.bashrc +## Merging the CMMDE binaries to your PATH +echo "export PATH=`pwd`/bin:$PATH" >> ~/.bashrc +echo "export ORCA_COMMAND=/home/adit/opt/orca/orca" >> ~/.bashrc +# PATH to DCDFTBMD program, please refer the README.md to register the program at Nakai Lab of Waseda University +#echo "export DCDFTB_COMMAND=/path/to/DCDFTBMD/bin/binary" >> ~/.bashrc +echo "export GROMACS_COMMAND=`pwd`/lib/cmmde_solution.py" >> ~/.bashrc +echo "export DMS_COMMAND=`pwd`/lib/cmmde_solution.py" >> ~/.bashrc diff --git a/lib/__pycache__/cmmde_array.cpython-39.pyc b/lib/__pycache__/cmmde_array.cpython-39.pyc new file mode 100644 index 0000000..a29cac0 Binary files /dev/null and b/lib/__pycache__/cmmde_array.cpython-39.pyc differ diff --git a/lib/__pycache__/cmmde_atoms.cpython-39.pyc b/lib/__pycache__/cmmde_atoms.cpython-39.pyc new file mode 100644 index 0000000..aac712c Binary files /dev/null and b/lib/__pycache__/cmmde_atoms.cpython-39.pyc differ diff --git a/lib/__pycache__/cmmde_bravais.cpython-39.pyc b/lib/__pycache__/cmmde_bravais.cpython-39.pyc new file mode 100644 index 0000000..65f5f44 Binary files /dev/null and b/lib/__pycache__/cmmde_bravais.cpython-39.pyc differ diff --git a/lib/__pycache__/cmmde_bulk.cpython-39.pyc b/lib/__pycache__/cmmde_bulk.cpython-39.pyc new file 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+from operator import itemgetter + +import numpy as np + +from cmmde_unit import Atom +from cmmde_atoms import Atoms +from cmmde_data import reference_states, atomic_numbers +from cmmde_cubic import FaceCenteredCubic + + +def fcc100(symbol, size, a=None, vacuum=None, orthogonal=True, + periodic=False): + """FCC(100) surface. + + Supported special adsorption sites: 'ontop', 'bridge', 'hollow'.""" + if not orthogonal: + raise NotImplementedError("Can't do non-orthogonal cell yet!") + + return _surface(symbol, 'fcc', '100', size, a, None, vacuum, + periodic=periodic, + orthogonal=orthogonal) + + +def fcc110(symbol, size, a=None, vacuum=None, orthogonal=True, + periodic=False): + """FCC(110) surface. + + Supported special adsorption sites: 'ontop', 'longbridge', + 'shortbridge', 'hollow'.""" + if not orthogonal: + raise NotImplementedError("Can't do non-orthogonal cell yet!") + + return _surface(symbol, 'fcc', '110', size, a, None, vacuum, + periodic=periodic, + orthogonal=orthogonal) + + +def bcc100(symbol, size, a=None, vacuum=None, orthogonal=True, + periodic=False): + """BCC(100) surface. + + Supported special adsorption sites: 'ontop', 'bridge', 'hollow'.""" + if not orthogonal: + raise NotImplementedError("Can't do non-orthogonal cell yet!") + + return _surface(symbol, 'bcc', '100', size, a, None, vacuum, + periodic=periodic, + orthogonal=orthogonal) + + +def bcc110(symbol, size, a=None, vacuum=None, orthogonal=False, + periodic=False): + """BCC(110) surface. + + Supported special adsorption sites: 'ontop', 'longbridge', + 'shortbridge', 'hollow'. + + Use *orthogonal=True* to get an orthogonal unit cell - works only + for size=(i,j,k) with j even.""" + return _surface(symbol, 'bcc', '110', size, a, None, vacuum, + periodic=periodic, + orthogonal=orthogonal) + + +def bcc111(symbol, size, a=None, vacuum=None, orthogonal=False, + periodic=False): + """BCC(111) surface. + + Supported special adsorption sites: 'ontop'. + + Use *orthogonal=True* to get an orthogonal unit cell - works only + for size=(i,j,k) with j even.""" + return _surface(symbol, 'bcc', '111', size, a, None, vacuum, + periodic=periodic, + orthogonal=orthogonal) + + +def fcc111(symbol, size, a=None, vacuum=None, orthogonal=False, + periodic=False): + """FCC(111) surface. + + Supported special adsorption sites: 'ontop', 'bridge', 'fcc' and 'hcp'. + + Use *orthogonal=True* to get an orthogonal unit cell - works only + for size=(i,j,k) with j even.""" + return _surface(symbol, 'fcc', '111', size, a, None, vacuum, + periodic=periodic, + orthogonal=orthogonal) + + +def hcp0001(symbol, size, a=None, c=None, vacuum=None, orthogonal=False, + periodic=False): + """HCP(0001) surface. + + Supported special adsorption sites: 'ontop', 'bridge', 'fcc' and 'hcp'. + + Use *orthogonal=True* to get an orthogonal unit cell - works only + for size=(i,j,k) with j even.""" + return _surface(symbol, 'hcp', '0001', size, a, c, vacuum, + periodic=periodic, + orthogonal=orthogonal) + + +def hcp10m10(symbol, size, a=None, c=None, vacuum=None, orthogonal=True, + periodic=False): + """HCP(10m10) surface. + + Supported special adsorption sites: 'ontop'. + + Works only for size=(i,j,k) with j even.""" + if not orthogonal: + raise NotImplementedError("Can't do non-orthogonal cell yet!") + + return _surface(symbol, 'hcp', '10m10', size, a, c, vacuum, + periodic=periodic, + orthogonal=orthogonal) + + +def diamond100(symbol, size, a=None, vacuum=None, orthogonal=True, + periodic=False): + """DIAMOND(100) surface. + + Supported special adsorption sites: 'ontop'.""" + if not orthogonal: + raise NotImplementedError("Can't do non-orthogonal cell yet!") + + return _surface(symbol, 'diamond', '100', size, a, None, vacuum, + periodic=periodic, + orthogonal=orthogonal) + + +def diamond111(symbol, size, a=None, vacuum=None, orthogonal=False, + periodic=False): + """DIAMOND(111) surface. + + Supported special adsorption sites: 'ontop'.""" + + if orthogonal: + raise NotImplementedError("Can't do orthogonal cell yet!") + return _surface(symbol, 'diamond', '111', size, a, None, vacuum, + periodic=periodic, + orthogonal=orthogonal) + + +def add_adsorbate(slab, adsorbate, height, position=(0, 0), offset=None, + mol_index=0): + """Add an adsorbate to a surface. + + This function adds an adsorbate to a slab. If the slab is + produced by one of the utility functions in ase.build, it + is possible to specify the position of the adsorbate by a keyword + (the supported keywords depend on which function was used to + create the slab). + + If the adsorbate is a molecule, the atom indexed by the mol_index + optional argument is positioned on top of the adsorption position + on the surface, and it is the responsibility of the user to orient + the adsorbate in a sensible way. + + This function can be called multiple times to add more than one + adsorbate. + + Parameters: + + slab: The surface onto which the adsorbate should be added. + + adsorbate: The adsorbate. Must be one of the following three types: + A string containing the chemical symbol for a single atom. + An atom object. + An atoms object (for a molecular adsorbate). + + height: Height above the surface. + + position: The x-y position of the adsorbate, either as a tuple of + two numbers or as a keyword (if the surface is produced by one + of the functions in ase.build). + + offset (default: None): Offsets the adsorbate by a number of unit + cells. Mostly useful when adding more than one adsorbate. + + mol_index (default: 0): If the adsorbate is a molecule, index of + the atom to be positioned above the location specified by the + position argument. + + Note *position* is given in absolute xy coordinates (or as + a keyword), whereas offset is specified in unit cells. This + can be used to give the positions in units of the unit cell by + using *offset* instead. + + """ + info = slab.info.get('adsorbate_info', {}) + + pos = np.array([0.0, 0.0]) # (x, y) part + spos = np.array([0.0, 0.0]) # part relative to unit cell + if offset is not None: + spos += np.asarray(offset, float) + + if isinstance(position, str): + # A site-name: + if 'sites' not in info: + raise TypeError('If the atoms are not made by an ' + + 'ase.build function, ' + + 'position cannot be a name.') + if position not in info['sites']: + raise TypeError('Adsorption site %s not supported.' % position) + spos += info['sites'][position] + else: + pos += position + + if 'cell' in info: + cell = info['cell'] + else: + cell = slab.get_cell()[:2, :2] + + pos += np.dot(spos, cell) + + # Convert the adsorbate to an Atoms object + if isinstance(adsorbate, Atoms): + ads = adsorbate + elif isinstance(adsorbate, Atom): + ads = Atoms([adsorbate]) + else: + # Assume it is a string representing a single Atom + ads = Atoms([Atom(adsorbate)]) + + # Get the z-coordinate: + if 'top layer atom index' in info: + a = info['top layer atom index'] + else: + a = slab.positions[:, 2].argmax() + if 'adsorbate_info' not in slab.info: + slab.info['adsorbate_info'] = {} + slab.info['adsorbate_info']['top layer atom index'] = a + z = slab.positions[a, 2] + height + + # Move adsorbate into position + ads.translate([pos[0], pos[1], z] - ads.positions[mol_index]) + + # Attach the adsorbate + slab.extend(ads) + + +def add_vacuum(atoms, vacuum): + """Add vacuum layer to the atoms. + + Parameters: + + atoms: Atoms object + Most likely created by one of the surface functions. + vacuum: float + The thickness of the vacuum layer (in Angstrom). + """ + uc = atoms.get_cell() + normal = np.cross(uc[0], uc[1]) + costheta = np.dot(normal, uc[2]) / np.sqrt(np.dot(normal, normal) * + np.dot(uc[2], uc[2])) + length = np.sqrt(np.dot(uc[2], uc[2])) + newlength = length + vacuum / costheta + uc[2] *= newlength / length + atoms.set_cell(uc) + + +def _surface(symbol, structure, face, size, a, c, vacuum, periodic, + orthogonal=True): + """Function to build often used surfaces. + + Don't call this function directly - use fcc100, fcc110, bcc111, ...""" + + Z = atomic_numbers[symbol] + + if a is None: + sym = reference_states[Z]['symmetry'] + if sym != structure: + raise ValueError("Can't guess lattice constant for %s-%s!" % + (structure, symbol)) + a = reference_states[Z]['a'] + + if structure == 'hcp' and c is None: + if reference_states[Z]['symmetry'] == 'hcp': + c = reference_states[Z]['c/a'] * a + else: + c = sqrt(8 / 3.0) * a + + positions = np.empty((size[2], size[1], size[0], 3)) + positions[..., 0] = np.arange(size[0]).reshape((1, 1, -1)) + positions[..., 1] = np.arange(size[1]).reshape((1, -1, 1)) + positions[..., 2] = np.arange(size[2]).reshape((-1, 1, 1)) + + numbers = np.ones(size[0] * size[1] * size[2], int) * Z + + tags = np.empty((size[2], size[1], size[0]), int) + tags[:] = np.arange(size[2], 0, -1).reshape((-1, 1, 1)) + + slab = Atoms(numbers, + tags=tags.ravel(), + pbc=(True, True, periodic), + cell=size) + + surface_cell = None + sites = {'ontop': (0, 0)} + surf = structure + face + if surf == 'fcc100': + cell = (sqrt(0.5), sqrt(0.5), 0.5) + positions[-2::-2, ..., :2] += 0.5 + sites.update({'hollow': (0.5, 0.5), 'bridge': (0.5, 0)}) + elif surf == 'diamond100': + cell = (sqrt(0.5), sqrt(0.5), 0.5 / 2) + positions[-4::-4, ..., :2] += (0.5, 0.5) + positions[-3::-4, ..., :2] += (0.0, 0.5) + positions[-2::-4, ..., :2] += (0.0, 0.0) + positions[-1::-4, ..., :2] += (0.5, 0.0) + elif surf == 'fcc110': + cell = (1.0, sqrt(0.5), sqrt(0.125)) + positions[-2::-2, ..., :2] += 0.5 + sites.update({'hollow': (0.5, 0.5), 'longbridge': (0.5, 0), + 'shortbridge': (0, 0.5)}) + elif surf == 'bcc100': + cell = (1.0, 1.0, 0.5) + positions[-2::-2, ..., :2] += 0.5 + sites.update({'hollow': (0.5, 0.5), 'bridge': (0.5, 0)}) + else: + if orthogonal and size[1] % 2 == 1: + raise ValueError(("Can't make orthorhombic cell with size=%r. " % + (tuple(size),)) + + 'Second number in size must be even.') + if surf == 'fcc111': + cell = (sqrt(0.5), sqrt(0.375), 1 / sqrt(3)) + if orthogonal: + positions[-1::-3, 1::2, :, 0] += 0.5 + positions[-2::-3, 1::2, :, 0] += 0.5 + positions[-3::-3, 1::2, :, 0] -= 0.5 + positions[-2::-3, ..., :2] += (0.0, 2.0 / 3) + positions[-3::-3, ..., :2] += (0.5, 1.0 / 3) + else: + positions[-2::-3, ..., :2] += (-1.0 / 3, 2.0 / 3) + positions[-3::-3, ..., :2] += (1.0 / 3, 1.0 / 3) + sites.update({'bridge': (0.5, 0), 'fcc': (1.0 / 3, 1.0 / 3), + 'hcp': (2.0 / 3, 2.0 / 3)}) + elif surf == 'diamond111': + cell = (sqrt(0.5), sqrt(0.375), 1 / sqrt(3) / 2) + assert not orthogonal + positions[-1::-6, ..., :3] += (0.0, 0.0, 0.5) + positions[-2::-6, ..., :2] += (0.0, 0.0) + positions[-3::-6, ..., :3] += (-1.0 / 3, 2.0 / 3, 0.5) + positions[-4::-6, ..., :2] += (-1.0 / 3, 2.0 / 3) + positions[-5::-6, ..., :3] += (1.0 / 3, 1.0 / 3, 0.5) + positions[-6::-6, ..., :2] += (1.0 / 3, 1.0 / 3) + elif surf == 'hcp0001': + cell = (1.0, sqrt(0.75), 0.5 * c / a) + if orthogonal: + positions[:, 1::2, :, 0] += 0.5 + positions[-2::-2, ..., :2] += (0.0, 2.0 / 3) + else: + positions[-2::-2, ..., :2] += (-1.0 / 3, 2.0 / 3) + sites.update({'bridge': (0.5, 0), 'fcc': (1.0 / 3, 1.0 / 3), + 'hcp': (2.0 / 3, 2.0 / 3)}) + elif surf == 'hcp10m10': + cell = (1.0, 0.5 * c / a, sqrt(0.75)) + assert orthogonal + positions[-2::-2, ..., 0] += 0.5 + positions[:, ::2, :, 2] += 2.0 / 3 + elif surf == 'bcc110': + cell = (1.0, sqrt(0.5), sqrt(0.5)) + if orthogonal: + positions[:, 1::2, :, 0] += 0.5 + positions[-2::-2, ..., :2] += (0.0, 1.0) + else: + positions[-2::-2, ..., :2] += (-0.5, 1.0) + sites.update({'shortbridge': (0, 0.5), + 'longbridge': (0.5, 0), + 'hollow': (0.375, 0.25)}) + elif surf == 'bcc111': + cell = (sqrt(2), sqrt(1.5), sqrt(3) / 6) + if orthogonal: + positions[-1::-3, 1::2, :, 0] += 0.5 + positions[-2::-3, 1::2, :, 0] += 0.5 + positions[-3::-3, 1::2, :, 0] -= 0.5 + positions[-2::-3, ..., :2] += (0.0, 2.0 / 3) + positions[-3::-3, ..., :2] += (0.5, 1.0 / 3) + else: + positions[-2::-3, ..., :2] += (-1.0 / 3, 2.0 / 3) + positions[-3::-3, ..., :2] += (1.0 / 3, 1.0 / 3) + sites.update({'hollow': (1.0 / 3, 1.0 / 3)}) + else: + 2 / 0 + + surface_cell = a * np.array([(cell[0], 0), + (cell[0] / 2, cell[1])]) + if not orthogonal: + cell = np.array([(cell[0], 0, 0), + (cell[0] / 2, cell[1], 0), + (0, 0, cell[2])]) + + if surface_cell is None: + surface_cell = a * np.diag(cell[:2]) + + if isinstance(cell, tuple): + cell = np.diag(cell) + + slab.set_positions(positions.reshape((-1, 3))) + slab.set_cell([a * v * n for v, n in zip(cell, size)], scale_atoms=True) + + if not periodic: + slab.cell[2] = 0.0 + + if vacuum is not None: + slab.center(vacuum, axis=2) + + if 'adsorbate_info' not in slab.info: + slab.info.update({'adsorbate_info': {}}) + + slab.info['adsorbate_info']['cell'] = surface_cell + slab.info['adsorbate_info']['sites'] = sites + return slab + + +def fcc211(symbol, size, a=None, vacuum=None, orthogonal=True): + """FCC(211) surface. + + Does not currently support special adsorption sites. + + Currently only implemented for *orthogonal=True* with size specified + as (i, j, k), where i, j, and k are number of atoms in each direction. + i must be divisible by 3 to accommodate the step width. + """ + if not orthogonal: + raise NotImplementedError('Only implemented for orthogonal ' + 'unit cells.') + if size[0] % 3 != 0: + raise NotImplementedError('First dimension of size must be ' + 'divisible by 3.') + atoms = FaceCenteredCubic(symbol, + directions=[[1, -1, -1], + [0, 2, -2], + [2, 1, 1]], + miller=(None, None, (2, 1, 1)), + latticeconstant=a, + size=(1, 1, 1), + pbc=True) + z = (size[2] + 1) // 2 + atoms = atoms.repeat((size[0] // 3, size[1], z)) + if size[2] % 2: # Odd: remove bottom layer and shrink cell. + remove_list = [atom.index for atom in atoms + if atom.z < atoms[1].z] + del atoms[remove_list] + dz = atoms[0].z + atoms.translate((0., 0., -dz)) + atoms.cell[2][2] -= dz + + atoms.cell[2] = 0.0 + atoms.pbc[2] = False + if vacuum: + atoms.center(vacuum, axis=2) + + # Renumber systematically from top down. + orders = [(atom.index, round(atom.x, 3), round(atom.y, 3), + -round(atom.z, 3), atom.index) for atom in atoms] + orders.sort(key=itemgetter(3, 1, 2)) + newatoms = atoms.copy() + for index, order in enumerate(orders): + newatoms[index].position = atoms[order[0]].position.copy() + + # Add empty 'sites' dictionary for consistency with other functions + newatoms.info['adsorbate_info'] = {'sites': {}} + return newatoms + + +def mx2(formula='MoS2', kind='2H', a=3.18, thickness=3.19, + size=(1, 1, 1), vacuum=None): + """Create three-layer 2D materials with hexagonal structure. + + For metal dichalcogenites, etc. + + The kind argument accepts '2H', which gives a mirror plane symmetry + and '1T', which gives an inversion symmetry.""" + + if kind == '2H': + basis = [(0, 0, 0), + (2 / 3, 1 / 3, 0.5 * thickness), + (2 / 3, 1 / 3, -0.5 * thickness)] + elif kind == '1T': + basis = [(0, 0, 0), + (2 / 3, 1 / 3, 0.5 * thickness), + (1 / 3, 2 / 3, -0.5 * thickness)] + else: + raise ValueError('Structure not recognized:', kind) + + cell = [[a, 0, 0], [-a / 2, a * 3**0.5 / 2, 0], [0, 0, 0]] + + atoms = Atoms(formula, cell=cell, pbc=(1, 1, 0)) + atoms.set_scaled_positions(basis) + if vacuum is not None: + atoms.center(vacuum, axis=2) + atoms = atoms.repeat(size) + return atoms + + +def graphene(formula='C2', a=2.460, size=(1, 1, 1), vacuum=None): + """Create a graphene monolayer structure.""" + cell = [[a, 0, 0], [-a / 2, a * 3**0.5 / 2, 0], [0, 0, 0]] + basis = [[0, 0, 0], [2 / 3, 1 / 3, 0]] + atoms = Atoms(formula, cell=cell, pbc=(1, 1, 0)) + atoms.set_scaled_positions(basis) + if vacuum is not None: + atoms.center(vacuum, axis=2) + atoms = atoms.repeat(size) + return atoms + + +def _all_surface_functions(): + # Convenient for debugging. + d = {} + for func in [fcc100, fcc110, bcc100, bcc110, bcc111, fcc111, hcp0001, + hcp10m10, diamond100, diamond111, fcc111, mx2, graphene]: + d[func.__name__] = func + return d diff --git a/lib/cmmde_array.py b/lib/cmmde_array.py new file mode 100644 index 0000000..e14ee48 --- /dev/null +++ b/lib/cmmde_array.py @@ -0,0 +1,102 @@ +"""Module for wrapping an array without being an array. + +This can be desirable because we would like atoms.cell to be like an array, +but we don't like atoms.positions @ atoms.cell to also be a cell, and as far +as I/we know, it's not possible to subclass array without that kind of thing +happening. + +For most methods and attributes we can just bind the name as a property: + + @property + def reshape(self): + return np.asarray(self).reshape + +For 'in-place' operations like += we need to make sure to return self +rather than the array though: + + def __iadd__(self, other): + np.asarray(self).__iadd__(other) + return self + +This module provides the @arraylike decorator which does these things +for all the interesting ndarray methods. +""" + + +from functools import update_wrapper +import numpy as np + + +inplace_methods = ['__iadd__', '__imul__', '__ipow__', '__isub__', + '__itruediv__', '__imatmul__'] + +forward_methods = ['__abs__', '__add__', '__contains__', '__eq__', + '__ge__', '__getitem__', '__gt__', '__hash__', + '__iter__', '__le__', '__len__', '__lt__', + '__mul__', '__ne__', '__neg__', '__pos__', + '__pow__', '__radd__', '__rmul__', '__rpow__', + '__rsub__', '__rtruediv__', '__setitem__', + '__sub__', '__truediv__'] + +default_methods = ['__eq__', '__le__', '__lt__', '__ge__', + '__gt__', '__ne__', '__hash__'] + +if hasattr(np.ndarray, '__matmul__'): + forward_methods += ['__matmul__', '__rmatmul__'] + + +def forward_inplace_call(name): + arraymeth = getattr(np.ndarray, name) + + def f(self, obj): + a = self.__array__() + arraymeth(a, obj) + return self + + update_wrapper(f, arraymeth) + return f + + +def wrap_array_attribute(name): + wrappee = getattr(np.ndarray, name) + if wrappee is None: # For example, __hash__ is None + assert name == '__hash__' + return None + + def attr(self): + array = np.asarray(self) + return getattr(array, name) + + update_wrapper(attr, wrappee) + + # We don't want to encourage too liberal use of the numpy methods, + # nor do we want the web docs to explode with numpy docstrings or + # break our own doctests. + # + # Therefore we cheat and remove the docstring: + attr.__doc__ = None + return property(attr) + + +def arraylike(cls): + """Decorator for being like an array without being an array. + + Poke decorators onto cls so that getting an attribute + really gets that attribute from the wrapped ndarray. + + Exceptions are made for in-place methods like +=, *=, etc. + These must return self since otherwise myobj += 1 would + magically turn into an ndarray.""" + for name in inplace_methods: + if hasattr(np.ndarray, name) and not hasattr(cls, name): + meth = forward_inplace_call(name) + setattr(cls, name, meth) + + allnames = [name for name in dir(np.ndarray) if not name.startswith('_')] + for name in forward_methods + allnames: + if hasattr(cls, name) and name not in default_methods: + continue # Was overridden -- or there's a conflict. + + prop = wrap_array_attribute(name) + setattr(cls, name, prop) + return cls diff --git a/lib/cmmde_atoms.py b/lib/cmmde_atoms.py new file mode 100644 index 0000000..3ec7228 --- /dev/null +++ b/lib/cmmde_atoms.py @@ -0,0 +1,2013 @@ +# Copyright 2008, 2009 CAMd +# (see accompanying license files for details). + +"""Definition of the Atoms class. + +This module defines the central object in the ASE package: the Atoms +object. +""" +import copy +import numbers +from math import cos, sin, pi + +import numpy as np + +import cmmde_units as units +from cmmde_unit import Atom +from cmmde_cell import Cell +from cmmde_stress import voigt_6_to_full_3x3_stress, full_3x3_to_voigt_6_stress +from ase.data import atomic_masses, atomic_masses_common +from ase.geometry import (wrap_positions, find_mic, get_angles, get_distances, + get_dihedrals) +from ase.symbols import Symbols, symbols2numbers +from ase.utils import deprecated + + +class Atoms: + """Atoms object. + + The Atoms object can represent an isolated molecule, or a + periodically repeated structure. It has a unit cell and + there may be periodic boundary conditions along any of the three + unit cell axes. + Information about the atoms (atomic numbers and position) is + stored in ndarrays. Optionally, there can be information about + tags, momenta, masses, magnetic moments and charges. + + In order to calculate energies, forces and stresses, a calculator + object has to attached to the atoms object. + + Parameters: + + symbols: str (formula) or list of str + Can be a string formula, a list of symbols or a list of + Atom objects. Examples: 'H2O', 'COPt12', ['H', 'H', 'O'], + [Atom('Ne', (x, y, z)), ...]. + positions: list of xyz-positions + Atomic positions. Anything that can be converted to an + ndarray of shape (n, 3) will do: [(x1,y1,z1), (x2,y2,z2), + ...]. + scaled_positions: list of scaled-positions + Like positions, but given in units of the unit cell. + Can not be set at the same time as positions. + numbers: list of int + Atomic numbers (use only one of symbols/numbers). + tags: list of int + Special purpose tags. + momenta: list of xyz-momenta + Momenta for all atoms. + masses: list of float + Atomic masses in atomic units. + magmoms: list of float or list of xyz-values + Magnetic moments. Can be either a single value for each atom + for collinear calculations or three numbers for each atom for + non-collinear calculations. + charges: list of float + Initial atomic charges. + cell: 3x3 matrix or length 3 or 6 vector + Unit cell vectors. Can also be given as just three + numbers for orthorhombic cells, or 6 numbers, where + first three are lengths of unit cell vectors, and the + other three are angles between them (in degrees), in following order: + [len(a), len(b), len(c), angle(b,c), angle(a,c), angle(a,b)]. + First vector will lie in x-direction, second in xy-plane, + and the third one in z-positive subspace. + Default value: [0, 0, 0]. + celldisp: Vector + Unit cell displacement vector. To visualize a displaced cell + around the center of mass of a Systems of atoms. Default value + = (0,0,0) + pbc: one or three bool + Periodic boundary conditions flags. Examples: True, + False, 0, 1, (1, 1, 0), (True, False, False). Default + value: False. + constraint: constraint object(s) + Used for applying one or more constraints during structure + optimization. + calculator: calculator object + Used to attach a calculator for calculating energies and atomic + forces. + info: dict of key-value pairs + Dictionary of key-value pairs with additional information + about the system. The following keys may be used by ase: + + - spacegroup: Spacegroup instance + - unit_cell: 'conventional' | 'primitive' | int | 3 ints + - adsorbate_info: Information about special adsorption sites + + Items in the info attribute survives copy and slicing and can + be stored in and retrieved from trajectory files given that the + key is a string, the value is JSON-compatible and, if the value is a + user-defined object, its base class is importable. One should + not make any assumptions about the existence of keys. + + Examples: + + These three are equivalent: + + >>> d = 1.104 # N2 bondlength + >>> a = Atoms('N2', [(0, 0, 0), (0, 0, d)]) + >>> a = Atoms(numbers=[7, 7], positions=[(0, 0, 0), (0, 0, d)]) + >>> a = Atoms([Atom('N', (0, 0, 0)), Atom('N', (0, 0, d))]) + + FCC gold: + + >>> a = 4.05 # Gold lattice constant + >>> b = a / 2 + >>> fcc = Atoms('Au', + ... cell=[(0, b, b), (b, 0, b), (b, b, 0)], + ... pbc=True) + + Hydrogen wire: + + >>> d = 0.9 # H-H distance + >>> h = Atoms('H', positions=[(0, 0, 0)], + ... cell=(d, 0, 0), + ... pbc=(1, 0, 0)) + """ + + ase_objtype = 'atoms' # For JSONability + + def __init__(self, symbols=None, + positions=None, numbers=None, + tags=None, momenta=None, masses=None, + magmoms=None, charges=None, + scaled_positions=None, + cell=None, pbc=None, celldisp=None, + constraint=None, + calculator=None, + info=None, + velocities=None): + + self._cellobj = Cell.new() + self._pbc = np.zeros(3, bool) + + atoms = None + + if hasattr(symbols, 'get_positions'): + atoms = symbols + symbols = None + elif (isinstance(symbols, (list, tuple)) and + len(symbols) > 0 and isinstance(symbols[0], Atom)): + # Get data from a list or tuple of Atom objects: + data = [[atom.get_raw(name) for atom in symbols] + for name in + ['position', 'number', 'tag', 'momentum', + 'mass', 'magmom', 'charge']] + atoms = self.__class__(None, *data) + symbols = None + + if atoms is not None: + # Get data from another Atoms object: + if scaled_positions is not None: + raise NotImplementedError + if symbols is None and numbers is None: + numbers = atoms.get_atomic_numbers() + if positions is None: + positions = atoms.get_positions() + if tags is None and atoms.has('tags'): + tags = atoms.get_tags() + if momenta is None and atoms.has('momenta'): + momenta = atoms.get_momenta() + if magmoms is None and atoms.has('initial_magmoms'): + magmoms = atoms.get_initial_magnetic_moments() + if masses is None and atoms.has('masses'): + masses = atoms.get_masses() + if charges is None and atoms.has('initial_charges'): + charges = atoms.get_initial_charges() + if cell is None: + cell = atoms.get_cell() + if celldisp is None: + celldisp = atoms.get_celldisp() + if pbc is None: + pbc = atoms.get_pbc() + if constraint is None: + constraint = [c.copy() for c in atoms.constraints] + if calculator is None: + calculator = atoms.calc + if info is None: + info = copy.deepcopy(atoms.info) + + self.arrays = {} + + if symbols is None: + if numbers is None: + if positions is not None: + natoms = len(positions) + elif scaled_positions is not None: + natoms = len(scaled_positions) + else: + natoms = 0 + numbers = np.zeros(natoms, int) + self.new_array('numbers', numbers, int) + else: + if numbers is not None: + raise TypeError( + 'Use only one of "symbols" and "numbers".') + else: + self.new_array('numbers', symbols2numbers(symbols), int) + + if self.numbers.ndim != 1: + raise ValueError('"numbers" must be 1-dimensional.') + + if cell is None: + cell = np.zeros((3, 3)) + self.set_cell(cell) + + if celldisp is None: + celldisp = np.zeros(shape=(3, 1)) + self.set_celldisp(celldisp) + + if positions is None: + if scaled_positions is None: + positions = np.zeros((len(self.arrays['numbers']), 3)) + else: + assert self.cell.rank == 3 + positions = np.dot(scaled_positions, self.cell) + else: + if scaled_positions is not None: + raise TypeError( + 'Use only one of "symbols" and "numbers".') + self.new_array('positions', positions, float, (3,)) + + self.set_constraint(constraint) + self.set_tags(default(tags, 0)) + self.set_masses(default(masses, None)) + self.set_initial_magnetic_moments(default(magmoms, 0.0)) + self.set_initial_charges(default(charges, 0.0)) + if pbc is None: + pbc = False + self.set_pbc(pbc) + self.set_momenta(default(momenta, (0.0, 0.0, 0.0)), + apply_constraint=False) + + if velocities is not None: + if momenta is None: + self.set_velocities(velocities) + else: + raise TypeError( + 'Use only one of "momenta" and "velocities".') + + if info is None: + self.info = {} + else: + self.info = dict(info) + + self.calc = calculator + + @property + def symbols(self): + """Get chemical symbols as a :class:`ase.symbols.Symbols` object. + + The object works like ``atoms.numbers`` except its values + are strings. It supports in-place editing.""" + return Symbols(self.numbers) + + @symbols.setter + def symbols(self, obj): + new_symbols = Symbols.fromsymbols(obj) + self.numbers[:] = new_symbols.numbers + + @deprecated(DeprecationWarning('Please use atoms.calc = calc')) + def set_calculator(self, calc=None): + """Attach calculator object. + + Please use the equivalent atoms.calc = calc instead of this + method.""" + self.calc = calc + + @deprecated(DeprecationWarning('Please use atoms.calc')) + def get_calculator(self): + """Get currently attached calculator object. + + Please use the equivalent atoms.calc instead of + atoms.get_calculator().""" + return self.calc + + @property + def calc(self): + """Calculator object.""" + return self._calc + + @calc.setter + def calc(self, calc): + self._calc = calc + if hasattr(calc, 'set_atoms'): + calc.set_atoms(self) + + @calc.deleter # type: ignore + @deprecated(DeprecationWarning('Please use atoms.calc = None')) + def calc(self): + self._calc = None + + @property # type: ignore + @deprecated('Please use atoms.cell.rank instead') + def number_of_lattice_vectors(self): + """Number of (non-zero) lattice vectors.""" + return self.cell.rank + + def set_constraint(self, constraint=None): + """Apply one or more constrains. + + The *constraint* argument must be one constraint object or a + list of constraint objects.""" + if constraint is None: + self._constraints = [] + else: + if isinstance(constraint, list): + self._constraints = constraint + elif isinstance(constraint, tuple): + self._constraints = list(constraint) + else: + self._constraints = [constraint] + + def _get_constraints(self): + return self._constraints + + def _del_constraints(self): + self._constraints = [] + + constraints = property(_get_constraints, set_constraint, _del_constraints, + 'Constraints of the atoms.') + + def set_cell(self, cell, scale_atoms=False, apply_constraint=True): + """Set unit cell vectors. + + Parameters: + + cell: 3x3 matrix or length 3 or 6 vector + Unit cell. A 3x3 matrix (the three unit cell vectors) or + just three numbers for an orthorhombic cell. Another option is + 6 numbers, which describes unit cell with lengths of unit cell + vectors and with angles between them (in degrees), in following + order: [len(a), len(b), len(c), angle(b,c), angle(a,c), + angle(a,b)]. First vector will lie in x-direction, second in + xy-plane, and the third one in z-positive subspace. + scale_atoms: bool + Fix atomic positions or move atoms with the unit cell? + Default behavior is to *not* move the atoms (scale_atoms=False). + apply_constraint: bool + Whether to apply constraints to the given cell. + + Examples: + + Two equivalent ways to define an orthorhombic cell: + + >>> atoms = Atoms('He') + >>> a, b, c = 7, 7.5, 8 + >>> atoms.set_cell([a, b, c]) + >>> atoms.set_cell([(a, 0, 0), (0, b, 0), (0, 0, c)]) + + FCC unit cell: + + >>> atoms.set_cell([(0, b, b), (b, 0, b), (b, b, 0)]) + + Hexagonal unit cell: + + >>> atoms.set_cell([a, a, c, 90, 90, 120]) + + Rhombohedral unit cell: + + >>> alpha = 77 + >>> atoms.set_cell([a, a, a, alpha, alpha, alpha]) + """ + + # Override pbcs if and only if given a Cell object: + cell = Cell.new(cell) + + # XXX not working well during initialize due to missing _constraints + if apply_constraint and hasattr(self, '_constraints'): + for constraint in self.constraints: + if hasattr(constraint, 'adjust_cell'): + constraint.adjust_cell(self, cell) + + if scale_atoms: + M = np.linalg.solve(self.cell.complete(), cell.complete()) + self.positions[:] = np.dot(self.positions, M) + + self.cell[:] = cell + + def set_celldisp(self, celldisp): + """Set the unit cell displacement vectors.""" + celldisp = np.array(celldisp, float) + self._celldisp = celldisp + + def get_celldisp(self): + """Get the unit cell displacement vectors.""" + return self._celldisp.copy() + + def get_cell(self, complete=False): + """Get the three unit cell vectors as a `class`:ase.cell.Cell` object. + + The Cell object resembles a 3x3 ndarray, and cell[i, j] + is the jth Cartesian coordinate of the ith cell vector.""" + if complete: + cell = self.cell.complete() + else: + cell = self.cell.copy() + + return cell + + @deprecated('Please use atoms.cell.cellpar() instead') + def get_cell_lengths_and_angles(self): + """Get unit cell parameters. Sequence of 6 numbers. + + First three are unit cell vector lengths and second three + are angles between them:: + + [len(a), len(b), len(c), angle(b,c), angle(a,c), angle(a,b)] + + in degrees. + """ + return self.cell.cellpar() + + @deprecated('Please use atoms.cell.reciprocal()') + def get_reciprocal_cell(self): + """Get the three reciprocal lattice vectors as a 3x3 ndarray. + + Note that the commonly used factor of 2 pi for Fourier + transforms is not included here.""" + + return self.cell.reciprocal() + + @property + def pbc(self): + """Reference to pbc-flags for in-place manipulations.""" + return self._pbc + + @pbc.setter + def pbc(self, pbc): + self._pbc[:] = pbc + + def set_pbc(self, pbc): + """Set periodic boundary condition flags.""" + self.pbc = pbc + + def get_pbc(self): + """Get periodic boundary condition flags.""" + return self.pbc.copy() + + def new_array(self, name, a, dtype=None, shape=None): + """Add new array. + + If *shape* is not *None*, the shape of *a* will be checked.""" + + if dtype is not None: + a = np.array(a, dtype, order='C') + if len(a) == 0 and shape is not None: + a.shape = (-1,) + shape + else: + if not a.flags['C_CONTIGUOUS']: + a = np.ascontiguousarray(a) + else: + a = a.copy() + + if name in self.arrays: + raise RuntimeError('Array {} already present'.format(name)) + + for b in self.arrays.values(): + if len(a) != len(b): + raise ValueError('Array "%s" has wrong length: %d != %d.' % + (name, len(a), len(b))) + break + + if shape is not None and a.shape[1:] != shape: + raise ValueError('Array "%s" has wrong shape %s != %s.' % + (name, a.shape, (a.shape[0:1] + shape))) + + self.arrays[name] = a + + def get_array(self, name, copy=True): + """Get an array. + + Returns a copy unless the optional argument copy is false. + """ + if copy: + return self.arrays[name].copy() + else: + return self.arrays[name] + + def set_array(self, name, a, dtype=None, shape=None): + """Update array. + + If *shape* is not *None*, the shape of *a* will be checked. + If *a* is *None*, then the array is deleted.""" + + b = self.arrays.get(name) + if b is None: + if a is not None: + self.new_array(name, a, dtype, shape) + else: + if a is None: + del self.arrays[name] + else: + a = np.asarray(a) + if a.shape != b.shape: + raise ValueError('Array "%s" has wrong shape %s != %s.' % + (name, a.shape, b.shape)) + b[:] = a + + def has(self, name): + """Check for existence of array. + + name must be one of: 'tags', 'momenta', 'masses', 'initial_magmoms', + 'initial_charges'.""" + # XXX extend has to calculator properties + return name in self.arrays + + def set_atomic_numbers(self, numbers): + """Set atomic numbers.""" + self.set_array('numbers', numbers, int, ()) + + def get_atomic_numbers(self): + """Get integer array of atomic numbers.""" + return self.arrays['numbers'].copy() + + def get_chemical_symbols(self): + """Get list of chemical symbol strings. + + Equivalent to ``list(atoms.symbols)``.""" + return list(self.symbols) + + def set_chemical_symbols(self, symbols): + """Set chemical symbols.""" + self.set_array('numbers', symbols2numbers(symbols), int, ()) + + def get_chemical_formula(self, mode='hill', empirical=False): + """Get the chemical formula as a string based on the chemical symbols. + + Parameters: + + mode: str + There are four different modes available: + + 'all': The list of chemical symbols are contracted to a string, + e.g. ['C', 'H', 'H', 'H', 'O', 'H'] becomes 'CHHHOH'. + + 'reduce': The same as 'all' where repeated elements are contracted + to a single symbol and a number, e.g. 'CHHHOCHHH' is reduced to + 'CH3OCH3'. + + 'hill': The list of chemical symbols are contracted to a string + following the Hill notation (alphabetical order with C and H + first), e.g. 'CHHHOCHHH' is reduced to 'C2H6O' and 'SOOHOHO' to + 'H2O4S'. This is default. + + 'metal': The list of chemical symbols (alphabetical metals, + and alphabetical non-metals) + + empirical, bool (optional, default=False) + Divide the symbol counts by their greatest common divisor to yield + an empirical formula. Only for mode `metal` and `hill`. + """ + return self.symbols.get_chemical_formula(mode, empirical) + + def set_tags(self, tags): + """Set tags for all atoms. If only one tag is supplied, it is + applied to all atoms.""" + if isinstance(tags, int): + tags = [tags] * len(self) + self.set_array('tags', tags, int, ()) + + def get_tags(self): + """Get integer array of tags.""" + if 'tags' in self.arrays: + return self.arrays['tags'].copy() + else: + return np.zeros(len(self), int) + + def set_momenta(self, momenta, apply_constraint=True): + """Set momenta.""" + if (apply_constraint and len(self.constraints) > 0 and + momenta is not None): + momenta = np.array(momenta) # modify a copy + for constraint in self.constraints: + if hasattr(constraint, 'adjust_momenta'): + constraint.adjust_momenta(self, momenta) + self.set_array('momenta', momenta, float, (3,)) + + def set_velocities(self, velocities): + """Set the momenta by specifying the velocities.""" + self.set_momenta(self.get_masses()[:, np.newaxis] * velocities) + + def get_momenta(self): + """Get array of momenta.""" + if 'momenta' in self.arrays: + return self.arrays['momenta'].copy() + else: + return np.zeros((len(self), 3)) + + def set_masses(self, masses='defaults'): + """Set atomic masses in atomic mass units. + + The array masses should contain a list of masses. In case + the masses argument is not given or for those elements of the + masses list that are None, standard values are set.""" + + if isinstance(masses, str): + if masses == 'defaults': + masses = atomic_masses[self.arrays['numbers']] + elif masses == 'most_common': + masses = atomic_masses_common[self.arrays['numbers']] + elif masses is None: + pass + elif not isinstance(masses, np.ndarray): + masses = list(masses) + for i, mass in enumerate(masses): + if mass is None: + masses[i] = atomic_masses[self.numbers[i]] + self.set_array('masses', masses, float, ()) + + def get_masses(self): + """Get array of masses in atomic mass units.""" + if 'masses' in self.arrays: + return self.arrays['masses'].copy() + else: + return atomic_masses[self.arrays['numbers']] + + def set_initial_magnetic_moments(self, magmoms=None): + """Set the initial magnetic moments. + + Use either one or three numbers for every atom (collinear + or non-collinear spins).""" + + if magmoms is None: + self.set_array('initial_magmoms', None) + else: + magmoms = np.asarray(magmoms) + self.set_array('initial_magmoms', magmoms, float, + magmoms.shape[1:]) + + def get_initial_magnetic_moments(self): + """Get array of initial magnetic moments.""" + if 'initial_magmoms' in self.arrays: + return self.arrays['initial_magmoms'].copy() + else: + return np.zeros(len(self)) + + def get_magnetic_moments(self): + """Get calculated local magnetic moments.""" + if self._calc is None: + raise RuntimeError('Atoms object has no calculator.') + return self._calc.get_magnetic_moments(self) + + def get_magnetic_moment(self): + """Get calculated total magnetic moment.""" + if self._calc is None: + raise RuntimeError('Atoms object has no calculator.') + return self._calc.get_magnetic_moment(self) + + def set_initial_charges(self, charges=None): + """Set the initial charges.""" + + if charges is None: + self.set_array('initial_charges', None) + else: + self.set_array('initial_charges', charges, float, ()) + + def get_initial_charges(self): + """Get array of initial charges.""" + if 'initial_charges' in self.arrays: + return self.arrays['initial_charges'].copy() + else: + return np.zeros(len(self)) + + def get_charges(self): + """Get calculated charges.""" + if self._calc is None: + raise RuntimeError('Atoms object has no calculator.') + try: + return self._calc.get_charges(self) + except AttributeError: + from ase.calculators.calculator import PropertyNotImplementedError + raise PropertyNotImplementedError + + def set_positions(self, newpositions, apply_constraint=True): + """Set positions, honoring any constraints. To ignore constraints, + use *apply_constraint=False*.""" + if self.constraints and apply_constraint: + newpositions = np.array(newpositions, float) + for constraint in self.constraints: + constraint.adjust_positions(self, newpositions) + + self.set_array('positions', newpositions, shape=(3,)) + + def get_positions(self, wrap=False, **wrap_kw): + """Get array of positions. + + Parameters: + + wrap: bool + wrap atoms back to the cell before returning positions + wrap_kw: (keyword=value) pairs + optional keywords `pbc`, `center`, `pretty_translation`, `eps`, + see :func:`ase.geometry.wrap_positions` + """ + if wrap: + if 'pbc' not in wrap_kw: + wrap_kw['pbc'] = self.pbc + return wrap_positions(self.positions, self.cell, **wrap_kw) + else: + return self.arrays['positions'].copy() + + def get_potential_energy(self, force_consistent=False, + apply_constraint=True): + """Calculate potential energy. + + Ask the attached calculator to calculate the potential energy and + apply constraints. Use *apply_constraint=False* to get the raw + forces. + + When supported by the calculator, either the energy extrapolated + to zero Kelvin or the energy consistent with the forces (the free + energy) can be returned. + """ + if self._calc is None: + raise RuntimeError('Atoms object has no calculator.') + if force_consistent: + energy = self._calc.get_potential_energy( + self, force_consistent=force_consistent) + else: + energy = self._calc.get_potential_energy(self) + if apply_constraint: + for constraint in self.constraints: + if hasattr(constraint, 'adjust_potential_energy'): + energy += constraint.adjust_potential_energy(self) + return energy + + def get_properties(self, properties): + """This method is experimental; currently for internal use.""" + # XXX Something about constraints. + if self._calc is None: + raise RuntimeError('Atoms object has no calculator.') + return self._calc.calculate_properties(self, properties) + + def get_potential_energies(self): + """Calculate the potential energies of all the atoms. + + Only available with calculators supporting per-atom energies + (e.g. classical potentials). + """ + if self._calc is None: + raise RuntimeError('Atoms object has no calculator.') + return self._calc.get_potential_energies(self) + + def get_kinetic_energy(self): + """Get the kinetic energy.""" + momenta = self.arrays.get('momenta') + if momenta is None: + return 0.0 + return 0.5 * np.vdot(momenta, self.get_velocities()) + + def get_velocities(self): + """Get array of velocities.""" + momenta = self.get_momenta() + masses = self.get_masses() + return momenta / masses[:, np.newaxis] + + def get_total_energy(self): + """Get the total energy - potential plus kinetic energy.""" + return self.get_potential_energy() + self.get_kinetic_energy() + + def get_forces(self, apply_constraint=True, md=False): + """Calculate atomic forces. + + Ask the attached calculator to calculate the forces and apply + constraints. Use *apply_constraint=False* to get the raw + forces. + + For molecular dynamics (md=True) we don't apply the constraint + to the forces but to the momenta. When holonomic constraints for + rigid linear triatomic molecules are present, ask the constraints + to redistribute the forces within each triple defined in the + constraints (required for molecular dynamics with this type of + constraints).""" + + if self._calc is None: + raise RuntimeError('Atoms object has no calculator.') + forces = self._calc.get_forces(self) + + if apply_constraint: + # We need a special md flag here because for MD we want + # to skip real constraints but include special "constraints" + # Like Hookean. + for constraint in self.constraints: + if md and hasattr(constraint, 'redistribute_forces_md'): + constraint.redistribute_forces_md(self, forces) + if not md or hasattr(constraint, 'adjust_potential_energy'): + constraint.adjust_forces(self, forces) + return forces + + # Informs calculators (e.g. Asap) that ideal gas contribution is added here. + _ase_handles_dynamic_stress = True + + def get_stress(self, voigt=True, apply_constraint=True, + include_ideal_gas=False): + """Calculate stress tensor. + + Returns an array of the six independent components of the + symmetric stress tensor, in the traditional Voigt order + (xx, yy, zz, yz, xz, xy) or as a 3x3 matrix. Default is Voigt + order. + + The ideal gas contribution to the stresses is added if the + atoms have momenta and ``include_ideal_gas`` is set to True. + """ + + if self._calc is None: + raise RuntimeError('Atoms object has no calculator.') + + stress = self._calc.get_stress(self) + shape = stress.shape + + if shape == (3, 3): + # Convert to the Voigt form before possibly applying + # constraints and adding the dynamic part of the stress + # (the "ideal gas contribution"). + stress = full_3x3_to_voigt_6_stress(stress) + else: + assert shape == (6,) + + if apply_constraint: + for constraint in self.constraints: + if hasattr(constraint, 'adjust_stress'): + constraint.adjust_stress(self, stress) + + # Add ideal gas contribution, if applicable + if include_ideal_gas and self.has('momenta'): + stresscomp = np.array([[0, 5, 4], [5, 1, 3], [4, 3, 2]]) + p = self.get_momenta() + masses = self.get_masses() + invmass = 1.0 / masses + invvol = 1.0 / self.get_volume() + for alpha in range(3): + for beta in range(alpha, 3): + stress[stresscomp[alpha, beta]] -= ( + p[:, alpha] * p[:, beta] * invmass).sum() * invvol + + if voigt: + return stress + else: + return voigt_6_to_full_3x3_stress(stress) + + def get_stresses(self, include_ideal_gas=False, voigt=True): + """Calculate the stress-tensor of all the atoms. + + Only available with calculators supporting per-atom energies and + stresses (e.g. classical potentials). Even for such calculators + there is a certain arbitrariness in defining per-atom stresses. + + The ideal gas contribution to the stresses is added if the + atoms have momenta and ``include_ideal_gas`` is set to True. + """ + if self._calc is None: + raise RuntimeError('Atoms object has no calculator.') + stresses = self._calc.get_stresses(self) + + # make sure `stresses` are in voigt form + if np.shape(stresses)[1:] == (3, 3): + stresses_voigt = [full_3x3_to_voigt_6_stress(s) for s in stresses] + stresses = np.array(stresses_voigt) + + # REMARK: The ideal gas contribution is intensive, i.e., the volume + # is divided out. We currently don't check if `stresses` are intensive + # as well, i.e., if `a.get_stresses.sum(axis=0) == a.get_stress()`. + # It might be good to check this here, but adds computational overhead. + + if include_ideal_gas and self.has('momenta'): + stresscomp = np.array([[0, 5, 4], [5, 1, 3], [4, 3, 2]]) + if hasattr(self._calc, 'get_atomic_volumes'): + invvol = 1.0 / self._calc.get_atomic_volumes() + else: + invvol = self.get_global_number_of_atoms() / self.get_volume() + p = self.get_momenta() + invmass = 1.0 / self.get_masses() + for alpha in range(3): + for beta in range(alpha, 3): + stresses[:, stresscomp[alpha, beta]] -= ( + p[:, alpha] * p[:, beta] * invmass * invvol) + if voigt: + return stresses + else: + stresses_3x3 = [voigt_6_to_full_3x3_stress(s) for s in stresses] + return np.array(stresses_3x3) + + def get_dipole_moment(self): + """Calculate the electric dipole moment for the atoms object. + + Only available for calculators which has a get_dipole_moment() + method.""" + + if self._calc is None: + raise RuntimeError('Atoms object has no calculator.') + return self._calc.get_dipole_moment(self) + + def copy(self): + """Return a copy.""" + atoms = self.__class__(cell=self.cell, pbc=self.pbc, info=self.info, + celldisp=self._celldisp.copy()) + + atoms.arrays = {} + for name, a in self.arrays.items(): + atoms.arrays[name] = a.copy() + atoms.constraints = copy.deepcopy(self.constraints) + return atoms + + def todict(self): + """For basic JSON (non-database) support.""" + d = dict(self.arrays) + d['cell'] = np.asarray(self.cell) + d['pbc'] = self.pbc + if self._celldisp.any(): + d['celldisp'] = self._celldisp + if self.constraints: + d['constraints'] = self.constraints + if self.info: + d['info'] = self.info + # Calculator... trouble. + return d + + @classmethod + def fromdict(cls, dct): + """Rebuild atoms object from dictionary representation (todict).""" + dct = dct.copy() + kw = {} + for name in ['numbers', 'positions', 'cell', 'pbc']: + kw[name] = dct.pop(name) + + constraints = dct.pop('constraints', None) + if constraints: + from ase.constraints import dict2constraint + constraints = [dict2constraint(d) for d in constraints] + + info = dct.pop('info', None) + + atoms = cls(constraint=constraints, + celldisp=dct.pop('celldisp', None), + info=info, **kw) + natoms = len(atoms) + + # Some arrays are named differently from the atoms __init__ keywords. + # Also, there may be custom arrays. Hence we set them directly: + for name, arr in dct.items(): + assert len(arr) == natoms, name + assert isinstance(arr, np.ndarray) + atoms.arrays[name] = arr + return atoms + + def __len__(self): + return len(self.arrays['positions']) + + def get_number_of_atoms(self): + """Deprecated, please do not use. + + You probably want len(atoms). Or if your atoms are distributed, + use (and see) get_global_number_of_atoms().""" + import warnings + warnings.warn('Use get_global_number_of_atoms() instead', + np.VisibleDeprecationWarning) + return len(self) + + def get_global_number_of_atoms(self): + """Returns the global number of atoms in a distributed-atoms parallel + simulation. + + DO NOT USE UNLESS YOU KNOW WHAT YOU ARE DOING! + + Equivalent to len(atoms) in the standard ASE Atoms class. You should + normally use len(atoms) instead. This function's only purpose is to + make compatibility between ASE and Asap easier to maintain by having a + few places in ASE use this function instead. It is typically only + when counting the global number of degrees of freedom or in similar + situations. + """ + return len(self) + + def __repr__(self): + tokens = [] + + N = len(self) + if N <= 60: + symbols = self.get_chemical_formula('reduce') + else: + symbols = self.get_chemical_formula('hill') + tokens.append("symbols='{0}'".format(symbols)) + + if self.pbc.any() and not self.pbc.all(): + tokens.append('pbc={0}'.format(self.pbc.tolist())) + else: + tokens.append('pbc={0}'.format(self.pbc[0])) + + cell = self.cell + if cell: + if cell.orthorhombic: + cell = cell.lengths().tolist() + else: + cell = cell.tolist() + tokens.append('cell={0}'.format(cell)) + + for name in sorted(self.arrays): + if name in ['numbers', 'positions']: + continue + tokens.append('{0}=...'.format(name)) + + if self.constraints: + if len(self.constraints) == 1: + constraint = self.constraints[0] + else: + constraint = self.constraints + tokens.append('constraint={0}'.format(repr(constraint))) + + if self._calc is not None: + tokens.append('calculator={0}(...)' + .format(self._calc.__class__.__name__)) + + return '{0}({1})'.format(self.__class__.__name__, ', '.join(tokens)) + + def __add__(self, other): + atoms = self.copy() + atoms += other + return atoms + + def extend(self, other): + """Extend atoms object by appending atoms from *other*.""" + if isinstance(other, Atom): + other = self.__class__([other]) + + n1 = len(self) + n2 = len(other) + + for name, a1 in self.arrays.items(): + a = np.zeros((n1 + n2,) + a1.shape[1:], a1.dtype) + a[:n1] = a1 + if name == 'masses': + a2 = other.get_masses() + else: + a2 = other.arrays.get(name) + if a2 is not None: + a[n1:] = a2 + self.arrays[name] = a + + for name, a2 in other.arrays.items(): + if name in self.arrays: + continue + a = np.empty((n1 + n2,) + a2.shape[1:], a2.dtype) + a[n1:] = a2 + if name == 'masses': + a[:n1] = self.get_masses()[:n1] + else: + a[:n1] = 0 + + self.set_array(name, a) + + def __iadd__(self, other): + self.extend(other) + return self + + def append(self, atom): + """Append atom to end.""" + self.extend(self.__class__([atom])) + + def __iter__(self): + for i in range(len(self)): + yield self[i] + + def __getitem__(self, i): + """Return a subset of the atoms. + + i -- scalar integer, list of integers, or slice object + describing which atoms to return. + + If i is a scalar, return an Atom object. If i is a list or a + slice, return an Atoms object with the same cell, pbc, and + other associated info as the original Atoms object. The + indices of the constraints will be shuffled so that they match + the indexing in the subset returned. + + """ + + if isinstance(i, numbers.Integral): + natoms = len(self) + if i < -natoms or i >= natoms: + raise IndexError('Index out of range.') + + return Atom(atoms=self, index=i) + elif not isinstance(i, slice): + i = np.array(i) + # if i is a mask + if i.dtype == bool: + if len(i) != len(self): + raise IndexError('Length of mask {} must equal ' + 'number of atoms {}' + .format(len(i), len(self))) + i = np.arange(len(self))[i] + + import copy + + conadd = [] + # Constraints need to be deepcopied, but only the relevant ones. + for con in copy.deepcopy(self.constraints): + try: + con.index_shuffle(self, i) + except (IndexError, NotImplementedError): + pass + else: + conadd.append(con) + + atoms = self.__class__(cell=self.cell, pbc=self.pbc, info=self.info, + # should be communicated to the slice as well + celldisp=self._celldisp) + # TODO: Do we need to shuffle indices in adsorbate_info too? + + atoms.arrays = {} + for name, a in self.arrays.items(): + atoms.arrays[name] = a[i].copy() + + atoms.constraints = conadd + return atoms + + def __delitem__(self, i): + from ase.constraints import FixAtoms + for c in self._constraints: + if not isinstance(c, FixAtoms): + raise RuntimeError('Remove constraint using set_constraint() ' + 'before deleting atoms.') + + if isinstance(i, list) and len(i) > 0: + # Make sure a list of booleans will work correctly and not be + # interpreted at 0 and 1 indices. + i = np.array(i) + + if len(self._constraints) > 0: + n = len(self) + i = np.arange(n)[i] + if isinstance(i, int): + i = [i] + constraints = [] + for c in self._constraints: + c = c.delete_atoms(i, n) + if c is not None: + constraints.append(c) + self.constraints = constraints + + mask = np.ones(len(self), bool) + mask[i] = False + for name, a in self.arrays.items(): + self.arrays[name] = a[mask] + + def pop(self, i=-1): + """Remove and return atom at index *i* (default last).""" + atom = self[i] + atom.cut_reference_to_atoms() + del self[i] + return atom + + def __imul__(self, m): + """In-place repeat of atoms.""" + if isinstance(m, int): + m = (m, m, m) + + for x, vec in zip(m, self.cell): + if x != 1 and not vec.any(): + raise ValueError('Cannot repeat along undefined lattice ' + 'vector') + + M = np.product(m) + n = len(self) + + for name, a in self.arrays.items(): + self.arrays[name] = np.tile(a, (M,) + (1,) * (len(a.shape) - 1)) + + positions = self.arrays['positions'] + i0 = 0 + for m0 in range(m[0]): + for m1 in range(m[1]): + for m2 in range(m[2]): + i1 = i0 + n + positions[i0:i1] += np.dot((m0, m1, m2), self.cell) + i0 = i1 + + if self.constraints is not None: + self.constraints = [c.repeat(m, n) for c in self.constraints] + + self.cell = np.array([m[c] * self.cell[c] for c in range(3)]) + + return self + + def repeat(self, rep): + """Create new repeated atoms object. + + The *rep* argument should be a sequence of three positive + integers like *(2,3,1)* or a single integer (*r*) equivalent + to *(r,r,r)*.""" + + atoms = self.copy() + atoms *= rep + return atoms + + def __mul__(self, rep): + return self.repeat(rep) + + def translate(self, displacement): + """Translate atomic positions. + + The displacement argument can be a float an xyz vector or an + nx3 array (where n is the number of atoms).""" + + self.arrays['positions'] += np.array(displacement) + + def center(self, vacuum=None, axis=(0, 1, 2), about=None): + """Center atoms in unit cell. + + Centers the atoms in the unit cell, so there is the same + amount of vacuum on all sides. + + vacuum: float (default: None) + If specified adjust the amount of vacuum when centering. + If vacuum=10.0 there will thus be 10 Angstrom of vacuum + on each side. + axis: int or sequence of ints + Axis or axes to act on. Default: Act on all axes. + about: float or array (default: None) + If specified, center the atoms about . + I.e., about=(0., 0., 0.) (or just "about=0.", interpreted + identically), to center about the origin. + """ + + # Find the orientations of the faces of the unit cell + cell = self.cell.complete() + dirs = np.zeros_like(cell) + + lengths = cell.lengths() + for i in range(3): + dirs[i] = np.cross(cell[i - 1], cell[i - 2]) + dirs[i] /= np.linalg.norm(dirs[i]) + if dirs[i] @ cell[i] < 0.0: + dirs[i] *= -1 + + if isinstance(axis, int): + axes = (axis,) + else: + axes = axis + + # Now, decide how much each basis vector should be made longer + pos = self.positions + longer = np.zeros(3) + shift = np.zeros(3) + for i in axes: + if len(pos): + scalarprod = pos @ dirs[i] + p0 = scalarprod.min() + p1 = scalarprod.max() + else: + p0 = 0 + p1 = 0 + height = cell[i] @ dirs[i] + if vacuum is not None: + lng = (p1 - p0 + 2 * vacuum) - height + else: + lng = 0.0 # Do not change unit cell size! + top = lng + height - p1 + shf = 0.5 * (top - p0) + cosphi = cell[i] @ dirs[i] / lengths[i] + longer[i] = lng / cosphi + shift[i] = shf / cosphi + + # Now, do it! + translation = np.zeros(3) + for i in axes: + nowlen = lengths[i] + if vacuum is not None: + self.cell[i] = cell[i] * (1 + longer[i] / nowlen) + translation += shift[i] * cell[i] / nowlen + + # We calculated translations using the completed cell, + # so directions without cell vectors will have been centered + # along a "fake" vector of length 1. + # Therefore, we adjust by -0.5: + if not any(self.cell[i]): + translation[i] -= 0.5 + + # Optionally, translate to center about a point in space. + if about is not None: + for vector in self.cell: + translation -= vector / 2.0 + translation += about + + self.positions += translation + + def get_center_of_mass(self, scaled=False): + """Get the center of mass. + + If scaled=True the center of mass in scaled coordinates + is returned.""" + masses = self.get_masses() + com = masses @ self.positions / masses.sum() + if scaled: + return self.cell.scaled_positions(com) + else: + return com + + def set_center_of_mass(self, com, scaled=False): + """Set the center of mass. + + If scaled=True the center of mass is expected in scaled coordinates. + Constraints are considered for scaled=False. + """ + old_com = self.get_center_of_mass(scaled=scaled) + difference = old_com - com + if scaled: + self.set_scaled_positions(self.get_scaled_positions() + difference) + else: + self.set_positions(self.get_positions() + difference) + + def get_moments_of_inertia(self, vectors=False): + """Get the moments of inertia along the principal axes. + + The three principal moments of inertia are computed from the + eigenvalues of the symmetric inertial tensor. Periodic boundary + conditions are ignored. Units of the moments of inertia are + amu*angstrom**2. + """ + com = self.get_center_of_mass() + positions = self.get_positions() + positions -= com # translate center of mass to origin + masses = self.get_masses() + + # Initialize elements of the inertial tensor + I11 = I22 = I33 = I12 = I13 = I23 = 0.0 + for i in range(len(self)): + x, y, z = positions[i] + m = masses[i] + + I11 += m * (y ** 2 + z ** 2) + I22 += m * (x ** 2 + z ** 2) + I33 += m * (x ** 2 + y ** 2) + I12 += -m * x * y + I13 += -m * x * z + I23 += -m * y * z + + I = np.array([[I11, I12, I13], + [I12, I22, I23], + [I13, I23, I33]]) + + evals, evecs = np.linalg.eigh(I) + if vectors: + return evals, evecs.transpose() + else: + return evals + + def get_angular_momentum(self): + """Get total angular momentum with respect to the center of mass.""" + com = self.get_center_of_mass() + positions = self.get_positions() + positions -= com # translate center of mass to origin + return np.cross(positions, self.get_momenta()).sum(0) + + def rotate(self, a, v, center=(0, 0, 0), rotate_cell=False): + """Rotate atoms based on a vector and an angle, or two vectors. + + Parameters: + + a = None: + Angle that the atoms is rotated around the vector 'v'. 'a' + can also be a vector and then 'a' is rotated + into 'v'. + + v: + Vector to rotate the atoms around. Vectors can be given as + strings: 'x', '-x', 'y', ... . + + center = (0, 0, 0): + The center is kept fixed under the rotation. Use 'COM' to fix + the center of mass, 'COP' to fix the center of positions or + 'COU' to fix the center of cell. + + rotate_cell = False: + If true the cell is also rotated. + + Examples: + + Rotate 90 degrees around the z-axis, so that the x-axis is + rotated into the y-axis: + + >>> atoms = Atoms() + >>> atoms.rotate(90, 'z') + >>> atoms.rotate(90, (0, 0, 1)) + >>> atoms.rotate(-90, '-z') + >>> atoms.rotate('x', 'y') + >>> atoms.rotate((1, 0, 0), (0, 1, 0)) + """ + + if not isinstance(a, numbers.Real): + a, v = v, a + + norm = np.linalg.norm + v = string2vector(v) + + normv = norm(v) + + if normv == 0.0: + raise ZeroDivisionError('Cannot rotate: norm(v) == 0') + + if isinstance(a, numbers.Real): + a *= pi / 180 + v /= normv + c = cos(a) + s = sin(a) + else: + v2 = string2vector(a) + v /= normv + normv2 = np.linalg.norm(v2) + if normv2 == 0: + raise ZeroDivisionError('Cannot rotate: norm(a) == 0') + v2 /= norm(v2) + c = np.dot(v, v2) + v = np.cross(v, v2) + s = norm(v) + # In case *v* and *a* are parallel, np.cross(v, v2) vanish + # and can't be used as a rotation axis. However, in this + # case any rotation axis perpendicular to v2 will do. + eps = 1e-7 + if s < eps: + v = np.cross((0, 0, 1), v2) + if norm(v) < eps: + v = np.cross((1, 0, 0), v2) + assert norm(v) >= eps + elif s > 0: + v /= s + + center = self._centering_as_array(center) + + p = self.arrays['positions'] - center + self.arrays['positions'][:] = (c * p - + np.cross(p, s * v) + + np.outer(np.dot(p, v), (1.0 - c) * v) + + center) + if rotate_cell: + rotcell = self.get_cell() + rotcell[:] = (c * rotcell - + np.cross(rotcell, s * v) + + np.outer(np.dot(rotcell, v), (1.0 - c) * v)) + self.set_cell(rotcell) + + def _centering_as_array(self, center): + if isinstance(center, str): + if center.lower() == 'com': + center = self.get_center_of_mass() + elif center.lower() == 'cop': + center = self.get_positions().mean(axis=0) + elif center.lower() == 'cou': + center = self.get_cell().sum(axis=0) / 2 + else: + raise ValueError('Cannot interpret center') + else: + center = np.array(center, float) + return center + + def euler_rotate(self, phi=0.0, theta=0.0, psi=0.0, center=(0, 0, 0)): + """Rotate atoms via Euler angles (in degrees). + + See e.g http://mathworld.wolfram.com/EulerAngles.html for explanation. + + Parameters: + + center : + The point to rotate about. A sequence of length 3 with the + coordinates, or 'COM' to select the center of mass, 'COP' to + select center of positions or 'COU' to select center of cell. + phi : + The 1st rotation angle around the z axis. + theta : + Rotation around the x axis. + psi : + 2nd rotation around the z axis. + + """ + center = self._centering_as_array(center) + + phi *= pi / 180 + theta *= pi / 180 + psi *= pi / 180 + + # First move the molecule to the origin In contrast to MATLAB, + # numpy broadcasts the smaller array to the larger row-wise, + # so there is no need to play with the Kronecker product. + rcoords = self.positions - center + # First Euler rotation about z in matrix form + D = np.array(((cos(phi), sin(phi), 0.), + (-sin(phi), cos(phi), 0.), + (0., 0., 1.))) + # Second Euler rotation about x: + C = np.array(((1., 0., 0.), + (0., cos(theta), sin(theta)), + (0., -sin(theta), cos(theta)))) + # Third Euler rotation, 2nd rotation about z: + B = np.array(((cos(psi), sin(psi), 0.), + (-sin(psi), cos(psi), 0.), + (0., 0., 1.))) + # Total Euler rotation + A = np.dot(B, np.dot(C, D)) + # Do the rotation + rcoords = np.dot(A, np.transpose(rcoords)) + # Move back to the rotation point + self.positions = np.transpose(rcoords) + center + + def get_dihedral(self, a0, a1, a2, a3, mic=False): + """Calculate dihedral angle. + + Calculate dihedral angle (in degrees) between the vectors a0->a1 + and a2->a3. + + Use mic=True to use the Minimum Image Convention and calculate the + angle across periodic boundaries. + """ + return self.get_dihedrals([[a0, a1, a2, a3]], mic=mic)[0] + + def get_dihedrals(self, indices, mic=False): + """Calculate dihedral angles. + + Calculate dihedral angles (in degrees) between the list of vectors + a0->a1 and a2->a3, where a0, a1, a2 and a3 are in each row of indices. + + Use mic=True to use the Minimum Image Convention and calculate the + angles across periodic boundaries. + """ + indices = np.array(indices) + assert indices.shape[1] == 4 + + a0s = self.positions[indices[:, 0]] + a1s = self.positions[indices[:, 1]] + a2s = self.positions[indices[:, 2]] + a3s = self.positions[indices[:, 3]] + + # vectors 0->1, 1->2, 2->3 + v0 = a1s - a0s + v1 = a2s - a1s + v2 = a3s - a2s + + cell = None + pbc = None + + if mic: + cell = self.cell + pbc = self.pbc + + return get_dihedrals(v0, v1, v2, cell=cell, pbc=pbc) + + def _masked_rotate(self, center, axis, diff, mask): + # do rotation of subgroup by copying it to temporary atoms object + # and then rotating that + # + # recursive object definition might not be the most elegant thing, + # more generally useful might be a rotation function with a mask? + group = self.__class__() + for i in range(len(self)): + if mask[i]: + group += self[i] + group.translate(-center) + group.rotate(diff * 180 / pi, axis) + group.translate(center) + # set positions in original atoms object + j = 0 + for i in range(len(self)): + if mask[i]: + self.positions[i] = group[j].position + j += 1 + + def set_dihedral(self, a1, a2, a3, a4, angle, + mask=None, indices=None): + """Set the dihedral angle (degrees) between vectors a1->a2 and + a3->a4 by changing the atom indexed by a4. + + If mask is not None, all the atoms described in mask + (read: the entire subgroup) are moved. Alternatively to the mask, + the indices of the atoms to be rotated can be supplied. If both + *mask* and *indices* are given, *indices* overwrites *mask*. + + **Important**: If *mask* or *indices* is given and does not contain + *a4*, *a4* will NOT be moved. In most cases you therefore want + to include *a4* in *mask*/*indices*. + + Example: the following defines a very crude + ethane-like molecule and twists one half of it by 30 degrees. + + >>> atoms = Atoms('HHCCHH', [[-1, 1, 0], [-1, -1, 0], [0, 0, 0], + ... [1, 0, 0], [2, 1, 0], [2, -1, 0]]) + >>> atoms.set_dihedral(1, 2, 3, 4, 210, mask=[0, 0, 0, 1, 1, 1]) + """ + + angle *= pi / 180 + + # if not provided, set mask to the last atom in the + # dihedral description + if mask is None and indices is None: + mask = np.zeros(len(self)) + mask[a4] = 1 + elif indices is not None: + mask = [index in indices for index in range(len(self))] + + # compute necessary in dihedral change, from current value + current = self.get_dihedral(a1, a2, a3, a4) * pi / 180 + diff = angle - current + axis = self.positions[a3] - self.positions[a2] + center = self.positions[a3] + self._masked_rotate(center, axis, diff, mask) + + def rotate_dihedral(self, a1, a2, a3, a4, + angle=None, mask=None, indices=None): + """Rotate dihedral angle. + + Same usage as in :meth:`ase.Atoms.set_dihedral`: Rotate a group by a + predefined dihedral angle, starting from its current configuration. + """ + start = self.get_dihedral(a1, a2, a3, a4) + self.set_dihedral(a1, a2, a3, a4, angle + start, mask, indices) + + def get_angle(self, a1, a2, a3, mic=False): + """Get angle formed by three atoms. + + Calculate angle in degrees between the vectors a2->a1 and + a2->a3. + + Use mic=True to use the Minimum Image Convention and calculate the + angle across periodic boundaries. + """ + return self.get_angles([[a1, a2, a3]], mic=mic)[0] + + def get_angles(self, indices, mic=False): + """Get angle formed by three atoms for multiple groupings. + + Calculate angle in degrees between vectors between atoms a2->a1 + and a2->a3, where a1, a2, and a3 are in each row of indices. + + Use mic=True to use the Minimum Image Convention and calculate + the angle across periodic boundaries. + """ + indices = np.array(indices) + assert indices.shape[1] == 3 + + a1s = self.positions[indices[:, 0]] + a2s = self.positions[indices[:, 1]] + a3s = self.positions[indices[:, 2]] + + v12 = a1s - a2s + v32 = a3s - a2s + + cell = None + pbc = None + + if mic: + cell = self.cell + pbc = self.pbc + + return get_angles(v12, v32, cell=cell, pbc=pbc) + + def set_angle(self, a1, a2=None, a3=None, angle=None, mask=None, + indices=None, add=False): + """Set angle (in degrees) formed by three atoms. + + Sets the angle between vectors *a2*->*a1* and *a2*->*a3*. + + If *add* is `True`, the angle will be changed by the value given. + + Same usage as in :meth:`ase.Atoms.set_dihedral`. + If *mask* and *indices* + are given, *indices* overwrites *mask*. If *mask* and *indices* + are not set, only *a3* is moved.""" + + if any(a is None for a in [a2, a3, angle]): + raise ValueError('a2, a3, and angle must not be None') + + # If not provided, set mask to the last atom in the angle description + if mask is None and indices is None: + mask = np.zeros(len(self)) + mask[a3] = 1 + elif indices is not None: + mask = [index in indices for index in range(len(self))] + + if add: + diff = angle + else: + # Compute necessary in angle change, from current value + diff = angle - self.get_angle(a1, a2, a3) + + diff *= pi / 180 + # Do rotation of subgroup by copying it to temporary atoms object and + # then rotating that + v10 = self.positions[a1] - self.positions[a2] + v12 = self.positions[a3] - self.positions[a2] + v10 /= np.linalg.norm(v10) + v12 /= np.linalg.norm(v12) + axis = np.cross(v10, v12) + center = self.positions[a2] + self._masked_rotate(center, axis, diff, mask) + + def rattle(self, stdev=0.001, seed=None, rng=None): + """Randomly displace atoms. + + This method adds random displacements to the atomic positions, + taking a possible constraint into account. The random numbers are + drawn from a normal distribution of standard deviation stdev. + + For a parallel calculation, it is important to use the same + seed on all processors! """ + + if seed is not None and rng is not None: + raise ValueError('Please do not provide both seed and rng.') + + if rng is None: + if seed is None: + seed = 42 + rng = np.random.RandomState(seed) + positions = self.arrays['positions'] + self.set_positions(positions + + rng.normal(scale=stdev, size=positions.shape)) + + def get_distance(self, a0, a1, mic=False, vector=False): + """Return distance between two atoms. + + Use mic=True to use the Minimum Image Convention. + vector=True gives the distance vector (from a0 to a1). + """ + return self.get_distances(a0, [a1], mic=mic, vector=vector)[0] + + def get_distances(self, a, indices, mic=False, vector=False): + """Return distances of atom No.i with a list of atoms. + + Use mic=True to use the Minimum Image Convention. + vector=True gives the distance vector (from a to self[indices]). + """ + R = self.arrays['positions'] + p1 = [R[a]] + p2 = R[indices] + + cell = None + pbc = None + + if mic: + cell = self.cell + pbc = self.pbc + + D, D_len = get_distances(p1, p2, cell=cell, pbc=pbc) + + if vector: + D.shape = (-1, 3) + return D + else: + D_len.shape = (-1,) + return D_len + + def get_all_distances(self, mic=False, vector=False): + """Return distances of all of the atoms with all of the atoms. + + Use mic=True to use the Minimum Image Convention. + """ + R = self.arrays['positions'] + + cell = None + pbc = None + + if mic: + cell = self.cell + pbc = self.pbc + + D, D_len = get_distances(R, cell=cell, pbc=pbc) + + if vector: + return D + else: + return D_len + + def set_distance(self, a0, a1, distance, fix=0.5, mic=False, + mask=None, indices=None, add=False, factor=False): + """Set the distance between two atoms. + + Set the distance between atoms *a0* and *a1* to *distance*. + By default, the center of the two atoms will be fixed. Use + *fix=0* to fix the first atom, *fix=1* to fix the second + atom and *fix=0.5* (default) to fix the center of the bond. + + If *mask* or *indices* are set (*mask* overwrites *indices*), + only the atoms defined there are moved + (see :meth:`ase.Atoms.set_dihedral`). + + When *add* is true, the distance is changed by the value given. + In combination + with *factor* True, the value given is a factor scaling the distance. + + It is assumed that the atoms in *mask*/*indices* move together + with *a1*. If *fix=1*, only *a0* will therefore be moved.""" + + if a0 % len(self) == a1 % len(self): + raise ValueError('a0 and a1 must not be the same') + + if add: + oldDist = self.get_distance(a0, a1, mic=mic) + if factor: + newDist = oldDist * distance + else: + newDist = oldDist + distance + self.set_distance(a0, a1, newDist, fix=fix, mic=mic, + mask=mask, indices=indices, add=False, + factor=False) + return + + R = self.arrays['positions'] + D = np.array([R[a1] - R[a0]]) + + if mic: + D, D_len = find_mic(D, self.cell, self.pbc) + else: + D_len = np.array([np.sqrt((D**2).sum())]) + x = 1.0 - distance / D_len[0] + + if mask is None and indices is None: + indices = [a0, a1] + elif mask: + indices = [i for i in range(len(self)) if mask[i]] + + for i in indices: + if i == a0: + R[a0] += (x * fix) * D[0] + else: + R[i] -= (x * (1.0 - fix)) * D[0] + + def get_scaled_positions(self, wrap=True): + """Get positions relative to unit cell. + + If wrap is True, atoms outside the unit cell will be wrapped into + the cell in those directions with periodic boundary conditions + so that the scaled coordinates are between zero and one. + + If any cell vectors are zero, the corresponding coordinates + are evaluated as if the cell were completed using + ``cell.complete()``. This means coordinates will be Cartesian + as long as the non-zero cell vectors span a Cartesian axis or + plane.""" + + fractional = self.cell.scaled_positions(self.positions) + + if wrap: + for i, periodic in enumerate(self.pbc): + if periodic: + # Yes, we need to do it twice. + # See the scaled_positions.py test. + fractional[:, i] %= 1.0 + fractional[:, i] %= 1.0 + + return fractional + + def set_scaled_positions(self, scaled): + """Set positions relative to unit cell.""" + self.positions[:] = self.cell.cartesian_positions(scaled) + + def wrap(self, **wrap_kw): + """Wrap positions to unit cell. + + Parameters: + + wrap_kw: (keyword=value) pairs + optional keywords `pbc`, `center`, `pretty_translation`, `eps`, + see :func:`ase.geometry.wrap_positions` + """ + + if 'pbc' not in wrap_kw: + wrap_kw['pbc'] = self.pbc + + self.positions[:] = self.get_positions(wrap=True, **wrap_kw) + + def get_temperature(self): + """Get the temperature in Kelvin.""" + dof = len(self) * 3 + for constraint in self._constraints: + dof -= constraint.get_removed_dof(self) + ekin = self.get_kinetic_energy() + return 2 * ekin / (dof * units.kB) + + def __eq__(self, other): + """Check for identity of two atoms objects. + + Identity means: same positions, atomic numbers, unit cell and + periodic boundary conditions.""" + if not isinstance(other, Atoms): + return False + a = self.arrays + b = other.arrays + return (len(self) == len(other) and + (a['positions'] == b['positions']).all() and + (a['numbers'] == b['numbers']).all() and + (self.cell == other.cell).all() and + (self.pbc == other.pbc).all()) + + def __ne__(self, other): + """Check if two atoms objects are not equal. + + Any differences in positions, atomic numbers, unit cell or + periodic boundary condtions make atoms objects not equal. + """ + eq = self.__eq__(other) + if eq is NotImplemented: + return eq + else: + return not eq + + # @deprecated('Please use atoms.cell.volume') + # We kind of want to deprecate this, but the ValueError behaviour + # might be desirable. Should we do this? + def get_volume(self): + """Get volume of unit cell.""" + if self.cell.rank != 3: + raise ValueError( + 'You have {0} lattice vectors: volume not defined' + .format(self.cell.rank)) + return self.cell.volume + + def _get_positions(self): + """Return reference to positions-array for in-place manipulations.""" + return self.arrays['positions'] + + def _set_positions(self, pos): + """Set positions directly, bypassing constraints.""" + self.arrays['positions'][:] = pos + + positions = property(_get_positions, _set_positions, + doc='Attribute for direct ' + + 'manipulation of the positions.') + + def _get_atomic_numbers(self): + """Return reference to atomic numbers for in-place + manipulations.""" + return self.arrays['numbers'] + + numbers = property(_get_atomic_numbers, set_atomic_numbers, + doc='Attribute for direct ' + + 'manipulation of the atomic numbers.') + + @property + def cell(self): + """The :class:`ase.cell.Cell` for direct manipulation.""" + return self._cellobj + + @cell.setter + def cell(self, cell): + cell = Cell.ascell(cell) + self._cellobj[:] = cell + + def write(self, filename, format=None, **kwargs): + """Write atoms object to a file. + + see ase.io.write for formats. + kwargs are passed to ase.io.write. + """ + from ase.io import write + write(filename, self, format, **kwargs) + + def iterimages(self): + yield self + + def edit(self): + """Modify atoms interactively through ASE's GUI viewer. + + Conflicts leading to undesirable behaviour might arise + when matplotlib has been pre-imported with certain + incompatible backends and while trying to use the + plot feature inside the interactive GUI. To circumvent, + please set matplotlib.use('gtk') before calling this + method. + """ + from ase.gui.images import Images + from ase.gui.gui import GUI + images = Images([self]) + gui = GUI(images) + gui.run() + + +def string2vector(v): + if isinstance(v, str): + if v[0] == '-': + return -string2vector(v[1:]) + w = np.zeros(3) + w['xyz'.index(v)] = 1.0 + return w + return np.array(v, float) + + +def default(data, dflt): + """Helper function for setting default values.""" + if data is None: + return None + elif isinstance(data, (list, tuple)): + newdata = [] + allnone = True + for x in data: + if x is None: + newdata.append(dflt) + else: + newdata.append(x) + allnone = False + if allnone: + return None + return newdata + else: + return data diff --git a/lib/cmmde_bravais.py b/lib/cmmde_bravais.py new file mode 100644 index 0000000..1130d8e --- /dev/null +++ b/lib/cmmde_bravais.py @@ -0,0 +1,474 @@ +"""Bravais.py - class for generating Bravais lattices etc. + +This is a base class for numerous classes setting up pieces of crystal. +""" + +import math +from typing import Optional, Sequence + +import numpy as np + +from cmmde_atoms import Atoms +import cmmde_data + + +class Bravais: + """Bravais lattice factory. + + This is a base class for the objects producing various lattices + (SC, FCC, ...). + """ + + # The following methods are NOT defined here, but must be defined + # in classes inhering from Bravais: + # get_lattice_constant + # make_crystal_basis + # The following class attributes are NOT defined here, but must be defined + # in classes inhering from Bravais: + # int_basis + # inverse_basis + + other = {0: (1, 2), 1: (2, 0), 2: (0, 1)} + + # For Bravais lattices with a basis, set the basis here. Leave as + # None if no basis is present. + bravais_basis: Optional[Sequence[Sequence[float]]] = None + + # If more than one type of element appear in the crystal, give the + # order here. For example, if two elements appear in a 3:1 ratio, + # bravais_basis could contain four vectors, and element_basis + # could be (0,0,1,0) - the third atom in the basis is different + # from the other three. Leave as None if all atoms are of the + # same type. + element_basis: Optional[Sequence[int]] = None + + # How small numbers should be considered zero in the unit cell? + chop_tolerance = 1e-10 + + def __call__(self, symbol, + directions=(None, None, None), miller=(None, None, None), + size=(1, 1, 1), latticeconstant=None, + pbc=True, align=True, debug=0): + "Create a lattice." + self.size = size + self.pbc = pbc + self.debug = debug + self.process_element(symbol) + self.find_directions(directions, miller) + if self.debug: + self.print_directions_and_miller() + self.convert_to_natural_basis() + if self.debug >= 2: + self.print_directions_and_miller(" (natural basis)") + if latticeconstant is None: + if self.element_basis is None: + self.latticeconstant = self.get_lattice_constant() + else: + raise ValueError( + "A lattice constant must be specified for a compound") + else: + self.latticeconstant = latticeconstant + if self.debug: + print( + "Expected number of atoms in unit cell:", + self.calc_num_atoms()) + if self.debug >= 2: + print("Bravais lattice basis:", self.bravais_basis) + if self.bravais_basis is not None: + print(" ... in natural basis:", self.natural_bravais_basis) + self.make_crystal_basis() + self.make_unit_cell() + if align: + self.align() + return self.make_list_of_atoms() + + def align(self): + "Align the first axis along x-axis and the second in the x-y plane." + degree = 180 / np.pi + if self.debug >= 2: + print("Basis before alignment:") + print(self.basis) + if self.basis[0][0]**2 + \ + self.basis[0][2]**2 < 0.01 * self.basis[0][1]**2: + # First basis vector along y axis - rotate 90 deg along z + t = np.array([[0, -1, 0], + [1, 0, 0], + [0, 0, 1]], float) + self.basis = np.dot(self.basis, t) + transf = t + if self.debug >= 2: + print("Rotating -90 degrees around z axis for numerical " + "stability.") + print(self.basis) + else: + transf = np.identity(3, float) + assert abs(np.linalg.det(transf) - 1) < 1e-6 + # Rotate first basis vector into xy plane + theta = math.atan2(self.basis[0, 2], self.basis[0, 0]) + t = np.array([[np.cos(theta), 0, -np.sin(theta)], + [0, 1, 0], + [np.sin(theta), 0, np.cos(theta)]]) + self.basis = np.dot(self.basis, t) + transf = np.dot(transf, t) + if self.debug >= 2: + print("Rotating %f degrees around y axis." % (-theta * degree,)) + print(self.basis) + assert abs(np.linalg.det(transf) - 1) < 1e-6 + # Rotate first basis vector to point along x axis + theta = math.atan2(self.basis[0, 1], self.basis[0, 0]) + t = np.array([[np.cos(theta), -np.sin(theta), 0], + [np.sin(theta), np.cos(theta), 0], + [0, 0, 1]]) + self.basis = np.dot(self.basis, t) + transf = np.dot(transf, t) + if self.debug >= 2: + print("Rotating %f degrees around z axis." % (-theta * degree,)) + print(self.basis) + assert abs(np.linalg.det(transf) - 1) < 1e-6 + # Rotate second basis vector into xy plane + theta = math.atan2(self.basis[1, 2], self.basis[1, 1]) + t = np.array([[1, 0, 0], + [0, np.cos(theta), -np.sin(theta)], + [0, np.sin(theta), np.cos(theta)]]) + self.basis = np.dot(self.basis, t) + transf = np.dot(transf, t) + if self.debug >= 2: + print("Rotating %f degrees around x axis." % (-theta * degree,)) + print(self.basis) + assert abs(np.linalg.det(transf) - 1) < 1e-6 + # Now we better rotate the atoms as well + self.atoms = np.dot(self.atoms, transf) + # ... and rotate miller_basis + self.miller_basis = np.dot(self.miller_basis, transf) + + def make_list_of_atoms(self): + "Repeat the unit cell." + nrep = self.size[0] * self.size[1] * self.size[2] + if nrep <= 0: + raise ValueError( + "Cannot create a non-positive number of unit cells") + # Now the unit cells must be merged. + a2 = [] + e2 = [] + for i in range(self.size[0]): + offset = self.basis[0] * i + a2.append(self.atoms + offset[np.newaxis, :]) + e2.append(self.elements) + atoms = np.concatenate(a2) + elements = np.concatenate(e2) + a2 = [] + e2 = [] + for j in range(self.size[1]): + offset = self.basis[1] * j + a2.append(atoms + offset[np.newaxis, :]) + e2.append(elements) + atoms = np.concatenate(a2) + elements = np.concatenate(e2) + a2 = [] + e2 = [] + for k in range(self.size[2]): + offset = self.basis[2] * k + a2.append(atoms + offset[np.newaxis, :]) + e2.append(elements) + atoms = np.concatenate(a2) + elements = np.concatenate(e2) + del a2, e2 + assert len(atoms) == nrep * len(self.atoms) + basis = np.array([[self.size[0], 0, 0], + [0, self.size[1], 0], + [0, 0, self.size[2]]]) + basis = np.dot(basis, self.basis) + + # Tiny elements should be replaced by zero. The cutoff is + # determined by chop_tolerance which is a class attribute. + basis = np.where(np.abs(basis) < self.chop_tolerance, + 0.0, basis) + + # None should be replaced, and memory should be freed. + lattice = Lattice(positions=atoms, cell=basis, numbers=elements, + pbc=self.pbc) + lattice.millerbasis = self.miller_basis + # Add info for lattice.surface.AddAdsorbate + lattice._addsorbate_info_size = np.array(self.size[:2]) + return lattice + + def process_element(self, element): + "Extract atomic number from element" + # The types that can be elements: integers and strings + if self.element_basis is None: + if isinstance(element, str): + self.atomicnumber = cmmde_data.atomic_numbers[element] + elif isinstance(element, int): + self.atomicnumber = element + else: + raise TypeError( + "The symbol argument must be a string or an atomic number.") + else: + atomicnumber = [] + try: + if len(element) != max(self.element_basis) + 1: + oops = True + else: + oops = False + except TypeError: + oops = True + if oops: + raise TypeError( + ("The symbol argument must be a sequence of length %d" + + " (one for each kind of lattice position") + % (max(self.element_basis) + 1,)) + for e in element: + if isinstance(e, str): + atomicnumber.append(cmmde_data.atomic_numbers[e]) + elif isinstance(e, int): + atomicnumber.append(e) + else: + raise TypeError( + "The symbols argument must be a sequence of strings " + "or atomic numbers.") + self.atomicnumber = [atomicnumber[i] for i in self.element_basis] + assert len(self.atomicnumber) == len(self.bravais_basis) + + def convert_to_natural_basis(self): + "Convert directions and miller indices to the natural basis." + self.directions = np.dot(self.directions, self.inverse_basis) + if self.bravais_basis is not None: + self.natural_bravais_basis = np.dot(self.bravais_basis, + self.inverse_basis) + for i in (0, 1, 2): + self.directions[i] = reduceindex(self.directions[i]) + for i in (0, 1, 2): + (j, k) = self.other[i] + self.miller[i] = reduceindex(self.handedness * + cross(self.directions[j], + self.directions[k])) + + def calc_num_atoms(self): + v = int(round(abs(np.linalg.det(self.directions)))) + if self.bravais_basis is None: + return v + else: + return v * len(self.bravais_basis) + + def make_unit_cell(self): + "Make the unit cell." + # Make three loops, and find the positions in the integral + # lattice. Each time a position is found, the atom is placed + # in the real unit cell by put_atom(). + self.natoms = self.calc_num_atoms() + self.nput = 0 + self.atoms = np.zeros((self.natoms, 3), float) + self.elements = np.zeros(self.natoms, int) + self.farpoint = sum(self.directions) + # printprogress = self.debug and (len(self.atoms) > 250) + # Find the radius of the sphere containing the whole system + sqrad = 0 + for i in (0, 1): + for j in (0, 1): + for k in (0, 1): + vect = (i * self.directions[0] + + j * self.directions[1] + + k * self.directions[2]) + if np.dot(vect, vect) > sqrad: + sqrad = np.dot(vect, vect) + del i, j, k + # Loop along first crystal axis (i) + for (istart, istep) in ((0, 1), (-1, -1)): + i = istart + icont = True + while icont: + nj = 0 + for (jstart, jstep) in ((0, 1), (-1, -1)): + j = jstart + jcont = True + while jcont: + nk = 0 + for (kstart, kstep) in ((0, 1), (-1, -1)): + k = kstart + kcont = True + while kcont: + # Now (i,j,k) loops over Z^3, except that + # the loops can be cut off when we get outside + # the unit cell. + point = np.array((i, j, k)) + if self.inside(point): + self.put_atom(point) + nk += 1 + nj += 1 + # Is k too high? + if np.dot(point, point) > sqrad: + assert not self.inside(point) + kcont = False + k += kstep + # Is j too high? + if i * i + j * j > sqrad: + jcont = False + j += jstep + # Is i too high? + if i * i > sqrad: + icont = False + i += istep + # if printprogress: + # perce = int(100*self.nput / len(self.atoms)) + # if perce > percent + 10: + # print ("%d%%" % perce), + # percent = perce + assert(self.nput == self.natoms) + + def inside(self, point): + "Is a point inside the unit cell?" + return (np.dot(self.miller[0], point) >= 0 and + np.dot(self.miller[0], point - self.farpoint) < 0 and + np.dot(self.miller[1], point) >= 0 and + np.dot(self.miller[1], point - self.farpoint) < 0 and + np.dot(self.miller[2], point) >= 0 and + np.dot(self.miller[2], point - self.farpoint) < 0) + + def put_atom(self, point): + "Place an atom given its integer coordinates." + if self.bravais_basis is None: + # No basis - just place a single atom + pos = np.dot(point, self.crystal_basis) + if self.debug >= 2: + print('Placing an atom at (%d,%d,%d) ~ (%.3f, %.3f, %.3f).' % + (tuple(point) + tuple(pos))) + self.atoms[self.nput] = pos + self.elements[self.nput] = self.atomicnumber + self.nput += 1 + else: + for i, offset in enumerate(self.natural_bravais_basis): + pos = np.dot(point + offset, self.crystal_basis) + if self.debug >= 2: + print('Placing an atom at (%d+%f, %d+%f, %d+%f) ~ ' + '(%.3f, %.3f, %.3f).' % + (point[0], offset[0], point[1], offset[1], + point[2], offset[2], pos[0], pos[1], pos[2])) + self.atoms[self.nput] = pos + if self.element_basis is None: + self.elements[self.nput] = self.atomicnumber + else: + self.elements[self.nput] = self.atomicnumber[i] + self.nput += 1 + + def find_directions(self, directions, miller): + """ + Find missing directions and miller indices from the specified ones. + """ + directions = np.asarray(directions).tolist() + miller = list(miller) # np.asarray(miller).tolist() + # If no directions etc are specified, use a sensible default. + if directions == [None, None, None] and miller == [None, None, None]: + directions = [[1, 0, 0], [0, 1, 0], [0, 0, 1]] + # Now fill in missing directions and miller indices. This is an + # iterative process. + change = 1 + while change: + change = False + missing = 0 + for i in (0, 1, 2): + j, k = self.other[i] + if directions[i] is None: + missing += 1 + if miller[j] is not None and miller[k] is not None: + directions[i] = reduceindex(cross(miller[j], + miller[k])) + change = True + if self.debug >= 2: + print( + "Calculating directions[%d] from miller " + "indices" % i) + if miller[i] is None: + missing += 1 + if directions[j] is not None and directions[k] is not None: + miller[i] = reduceindex(cross(directions[j], + directions[k])) + change = True + if self.debug >= 2: + print("Calculating miller[%d] from directions" % i) + if missing: + raise ValueError( + "Specification of directions and miller indices is incomplete.") + # Make sure that everything is Numeric arrays + self.directions = np.array(directions) + self.miller = np.array(miller) + # Check for zero-volume unit cell + if abs(np.linalg.det(self.directions)) < 1e-10: + raise ValueError( + "The direction vectors are linearly dependent " + "(unit cell volume would be zero)") + # Check for left-handed coordinate system + if np.linalg.det(self.directions) < 0: + print("WARNING: Creating a left-handed coordinate system!") + self.miller = -self.miller + self.handedness = -1 + else: + self.handedness = 1 + # Now check for consistency + for i in (0, 1, 2): + (j, k) = self.other[i] + m = reduceindex(self.handedness * + cross(self.directions[j], self.directions[k])) + if sum(np.not_equal(m, self.miller[i])): + print( + "ERROR: Miller index %s is inconsisten with " + "directions %d and %d" % (i, j, k)) + print("Miller indices:") + print(str(self.miller)) + print("Directions:") + print(str(self.directions)) + raise ValueError( + "Inconsistent specification of miller indices and " + "directions.") + + def print_directions_and_miller(self, txt=""): + "Print direction vectors and Miller indices." + print("Direction vectors of unit cell%s:" % (txt,)) + for i in (0, 1, 2): + print(" ", self.directions[i]) + print("Miller indices of surfaces%s:" % (txt,)) + for i in (0, 1, 2): + print(" ", self.miller[i]) + + +class MillerInfo: + """Mixin class to provide information about Miller indices.""" + + def miller_to_direction(self, miller): + """Returns the direction corresponding to a given Miller index.""" + return np.dot(miller, self.millerbasis) + + +class Lattice(Atoms, MillerInfo): + """List of atoms initially containing a regular lattice of atoms. + + A part from the usual list of atoms methods this list of atoms type + also has a method, `miller_to_direction`, used to convert from Miller + indices to directions in the coordinate system of the lattice. + """ + pass + + +# Helper functions +def cross(a, b): + """The cross product of two vectors.""" + return np.array((a[1] * b[2] - b[1] * a[2], + a[2] * b[0] - b[2] * a[0], + a[0] * b[1] - b[0] * a[1])) + + +def reduceindex(M): + """Reduce Miller index to the lowest equivalent integers.""" + oldM = M + g = math.gcd(M[0], M[1]) + h = math.gcd(g, M[2]) + while h != 1: + if h == 0: + raise ValueError( + "Division by zero: Are the miller indices linearly dependent?") + M = M // h + g = math.gcd(M[0], M[1]) + h = math.gcd(g, M[2]) + if np.dot(oldM, M) > 0: + return M + else: + return -M diff --git a/lib/cmmde_bulk.py b/lib/cmmde_bulk.py new file mode 100644 index 0000000..0a7199f --- /dev/null +++ b/lib/cmmde_bulk.py @@ -0,0 +1,314 @@ +from math import sqrt + +from cmmde_atoms import Atoms +from cmmde_symbols import string2symbols +from cmmde_data import reference_states, atomic_numbers, chemical_symbols +from cmmde_utils import plural + + +def incompatible_cell(*, want, have): + return RuntimeError('Cannot create {} cell for {} structure' + .format(want, have)) + + +def bulk(name, crystalstructure=None, a=None, b=None, c=None, *, alpha=None, + covera=None, u=None, orthorhombic=False, cubic=False, + basis=None): + """Creating bulk systems. + + Crystal structure and lattice constant(s) will be guessed if not + provided. + + name: str + Chemical symbol or symbols as in 'MgO' or 'NaCl'. + crystalstructure: str + Must be one of sc, fcc, bcc, tetragonal, bct, hcp, rhombohedral, + orthorhombic, mlc, diamond, zincblende, rocksalt, cesiumchloride, + fluorite or wurtzite. + a: float + Lattice constant. + b: float + Lattice constant. If only a and b is given, b will be interpreted + as c instead. + c: float + Lattice constant. + alpha: float + Angle in degrees for rhombohedral lattice. + covera: float + c/a ratio used for hcp. Default is ideal ratio: sqrt(8/3). + u: float + Internal coordinate for Wurtzite structure. + orthorhombic: bool + Construct orthorhombic unit cell instead of primitive cell + which is the default. + cubic: bool + Construct cubic unit cell if possible. + """ + + if c is None and b is not None: + # If user passes (a, b) positionally, we want it as (a, c) instead: + c, b = b, c + + if covera is not None and c is not None: + raise ValueError("Don't specify both c and c/a!") + + xref = None + ref = {} + + if name in chemical_symbols: + Z = atomic_numbers[name] + ref = reference_states[Z] + if ref is not None: + xref = ref['symmetry'] + + # If user did not specify crystal structure, and no basis + # is given, and the reference state says we need one, but + # does not have one, then we can't proceed. + if (crystalstructure is None and basis is None + and 'basis' in ref and ref['basis'] is None): + # XXX This is getting much too complicated, we need to split + # this function up. A lot. + raise RuntimeError('This structure requires an atomic basis') + + if ref is None: + ref = {} # easier to 'get' things from empty dictionary than None + + if xref == 'cubic': + # P and Mn are listed as 'cubic' but the lattice constants + # are 7 and 9. They must be something other than simple cubic + # then. We used to just return the cubic one but that must + # have been wrong somehow. --askhl + raise RuntimeError('Only simple cubic ("sc") supported') + + # Mapping of name to number of atoms in primitive cell. + structures = {'sc': 1, 'fcc': 1, 'bcc': 1, + 'tetragonal': 1, + 'bct': 1, + 'hcp': 1, + 'rhombohedral': 1, + 'orthorhombic': 1, + 'mcl': 1, + 'diamond': 1, + 'zincblende': 2, 'rocksalt': 2, 'cesiumchloride': 2, + 'fluorite': 3, 'wurtzite': 2} + + if crystalstructure is None: + crystalstructure = xref + if crystalstructure not in structures: + raise ValueError('No suitable reference data for bulk {}.' + ' Reference data: {}' + .format(name, ref)) + + if crystalstructure not in structures: + raise ValueError('Unknown structure: {}.' + .format(crystalstructure)) + + # Check name: + natoms = len(string2symbols(name)) + natoms0 = structures[crystalstructure] + if natoms != natoms0: + raise ValueError('Please specify {} for {} and not {}' + .format(plural(natoms0, 'atom'), + crystalstructure, natoms)) + + if alpha is None: + alpha = ref.get('alpha') + + if a is None: + if xref != crystalstructure: + raise ValueError('You need to specify the lattice constant.') + try: + a = ref['a'] + except KeyError: + raise KeyError('No reference lattice parameter "a" for "{}"' + .format(name)) + + if b is None: + bovera = ref.get('b/a') + if bovera is not None and a is not None: + b = bovera * a + + if crystalstructure in ['hcp', 'wurtzite']: + if cubic: + raise incompatible_cell(want='cubic', have=crystalstructure) + + if c is not None: + covera = c / a + elif covera is None: + if xref == crystalstructure: + covera = ref['c/a'] + else: + covera = sqrt(8 / 3) + + if covera is None: + covera = ref.get('c/a') + if c is None and covera is not None: + c = covera * a + + if orthorhombic and crystalstructure not in ['sc', 'tetragonal', + 'orthorhombic']: + return _orthorhombic_bulk(name, crystalstructure, a, covera, u) + + if cubic and crystalstructure in ['bcc', 'cesiumchloride']: + return _orthorhombic_bulk(name, crystalstructure, a, covera) + + if cubic and crystalstructure != 'sc': + return _cubic_bulk(name, crystalstructure, a) + + if crystalstructure == 'sc': + atoms = Atoms(name, cell=(a, a, a), pbc=True) + elif crystalstructure == 'fcc': + b = a / 2 + atoms = Atoms(name, cell=[(0, b, b), (b, 0, b), (b, b, 0)], pbc=True) + elif crystalstructure == 'bcc': + b = a / 2 + atoms = Atoms(name, cell=[(-b, b, b), (b, -b, b), (b, b, -b)], + pbc=True) + elif crystalstructure == 'hcp': + atoms = Atoms(2 * name, + scaled_positions=[(0, 0, 0), + (1 / 3, 2 / 3, 0.5)], + cell=[(a, 0, 0), + (-a / 2, a * sqrt(3) / 2, 0), + (0, 0, covera * a)], + pbc=True) + elif crystalstructure == 'diamond': + atoms = bulk(2 * name, 'zincblende', a) + elif crystalstructure == 'zincblende': + s1, s2 = string2symbols(name) + atoms = bulk(s1, 'fcc', a) + bulk(s2, 'fcc', a) + atoms.positions[1] += a / 4 + elif crystalstructure == 'rocksalt': + s1, s2 = string2symbols(name) + atoms = bulk(s1, 'fcc', a) + bulk(s2, 'fcc', a) + atoms.positions[1, 0] += a / 2 + elif crystalstructure == 'cesiumchloride': + s1, s2 = string2symbols(name) + atoms = bulk(s1, 'sc', a) + bulk(s2, 'sc', a) + atoms.positions[1, :] += a / 2 + elif crystalstructure == 'fluorite': + s1, s2, s3 = string2symbols(name) + atoms = bulk(s1, 'fcc', a) + bulk(s2, 'fcc', a) + bulk(s3, 'fcc', a) + atoms.positions[1, :] += a / 4 + atoms.positions[2, :] += a * 3 / 4 + elif crystalstructure == 'wurtzite': + u = u or 0.25 + 1 / 3 / covera**2 + atoms = Atoms(2 * name, + scaled_positions=[(0, 0, 0), + (1 / 3, 2 / 3, 0.5 - u), + (1 / 3, 2 / 3, 0.5), + (0, 0, 1 - u)], + cell=[(a, 0, 0), + (-a / 2, a * sqrt(3) / 2, 0), + (0, 0, a * covera)], + pbc=True) + elif crystalstructure == 'bct': + from ase.lattice import BCT + if basis is None: + basis = ref.get('basis') + if basis is not None: + natoms = len(basis) + lat = BCT(a=a, c=c) + atoms = Atoms([name] * natoms, cell=lat.tocell(), pbc=True, + scaled_positions=basis) + elif crystalstructure == 'rhombohedral': + atoms = _build_rhl(name, a, alpha, basis) + elif crystalstructure == 'orthorhombic': + atoms = Atoms(name, cell=[a, b, c], pbc=True) + else: + raise ValueError('Unknown crystal structure: ' + crystalstructure) + + if orthorhombic: + assert atoms.cell.orthorhombic + if cubic: + assert abs(atoms.cell.angles() - 90).all() < 1e-10 + return atoms + + +def _build_rhl(name, a, alpha, basis): + from ase.lattice import RHL + lat = RHL(a, alpha) + cell = lat.tocell() + if basis is None: + # RHL: Given by A&M as scaled coordinates "x" of cell.sum(0): + basis_x = reference_states[atomic_numbers[name]]['basis_x'] + basis = basis_x[:, None].repeat(3, axis=1) + natoms = len(basis) + return Atoms([name] * natoms, cell=cell, scaled_positions=basis, pbc=True) + + +def _orthorhombic_bulk(name, crystalstructure, a, covera=None, u=None): + if crystalstructure == 'fcc': + b = a / sqrt(2) + atoms = Atoms(2 * name, cell=(b, b, a), pbc=True, + scaled_positions=[(0, 0, 0), (0.5, 0.5, 0.5)]) + elif crystalstructure == 'bcc': + atoms = Atoms(2 * name, cell=(a, a, a), pbc=True, + scaled_positions=[(0, 0, 0), (0.5, 0.5, 0.5)]) + elif crystalstructure == 'hcp': + atoms = Atoms(4 * name, + cell=(a, a * sqrt(3), covera * a), + scaled_positions=[(0, 0, 0), + (0.5, 0.5, 0), + (0.5, 1 / 6, 0.5), + (0, 2 / 3, 0.5)], + pbc=True) + elif crystalstructure == 'diamond': + atoms = _orthorhombic_bulk(2 * name, 'zincblende', a) + elif crystalstructure == 'zincblende': + s1, s2 = string2symbols(name) + b = a / sqrt(2) + atoms = Atoms(2 * name, cell=(b, b, a), pbc=True, + scaled_positions=[(0, 0, 0), (0.5, 0, 0.25), + (0.5, 0.5, 0.5), (0, 0.5, 0.75)]) + elif crystalstructure == 'rocksalt': + s1, s2 = string2symbols(name) + b = a / sqrt(2) + atoms = Atoms(2 * name, cell=(b, b, a), pbc=True, + scaled_positions=[(0, 0, 0), (0.5, 0.5, 0), + (0.5, 0.5, 0.5), (0, 0, 0.5)]) + elif crystalstructure == 'cesiumchloride': + atoms = Atoms(name, cell=(a, a, a), pbc=True, + scaled_positions=[(0, 0, 0), (0.5, 0.5, 0.5)]) + elif crystalstructure == 'wurtzite': + u = u or 0.25 + 1 / 3 / covera**2 + atoms = Atoms(4 * name, + cell=(a, a * 3**0.5, covera * a), + scaled_positions=[(0, 0, 0), + (0, 1 / 3, 0.5 - u), + (0, 1 / 3, 0.5), + (0, 0, 1 - u), + (0.5, 0.5, 0), + (0.5, 5 / 6, 0.5 - u), + (0.5, 5 / 6, 0.5), + (0.5, 0.5, 1 - u)], + pbc=True) + else: + raise incompatible_cell(want='orthorhombic', have=crystalstructure) + + return atoms + + +def _cubic_bulk(name, crystalstructure, a): + if crystalstructure == 'fcc': + atoms = Atoms(4 * name, cell=(a, a, a), pbc=True, + scaled_positions=[(0, 0, 0), (0, 0.5, 0.5), + (0.5, 0, 0.5), (0.5, 0.5, 0)]) + elif crystalstructure == 'diamond': + atoms = _cubic_bulk(2 * name, 'zincblende', a) + elif crystalstructure == 'zincblende': + atoms = Atoms(4 * name, cell=(a, a, a), pbc=True, + scaled_positions=[(0, 0, 0), (0.25, 0.25, 0.25), + (0, 0.5, 0.5), (0.25, 0.75, 0.75), + (0.5, 0, 0.5), (0.75, 0.25, 0.75), + (0.5, 0.5, 0), (0.75, 0.75, 0.25)]) + elif crystalstructure == 'rocksalt': + atoms = Atoms(4 * name, cell=(a, a, a), pbc=True, + scaled_positions=[(0, 0, 0), (0.5, 0, 0), + (0, 0.5, 0.5), (0.5, 0.5, 0.5), + (0.5, 0, 0.5), (0, 0, 0.5), + (0.5, 0.5, 0), (0, 0.5, 0)]) + else: + raise incompatible_cell(want='cubic', have=crystalstructure) + + return atoms diff --git a/lib/cmmde_cell.py b/lib/cmmde_cell.py new file mode 100644 index 0000000..74879f5 --- /dev/null +++ b/lib/cmmde_cell.py @@ -0,0 +1,342 @@ +import ase +from typing import Mapping, Sequence, Union +import numpy as np +from cmmde_array import arraylike +from cmmde_utils import pbc2pbc + + +__all__ = ['Cell'] + + +@arraylike +class Cell: + """Parallel epipedal unit cell of up to three dimensions. + + This object resembles a 3x3 array whose [i, j]-th element is the jth + Cartesian coordinate of the ith unit vector. + + Cells of less than three dimensions are represented by placeholder + unit vectors that are zero.""" + + ase_objtype = 'cell' # For JSON'ing + + def __init__(self, array): + """Create cell. + + Parameters: + + array: 3x3 arraylike object + The three cell vectors: cell[0], cell[1], and cell[2]. + """ + array = np.asarray(array, dtype=float) + assert array.shape == (3, 3) + self.array = array + + def cellpar(self, radians=False): + """Get unit cell parameters. Sequence of 6 numbers. + + First three are unit cell vector lengths and second three + are angles between them:: + + [len(a), len(b), len(c), angle(b,c), angle(a,c), angle(a,b)] + + in degrees. + + See also :func:`ase.geometry.cell.cell_to_cellpar`.""" + from ase.geometry.cell import cell_to_cellpar + return cell_to_cellpar(self.array, radians) + + def todict(self): + return dict(array=self.array) + + @classmethod + def ascell(cls, cell): + """Return argument as a Cell object. See :meth:`ase.cell.Cell.new`. + + A new Cell object is created if necessary.""" + if isinstance(cell, cls): + return cell + return cls.new(cell) + + @classmethod + def new(cls, cell=None): + """Create new cell from any parameters. + + If cell is three numbers, assume three lengths with right angles. + + If cell is six numbers, assume three lengths, then three angles. + + If cell is 3x3, assume three cell vectors.""" + + if cell is None: + cell = np.zeros((3, 3)) + + cell = np.array(cell, float) + + if cell.shape == (3,): + cell = np.diag(cell) + elif cell.shape == (6,): + from ase.geometry.cell import cellpar_to_cell + cell = cellpar_to_cell(cell) + elif cell.shape != (3, 3): + raise ValueError('Cell must be length 3 sequence, length 6 ' + 'sequence or 3x3 matrix!') + + cellobj = cls(cell) + return cellobj + + @classmethod + def fromcellpar(cls, cellpar, ab_normal=(0, 0, 1), a_direction=None): + """Return new Cell from cell lengths and angles. + + See also :func:`~ase.geometry.cell.cellpar_to_cell()`.""" + from ase.geometry.cell import cellpar_to_cell + cell = cellpar_to_cell(cellpar, ab_normal, a_direction) + return cls(cell) + + def get_bravais_lattice(self, eps=2e-4, *, pbc=True): + """Return :class:`~ase.lattice.BravaisLattice` for this cell: + + >>> cell = Cell.fromcellpar([4, 4, 4, 60, 60, 60]) + >>> print(cell.get_bravais_lattice()) + FCC(a=5.65685) + + .. note:: The Bravais lattice object follows the AFlow + conventions. ``cell.get_bravais_lattice().tocell()`` may + differ from the original cell by a permutation or other + operation which maps it to the AFlow convention. For + example, the orthorhombic lattice enforces a < b < c. + + To build a bandpath for a particular cell, use + :meth:`ase.cell.Cell.bandpath` instead of this method. + This maps the kpoints back to the original input cell. + + """ + from ase.lattice import identify_lattice + pbc = self.any(1) & pbc2pbc(pbc) + lat, op = identify_lattice(self, eps=eps, pbc=pbc) + return lat + + def bandpath( + self, + path: str = None, + npoints: int = None, + *, + density: float = None, + special_points: Mapping[str, Sequence[float]] = None, + eps: float = 2e-4, + pbc: Union[bool, Sequence[bool]] = True + ) -> "ase.dft.kpoints.BandPath": + """Build a :class:`~ase.dft.kpoints.BandPath` for this cell. + + If special points are None, determine the Bravais lattice of + this cell and return a suitable Brillouin zone path with + standard special points. + + If special special points are given, interpolate the path + directly from the available data. + + Parameters: + + path: string + String of special point names defining the path, e.g. 'GXL'. + npoints: int + Number of points in total. Note that at least one point + is added for each special point in the path. + density: float + density of kpoints along the path in Ã…â»Â¹. + special_points: dict + Dictionary mapping special points to scaled kpoint coordinates. + For example ``{'G': [0, 0, 0], 'X': [1, 0, 0]}``. + eps: float + Tolerance for determining Bravais lattice. + pbc: three bools + Whether cell is periodic in each direction. Normally not + necessary. If cell has three nonzero cell vectors, use + e.g. pbc=[1, 1, 0] to request a 2D bandpath nevertheless. + + Example + ------- + >>> cell = Cell.fromcellpar([4, 4, 4, 60, 60, 60]) + >>> cell.bandpath('GXW', npoints=20) + BandPath(path='GXW', cell=[3x3], special_points={GKLUWX}, kpts=[20x3]) + + """ + # TODO: Combine with the rotation transformation from bandpath() + + cell = self.uncomplete(pbc) + + if special_points is None: + from ase.lattice import identify_lattice + lat, op = identify_lattice(cell, eps=eps) + bandpath = lat.bandpath(path, npoints=npoints, density=density) + return bandpath.transform(op) + else: + from ase.dft.kpoints import BandPath, resolve_custom_points + path, special_points = resolve_custom_points( + path, special_points, eps=eps) + bandpath = BandPath(cell, path=path, special_points=special_points) + return bandpath.interpolate(npoints=npoints, density=density) + + def uncomplete(self, pbc): + """Return new cell, zeroing cell vectors where not periodic.""" + _pbc = np.empty(3, bool) + _pbc[:] = pbc + cell = self.copy() + cell[~_pbc] = 0 + return cell + + def complete(self): + """Convert missing cell vectors into orthogonal unit vectors.""" + from ase.geometry.cell import complete_cell + cell = Cell(complete_cell(self.array)) + return cell + + def copy(self): + """Return a copy of this cell.""" + cell = Cell(self.array.copy()) + return cell + + @property + def rank(self) -> int: + """"Return the dimension of the cell. + + Equal to the number of nonzero lattice vectors.""" + # The name ndim clashes with ndarray.ndim + return self.any(1).sum() # type: ignore + + @property + def orthorhombic(self) -> bool: + """Return whether this cell is represented by a diagonal matrix.""" + from ase.geometry.cell import is_orthorhombic + return is_orthorhombic(self) + + def lengths(self): + """Return the length of each lattice vector as an array.""" + return np.linalg.norm(self, axis=1) + + def angles(self): + """Return an array with the three angles alpha, beta, and gamma.""" + return self.cellpar()[3:].copy() + + def __array__(self, dtype=float): + if dtype != float: + raise ValueError('Cannot convert cell to array of type {}' + .format(dtype)) + return self.array + + def __bool__(self): + return bool(self.any()) # need to convert from np.bool_ + + __nonzero__ = __bool__ + + @property + def volume(self) -> float: + """Get the volume of this cell. + + If there are less than 3 lattice vectors, return 0.""" + # Fail or 0 for <3D cells? + # Definitely 0 since this is currently a property. + # I think normally it is more convenient just to get zero + return np.abs(np.linalg.det(self)) + + @property + def handedness(self) -> int: + """Sign of the determinant of the matrix of cell vectors. + + 1 for right-handed cells, -1 for left, and 0 for cells that + do not span three dimensions.""" + return int(np.sign(np.linalg.det(self))) + + def scaled_positions(self, positions) -> np.ndarray: + """Calculate scaled positions from Cartesian positions. + + The scaled positions are the positions given in the basis + of the cell vectors. For the purpose of defining the basis, cell + vectors that are zero will be replaced by unit vectors as per + :meth:`~ase.cell.Cell.complete`.""" + return np.linalg.solve(self.complete().T, np.transpose(positions)).T + + def cartesian_positions(self, scaled_positions) -> np.ndarray: + """Calculate Cartesian positions from scaled positions.""" + return scaled_positions @ self.complete() + + def reciprocal(self) -> 'Cell': + """Get reciprocal lattice as a Cell object. + + Does not include factor of 2 pi.""" + return Cell(np.linalg.pinv(self).transpose()) + + def __repr__(self): + if self.orthorhombic: + numbers = self.lengths().tolist() + else: + numbers = self.tolist() + + return 'Cell({})'.format(numbers) + + def niggli_reduce(self, eps=1e-5): + """Niggli reduce this cell, returning a new cell and mapping. + + See also :func:`ase.build.tools.niggli_reduce_cell`.""" + from ase.build.tools import niggli_reduce_cell + cell, op = niggli_reduce_cell(self, epsfactor=eps) + result = Cell(cell) + return result, op + + def minkowski_reduce(self): + """Minkowski-reduce this cell, returning new cell and mapping. + + See also :func:`ase.geometry.minkowski_reduction.minkowski_reduce`.""" + from ase.geometry.minkowski_reduction import minkowski_reduce + cell, op = minkowski_reduce(self, self.any(1)) + result = Cell(cell) + return result, op + + def permute_axes(self, permutation): + """Permute axes of cell.""" + assert (np.sort(permutation) == np.arange(3)).all() + permuted = Cell(self[permutation][:, permutation]) + return permuted + + def standard_form(self): + """Rotate axes such that unit cell is lower triangular. The cell + handedness is preserved. + + A lower-triangular cell with positive diagonal entries is a canonical + (i.e. unique) description. For a left-handed cell the diagonal entries + are negative. + + Returns: + + rcell: the standardized cell object + + Q: ndarray + The orthogonal transformation. Here, rcell @ Q = cell, where cell + is the input cell and rcell is the lower triangular (output) cell. + """ + + # get cell handedness (right or left) + sign = np.sign(np.linalg.det(self)) + if sign == 0: + sign = 1 + + # LQ decomposition provides an axis-aligned description of the cell. + # Q is an orthogonal matrix and L is a lower triangular matrix. The + # decomposition is a unique description if the diagonal elements are + # all positive (negative for a left-handed cell). + Q, L = np.linalg.qr(self.T) + Q = Q.T + L = L.T + + # correct the signs of the diagonal elements + signs = np.sign(np.diag(L)) + indices = np.where(signs == 0)[0] + signs[indices] = 1 + indices = np.where(signs != sign)[0] + L[:, indices] *= -1 + Q[indices] *= -1 + return Cell(L), Q + + # XXX We want a reduction function that brings the cell into + # standard form as defined by Setyawan and Curtarolo. diff --git a/lib/cmmde_clusterutil.py b/lib/cmmde_clusterutil.py new file mode 100644 index 0000000..2635bf8 --- /dev/null +++ b/lib/cmmde_clusterutil.py @@ -0,0 +1,24 @@ +from cmmde_data import atomic_numbers, reference_states, chemical_symbols + + +def get_element_info(symbol, latticeconstant): + if isinstance(symbol, str): + atomic_number = atomic_numbers[symbol] + else: + atomic_number = symbol + symbol = chemical_symbols[atomic_number] + + if latticeconstant is None: + if reference_states[atomic_number]['symmetry'] in ['fcc', 'bcc', 'sc']: + lattice_constant = reference_states[atomic_number]['a'] + else: + raise NotImplementedError( + ("Cannot guess lattice constant of a %s element." % + (reference_states[atomic_number]['symmetry'],))) + else: + if isinstance(latticeconstant, (int, float)): + lattice_constant = latticeconstant + else: + raise ValueError("Lattice constant must be of type int or float.") + + return symbol, atomic_number, lattice_constant diff --git a/lib/cmmde_compounds.py b/lib/cmmde_compounds.py new file mode 100644 index 0000000..0657eab --- /dev/null +++ b/lib/cmmde_compounds.py @@ -0,0 +1,19 @@ +import numpy as np + +from cmmde_cubic import SimpleCubicFactory + + +# The L1_2 structure is "based on FCC", but is really simple cubic +# with a basis. +class AuCu3Factory(SimpleCubicFactory): + "A factory for creating AuCu3 (L1_2) lattices." + + atomic_basis = np.array([[0., 0., 0.], + [0., .5, .5], + [.5, 0., .5], + [.5, .5, 0.]]) + + element_basis = [0, 1, 1, 1] + + +AuCu3 = L1_2 = AuCu3Factory() diff --git a/lib/cmmde_cubic.py b/lib/cmmde_cubic.py new file mode 100644 index 0000000..47f8594 --- /dev/null +++ b/lib/cmmde_cubic.py @@ -0,0 +1,131 @@ +"""Function-like objects creating cubic lattices (SC, FCC, BCC and Diamond). + +The following lattice creators are defined: + SimpleCubic + FaceCenteredCubic + BodyCenteredCubic + Diamond +""" +from cmmde_bravais import Bravais, reduceindex +import numpy as np +from cmmde_data import reference_states as _refstate + + +class SimpleCubicFactory(Bravais): + "A factory for creating simple cubic lattices." + + # The name of the crystal structure in ChemicalElements + xtal_name = "sc" + + # The natural basis vectors of the crystal structure + int_basis = np.array([[1, 0, 0], + [0, 1, 0], + [0, 0, 1]]) + basis_factor = 1.0 + + # Converts the natural basis back to the crystallographic basis + inverse_basis = np.array([[1, 0, 0], + [0, 1, 0], + [0, 0, 1]]) + inverse_basis_factor = 1.0 + + # For checking the basis volume + atoms_in_unit_cell = 1 + + def get_lattice_constant(self): + "Get the lattice constant of an element with cubic crystal structure." + if _refstate[self.atomicnumber]['symmetry'] != self.xtal_name: + raise ValueError(("Cannot guess the %s lattice constant of" + + " an element with crystal structure %s.") + % (self.xtal_name, + _refstate[self.atomicnumber]['symmetry'])) + return _refstate[self.atomicnumber]['a'] + + def make_crystal_basis(self): + "Make the basis matrix for the crystal unit cell and the system unit cell." + self.crystal_basis = (self.latticeconstant * self.basis_factor + * self.int_basis) + self.miller_basis = self.latticeconstant * np.identity(3) + self.basis = np.dot(self.directions, self.crystal_basis) + self.check_basis_volume() + + def check_basis_volume(self): + "Check the volume of the unit cell." + vol1 = abs(np.linalg.det(self.basis)) + cellsize = self.atoms_in_unit_cell + if self.bravais_basis is not None: + cellsize *= len(self.bravais_basis) + vol2 = (self.calc_num_atoms() * self.latticeconstant**3 / cellsize) + assert abs(vol1-vol2) < 1e-5 + + def find_directions(self, directions, miller): + "Find missing directions and miller indices from the specified ones." + directions = list(directions) + miller = list(miller) + # Process keyword "orthogonal" + self.find_ortho(directions) + self.find_ortho(miller) + Bravais.find_directions(self, directions, miller) + + def find_ortho(self, idx): + "Replace keyword 'ortho' or 'orthogonal' with a direction." + for i in range(3): + if (isinstance(idx[i], str) + and (idx[i].lower() == "ortho" or + idx[i].lower() == "orthogonal")): + if self.debug: + print("Calculating orthogonal direction", i) + print(idx[i-2], "X", idx[i-1], end=' ') + idx[i] = reduceindex(np.cross(idx[i-2], idx[i-1])) + if self.debug: + print("=", idx[i]) + + +SimpleCubic = SimpleCubicFactory() + + +class FaceCenteredCubicFactory(SimpleCubicFactory): + "A factory for creating face-centered cubic lattices." + + xtal_name = "fcc" + int_basis = np.array([[0, 1, 1], + [1, 0, 1], + [1, 1, 0]]) + basis_factor = 0.5 + inverse_basis = np.array([[-1, 1, 1], + [1, -1, 1], + [1, 1, -1]]) + inverse_basis_factor = 1.0 + + atoms_in_unit_cell = 4 + + +FaceCenteredCubic = FaceCenteredCubicFactory() + + +class BodyCenteredCubicFactory(SimpleCubicFactory): + "A factory for creating body-centered cubic lattices." + + xtal_name = "bcc" + int_basis = np.array([[-1, 1, 1], + [1, -1, 1], + [1, 1, -1]]) + basis_factor = 0.5 + inverse_basis = np.array([[0, 1, 1], + [1, 0, 1], + [1, 1, 0]]) + inverse_basis_factor = 1.0 + + atoms_in_unit_cell = 2 + + +BodyCenteredCubic = BodyCenteredCubicFactory() + + +class DiamondFactory(FaceCenteredCubicFactory): + "A factory for creating diamond lattices." + xtal_name = "diamond" + bravais_basis = [[0, 0, 0], [0.25, 0.25, 0.25]] + + +Diamond = DiamondFactory() diff --git a/lib/cmmde_data.py b/lib/cmmde_data.py new file mode 100644 index 0000000..7ee3f1a --- /dev/null +++ b/lib/cmmde_data.py @@ -0,0 +1,819 @@ +import numpy as np + +from ase.data.vdw import vdw_radii + + +__all__ = ['vdw_radii', 'chemical_symbols', 'ground_state_magnetic_moments', + 'reference_states', 'atomic_names', 'atomic_masses', + 'atomic_numbers', 'covalent_radii'] + +chemical_symbols = [ + # 0 + 'X', + # 1 + 'H', 'He', + # 2 + 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', + # 3 + 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', + # 4 + 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', + 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', + # 5 + 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', + 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', + # 6 + 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', + 'Ho', 'Er', 'Tm', 'Yb', 'Lu', + 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', + 'Po', 'At', 'Rn', + # 7 + 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', + 'Cf', 'Es', 'Fm', 'Md', 'No', 'Lr', + 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', 'Rg', 'Cn', 'Nh', 'Fl', 'Mc', + 'Lv', 'Ts', 'Og'] + +atomic_numbers = {} +for Z, symbol in enumerate(chemical_symbols): + atomic_numbers[symbol] = Z + +# IUPAC version dated 28 November 2016 +atomic_names = [ + '', 'Hydrogen', 'Helium', 'Lithium', 'Beryllium', 'Boron', + 'Carbon', 'Nitrogen', 'Oxygen', 'Fluorine', 'Neon', 'Sodium', + 'Magnesium', 'Aluminium', 'Silicon', 'Phosphorus', 'Sulfur', + 'Chlorine', 'Argon', 'Potassium', 'Calcium', 'Scandium', + 'Titanium', 'Vanadium', 'Chromium', 'Manganese', 'Iron', + 'Cobalt', 'Nickel', 'Copper', 'Zinc', 'Gallium', 'Germanium', + 'Arsenic', 'Selenium', 'Bromine', 'Krypton', 'Rubidium', + 'Strontium', 'Yttrium', 'Zirconium', 'Niobium', 'Molybdenum', + 'Technetium', 'Ruthenium', 'Rhodium', 'Palladium', 'Silver', + 'Cadmium', 'Indium', 'Tin', 'Antimony', 'Tellurium', + 'Iodine', 'Xenon', 'Caesium', 'Barium', 'Lanthanum', + 'Cerium', 'Praseodymium', 'Neodymium', 'Promethium', + 'Samarium', 'Europium', 'Gadolinium', 'Terbium', + 'Dysprosium', 'Holmium', 'Erbium', 'Thulium', 'Ytterbium', + 'Lutetium', 'Hafnium', 'Tantalum', 'Tungsten', 'Rhenium', + 'Osmium', 'Iridium', 'Platinum', 'Gold', 'Mercury', + 'Thallium', 'Lead', 'Bismuth', 'Polonium', 'Astatine', + 'Radon', 'Francium', 'Radium', 'Actinium', 'Thorium', + 'Protactinium', 'Uranium', 'Neptunium', 'Plutonium', + 'Americium', 'Curium', 'Berkelium', 'Californium', + 'Einsteinium', 'Fermium', 'Mendelevium', 'Nobelium', + 'Lawrencium', 'Rutherfordium', 'Dubnium', 'Seaborgium', + 'Bohrium', 'Hassium', 'Meitnerium', 'Darmastadtium', + 'Roentgenium', 'Copernicium', 'Nihonium', 'Flerovium', + 'Moscovium', 'Livermorium', 'Tennessine', 'Oganesson'] + +# Atomic masses are based on: +# +# Meija, J., Coplen, T., Berglund, M., et al. (2016). Atomic weights of +# the elements 2013 (IUPAC Technical Report). Pure and Applied Chemistry, +# 88(3), pp. 265-291. Retrieved 30 Nov. 2016, +# from doi:10.1515/pac-2015-0305 +# +# Standard atomic weights are taken from Table 1: "Standard atomic weights +# 2013", with the uncertainties ignored. +# For hydrogen, helium, boron, carbon, nitrogen, oxygen, magnesium, silicon, +# sulfur, chlorine, bromine and thallium, where the weights are given as a +# range the "conventional" weights are taken from Table 3 and the ranges are +# given in the comments. +# The mass of the most stable isotope (in Table 4) is used for elements +# where there the element has no stable isotopes (to avoid NaNs): Tc, Pm, +# Po, At, Rn, Fr, Ra, Ac, everything after Np +atomic_masses_iupac2016 = np.array([ + 1.0, # X + 1.008, # H [1.00784, 1.00811] + 4.002602, # He + 6.94, # Li [6.938, 6.997] + 9.0121831, # Be + 10.81, # B [10.806, 10.821] + 12.011, # C [12.0096, 12.0116] + 14.007, # N [14.00643, 14.00728] + 15.999, # O [15.99903, 15.99977] + 18.998403163, # F + 20.1797, # Ne + 22.98976928, # Na + 24.305, # Mg [24.304, 24.307] + 26.9815385, # Al + 28.085, # Si [28.084, 28.086] + 30.973761998, # P + 32.06, # S [32.059, 32.076] + 35.45, # Cl [35.446, 35.457] + 39.948, # Ar + 39.0983, # K + 40.078, # Ca + 44.955908, # Sc + 47.867, # Ti + 50.9415, # V + 51.9961, # Cr + 54.938044, # Mn + 55.845, # Fe + 58.933194, # Co + 58.6934, # Ni + 63.546, # Cu + 65.38, # Zn + 69.723, # Ga + 72.630, # Ge + 74.921595, # As + 78.971, # Se + 79.904, # Br [79.901, 79.907] + 83.798, # Kr + 85.4678, # Rb + 87.62, # Sr + 88.90584, # Y + 91.224, # Zr + 92.90637, # Nb + 95.95, # Mo + 97.90721, # 98Tc + 101.07, # Ru + 102.90550, # Rh + 106.42, # Pd + 107.8682, # Ag + 112.414, # Cd + 114.818, # In + 118.710, # Sn + 121.760, # Sb + 127.60, # Te + 126.90447, # I + 131.293, # Xe + 132.90545196, # Cs + 137.327, # Ba + 138.90547, # La + 140.116, # Ce + 140.90766, # Pr + 144.242, # Nd + 144.91276, # 145Pm + 150.36, # Sm + 151.964, # Eu + 157.25, # Gd + 158.92535, # Tb + 162.500, # Dy + 164.93033, # Ho + 167.259, # Er + 168.93422, # Tm + 173.054, # Yb + 174.9668, # Lu + 178.49, # Hf + 180.94788, # Ta + 183.84, # W + 186.207, # Re + 190.23, # Os + 192.217, # Ir + 195.084, # Pt + 196.966569, # Au + 200.592, # Hg + 204.38, # Tl [204.382, 204.385] + 207.2, # Pb + 208.98040, # Bi + 208.98243, # 209Po + 209.98715, # 210At + 222.01758, # 222Rn + 223.01974, # 223Fr + 226.02541, # 226Ra + 227.02775, # 227Ac + 232.0377, # Th + 231.03588, # Pa + 238.02891, # U + 237.04817, # 237Np + 244.06421, # 244Pu + 243.06138, # 243Am + 247.07035, # 247Cm + 247.07031, # 247Bk + 251.07959, # 251Cf + 252.0830, # 252Es + 257.09511, # 257Fm + 258.09843, # 258Md + 259.1010, # 259No + 262.110, # 262Lr + 267.122, # 267Rf + 268.126, # 268Db + 271.134, # 271Sg + 270.133, # 270Bh + 269.1338, # 269Hs + 278.156, # 278Mt + 281.165, # 281Ds + 281.166, # 281Rg + 285.177, # 285Cn + 286.182, # 286Nh + 289.190, # 289Fl + 289.194, # 289Mc + 293.204, # 293Lv + 293.208, # 293Ts + 294.214, # 294Og +]) + +# set atomic_masses to most recent version +atomic_masses = atomic_masses_iupac2016 + +atomic_masses_legacy = np.array([ + 1.00000, # X + 1.00794, # H + 4.00260, # He + 6.94100, # Li + 9.01218, # Be + 10.81100, # B + 12.01100, # C + 14.00670, # N + 15.99940, # O + 18.99840, # F + 20.17970, # Ne + 22.98977, # Na + 24.30500, # Mg + 26.98154, # Al + 28.08550, # Si + 30.97376, # P + 32.06600, # S + 35.45270, # Cl + 39.94800, # Ar + 39.09830, # K + 40.07800, # Ca + 44.95590, # Sc + 47.88000, # Ti + 50.94150, # V + 51.99600, # Cr + 54.93800, # Mn + 55.84700, # Fe + 58.93320, # Co + 58.69340, # Ni + 63.54600, # Cu + 65.39000, # Zn + 69.72300, # Ga + 72.61000, # Ge + 74.92160, # As + 78.96000, # Se + 79.90400, # Br + 83.80000, # Kr + 85.46780, # Rb + 87.62000, # Sr + 88.90590, # Y + 91.22400, # Zr + 92.90640, # Nb + 95.94000, # Mo + np.nan, # Tc + 101.07000, # Ru + 102.90550, # Rh + 106.42000, # Pd + 107.86800, # Ag + 112.41000, # Cd + 114.82000, # In + 118.71000, # Sn + 121.75700, # Sb + 127.60000, # Te + 126.90450, # I + 131.29000, # Xe + 132.90540, # Cs + 137.33000, # Ba + 138.90550, # La + 140.12000, # Ce + 140.90770, # Pr + 144.24000, # Nd + np.nan, # Pm + 150.36000, # Sm + 151.96500, # Eu + 157.25000, # Gd + 158.92530, # Tb + 162.50000, # Dy + 164.93030, # Ho + 167.26000, # Er + 168.93420, # Tm + 173.04000, # Yb + 174.96700, # Lu + 178.49000, # Hf + 180.94790, # Ta + 183.85000, # W + 186.20700, # Re + 190.20000, # Os + 192.22000, # Ir + 195.08000, # Pt + 196.96650, # Au + 200.59000, # Hg + 204.38300, # Tl + 207.20000, # Pb + 208.98040, # Bi + np.nan, # Po + np.nan, # At + np.nan, # Rn + np.nan, # Fr + 226.02540, # Ra + np.nan, # Ac + 232.03810, # Th + 231.03590, # Pa + 238.02900, # U + 237.04820, # Np + np.nan, # Pu + np.nan, # Am + np.nan, # Cm + np.nan, # Bk + np.nan, # Cf + np.nan, # Es + np.nan, # Fm + np.nan, # Md + np.nan, # No + np.nan # Lw +]) + +atomic_masses_common = np.array([ + 1.0, # X + 1.00782503223, # H + 4.00260325413, # He + 7.0160034366, # Li + 9.012183065, # Be + 11.00930536, # B + 12.0000000, # C + 14.00307400443, # N + 15.99491461957, # O + 18.99840316273, # F + 19.9924401762, # Ne + 22.9897692820, # Na + 23.985041697, # Mg + 26.98153853, # Al + 27.97692653465, # Si + 30.97376199842, # P + 31.9720711744, # S + 34.968852682, # Cl + 39.9623831237, # Ar + 38.9637064864, # K + 39.962590863, # Ca + 44.95590828, # Sc + 47.94794198, # Ti + 50.94395704, # V + 51.94050623, # Cr + 54.93804391, # Mn + 55.93493633, # Fe + 58.93319429, # Co + 57.93534241, # Ni + 62.92959772, # Cu + 63.92914201, # Zn + 68.9255735, # Ga + 73.921177761, # Ge + 74.92159457, # As + 79.9165218, # Se + 78.9183376, # Br + 83.9114977282, # Kr + 84.9117897379, # Rb + 87.9056125, # Sr + 88.9058403, # Y + 89.9046977, # Zr + 92.9063730, # Nb + 97.90540482, # Mo + 96.9063667, # Tc + 101.9043441, # Ru + 102.9054980, # Rh + 105.9034804, # Pd + 106.9050916, # Ag + 113.90336509, # Cd + 114.903878776, # In + 119.90220163, # Sn + 120.9038120, # Sb + 129.906222748, # Te + 126.9044719, # I + 131.9041550856, # Xe + 132.9054519610, # Cs + 137.90524700, # Ba + 138.9063563, # La + 139.9054431, # Ce + 140.9076576, # Pr + 141.9077290, # Nd + 144.9127559, # Pm + 151.9197397, # Sm + 152.9212380, # Eu + 157.9241123, # Gd + 158.9253547, # Tb + 163.9291819, # Dy + 164.9303288, # Ho + 165.9302995, # Er + 168.9342179, # Tm + 173.9388664, # Yb + 174.9407752, # Lu + 179.9465570, # Hf + 180.9479958, # Ta + 183.95093092, # W + 186.9557501, # Re + 191.9614770, # Os + 192.9629216, # Ir + 194.9647917, # Pt + 196.96656879, # Au + 201.97064340, # Hg + 204.9744278, # Tl + 207.9766525, # Pb + 208.9803991, # Bi + 208.9824308, # Po + 209.9871479, # At + 222.0175782, # Rn + 223.0197360, # Fr + 226.0254103, # Ra + 227.0277523, # Ac + 232.0380558, # Th + 231.0358842, # Pa + 238.0507884, # U + 237.0481736, # Np + 244.0642053, # Pu + 243.0613813, # Am + 247.0703541, # Cm + 247.0703073, # Bk + 251.0795886, # Cf + 252.082980, # Es + 257.0951061, # Fm + 258.0984315, # Md + 259.10103, # No + 262.10961, # Lr + 267.12179, # Rf + 268.12567, # Db + 271.13393, # Sg + 272.13826, # Bh + 270.13429, # Hs + 276.15159, # Mt + 281.16451, # Ds + 280.16514, # Rg + 285.17712, # Cn + 284.17873, # Nh + 289.19042, # Fl + 288.19274, # Mc + 293.20449, # Lv + 292.20746, # Ts + 294.21392, # Og +]) + + +# Covalent radii from: +# +# Covalent radii revisited, +# Beatriz Cordero, Verónica Gómez, Ana E. Platero-Prats, Marc Revés, +# Jorge Echeverría, Eduard Cremades, Flavia Barragán and Santiago Alvarez, +# Dalton Trans., 2008, 2832-2838 DOI:10.1039/B801115J +missing = 0.2 +covalent_radii = np.array([ + missing, # X + 0.31, # H + 0.28, # He + 1.28, # Li + 0.96, # Be + 0.84, # B + 0.76, # C + 0.71, # N + 0.66, # O + 0.57, # F + 0.58, # Ne + 1.66, # Na + 1.41, # Mg + 1.21, # Al + 1.11, # Si + 1.07, # P + 1.05, # S + 1.02, # Cl + 1.06, # Ar + 2.03, # K + 1.76, # Ca + 1.70, # Sc + 1.60, # Ti + 1.53, # V + 1.39, # Cr + 1.39, # Mn + 1.32, # Fe + 1.26, # Co + 1.24, # Ni + 1.32, # Cu + 1.22, # Zn + 1.22, # Ga + 1.20, # Ge + 1.19, # As + 1.20, # Se + 1.20, # Br + 1.16, # Kr + 2.20, # Rb + 1.95, # Sr + 1.90, # Y + 1.75, # Zr + 1.64, # Nb + 1.54, # Mo + 1.47, # Tc + 1.46, # Ru + 1.42, # Rh + 1.39, # Pd + 1.45, # Ag + 1.44, # Cd + 1.42, # In + 1.39, # Sn + 1.39, # Sb + 1.38, # Te + 1.39, # I + 1.40, # Xe + 2.44, # Cs + 2.15, # Ba + 2.07, # La + 2.04, # Ce + 2.03, # Pr + 2.01, # Nd + 1.99, # Pm + 1.98, # Sm + 1.98, # Eu + 1.96, # Gd + 1.94, # Tb + 1.92, # Dy + 1.92, # Ho + 1.89, # Er + 1.90, # Tm + 1.87, # Yb + 1.87, # Lu + 1.75, # Hf + 1.70, # Ta + 1.62, # W + 1.51, # Re + 1.44, # Os + 1.41, # Ir + 1.36, # Pt + 1.36, # Au + 1.32, # Hg + 1.45, # Tl + 1.46, # Pb + 1.48, # Bi + 1.40, # Po + 1.50, # At + 1.50, # Rn + 2.60, # Fr + 2.21, # Ra + 2.15, # Ac + 2.06, # Th + 2.00, # Pa + 1.96, # U + 1.90, # Np + 1.87, # Pu + 1.80, # Am + 1.69, # Cm + missing, # Bk + missing, # Cf + missing, # Es + missing, # Fm + missing, # Md + missing, # No + missing, # Lr + missing, # Rf + missing, # Db + missing, # Sg + missing, # Bh + missing, # Hs + missing, # Mt + missing, # Ds + missing, # Rg + missing, # Cn + missing, # Nh + missing, # Fl + missing, # Mc + missing, # Lv + missing, # Ts + missing, # Og +]) + + +# This data is from Ashcroft and Mermin. +# Most constants are listed in periodic table, inside front cover. +# Reference states that have a non-trivial basis have a 'basis' key. +# If the basis is None, it means it has a basis but we have not tabulated it. +# For basis of RHL systems (represented here as basis_x) see page 127. +# For TET systems see page 127, too. +reference_states = [ + None, # X + {'symmetry': 'diatom', 'd': 0.74}, # H + {'symmetry': 'atom'}, # He + {'symmetry': 'bcc', 'a': 3.49}, # Li + {'symmetry': 'hcp', 'c/a': 1.567, 'a': 2.29}, # Be + {'symmetry': 'tetragonal', 'c/a': 0.576, 'a': 8.73, # B + 'basis': None}, + {'symmetry': 'diamond', 'a': 3.57}, # C + {'symmetry': 'diatom', 'd': 1.10}, # N + {'symmetry': 'diatom', 'd': 1.21}, # O + {'symmetry': 'diatom', 'd': 1.42}, # F + {'symmetry': 'fcc', 'a': 4.43}, # Ne + {'symmetry': 'bcc', 'a': 4.23}, # Na + {'symmetry': 'hcp', 'c/a': 1.624, 'a': 3.21}, # Mg + {'symmetry': 'fcc', 'a': 4.05}, # Al + {'symmetry': 'diamond', 'a': 5.43}, # Si + {'symmetry': 'cubic', 'a': 7.17, # P + 'basis': None}, + {'symmetry': 'orthorhombic', 'c/a': 2.339, 'a': 10.47, 'b/a': 1.229, # S + 'basis': None}, + {'symmetry': 'orthorhombic', 'c/a': 1.324, 'a': 6.24, 'b/a': 0.718, # Cl + 'basis': None}, + {'symmetry': 'fcc', 'a': 5.26}, # Ar + {'symmetry': 'bcc', 'a': 5.23}, # K + {'symmetry': 'fcc', 'a': 5.58}, # Ca + {'symmetry': 'hcp', 'c/a': 1.594, 'a': 3.31}, # Sc + {'symmetry': 'hcp', 'c/a': 1.588, 'a': 2.95}, # Ti + {'symmetry': 'bcc', 'a': 3.02}, # V + {'symmetry': 'bcc', 'a': 2.88}, # Cr + {'symmetry': 'cubic', 'a': 8.89, # Mn + 'basis': None}, + {'symmetry': 'bcc', 'a': 2.87}, # Fe + {'symmetry': 'hcp', 'c/a': 1.622, 'a': 2.51}, # Co + {'symmetry': 'fcc', 'a': 3.52}, # Ni + {'symmetry': 'fcc', 'a': 3.61}, # Cu + {'symmetry': 'hcp', 'c/a': 1.856, 'a': 2.66}, # Zn + {'symmetry': 'orthorhombic', 'c/a': 1.695, 'a': 4.51, 'b/a': 1.001, # Ga + 'basis': None}, + {'symmetry': 'diamond', 'a': 5.66}, # Ge + {'symmetry': 'rhombohedral', 'a': 4.13, 'alpha': 54.10, # As + 'basis_x': np.array(0.226) * (-1, 1)}, + {'symmetry': 'hcp', 'c/a': 1.136, 'a': 4.36, # Se + 'basis': None}, # Needs 3-atom basis + {'symmetry': 'orthorhombic', 'c/a': 1.307, 'a': 6.67, 'b/a': 0.672, # Br + 'basis': None}, + {'symmetry': 'fcc', 'a': 5.72}, # Kr + {'symmetry': 'bcc', 'a': 5.59}, # Rb + {'symmetry': 'fcc', 'a': 6.08}, # Sr + {'symmetry': 'hcp', 'c/a': 1.571, 'a': 3.65}, # Y + {'symmetry': 'hcp', 'c/a': 1.593, 'a': 3.23}, # Zr + {'symmetry': 'bcc', 'a': 3.30}, # Nb + {'symmetry': 'bcc', 'a': 3.15}, # Mo + {'symmetry': 'hcp', 'c/a': 1.604, 'a': 2.74}, # Tc + {'symmetry': 'hcp', 'c/a': 1.584, 'a': 2.70}, # Ru + {'symmetry': 'fcc', 'a': 3.80}, # Rh + {'symmetry': 'fcc', 'a': 3.89}, # Pd + {'symmetry': 'fcc', 'a': 4.09}, # Ag + {'symmetry': 'hcp', 'c/a': 1.886, 'a': 2.98}, # Cd + # For In, A&M give a face-centered cell; we need some sqrt2 conversions. + {'symmetry': 'bct', 'c/a': 1.076 * 2**.5, 'a': 4.59 / 2**.5}, # In + {'symmetry': 'bct', 'c/a': 0.546, 'a': 5.82, # Sn + 'basis': [[0.0, 0.0, 0.0], [0.25, 0.75, 0.5]]}, + {'symmetry': 'rhombohedral', 'a': 4.51, 'alpha': 57.60, # Sb + 'basis_x': np.array(0.233) * (-1, 1)}, + {'symmetry': 'hcp', 'c/a': 1.330, 'a': 4.45, # Te + 'basis': None}, # Te needs a 3-atom basis. + {'symmetry': 'orthorhombic', 'c/a': 1.347, 'a': 7.27, 'b/a': 0.659, # I + 'basis': None}, + {'symmetry': 'fcc', 'a': 6.20}, # Xe + {'symmetry': 'bcc', 'a': 6.05}, # Cs + {'symmetry': 'bcc', 'a': 5.02}, # Ba + {'symmetry': 'hcp', 'c/a': 1.619, 'a': 3.75}, # La + {'symmetry': 'fcc', 'a': 5.16}, # Ce + {'symmetry': 'hcp', 'c/a': 1.614, 'a': 3.67}, # Pr + {'symmetry': 'hcp', 'c/a': 1.614, 'a': 3.66}, # Nd + None, # Pm + {'symmetry': 'rhombohedral', 'a': 9.00, 'alpha': 23.13, + 'basis_x': np.array(0.222) * (0, -1, 1)}, # Sm + {'symmetry': 'bcc', 'a': 4.61}, # Eu + {'symmetry': 'hcp', 'c/a': 1.588, 'a': 3.64}, # Gd + {'symmetry': 'hcp', 'c/a': 1.581, 'a': 3.60}, # Th + {'symmetry': 'hcp', 'c/a': 1.573, 'a': 3.59}, # Dy + {'symmetry': 'hcp', 'c/a': 1.570, 'a': 3.58}, # Ho + {'symmetry': 'hcp', 'c/a': 1.570, 'a': 3.56}, # Er + {'symmetry': 'hcp', 'c/a': 1.570, 'a': 3.54}, # Tm + {'symmetry': 'fcc', 'a': 5.49}, # Yb + {'symmetry': 'hcp', 'c/a': 1.585, 'a': 3.51}, # Lu + {'symmetry': 'hcp', 'c/a': 1.582, 'a': 3.20}, # Hf + {'symmetry': 'bcc', 'a': 3.31}, # Ta + {'symmetry': 'bcc', 'a': 3.16}, # W + {'symmetry': 'hcp', 'c/a': 1.615, 'a': 2.76}, # Re + {'symmetry': 'hcp', 'c/a': 1.579, 'a': 2.74}, # Os + {'symmetry': 'fcc', 'a': 3.84}, # Ir + {'symmetry': 'fcc', 'a': 3.92}, # Pt + {'symmetry': 'fcc', 'a': 4.08}, # Au + {'symmetry': 'rhombohedral', 'a': 2.99, 'alpha': 70.45, # Hg + 'basis_x': np.zeros(1)}, + {'symmetry': 'hcp', 'c/a': 1.599, 'a': 3.46}, # Tl + {'symmetry': 'fcc', 'a': 4.95}, # Pb + {'symmetry': 'rhombohedral', 'a': 4.75, 'alpha': 57.14, + 'basis_x': np.array(0.237) * (-1, 1)}, # Bi + {'symmetry': 'sc', 'a': 3.35}, # Po + None, # At + None, # Rn + None, # Fr + None, # Ra + {'symmetry': 'fcc', 'a': 5.31}, # Ac + {'symmetry': 'fcc', 'a': 5.08}, # Th + {'symmetry': 'tetragonal', 'c/a': 0.825, 'a': 3.92}, # Pa + {'symmetry': 'orthorhombic', 'c/a': 2.056, 'a': 2.85, 'b/a': 1.736}, # U + {'symmetry': 'orthorhombic', 'c/a': 1.411, 'a': 4.72, 'b/a': 1.035}, # Np + {'symmetry': 'monoclinic'}, # Pu + None, # Am + None, # Cm + None, # Bk + None, # Cf + None, # Es + None, # Fm + None, # Md + None, # No + None, # Lr + None, # Rf + None, # Db + None, # Sg + None, # Bh + None, # Hs + None, # Mt + None, # Ds + None, # Rg + None, # Cn + None, # Nh + None, # Fl + None, # Mc + None, # Lv + None, # Ts + None, # Og +] + +# http://www.webelements.com +ground_state_magnetic_moments = np.array([ + 0.0, # X + 1.0, # H + 0.0, # He + 1.0, # Li + 0.0, # Be + 1.0, # B + 2.0, # C + 3.0, # N + 2.0, # O + 1.0, # F + 0.0, # Ne + 1.0, # Na + 0.0, # Mg + 1.0, # Al + 2.0, # Si + 3.0, # P + 2.0, # S + 1.0, # Cl + 0.0, # Ar + 1.0, # K + 0.0, # Ca + 1.0, # Sc + 2.0, # Ti + 3.0, # V + 6.0, # Cr + 5.0, # Mn + 4.0, # Fe + 3.0, # Co + 2.0, # Ni + 1.0, # Cu + 0.0, # Zn + 1.0, # Ga + 2.0, # Ge + 3.0, # As + 2.0, # Se + 1.0, # Br + 0.0, # Kr + 1.0, # Rb + 0.0, # Sr + 1.0, # Y + 2.0, # Zr + 5.0, # Nb + 6.0, # Mo + 5.0, # Tc + 4.0, # Ru + 3.0, # Rh + 0.0, # Pd + 1.0, # Ag + 0.0, # Cd + 1.0, # In + 2.0, # Sn + 3.0, # Sb + 2.0, # Te + 1.0, # I + 0.0, # Xe + 1.0, # Cs + 0.0, # Ba + 1.0, # La + 1.0, # Ce + 3.0, # Pr + 4.0, # Nd + 5.0, # Pm + 6.0, # Sm + 7.0, # Eu + 8.0, # Gd + 5.0, # Tb + 4.0, # Dy + 3.0, # Ho + 2.0, # Er + 1.0, # Tm + 0.0, # Yb + 1.0, # Lu + 2.0, # Hf + 3.0, # Ta + 4.0, # W + 5.0, # Re + 4.0, # Os + 3.0, # Ir + 2.0, # Pt + 1.0, # Au + 0.0, # Hg + 1.0, # Tl + 2.0, # Pb + 3.0, # Bi + 2.0, # Po + 1.0, # At + 0.0, # Rn + 1.0, # Fr + 0.0, # Ra + 1.0, # Ac + 2.0, # Th + 3.0, # Pa + 4.0, # U + 5.0, # Np + 6.0, # Pu + 7.0, # Am + 8.0, # Cm + 5.0, # Bk + 4.0, # Cf + 4.0, # Es + 2.0, # Fm + 1.0, # Md + 0.0, # No + np.nan]) # Lr diff --git a/lib/cmmde_dcdftb.py b/lib/cmmde_dcdftb.py new file mode 100644 index 0000000..d1f5d92 --- /dev/null +++ b/lib/cmmde_dcdftb.py @@ -0,0 +1,225 @@ +import os +from cmmde_hubbard import hubbard, azimuth +def dcdftb(job,method,geom,charge,mult,dispersion,para_path,temp,pressure,ensembel,thermostat,deltat,step,mdprint,a1,a2,a3,b1,b2,b3,c1,c2,c3,restart,traject,velocity,dftbinp,softpot,softtype,softrange,softcenter,metarest,metafreq,metaheight,cvtype,metawidth,pow1,pow2,rcut,fesstart,fesend,fesbin,ag1,ag2,ag3,ag4,solvent,nroots,target,transmult,ocsstr,writetrans,lc,bufrad,delta,opttype,freqtype,econv,dconv): + symb = [] + x = [] + y = [] + z = [] + with open(geom, 'r') as f: + Natom = int(next(f).strip()) + next(f) + for line in f: + arr = line.split() + symb.append(arr[0]) + x.append(arr[1]) + y.append(arr[2]) + z.append(arr[3]) + # Menghitung jumlah atom + + elements = list(set(symb)) + Numelements = len(elements) + if 'TV' in elements: + elements.remove('TV') + Numelements = len(elements) + with open("cmmd.in",'w') as f: + if method == "DFTB2_gammah": + print("DC=FALSE",file=f) + print("SCC=(LC={} DAMPXH=TRUE DAMPXHZETA=4.5 ECONV={} DCONV={})".format(lc,econv,dconv), file=f) + elif method == "DFTB2": + print("DC=FALSE",file=f) + print("SCC=(LC={} ECONV={} DCONV={})".format(lc, econv, dconv), file=f) + elif method == "DFTB3": + print("DC=FALSE",file=f) + if dispersion != 'D3H5': + print("SCC=(THIRDFULL=TRUE DAMPXH=TRUE DAMPXHZETA=4.0 LC={} ECONV={} DCONV={})".format(lc, econv, dconv),file=f) + else: + print("SCC=(THIRDFULL=TRUE DAMPXH=FALSE LC={} ECONV={} DCONV={})".format(lc, econv, dconv),file=f) + + elif method == "DFTB3-diag": + print("DC=FALSE",file=f) + print("SCC=(THIRDDIAG=TRUE DAMPXH=TRUE DAMPXHZETA=4.95 LC={} ECONV={} DCONV={})".format(lc, econv, dconv),file=f) + elif method == "DCDFTB2_gammah": + print("DC=(BUFRAD={} DELTARXYZ={})".format(bufrad,delta),file=f) + print("SCC=(LC={} DAMPXH=TRUE DAMPXHZETA=4.5 ECONV={} DCONV={})".format(lc,econv,dconv), file=f) + elif method == "DCDFTB2": + print("DC=(BUFRAD={} DELTARXYZ={})".format(bufrad,delta),file=f) + print("SCC=(LC={} ECONV={} DCONV={})".foramt(lc, econv, dconv),file=f) + elif method == "DCDFTB3": + print("DC=(BUFRAD={} DELTARXYZ={})".format(bufrad,delta),file=f) + print("SCC=(THIRDFULL=TRUE DAMPXH=TRUE DAMPXHZETA=4.0 LC={} ECONV={} DCONV={})".format(lc, econv, dconv),file=f) + elif method == "DCDFTB3-diag": + print("DC=(BUFRAD={} DELTARXYZ={}))".format(bufrad,delta),file=f) + print("SCC=(THIRDDIAG=TRUE DAMPXH=TRUE DAMPXHZETA=4.95 LC={} ECONV={} DCONV={})".format(lc, econv, dconv),file=f) + # Mapping pelarut implisit + gbsolventtype = { 'water': '1','acetonitril': '2','dimethylsulfoxide':'3','methanol':'4','chloroform':'5','dichloromethane':'6','benzene':'7','toluene':'8','acetone':'9','tetrahydrofuran':'10','diethylether':'11','carbondisulfide':'12','dimethylformamide':'13','hexane':'14','nitromethane':'15','furan':'16','dioxane':'17','ethylacetate':'18','phenol':'19','aniline':'20','benzaldehyde':'21','octanol':'23','dimethylacetamide':'26','ethanol':'25','formamide':'27','methylethylketone':'28'} + if solvent != 'none': + if job == 'td': + if solvent == 'ethanol': gbsolventtype[solvent] = 4 + print("SCC=(ALPB=TRUE GBSOLVENTTYPE={} GBPARAMTYPE=7)".format(gbsolventtype[solvent]),file=f) + print("SCC=(SA=TRUE GBSAHBOND=TRUE)",file=f) + else: + print("SCC=(ALPB=TRUE GBSOLVENTTYPE={} GBPARAMTYPE=4)".format(gbsolventtype[solvent]),file=f) + print("SCC=(SA=TRUE GBSAHBOND=TRUE)",file=f) + if job == 'td': + print("TD = (NSTATE={} TARGETSTATE={} MULT={} OSCSTR={} WRITETRANSITION = {})".format(nroots,target,transmult,ocsstr,writetrans),file=f) + if dispersion == "D3": + print("DISPERSION=(DISPTYPE=4)",file=f) + elif dispersion == "D2": + print("DISPERSION=(DISPTYPE=1)",file=f) + elif dispersion == "SK": + print("DISPERSION=(DISPTYPE=2)",file=f) + elif dispersion == "LJ": + print("DISPERSION=(DISPTYPE=3)",file=f) + elif dispersion == "D3": + print("DISPERSION=(DISPTYPE=4)",file=f) + elif dispersion == "D3BJ": + print("DISPERSION=(DISPTYPE=5)",file=f) + elif dispersion == "D3H4": + print("DISPERSION=(DISPTYPE=6)",file=f) + elif dispersion == "DFTulg": + print("DISPERSION=(DISPTYPE=7)",file=f) + elif dispersion == "dDMC": + print("DISPERSION=(DISPTYPE=8)",file=f) + elif dispersion == "D3H5": + print("DISPERSION=(DISPTYPE=9)",file=f) + elif dispersion == "kubilius": + print("DISPERSION=(DISPTYPE=10)",file=f) + elif dispersion == "goursot": + print("DISPERSION=(DISPTYPE=11)",file=f) + elif dispersion == "vdwts": + print("DISPERSION=(DISPTYPE=12)",file=f) + elif dispersion == "manybody": + print("DISPERSION=(DISPTYPE=13)",file=f) + elif dispersion == "D4": + print("DISPERSION=(DISPTYPE=14)",file=f) + + if "opt" in job: + opt_type={'bfgs':'1','sd':'2','cg':'3','qm':'4','fire':'5'} + print("OPT=(MAXITER=1000 OPTTYPE={})".format(opt_type[opttype]),file=f) + if "freq" in job: + print("FREQ=(THERMOTEMP={} THERMOPRES={} FREQTYPE={})".format(temp,pressure,freqtype),file=f) + if ensembel == 'NVE': + nvt = 'FALSE' + elif ensembel == 'NVT': + nvt = 'TRUE' + if thermostat == 'nose': + thermo = 3 + elif thermostat == 'berendsen': + thermo = 4 + elif thermostat == 'andersen': + thermo = 5 + if job == "md": + if ensembel == 'NVT': + nvt = 'TRUE' + else: + nvt = 'FALSE' + print('MD=(NVT={} NVTTYPE={} BATHTEMP={} ERRORTEMP=100)'.format(nvt,thermo,temp),file=f) + print('MD=(DELTAT={} NSTEP={} PRINT={})'.format(deltat*1e-15,step,mdprint),file=f) + if softpot == 'true': + print('MD=(SOFT=TRUE SOFTSHAPETYPE={} SOFTRANGE={} SOFTCENTERTYPE={})'.format(softtype,softrange,softcenter)) + if restart == 'true': + print('MD=(READVELOCITY=TRUE)',file=f) + if job == "mtd": + if ensembel == 'NVT': + nvt = 'TRUE' + else: + nvt = 'FALSE' + if metarest == 'false': + metarest = 'FALSE' + else: + metarest = 'TRUE' + print('MD=(NVT={} NVTTYPE={} BATHTEMP={} ERRORTEMP=100)'.format(nvt,thermo,temp),file=f) + print('MD=(DELTAT={} NSTEP={} PRINT={})'.format(deltat*1e-15,step,mdprint),file=f) + print('MD=(METADYNAMICS=TRUE METARESTART={} METAPRINTFES=TRUE METAFREQ={} METAHEIGHT={})'.format(metarest,metafreq,metaheight),file=f) + if softpot == 'true': + print('MD=(SOFT=TRUE SOFTSHAPETYPE={} SOFTRANGE={} SOFTCENTERTYPE={})'.format(softtype,softrange,softcenter),file=f) + if restart == 'true': + print('MD=(READVELOCITY=TRUE)',file=f) + + with open('metacv.dat','w') as fcv: + atomgroup1 = ag1.split() + atomgroup2 = ag2.split() + nag1 = len(atomgroup1) + nag2 = len(atomgroup2) + if cvtype == 'coordnum': + print("""RATIONALCOORDINATIONNUMBER {} {} {} {} {} {} LABELS AVERAGE {} {} {} +{} +{} + """.format(metawidth,nag1,nag2,pow1,pow2,rcut,fesstart,fesend,fesbin,ag1,ag2),file=fcv) + if cvtype == 'distance': + print("BONDDISTANCE {} {} {} {} {} {}".format(metawidth,ag1,ag2,fesstart,fesend,fesbin),file=fcv) + if cvtype == 'angle': + print("BONDANGLE {} {} {} {} {} {} {}".format(metawidth,ag1,ag2,ag3,fesstart,fesend,fesbin),file=fcv) + if cvtype == 'dihedral': + print("BONDDIHEDRAL {} {} {} {} {} {} {} {}".format(metawidth,ag1,ag2,ag3,ag4,fesstart,fesend,fesbin), file=fcv) + if cvtype == 'distancediff': + print("BONDDISTANCEDIFFERENCE {} {} {} {} {} {} {} {}".format(metawidth,ag1,ag2,ag3,ag4,fesstart,fesend,fesbin),file=fcv) + if cvtype == 'distanceadd': + print("BONDDISTANCEADDITION {} {} {} {} {} {} {} {}".format(metawidth,ag1,ag2,ag3,ag4,fesstart,fesend,fesbin),file=fcv) + if cvtype == 'meandistance': + print("""MEANDISTANCE {} {} {} {} LABELS {} {} {} +{} +{} + """.format(metawidth,nag1,nag2,pow1,fesstart,fesend,fesbin,ag1,ag2),file=fcv) + if cvtype == 'pointplanedistance': + print("ATOMPOINTPLANCEDISTANCE {} {} {} {} {}".format(metawidth,ag1,ag2,ag3,ag4),file=fcv) + + print("",file=f) + print("DCDFTB input generated from CMMDE code",file=f) + print("",file=f) + print(Numelements,file=f) + # Pemetaan turunan Hubbard untuk atom-atom tertentu: + for element in elements: + if method == 'DFTB2' or method == 'DCDFTB2' or method == 'DFTB3-diag' or method == 'DCDFTB3-diag' or method == 'DFTB2_gammah' or method == 'DCDFTB2_gammah': + print(element,azimuth(element),file=f) + elif method == 'DFTB3' or method == 'DCDFTB3' or method == 'DCDFTB3-diag': + print(element,azimuth(element),hubbard(element),file=f) + + ind = 0 + for element2 in elements: + os.system("cp {}/{}-{}.skf .".format(para_path,element,element2)) + if ind < len(elements): + print(element+'-'+element2+'.skf',end=' ',file=f) + ind+=1 + if ind == len(elements): + print(' ',file=f) + print("",file=f) + print("{} {} {}".format(Natom,charge,mult),file=f) + if restart == 'false': + for symb, x, y, z in zip(symb,x,y,z): + print("{} {} {} {}".format(symb,x,y,z), file=f) + else: + with open(traject, 'r') as ftraj: + lines = ftraj.readlines() + coords = [] + for i in range(-Natom,0): + coords.append(lines[i].strip('\n')) + with open(velocity,'r') as fvel: + lines = fvel.readlines() + velocities = [] + for i in range(-Natom,0): + velocities.append(lines[i].strip('\n')) + with open('veloc.dat','w') as fveloc: + for i in velocities: + print(i[3:], file=fveloc) + + with open(dftbinp, 'r') as inp: + latt_info = [] + for line in inp: + if 'TV' in line: + arr = line.strip('\n') + latt_info.append(arr) + + for i in coords: + print(i, file=f) + for i in latt_info: + print(i, file=f) + + if a1 != 0: + print("""TV {} {} {} +TV {} {} {} +TV {} {} {}""".format(a1,a2,a3,b1,b2,b3,c1,c2,c3),file=f) + print(" ",file=f) + + + diff --git a/lib/cmmde_decahedron.py b/lib/cmmde_decahedron.py new file mode 100644 index 0000000..246e71c --- /dev/null +++ b/lib/cmmde_decahedron.py @@ -0,0 +1,79 @@ +import numpy as np + +from cmmde_atoms import Atoms +from cmmde_clusterutil import get_element_info + + +def Decahedron(symbol, p, q, r, latticeconstant=None): + """ + Return a decahedral cluster. + + Parameters + ---------- + symbol: Chemical symbol (or atomic number) of the element. + + p: Number of atoms on the (100) facets perpendicular to the five + fold axis. + + q: Number of atoms on the (100) facets parallel to the five fold + axis. q = 1 corresponds to no visible (100) facets. + + r: Depth of the Marks re-entrence at the pentagon corners. r = 0 + corresponds to no re-entrence. + + latticeconstant (optional): The lattice constant. If not given, + then it is extracted form ase.data. + """ + + symbol, atomic_number, latticeconstant = get_element_info( + symbol, latticeconstant) + + # Check values of p, q, r + if p < 1 or q < 1: + raise ValueError("p and q must be greater than 0.") + + if r < 0: + raise ValueError("r must be greater than or equal to 0.") + + # Defining constants + t = 2.0 * np.pi / 5.0 + b = latticeconstant / np.sqrt(2.0) + a = b * np.sqrt(3.0) / 2.0 + + verticies = a * np.array([[np.cos(np.pi / 2.), np.sin(np.pi / 2.), 0.], + [np.cos(t * 1. + np.pi / 2.), + np.sin(t * 1. + np.pi / 2.), 0.], + [np.cos(t * 2. + np.pi / 2.), + np.sin(t * 2. + np.pi / 2.), 0.], + [np.cos(t * 3. + np.pi / 2.), + np.sin(t * 3. + np.pi / 2.), 0.], + [np.cos(t * 4. + np.pi / 2.), np.sin(t * 4. + np.pi / 2.), 0.]]) + + # Number of atoms on the five fold axis and a nice constant + h = p + q + 2 * r - 1 + g = h - q + 1 # p + 2*r + + positions = [] + # Make the five fold axis + for j in range(h): + pos = np.array([0.0, 0.0, j * b - (h - 1) * b / 2.0]) + positions.append(pos) + + # Make pentagon rings around the five fold axis + for n in range(1, h): + # Condition for (100)-planes + if n < g: + for m in range(5): + v1 = verticies[m - 1] + v2 = verticies[m] + for i in range(n): + # Condition for marks re-entrence + if n - i < g - r and i < g - r: + for j in range(h - n): + pos = (n - i) * v1 + i * v2 + pos += np.array([0.0, 0.0, j * b - + (h - n - 1) * b / 2.0]) + positions.append(pos) + + symbols = [atomic_number] * len(positions) + return Atoms(symbols=symbols, positions=positions) diff --git a/lib/cmmde_density.py b/lib/cmmde_density.py new file mode 100755 index 0000000..50d6699 --- /dev/null +++ b/lib/cmmde_density.py @@ -0,0 +1,17 @@ +from scipy.constants import N_A + +def density(geom): + a1 = 0 + a2 = 0 + a3 = 0 + with open(geom, 'r') as f: + for line in f: + if "CRYST1" in line: + arr = line.split() + a1 = float(arr[1]) + a2 = float(arr[2]) + a3 = float(arr[3]) + V = a1*a2*a3*10**-24 # Volume dalam cm^3 + dens = mass/V # Massa jenis dalam g/cm^3 + + print("Density = {}".format(dens)) \ No newline at end of file diff --git a/lib/cmmde_dftb.py b/lib/cmmde_dftb.py new file mode 100644 index 0000000..1589cb0 --- /dev/null +++ b/lib/cmmde_dftb.py @@ -0,0 +1,315 @@ +from cmmde_hubbard import hubbard, azimuth +def xyz2gen(geom,a1,a2,a3,b1,b2,b3,c1,c2,c3): + sym = [] + x = [] + y = [] + z = [] + elements = [] + with open(geom,'r') as f: + Natom = int(next(f)) + next(f) + for line in f: + arr = line.split() + sym.append(arr[0]) + x.append(float(arr[1])) + y.append(float(arr[2])) + z.append(float(arr[3])) + for index,element in enumerate(sym): + if sym[index] != sym[index-1]: + elements.append(element) + + with open("in.gen", 'w') as f: + types = "" + if a1 != 0: + types += "S" + else: + types += "C" + print("{} {}".format(Natom,types),file=f) + for i in elements: + print(i, end=' ',file=f) + print("",file=f) + indx = 1 + sindx = 0 + sym_indx = [] + for i,symbol in enumerate(sym): + if sym[i] != sym[i-1]: + sindx+=1 + sym_indx.append(sindx) + else: + sindx+=0 + sym_indx.append(sindx) + for sym_indx,i,j,k in zip(sym_indx,x,y,z): + print(indx,sym_indx,i,j,k,file=f) + indx+=1 + if 'S' in types: + print("0 0 0",file=f) + print("{} {} {}".format(a1,a2,a3),file=f) + print("{} {} {}".format(b1,b2,b3),file=f) + print("{} {} {}".format(c1,c2,c3),file=f) + +def poscar2gen(geom): + sym = [] + a = [] + b = [] + c = [] + x = [] + y = [] + z = [] + coord_type = [] + with open(geom, 'r') as f: + next(f) + next(f) + acell = next(f).split() + bcell = next(f).split() + ccell = next(f).split() + a.append(acell) + b.append(bcell) + c.append(ccell) + next(f) + next(f) + if 'direct' in next(f): + coord_type.append("F") + else: + coord_type.append("S") + for line in f: + arr = line.split() + x.append(arr[0]) + y.append(arr[1]) + z.append(arr[2]) + sym.append(arr[3]) + with open('in.gen','w') as f: + elements = [] + print("{} {}".format(len(sym),coord_type[-1]),file=f) + for index,element in enumerate(sym): + if sym[index] != sym[index-1]: + elements.append(element) + for i in elements: + print(i, end=' ',file=f) + print("",file=f) + indx = 1 + sindx = 0 + sym_indx = [] + for i,symbol in enumerate(sym): + if sym[i] != sym[i-1]: + sindx+=1 + sym_indx.append(sindx) + else: + sindx+=0 + sym_indx.append(sindx) + for sym_indx,i,j,k in zip(sym_indx,x,y,z): + print(indx,sym_indx,i,j,k,file=f) + indx+=1 + if 'S' or 'F' in coord_type: + print("0 0 0",file=f) + print("{} {} {}".format(a[0][0],a[0][1],a[0][2]),file=f) + print("{} {} {}".format(b[0][0],b[0][1],b[0][2]),file=f) + print("{} {} {}".format(c[0][0],c[0][1],c[0][2]),file=f) + +def vasp2gen(geom): + sym = [] + a = [] + b = [] + c = [] + x = [] + y = [] + z = [] + coord_type = [] + with open(geom, 'r') as f: + next(f) + next(f) + acell = next(f).split() + bcell = next(f).split() + ccell = next(f).split() + a.append(acell) + b.append(bcell) + c.append(ccell) + next(f) + next(f) + next(f) + if 'direct' in next(f): + coord_type.append("F") + else: + coord_type.append("S") + for line in f: + arr = line.split() + x.append(arr[0]) + y.append(arr[1]) + z.append(arr[2]) + sym.append(arr[-1]) + with open('in.gen','w') as f: + elements = [] + print("{} {}".format(len(sym),coord_type[-1]),file=f) + for index,element in enumerate(sym): + if sym[index] != sym[index-1]: + elements.append(element) + for i in elements: + print(i, end=' ',file=f) + print("",file=f) + indx = 1 + sindx = 0 + sym_indx = [] + for i,symbol in enumerate(sym): + if sym[i] != sym[i-1]: + sindx+=1 + sym_indx.append(sindx) + else: + sindx+=0 + sym_indx.append(sindx) + for sym_indx,i,j,k in zip(sym_indx,x,y,z): + print(indx,sym_indx,i,j,k,file=f) + indx+=1 + if 'S' or 'F' in coord_type: + print("0 0 0",file=f) + print("{} {} {}".format(a[0][0],a[0][1],a[0][2]),file=f) + print("{} {} {}".format(b[0][0],b[0][1],b[0][2]),file=f) + print("{} {} {}".format(c[0][0],c[0][1],c[0][2]),file=f) + +def dftb(geom,job,activeatoms,method,parapath,dispersion,kpts,hcorr): + elements = "" + coord_type = "" + if '.gen' in geom: + with open(geom,'r') as f: + arr = next(f).split() + coord_type+=arr[1] + elements+=next(f) + elements = elements.split() + if '.xyz' in geom: + sym = [] + elements = [] + with open(geom,'r') as f: + next(f) + next(f) + for line in f: + arr = line.split() + sym.append(arr[0]) + for i in set(sym): + elements.append(i) + with open ("cmmd.in",'w') as f: + if '.gen' in geom: + print("""Geometry = GenFormat {{ + <<< {} +}}""".format(geom),file=f) + if '.xyz' in geom: + print("""Geometry = xyzFormat {{ + <<< {} + }}""".format(geom),file=f) + if job == 'opt': + print("""Driver = ConjugateGradient {{ + MovedAtoms = {} + MaxForceComponent = 1e-4 + MaxSteps = 1000 + OutputPrefix = "cmmd" + """.format(activeatoms),file=f) + print('}',file=f) + if job == 'optcell': + print("""Driver = ConjugateGradient {{ + MovedAtoms = {} + MaxForceComponent = 1e-4 + MaxSteps = 1000 + LatticeOpt = Yes + OutputPrefix = "cmmd" + """.format(activeatoms),file=f) + print('}',file=f) + print("Hamiltonian = DFTB {",file=f) + if method == 'DFTB2': + print("scc = Yes",file=f) + print("MaxSCCIterations = 1000",file=f) + if method == 'DFTB3diag': + print("""scc = Yes + ThirdOrder = Yes + MaxSCCIterations = 1000 +""",file=f) + if method == 'DFTB3': + print("""scc = Yes + ThirdOrderFull = Yes + """,file=f) + ## Koreksi ikatan hidrogen + hdamp = { + 'DFTB3': '4.0', + 'DFTB3diag': '4.95', + 'DFTB2': '4.5' + } + if hcorr == 'hdamp': + print("""HCorrection = Damping {{ + Exponent = {} +}}""".format(hdamp[method]),file=f) + if hcorr == 'H5': + print("""HCorrection = H5{ }""",file=f) + if dispersion == 'D3': + print("""Dispersion = DftD3 { + Damping = ZeroDamping { + sr6 = 0.7461 + alpha6 = 14.0 + } + s6 = 1.0 + s8 = 3.209 +}""",file=f) + if dispersion == 'D3BJ': + print("""Dispersion = DftD3 { + Damping = BeckeJohnson { + a1 = 0.5719 + a2 = 3.6017 + } + s6 = 1.0 + s8 = 0.5883 + }""",file=f) + if dispersion == 'D3H5': + print("""Dispersion = DftD3{ + Damping = ZeroDamping{ + sr6 = 1.25 + alpha6 = 29.61 + } + s6 = 1.0 + s8 = 0.49 + HHRepulsion = Yes +}""",file=f) + print("""SlaterKosterFiles = Type2FileNames {{ + Prefix = {}/ + Separator = "-" + Suffix = ".skf" """.format(parapath),file=f) + print('}',file=f) + # Mapping bilangan kuantum azimuth ke penamaan orbital + azi2orb = {'1':'s','2':'p','3':'d','4':'f'} + + print("MaxAngularMomentum {",file=f) + for element in elements: + print("""{} = "{}" """.format(element,azi2orb[azimuth(element)]),file=f) + print("}",file=f) + + if method == 'DFTB3': + print("HubbardDerivs {",file=f) + for element in elements: + print("""{} = {}""".format(element,hubbard(element)),file=f) + print("}",file=f) + # Informasi K-points + kpts = kpts.split('x') + shift = 0 + if int(kpts[0])%2 == 0: + shift+=0.5 + else: + shift +=0 + # if 'F' or 'S' in coord_type: + if '.gen' in geom: + print("""KPointsAndWeights = SuperCellFolding {{ + {} 0 0 + 0 {} 0 + 0 0 {} + {} {} {} + }}""".format(kpts[0],kpts[1],kpts[2],shift,shift,shift),file=f) + + print("}", file=f) + if job == 'dos': + print("Analysis {",file=f) + print(" ProjectStates {",file=f) + for element in elements: + print("""Region {{ + Atoms = {} + ShellResolved = Yes + Label = "dos_{}" + }}""".format(element,element),file=f) + print(" }",file=f) + print("}",file=f) + + print("""ParserOptions { + ParserVersion = 7 +}""",file=f) diff --git a/lib/cmmde_dock.py b/lib/cmmde_dock.py new file mode 100644 index 0000000..214be4e --- /dev/null +++ b/lib/cmmde_dock.py @@ -0,0 +1,320 @@ +import os +def readpdb(geom): + others = [] + ligands = [] + water = [] + with open(geom, 'r') as f: + for line in f: + if line.startswith('HETATM'): + others.append(line.strip()) + for i in others: + if 'HOH' in i: + water.append(i) + else: + ligands.append(i) + ligandname = [] + for i in ligands: + ligandname.append(i.split()[3]) + ligandname = set(ligandname) + + print("File pdb ini mengandung {} ligan, yaitu:".format(len(ligandname))) + for i in ligandname: + print(i) + +def splitpdb(geom,ligname): + ligand = [] + with open(geom, 'r') as f: + for line in f: + if line.startswith('ATOM' or 'TER'): + protein.append(line.strip()) + if 'HETATM' in line: + if "{}".format(ligname) in line: + ligand.append(line.strip()) + + with open('lig_{}.pdb'.format(ligname),'w') as f: + for i in ligand: + print(i,file=f) +## Jangan lakukan addH dan addcharge untuk molekul protein, ini khusus untuk molekul-molekul organik kecil. Untuk protein, gunakan Chimera! +def addH(geom): + arr = geom.split(".") + filename = arr[0] + os.system("obabel {} -p 7.4 -O {}_withH.pdb".format(geom,filename)) + +def addcharge(geom,chargetype): + arr = geom.split(".") + filename = arr[0] + os.system("obabel {} --partialcharge {} -O {}.mol2".format(geom,chargetype,filename)) + +def sphgen(geom): + os.system("$DMS_COMMAND {} -n -w 1.4 -v -o protein.ms".format(geom)) + with open('INSPH','w') as f: + print("""protein.ms +R +X +0.0 +4 +1.4 +protein.sph""",file=f) + if os.path.exists('OUTSPH'): + os.remove('OUTSPH') + if os.path.exists('protein.sph'): + os.remove('protein.sph') + + # os.system("$DOCK_DIR/sphgen") + # os.system("$DOCK_DIR/sphere_selector protein.sph {} 10".format(ligname)) + +def showsphere(): + with open('selected_spheres.in','w') as f: + print("""selected_spheres.sph +1 +N +selected_spheres.pdb +""",file=f) + os.system('$DOCK_DIR/showsphere < selected_spheres.in') + +def gridgen(geom): + os.system('cp $DOCK_PARM/vdw_AMBER_parm99.defn .') + with open('box.in','w') as f: + print("""Y +5 +selected_spheres.sph +1 +protein_box.pdb +""",file=f) + os.system('$DOCK_DIR/showbox < box.in') + with open('grid.in','w') as f: + print("""compute_grids yes +grid_spacing 0.3 +output_molecule no +contact_score no +energy_score yes +energy_cutoff_distance 9999 +atom_model a +attractive_exponent 6 +repulsive_exponent 12 +distance_dielectric yes +dielectric_factor 4 +bump_filter yes +bump_overlap 0.75 +receptor_file {} +box_file protein_box.pdb +vdw_definition_file vdw_AMBER_parm99.defn +score_grid_prefix grid +""".format(geom),file=f) + # os.system('$DOCK_DIR/grid -i grid.in') + +def rigiddock(ligname,rmsd): + arr = ligname.split(".") + filename = arr[-2] + if os.path.exists('RigidDock_{}'.format(filename)): + os.system('rm -rf RigidDock_{}'.format(filename)) + os.mkdir('RigidDock_{}'.format(filename)) + os.chdir('RigidDock_{}'.format(filename)) + os.system('cp $DOCK_PARM/flex.defn .') + os.system('cp $DOCK_PARM/flex_drive.tbl .') + with open('rigid.in','w') as f: + print("""conformer_search_type rigid +use_internal_energy yes +internal_energy_rep_exp 12 +internal_energy_cutoff 100.0 +ligand_atom_file ../{} +limit_max_ligands no +skip_molecule no +read_mol_solvation no +calculate_rmsd {} +use_database_filter no +orient_ligand yes +automated_matching yes +receptor_site_file ../selected_spheres.sph +max_orientations 1000 +critical_points no +chemical_matching no +use_ligand_spheres no +bump_filter no +score_molecules yes +contact_score_primary no +contact_score_secondary no +grid_score_primary yes +grid_score_secondary no +grid_score_rep_rad_scale 1 +grid_score_vdw_scale 1 +grid_score_es_scale 1 +grid_score_grid_prefix ../grid +multigrid_score_secondary no +dock3.5_score_secondary no +continuous_score_secondary no +footprint_similarity_score_secondary no +pharmacophore_score_secondary no +descriptor_score_secondary no +gbsa_zou_score_secondary no +gbsa_hawkins_score_secondary no +SASA_score_secondary no +amber_score_secondary no +minimize_ligand yes +simplex_max_iterations 1000 +simplex_tors_premin_iterations 0 +simplex_max_cycles 1 +simplex_score_converge 0.1 +simplex_cycle_converge 1.0 +simplex_trans_step 1.0 +simplex_rot_step 0.1 +simplex_tors_step 10.0 +simplex_random_seed 0 +simplex_restraint_min no +atom_model all +vdw_defn_file ../vdw_AMBER_parm99.defn +flex_defn_file flex.defn +flex_drive_file flex_drive.tbl +ligand_outfile_prefix rigid +write_orientations no +num_scored_conformers 1 +rank_ligands no +""".format(ligname,rmsd),file=f) + # os.system('$DOCK_DIR/dock6 -i rigid.in -o rigid.out') + +def flexdock(ligname,rmsd): + arr = ligname.split(".") + filename = arr[-2] + if os.path.exists('FlexDock_{}'.format(filename)): + os.system('rm -rf FlexDock_{}'.format(filename)) + os.mkdir('FlexDock_{}'.format(filename)) + os.chdir('FlexDock_{}'.format(filename)) + os.system('cp $DOCK_PARM/flex.defn .') + os.system('cp $DOCK_PARM/flex_drive.tbl .') + with open('flex.in','w') as f: + print("""conformer_search_type flex +write_fragment_libraries no +user_specified_anchor no +limit_max_anchors no +min_anchor_size 40 +pruning_use_clustering yes +pruning_max_orients 100 +pruning_clustering_cutoff 100 +pruning_conformer_score_cutoff 25.0 +pruning_conformer_score_scaling_factor 1.0 +use_clash_overlap no +write_growth_tree no +use_internal_energy yes +internal_energy_rep_exp 12 +internal_energy_cutoff 100.0 +ligand_atom_file ../{} +limit_max_ligands no +skip_molecule no +read_mol_solvation no +calculate_rmsd {} +use_database_filter no +orient_ligand yes +automated_matching yes +receptor_site_file ../selected_spheres.sph +max_orientations 500 +critical_points no +chemical_matching no +use_ligand_spheres no +bump_filter no +score_molecules yes +contact_score_primary no +contact_score_secondary no +grid_score_primary yes +grid_score_secondary no +grid_score_rep_rad_scale 1 +grid_score_vdw_scale 1 +grid_score_es_scale 1 +grid_score_grid_prefix ../grid +multigrid_score_secondary no +dock3.5_score_secondary no +continuous_score_secondary no +footprint_similarity_score_secondary no +pharmacophore_score_secondary no +descriptor_score_secondary no +gbsa_zou_score_secondary no +gbsa_hawkins_score_secondary no +SASA_score_secondary no +amber_score_secondary no +minimize_ligand yes +minimize_anchor yes +minimize_flexible_growth yes +use_advanced_simplex_parameters no +simplex_max_cycles 1 +simplex_score_converge 0.1 +simplex_cycle_converge 1.0 +simplex_trans_step 1.0 +simplex_rot_step 0.1 +simplex_tors_step 10.0 +simplex_anchor_max_iterations 1000 +simplex_grow_max_iterations 1000 +simplex_grow_tors_premin_iterations 0 +simplex_random_seed 0 +simplex_restraint_min no +atom_model all +vdw_defn_file ../vdw_AMBER_parm99.defn +flex_defn_file flex.defn +flex_drive_file flex_drive.tbl +ligand_outfile_prefix flex +write_orientations no +num_scored_conformers 1 +rank_ligands no + +""".format(ligname,rmsd),file=f) + # os.system('$DOCK_DIR/dock6 -i flex.in -o flex.out') + +def translig(ligand): + arr = ligand.split(".") + filename = arr[-2] + os.system("obabel {} -O {}_center.xyz -c".format(ligand,filename)) + center_x = 0 + center_y = 0 + center_z = 0 + with open('protein_box.pdb','r') as f: + for line in f: + if 'CENTER' in line: + arr = line.split() + center_x+=float(arr[5]) + center_y+=float(arr[6]) + center_z+=float(arr[7]) + os.system("$DOCK_DIR/transform.py {}_center.xyz -tx {} -ty {} -tz {} > {}_trans.xyz".format(filename,center_x,center_y,center_z,filename)) + os.system('obabel {}_trans.xyz -O {}.pdb'.format(filename,filename)) + os.system('rm {}_center.xyz'.format(filename)) + os.system('rm {}_trans.xyz'.format(filename)) + +def sdf2xyz(ligand): + with open('run_babel.sh','w') as fout: + with open('run_babel.sh','w') as fout: + print("""#!/bin/bash +#SBATCH --nodes=1 +#SBATCH --ntasks=1 +#SBATCH --cpus-per-task=1 +#SBATCH --time=168:0:0 +cd $PWD +obabel {} -O lig.xyz -m""".format(ligand),file=fout) + os.system('sbatch run_babel.sh') + +def multiopt(nligands): + for i in range(1,nligands+1): + os.system('mkdir lig{}'.format(i)) + os.system('cp lig{}.xyz lig{}'.format(i,i)) + os.chdir('lig{}'.format(i)) + os.system('cmmde.py -s dcdftb -j opt -i lig{}.xyz -m DFTB3 -disp D3BJ -np 2 -solvent water'.format(i)) + os.chdir('../') + +def checkopt(nligands): + for i in range(1,nligands+1): + os.chdir('lig{}'.format(i)) + with open('cmmd.out','r') as f: + for line in f: + if "Stationary point found" in line: + print("Optimasi geometri lig{} sukses!!!".format(i)) + + os.chdir('../') +def multiflexdock(nligands,chargetype): + for i in range(1,nligands+1): + os.chdir('lig{}'.format(i)) + os.system('cmmdepost.py -s dcdftb -j opt -i lig{}.xyz'.format(i)) + os.system('cp ../protein_box.pdb .') + os.system('cmmde.py -s dock -j translig -ligand cmmd.xyz') + os.system('rm protein_box.pdb') + os.system('cmmde.py -s dock -j addcharge -i cmmd.pdb -chargetype {}'.format(chargetype)) + os.system('cp cmmd.mol2 ../lig{}.mol2'.format(i)) + os.chdir('../') + os.system('cmmde.py -s dock -j flexdock -ligand lig{}.mol2'.format(i)) + + \ No newline at end of file diff --git a/lib/cmmde_fit.py b/lib/cmmde_fit.py new file mode 100755 index 0000000..e401c0e --- /dev/null +++ b/lib/cmmde_fit.py @@ -0,0 +1,88 @@ +import sys +import argparse +import matplotlib +matplotlib.use('PS') +#matplotlib.rc('text', usetex=True) +import numpy as np +import statsmodels.api as sm +#matplotlib.use('Qt5agg') +import matplotlib.pyplot as plt + +parser = argparse.ArgumentParser(description='Compute Diffusion Coeffients from MSD data (nxy format)') +parser.add_argument('data', metavar='data', type=str) +parser.add_argument('-n', '--noheader', action="store_true") +parser.add_argument('-s', '--start', type=int, default=0, help='StartStep') +parser.add_argument('-e', '--end', type=int, default=-1, help='EndStep') +opt = parser.parse_args(sys.argv[1:]) + + +data_file = opt.data + +x = [] +ys = [] +ncol = -1 +lineno = 0 +headers = [] +with open(data_file, 'r') as f: + for line in f: + lineno +=1 + if (line.startswith('#')): + if opt.noheader: + continue + if (lineno == 1): + headers = line.split()[1:] + continue + arr = line.split() + x.append(float(arr[0])) + ys.append(list(map(float, arr[1:]))) + + if (ncol == -1): + ncol = len(arr) -1 + else: + if (ncol != (len(arr) -1)): + raise ValueError('The number of columns of data file is not consistent!') + + +print('There are {} columns of data.'.format(ncol)) +print() + +print(headers) +if (len(headers) != ncol): + headers = [] + for col in range(ncol): + headers.append('Column {}'.format(col+1)) + +for col in range(ncol): + print ('Column {}:'.format(col+1)) + + all_data_x = np.array(x, dtype=np.double).reshape(-1, 1) + data_x = all_data_x[opt.start:opt.end] + + all_data_y = [d[col] for d in ys] + data_y = np.array(all_data_y[opt.start:opt.end], dtype=np.double).reshape(-1, 1) + X = sm.add_constant(data_x) + ols = sm.OLS(data_y, X) + ols_result = ols.fit() + + summ = ols_result.summary() + print(summ) + print('*'*80) + diff_coeff = ols_result.params[1]/6.0 + print(' Diffusion coefficient (1/6): {:16.10F} A^2/ps, {:17.12E} m^2/s'.format(diff_coeff, diff_coeff*1.0e-8)) + diff_coeff = ols_result.params[1]/2.0 + print(' Diffusion coefficient (1/2): {:16.10F} A^2/ps, {:17.12E} m^2/s'.format(diff_coeff, diff_coeff*1.0e-8)) + diff_coeff = ols_result.params[1]/4.0 + print(' Diffusion coefficient (1/4): {:16.10F} A^2/ps, {:17.12E} m^2/s'.format(diff_coeff, diff_coeff*1.0e-8)) + print('*'*80) + print() + + predicted_y = ols_result.predict(X) + + plt.plot(x, all_data_y, label=headers[col]) + plt.plot(data_x, predicted_y, 'k--') + +plt.legend(loc=2) +plt.xlabel('Time (ps)') +plt.ylabel('MSD (Angstrom$^2$)') +plt.savefig('msd.pdf', dpi=1200, format='pdf') +# plt.show() diff --git a/lib/cmmde_formats.py b/lib/cmmde_formats.py new file mode 100644 index 0000000..d93e2b2 --- /dev/null +++ b/lib/cmmde_formats.py @@ -0,0 +1,966 @@ +"""File formats. + +This module implements the read(), iread() and write() functions in ase.io. +For each file format there is an IOFormat object. + +There is a dict, ioformats, which stores the objects. + +Example +======= + +The xyz format is implemented in the ase/io/xyz.py file which has a +read_xyz() generator and a write_xyz() function. This and other +information can be obtained from ioformats['xyz']. +""" + +import io +import re +import functools +import inspect +import os +import sys +import numbers +import warnings +from pathlib import Path, PurePath +from typing import ( + IO, List, Any, Iterable, Tuple, Union, Sequence, Dict, Optional) + +from cmmde_atoms import Atoms +from importlib import import_module +from cmmde_parallel import parallel_function, parallel_generator + + +PEEK_BYTES = 50000 + + +class UnknownFileTypeError(Exception): + pass + + +class IOFormat: + def __init__(self, name: str, desc: str, code: str, module_name: str, + encoding: str = None) -> None: + self.name = name + self.description = desc + assert len(code) == 2 + assert code[0] in list('+1') + assert code[1] in list('BFS') + self.code = code + self.module_name = module_name + self.encoding = encoding + + # (To be set by define_io_format()) + self.extensions: List[str] = [] + self.globs: List[str] = [] + self.magic: List[str] = [] + self.magic_regex: Optional[bytes] = None + + def open(self, fname, mode: str = 'r') -> IO: + # We might want append mode, too + # We can allow more flags as needed (buffering etc.) + if mode not in list('rwa'): + raise ValueError("Only modes allowed are 'r', 'w', and 'a'") + if mode == 'r' and not self.can_read: + raise NotImplementedError('No reader implemented for {} format' + .format(self.name)) + if mode == 'w' and not self.can_write: + raise NotImplementedError('No writer implemented for {} format' + .format(self.name)) + if mode == 'a' and not self.can_append: + raise NotImplementedError('Appending not supported by {} format' + .format(self.name)) + + if self.isbinary: + mode += 'b' + + path = Path(fname) + return path.open(mode, encoding=self.encoding) + + def _buf_as_filelike(self, data: Union[str, bytes]) -> IO: + encoding = self.encoding + if encoding is None: + encoding = 'utf-8' # Best hacky guess. + + if self.isbinary: + if isinstance(data, str): + data = data.encode(encoding) + else: + if isinstance(data, bytes): + data = data.decode(encoding) + + return self._ioclass(data) + + @property + def _ioclass(self): + if self.isbinary: + return io.BytesIO + else: + return io.StringIO + + def parse_images(self, data: Union[str, bytes], + **kwargs) -> Sequence[Atoms]: + with self._buf_as_filelike(data) as fd: + outputs = self.read(fd, **kwargs) + if self.single: + assert isinstance(outputs, Atoms) + return [outputs] + else: + return list(self.read(fd, **kwargs)) + + def parse_atoms(self, data: Union[str, bytes], **kwargs) -> Atoms: + images = self.parse_images(data, **kwargs) + return images[-1] + + @property + def can_read(self) -> bool: + return self._readfunc() is not None + + @property + def can_write(self) -> bool: + return self._writefunc() is not None + + @property + def can_append(self) -> bool: + writefunc = self._writefunc() + return self.can_write and 'append' in writefunc.__code__.co_varnames + + def __repr__(self) -> str: + tokens = ['{}={}'.format(name, repr(value)) + for name, value in vars(self).items()] + return 'IOFormat({})'.format(', '.join(tokens)) + + def __getitem__(self, i): + # For compatibility. + # + # Historically, the ioformats were listed as tuples + # with (description, code). We look like such a tuple. + return (self.description, self.code)[i] + + @property + def single(self) -> bool: + """Whether this format is for a single Atoms object.""" + return self.code[0] == '1' + + @property + def _formatname(self) -> str: + return self.name.replace('-', '_') + + def _readfunc(self): + return getattr(self.module, 'read_' + self._formatname, None) + + def _writefunc(self): + return getattr(self.module, 'write_' + self._formatname, None) + + @property + def read(self): + if not self.can_read: + self._warn_none('read') + return None + + return self._read_wrapper + + def _read_wrapper(self, *args, **kwargs): + function = self._readfunc() + if function is None: + self._warn_none('read') + return None + if not inspect.isgeneratorfunction(function): + function = functools.partial(wrap_read_function, function) + return function(*args, **kwargs) + + def _warn_none(self, action): + msg = ('Accessing the IOFormat.{action} property on a format ' + 'without {action} support will change behaviour in the ' + 'future and return a callable instead of None. ' + 'Use IOFormat.can_{action} to check whether {action} ' + 'is supported.') + warnings.warn(msg.format(action=action), FutureWarning) + + @property + def write(self): + if not self.can_write: + self._warn_none('write') + return None + + return self._write_wrapper + + def _write_wrapper(self, *args, **kwargs): + function = self._writefunc() + if function is None: + raise ValueError(f'Cannot write to {self.name}-format') + return function(*args, **kwargs) + + @property + def modes(self) -> str: + modes = '' + if self.can_read: + modes += 'r' + if self.can_write: + modes += 'w' + return modes + + def full_description(self) -> str: + lines = [f'Name: {self.name}', + f'Description: {self.description}', + f'Modes: {self.modes}', + f'Encoding: {self.encoding}', + f'Module: {self.module_name}', + f'Code: {self.code}', + f'Extensions: {self.extensions}', + f'Globs: {self.globs}', + f'Magic: {self.magic}'] + return '\n'.join(lines) + + @property + def acceptsfd(self) -> bool: + return self.code[1] != 'S' + + @property + def isbinary(self) -> bool: + return self.code[1] == 'B' + + @property + def module(self): + if not self.module_name.startswith('ase.io.'): + raise ValueError('Will only import modules from ase.io, ' + 'not {}'.format(self.module_name)) + try: + return import_module(self.module_name) + except ImportError as err: + raise UnknownFileTypeError( + f'File format not recognized: {self.name}. Error: {err}') + + def match_name(self, basename: str) -> bool: + from fnmatch import fnmatch + return any(fnmatch(basename, pattern) + for pattern in self.globs) + + def match_magic(self, data: bytes) -> bool: + if self.magic_regex: + assert not self.magic, 'Define only one of magic and magic_regex' + match = re.match(self.magic_regex, data, re.M | re.S) + return match is not None + + from fnmatch import fnmatchcase + return any(fnmatchcase(data, magic + b'*') # type: ignore + for magic in self.magic) + + +ioformats: Dict[str, IOFormat] = {} # These will be filled at run-time. +extension2format = {} + + +all_formats = ioformats # Aliased for compatibility only. Please do not use. +format2modulename = {} # Left for compatibility only. + + +def define_io_format(name, desc, code, *, module=None, ext=None, + glob=None, magic=None, encoding=None, + magic_regex=None): + if module is None: + module = name.replace('-', '_') + format2modulename[name] = module + + def normalize_patterns(strings): + if strings is None: + strings = [] + elif isinstance(strings, (str, bytes)): + strings = [strings] + else: + strings = list(strings) + return strings + + fmt = IOFormat(name, desc, code, module_name='ase.io.' + module, + encoding=encoding) + fmt.extensions = normalize_patterns(ext) + fmt.globs = normalize_patterns(glob) + fmt.magic = normalize_patterns(magic) + + if magic_regex is not None: + fmt.magic_regex = magic_regex + + for ext in fmt.extensions: + if ext in extension2format: + raise ValueError('extension "{}" already registered'.format(ext)) + extension2format[ext] = fmt + + ioformats[name] = fmt + return fmt + + +def get_ioformat(name: str) -> IOFormat: + """Return ioformat object or raise appropriate error.""" + if name not in ioformats: + raise UnknownFileTypeError(name) + fmt = ioformats[name] + # Make sure module is importable, since this could also raise an error. + fmt.module + return ioformats[name] + + +# We define all the IO formats below. Each IO format has a code, +# such as '1F', which defines some of the format's properties: +# +# 1=single atoms object +# +=multiple atoms objects +# F=accepts a file-descriptor +# S=needs a file-name str +# B=like F, but opens in binary mode + +F = define_io_format +F('abinit-in', 'ABINIT input file', '1F', + module='abinit', magic=b'*znucl *') +F('abinit-out', 'ABINIT output file', '1F', + module='abinit', magic=b'*.Version * of ABINIT') +F('aims', 'FHI-aims geometry file', '1S', ext='in') +F('aims-output', 'FHI-aims output', '+S', + module='aims', magic=b'*Invoking FHI-aims ...') +F('bundletrajectory', 'ASE bundle trajectory', '+S') +F('castep-castep', 'CASTEP output file', '+F', + module='castep', ext='castep') +F('castep-cell', 'CASTEP geom file', '1F', + module='castep', ext='cell') +F('castep-geom', 'CASTEP trajectory file', '+F', + module='castep', ext='geom') +F('castep-md', 'CASTEP molecular dynamics file', '+F', + module='castep', ext='md') +F('castep-phonon', 'CASTEP phonon file', '1F', + module='castep', ext='phonon') +F('cfg', 'AtomEye configuration', '1F') +F('cif', 'CIF-file', '+B', ext='cif') +F('cmdft', 'CMDFT-file', '1F', glob='*I_info') +F('cml', 'Chemical json file', '1F', ext='cml') +F('cp2k-dcd', 'CP2K DCD file', '+B', + module='cp2k', ext='dcd') +F('cp2k-restart', 'CP2K restart file', '1F', + module='cp2k', ext='restart') +F('crystal', 'Crystal fort.34 format', '1F', + ext=['f34', '34'], glob=['f34', '34']) +F('cube', 'CUBE file', '1F', ext='cube') +F('dacapo-text', 'Dacapo text output', '1F', + module='dacapo', magic=b'*&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&\n') +F('db', 'ASE SQLite database file', '+S') +F('dftb', 'DftbPlus input file', '1S', magic=b'Geometry') +F('dlp4', 'DL_POLY_4 CONFIG file', '1F', + module='dlp4', ext='config', glob=['*CONFIG*']) +F('dlp-history', 'DL_POLY HISTORY file', '+F', + module='dlp4', glob='HISTORY') +F('dmol-arc', 'DMol3 arc file', '+S', + module='dmol') +F('dmol-car', 'DMol3 structure file', '1S', + module='dmol', ext='car') +F('dmol-incoor', 'DMol3 structure file', '1S', + module='dmol') +F('elk', 'ELK atoms definition from GEOMETRY.OUT', '1F', + glob=['GEOMETRY.OUT']) +F('elk-in', 'ELK input file', '1F', module='elk') +F('eon', 'EON CON file', '+F', + ext='con') +F('eps', 'Encapsulated Postscript', '1S') +F('espresso-in', 'Quantum espresso in file', '1F', + module='espresso', ext='pwi', magic=[b'*\n&system', b'*\n&SYSTEM']) +F('espresso-out', 'Quantum espresso out file', '+F', + module='espresso', ext=['out', 'pwo'], magic=b'*Program PWSCF') +F('exciting', 'exciting input', '1F', glob='input.xml') +F('extxyz', 'Extended XYZ file', '+F', ext='xyz') +F('findsym', 'FINDSYM-format', '+F') +F('gamess-us-out', 'GAMESS-US output file', '1F', + module='gamess_us', magic=b'*GAMESS') +F('gamess-us-in', 'GAMESS-US input file', '1F', + module='gamess_us') +F('gamess-us-punch', 'GAMESS-US punchcard file', '1F', + module='gamess_us', magic=b' $DATA', ext='dat') +F('gaussian-in', 'Gaussian com (input) file', '1F', + module='gaussian', ext=['com', 'gjf']) +F('gaussian-out', 'Gaussian output file', '+F', + module='gaussian', ext='log', magic=b'*Entering Gaussian System') +F('acemolecule-out', 'ACE output file', '1S', + module='acemolecule') +F('acemolecule-input', 'ACE input file', '1S', + module='acemolecule') +F('gen', 'DFTBPlus GEN format', '1F') +F('gif', 'Graphics interchange format', '+S', + module='animation') +F('gpaw-out', 'GPAW text output', '+F', + magic=b'* ___ ___ ___ _ _ _') +F('gpumd', 'GPUMD input file', '1F', glob='xyz.in') +F('gpw', 'GPAW restart-file', '1S', + magic=[b'- of UlmGPAW', b'AFFormatGPAW']) +F('gromacs', 'Gromacs coordinates', '1F', + ext='gro') +F('gromos', 'Gromos96 geometry file', '1F', ext='g96') +F('html', 'X3DOM HTML', '1F', module='x3d') +F('json', 'ASE JSON database file', '+F', ext='json', module='db') +F('jsv', 'JSV file format', '1F') +F('lammps-dump-text', 'LAMMPS text dump file', '+F', + module='lammpsrun', magic_regex=b'.*?^ITEM: TIMESTEP$') +F('lammps-dump-binary', 'LAMMPS binary dump file', '+B', + module='lammpsrun') +F('lammps-data', 'LAMMPS data file', '1F', module='lammpsdata', + encoding='ascii') +F('magres', 'MAGRES ab initio NMR data file', '1F') +F('mol', 'MDL Molfile', '1F') +F('mp4', 'MP4 animation', '+S', + module='animation') +F('mustem', 'muSTEM xtl file', '1F', + ext='xtl') +F('mysql', 'ASE MySQL database file', '+S', + module='db') +F('netcdftrajectory', 'AMBER NetCDF trajectory file', '+S', + magic=b'CDF') +F('nomad-json', 'JSON from Nomad archive', '+F', + ext='nomad-json') +F('nwchem-in', 'NWChem input file', '1F', + module='nwchem', ext='nwi') +F('nwchem-out', 'NWChem output file', '+F', + module='nwchem', ext='nwo', + magic=b'*Northwest Computational Chemistry Package') +F('octopus-in', 'Octopus input file', '1F', + module='octopus', glob='inp') +F('proteindatabank', 'Protein Data Bank', '+F', + ext='pdb') +F('png', 'Portable Network Graphics', '1B') +F('postgresql', 'ASE PostgreSQL database file', '+S', module='db') +F('pov', 'Persistance of Vision', '1S') +# prismatic: Should have ext='xyz' if/when multiple formats can have the same +# extension +F('prismatic', 'prismatic and computem XYZ-file', '1F') +F('py', 'Python file', '+F') +F('sys', 'qball sys file', '1F') +F('qbox', 'QBOX output file', '+F', + magic=b'*:simulation xmlns:') +F('res', 'SHELX format', '1S', ext='shelx') +F('rmc6f', 'RMCProfile', '1S', ext='rmc6f') +F('sdf', 'SDF format', '1F') +F('siesta-xv', 'Siesta .XV file', '1F', + glob='*.XV', module='siesta') +F('struct', 'WIEN2k structure file', '1S', module='wien2k') +F('struct_out', 'SIESTA STRUCT file', '1F', module='siesta') +F('traj', 'ASE trajectory', '+B', module='trajectory', ext='traj', + magic=[b'- of UlmASE-Trajectory', b'AFFormatASE-Trajectory']) +F('turbomole', 'TURBOMOLE coord file', '1F', glob='coord', + magic=b'$coord') +F('turbomole-gradient', 'TURBOMOLE gradient file', '+F', + module='turbomole', glob='gradient', magic=b'$grad') +F('v-sim', 'V_Sim ascii file', '1F', ext='ascii') +F('vasp', 'VASP POSCAR/CONTCAR', '1F', + ext='poscar', glob=['*POSCAR*', '*CONTCAR*']) +F('vasp-out', 'VASP OUTCAR file', '+F', + module='vasp', glob='*OUTCAR*') +F('vasp-xdatcar', 'VASP XDATCAR file', '+F', + module='vasp', glob='*XDATCAR*') +F('vasp-xml', 'VASP vasprun.xml file', '+F', + module='vasp', glob='*vasp*.xml') +F('vti', 'VTK XML Image Data', '1F', module='vtkxml') +F('vtu', 'VTK XML Unstructured Grid', '1F', module='vtkxml', ext='vtu') +F('wout', 'Wannier90 output', '1F', module='wannier90') +F('x3d', 'X3D', '1S') +F('xsd', 'Materials Studio file', '1F') +F('xsf', 'XCrySDen Structure File', '+F', + magic=[b'*\nANIMSTEPS', b'*\nCRYSTAL', b'*\nSLAB', b'*\nPOLYMER', + b'*\nMOLECULE', b'*\nATOMS']) +F('xtd', 'Materials Studio file', '+F') +# xyz: No `ext='xyz'` in the definition below. +# The .xyz files are handled by the extxyz module by default. +F('xyz', 'XYZ-file', '+F') + + +def get_compression(filename: str) -> Tuple[str, Optional[str]]: + """ + Parse any expected file compression from the extension of a filename. + Return the filename without the extension, and the extension. Recognises + ``.gz``, ``.bz2``, ``.xz``. + + >>> get_compression('H2O.pdb.gz') + ('H2O.pdb', 'gz') + >>> get_compression('crystal.cif') + ('crystal.cif', None) + + Parameters + ========== + filename: str + Full filename including extension. + + Returns + ======= + (root, extension): (str, str or None) + Filename split into root without extension, and the extension + indicating compression format. Will not split if compression + is not recognised. + """ + # Update if anything is added + valid_compression = ['gz', 'bz2', 'xz'] + + # Use stdlib as it handles most edge cases + root, compression = os.path.splitext(filename) + + # extension keeps the '.' so remember to remove it + if compression.strip('.') in valid_compression: + return root, compression.strip('.') + else: + return filename, None + + +def open_with_compression(filename: str, mode: str = 'r') -> IO: + """ + Wrapper around builtin `open` that will guess compression of a file + from the filename and open it for reading or writing as if it were + a standard file. + + Implemented for ``gz``(gzip), ``bz2``(bzip2) and ``xz``(lzma). + + Supported modes are: + * 'r', 'rt', 'w', 'wt' for text mode read and write. + * 'rb, 'wb' for binary read and write. + + Parameters + ========== + filename: str + Path to the file to open, including any extensions that indicate + the compression used. + mode: str + Mode to open the file, same as for builtin ``open``, e.g 'r', 'w'. + + Returns + ======= + fd: file + File-like object open with the specified mode. + """ + + # Compressed formats sometimes default to binary, so force text mode. + if mode == 'r': + mode = 'rt' + elif mode == 'w': + mode = 'wt' + elif mode == 'a': + mode = 'at' + + root, compression = get_compression(filename) + + if compression == 'gz': + import gzip + return gzip.open(filename, mode=mode) # type: ignore + elif compression == 'bz2': + import bz2 + return bz2.open(filename, mode=mode) + elif compression == 'xz': + import lzma + return lzma.open(filename, mode) + else: + # Either None or unknown string + return open(filename, mode) + + +def wrap_read_function(read, filename, index=None, **kwargs): + """Convert read-function to generator.""" + if index is None: + yield read(filename, **kwargs) + else: + for atoms in read(filename, index, **kwargs): + yield atoms + + +NameOrFile = Union[str, PurePath, IO] + + +def write( + filename: NameOrFile, + images: Union[Atoms, Sequence[Atoms]], + format: str = None, + parallel: bool = True, + append: bool = False, + **kwargs: dict +) -> None: + """Write Atoms object(s) to file. + + filename: str or file + Name of the file to write to or a file descriptor. The name '-' + means standard output. + images: Atoms object or list of Atoms objects + A single Atoms object or a list of Atoms objects. + format: str + Used to specify the file-format. If not given, the + file-format will be taken from suffix of the filename. + parallel: bool + Default is to write on master only. Use parallel=False to write + from all slaves. + append: bool + Default is to open files in 'w' or 'wb' mode, overwriting + existing files. In some cases opening the file in 'a' or 'ab' + mode (appending) is useful, + e.g. writing trajectories or saving multiple Atoms objects in one file. + WARNING: If the file format does not support multiple entries without + additional keywords/headers, files created using 'append=True' + might not be readable by any program! They will nevertheless be + written without error message. + + The use of additional keywords is format specific. write() may + return an object after writing certain formats, but this behaviour + may change in the future. + + """ + + if isinstance(filename, PurePath): + filename = str(filename) + + if isinstance(filename, str): + fd = None + if filename == '-': + fd = sys.stdout + filename = None # type: ignore + elif format is None: + format = filetype(filename, read=False) + assert isinstance(format, str) + else: + fd = filename # type: ignore + if format is None: + try: + format = filetype(filename, read=False) + assert isinstance(format, str) + except UnknownFileTypeError: + format = None + filename = None # type: ignore + + format = format or 'json' # default is json + + io = get_ioformat(format) + + return _write(filename, fd, format, io, images, + parallel=parallel, append=append, **kwargs) + + +@parallel_function +def _write(filename, fd, format, io, images, parallel=None, append=False, + **kwargs): + if isinstance(images, Atoms): + images = [images] + + if io.single: + if len(images) > 1: + raise ValueError('{}-format can only store 1 Atoms object.' + .format(format)) + images = images[0] + + if not io.can_write: + raise ValueError("Can't write to {}-format".format(format)) + + # Special case for json-format: + if format == 'json' and (len(images) > 1 or append): + if filename is not None: + return io.write(filename, images, append=append, **kwargs) + raise ValueError("Can't write more than one image to file-descriptor " + 'using json-format.') + + if io.acceptsfd: + open_new = (fd is None) + try: + if open_new: + mode = 'wb' if io.isbinary else 'w' + if append: + mode = mode.replace('w', 'a') + fd = open_with_compression(filename, mode) + # XXX remember to re-enable compressed open + # fd = io.open(filename, mode) + return io.write(fd, images, **kwargs) + finally: + if open_new and fd is not None: + fd.close() + else: + if fd is not None: + raise ValueError("Can't write {}-format to file-descriptor" + .format(format)) + if io.can_append: + return io.write(filename, images, append=append, **kwargs) + elif append: + raise ValueError("Cannot append to {}-format, write-function " + "does not support the append keyword." + .format(format)) + else: + return io.write(filename, images, **kwargs) + + +def read( + filename: NameOrFile, + index: Any = None, + format: str = None, + parallel: bool = True, + do_not_split_by_at_sign: bool = False, + **kwargs +) -> Union[Atoms, List[Atoms]]: + """Read Atoms object(s) from file. + + filename: str or file + Name of the file to read from or a file descriptor. + index: int, slice or str + The last configuration will be returned by default. Examples: + + * ``index=0``: first configuration + * ``index=-2``: second to last + * ``index=':'`` or ``index=slice(None)``: all + * ``index='-3:'`` or ``index=slice(-3, None)``: three last + * ``index='::2'`` or ``index=slice(0, None, 2)``: even + * ``index='1::2'`` or ``index=slice(1, None, 2)``: odd + format: str + Used to specify the file-format. If not given, the + file-format will be guessed by the *filetype* function. + parallel: bool + Default is to read on master and broadcast to slaves. Use + parallel=False to read on all slaves. + do_not_split_by_at_sign: bool + If False (default) ``filename`` is splited by at sign ``@`` + + Many formats allow on open file-like object to be passed instead + of ``filename``. In this case the format cannot be auto-decected, + so the ``format`` argument should be explicitly given.""" + + if isinstance(filename, PurePath): + filename = str(filename) + if filename == '-': + filename = sys.stdin + if isinstance(index, str): + try: + index = string2index(index) + except ValueError: + pass + + filename, index = parse_filename(filename, index, do_not_split_by_at_sign) + if index is None: + index = -1 + format = format or filetype(filename, read=isinstance(filename, str)) + + io = get_ioformat(format) + if isinstance(index, (slice, str)): + return list(_iread(filename, index, format, io, parallel=parallel, + **kwargs)) + else: + return next(_iread(filename, slice(index, None), format, io, + parallel=parallel, **kwargs)) + + +def iread( + filename: NameOrFile, + index: Any = None, + format: str = None, + parallel: bool = True, + do_not_split_by_at_sign: bool = False, + **kwargs +) -> Iterable[Atoms]: + """Iterator for reading Atoms objects from file. + + Works as the `read` function, but yields one Atoms object at a time + instead of all at once.""" + + if isinstance(filename, PurePath): + filename = str(filename) + + if isinstance(index, str): + index = string2index(index) + + filename, index = parse_filename(filename, index, do_not_split_by_at_sign) + + if index is None or index == ':': + index = slice(None, None, None) + + if not isinstance(index, (slice, str)): + index = slice(index, (index + 1) or None) + + format = format or filetype(filename, read=isinstance(filename, str)) + io = get_ioformat(format) + + for atoms in _iread(filename, index, format, io, parallel=parallel, + **kwargs): + yield atoms + + +@parallel_generator +def _iread(filename, index, format, io, parallel=None, full_output=False, + **kwargs): + + if not io.can_read: + raise ValueError("Can't read from {}-format".format(format)) + + if io.single: + start = index.start + assert start is None or start == 0 or start == -1 + args = () + else: + args = (index,) + + must_close_fd = False + if isinstance(filename, str): + if io.acceptsfd: + mode = 'rb' if io.isbinary else 'r' + fd = open_with_compression(filename, mode) + must_close_fd = True + else: + fd = filename + else: + assert io.acceptsfd + fd = filename + + # Make sure fd is closed in case loop doesn't finish: + try: + for dct in io.read(fd, *args, **kwargs): + if not isinstance(dct, dict): + dct = {'atoms': dct} + if full_output: + yield dct + else: + yield dct['atoms'] + finally: + if must_close_fd: + fd.close() + + +def parse_filename(filename, index=None, do_not_split_by_at_sign=False): + if not isinstance(filename, str): + return filename, index + + basename = os.path.basename(filename) + if do_not_split_by_at_sign or '@' not in basename: + return filename, index + + newindex = None + newfilename, newindex = filename.rsplit('@', 1) + + if isinstance(index, slice): + return newfilename, index + try: + newindex = string2index(newindex) + except ValueError: + warnings.warn('Can not parse index for path \n' + ' "%s" \nConsider set ' + 'do_not_split_by_at_sign=True \nif ' + 'there is no index.' % filename) + return newfilename, newindex + + +def match_magic(data: bytes) -> IOFormat: + data = data[:PEEK_BYTES] + for ioformat in ioformats.values(): + if ioformat.match_magic(data): + return ioformat + raise UnknownFileTypeError('Cannot guess file type from contents') + + +def string2index(string: str) -> Union[int, slice, str]: + """Convert index string to either int or slice""" + if ':' not in string: + # may contain database accessor + try: + return int(string) + except ValueError: + return string + i: List[Optional[int]] = [] + for s in string.split(':'): + if s == '': + i.append(None) + else: + i.append(int(s)) + i += (3 - len(i)) * [None] + return slice(*i) + + +def filetype( + filename: NameOrFile, + read: bool = True, + guess: bool = True, +) -> str: + """Try to guess the type of the file. + + First, special signatures in the filename will be checked for. If that + does not identify the file type, then the first 2000 bytes of the file + will be read and analysed. Turn off this second part by using + read=False. + + Can be used from the command-line also:: + + $ ase info filename ... + """ + + orig_filename = filename + if hasattr(filename, 'name'): + filename = filename.name # type: ignore + + ext = None + if isinstance(filename, str): + if os.path.isdir(filename): + if os.path.basename(os.path.normpath(filename)) == 'states': + return 'eon' + return 'bundletrajectory' + + if filename.startswith('postgres'): + return 'postgresql' + + if filename.startswith('mysql') or filename.startswith('mariadb'): + return 'mysql' + + # strip any compression extensions that can be read + root, compression = get_compression(filename) + basename = os.path.basename(root) + + if '.' in basename: + ext = os.path.splitext(basename)[1].strip('.').lower() + + for fmt in ioformats.values(): + if fmt.match_name(basename): + return fmt.name + + if not read: + if ext is None: + raise UnknownFileTypeError('Could not guess file type') + ioformat = extension2format.get(ext) + if ioformat: + return ioformat.name + + # askhl: This is strange, we don't know if ext is a format: + return ext + + if orig_filename == filename: + fd = open_with_compression(filename, 'rb') + else: + fd = orig_filename # type: ignore + else: + fd = filename # type: ignore + if fd is sys.stdin: + return 'json' + + data = fd.read(PEEK_BYTES) + if fd is not filename: + fd.close() + else: + fd.seek(0) + + if len(data) == 0: + raise UnknownFileTypeError('Empty file: ' + filename) # type: ignore + + try: + return match_magic(data).name + except UnknownFileTypeError: + pass + + format = None + if ext in extension2format: + format = extension2format[ext].name + + if format is None and guess: + format = ext + if format is None: + # Do quick xyz check: + lines = data.splitlines() + if lines and lines[0].strip().isdigit(): + return extension2format['xyz'].name + + raise UnknownFileTypeError('Could not guess file type') + assert isinstance(format, str) + return format + + +def index2range(index, length): + """Convert slice or integer to range. + + If index is an integer, range will contain only that integer.""" + obj = range(length)[index] + if isinstance(obj, numbers.Integral): + obj = range(obj, obj + 1) + return obj diff --git a/lib/cmmde_gen2poscar.py b/lib/cmmde_gen2poscar.py new file mode 100644 index 0000000..26b7339 --- /dev/null +++ b/lib/cmmde_gen2poscar.py @@ -0,0 +1,47 @@ +def gen2poscar(input): + fname = input.split(".") + type = "" + Natom = 0 + elem_type = [] + coord = [] + index = [] + cell = [] + N_elem = [] + with open(input, 'r') as f: + header = next(f).split() + Natom += int(header[0]) + type += header[1] + header2 = next(f).split() + for i in header2: + elem_type.append(i) + for i in range(Natom): + arr = next(f).split() + coord.append(arr[2:]) + index.append(arr[1]) + next(f) + for line in f: + arr = line.split() + cell.append(arr[0:]) + for i in set(index): + Nele = index.count(i) + N_elem.append(Nele) + sym = [] + for k in range(len(N_elem)): + for j in elem_type: + for i in range(int(N_elem[k])): + sym.append(j) + with open('{}.vasp'.format(fname[0]),'w') as f: + print("CMMDE poscar file",file=f) + print("1.0",file=f) + if cell[0] !=0: + for i in cell: + print("{} {} {}".format(i[0],i[1],i[2]),file=f) + for i in elem_type: + print("{}".format(i),end=" ", file=f) + print("",file=f) + for i in N_elem: + print("{}".format(i),end=" ", file=f) + print("",file=f) + print("Cart",file=f) + for coord, sym in zip(coord,sym): + print("{:16.12f} {:16.12f} {:16.12f} {} ".format(float(coord[0]),float(coord[1]),float(coord[2]),sym),file=f) diff --git a/lib/cmmde_hexagonal.py b/lib/cmmde_hexagonal.py new file mode 100644 index 0000000..6f985b4 --- /dev/null +++ b/lib/cmmde_hexagonal.py @@ -0,0 +1,126 @@ +"""Function-like object creating hexagonal lattices. + +The following lattice creators are defined: + +* Hexagonal +* HexagonalClosedPacked +* Graphite +* Graphene + +Example for using Graphene to create atoms object gra:: + + from ase.lattice.hexagonal import * + import ase.io as io + from ase import Atoms, Atom + + index1=6 + index2=7 + mya = 2.45 + myc = 20.0 + + gra = Graphene(symbol = 'C',latticeconstant={'a':mya,'c':myc}, + size=(index1,index2,1)) + io.write('test.xyz', gra, format='xyz') +""" + +from ase.lattice.triclinic import TriclinicFactory + + +class HexagonalFactory(TriclinicFactory): + "A factory for creating simple hexagonal lattices." + # The name of the crystal structure in ChemicalElements + xtal_name = "hexagonal" + + def make_crystal_basis(self): + """Make the basis matrix for the crystal and system unit cells.""" + # First convert the basis specification to a triclinic one + if isinstance(self.latticeconstant, type({})): + self.latticeconstant['alpha'] = 90 + self.latticeconstant['beta'] = 90 + self.latticeconstant['gamma'] = 120 + self.latticeconstant['b/a'] = 1.0 + else: + if len(self.latticeconstant) == 2: + a, c = self.latticeconstant + self.latticeconstant = (a, a, c, 90, 90, 120) + else: + raise ValueError( + "Improper lattice constants for hexagonal crystal.") + TriclinicFactory.make_crystal_basis(self) + + def find_directions(self, directions, miller): + """Find missing directions and miller indices from the specified ones. + + Also handles the conversion of hexagonal-style 4-index notation to + the normal 3-index notation. + """ + directions = list(directions) + miller = list(miller) + if miller != [None, None, None]: + raise NotImplementedError( + 'Specifying Miller indices of surfaces currently ' + 'broken for hexagonal crystals.') + for obj in (directions, miller): + for i in range(3): + if obj[i] is not None: + (a, b, c, d) = obj[i] + if a + b + c != 0: + raise ValueError( + ("(%d,%d,%d,%d) is not a valid hexagonal Miller " + + "index, as the sum of the first three numbers " + + "should be zero.") % (a, b, c, d)) + x = 4 * a + 2 * b + y = 2 * a + 4 * b + z = 3 * d + obj[i] = (x, y, z) + TriclinicFactory.find_directions(self, directions, miller) + + def print_directions_and_miller(self, txt=""): + "Print direction vectors and Miller indices." + print("Direction vectors of unit cell%s:" % (txt,)) + for i in (0, 1, 2): + self.print_four_vector("[]", self.directions[i]) + print("Miller indices of surfaces%s:" % (txt,)) + for i in (0, 1, 2): + self.print_four_vector("()", self.miller[i]) + + def print_four_vector(self, bracket, numbers): + bra, ket = bracket + (x, y, z) = numbers + a = 2 * x - y + b = -x + 2 * y + c = -x - y + d = 2 * z + print(" %s%d, %d, %d%s ~ %s%d, %d, %d, %d%s" % + (bra, x, y, z, ket, bra, a, b, c, d, ket)) + + +Hexagonal = HexagonalFactory() + + +class HexagonalClosedPackedFactory(HexagonalFactory): + "A factory for creating HCP lattices." + xtal_name = "hcp" + bravais_basis = [[0, 0, 0], [1.0 / 3.0, 2.0 / 3.0, 0.5]] + + +HexagonalClosedPacked = HexagonalClosedPackedFactory() + + +class GraphiteFactory(HexagonalFactory): + "A factory for creating graphite lattices." + xtal_name = "graphite" + bravais_basis = [[0, 0, 0], [1.0 / 3.0, 2.0 / 3.0, 0], + [1.0 / 3.0, 2.0 / 3.0, 0.5], [2.0 / 3.0, 1.0 / 3.0, 0.5]] + + +Graphite = GraphiteFactory() + + +class GrapheneFactory(HexagonalFactory): + "A factory for creating graphene lattices." + xtal_name = "graphene" + bravais_basis = [[0, 0, 0], [1.0 / 3.0, 2.0 / 3.0, 0]] + + +Graphene = GrapheneFactory() diff --git a/lib/cmmde_hubbard.py b/lib/cmmde_hubbard.py new file mode 100644 index 0000000..c134ab4 --- /dev/null +++ b/lib/cmmde_hubbard.py @@ -0,0 +1,29 @@ +def azimuth(element): + # Pemetaan bilangan kuantum azimut maksimum untuk masing-masing unsur + azimuth = { + 'Cl' : '3', + 'H': '1', + 'Cu': '3', + 'O' : '2', + 'N' : '2', + 'S' : '3', + 'P' : '3', + 'Br' : '3', + 'Ca' : '2', + 'F' : '2', + 'I' : '3', + 'K' : '2', + 'Na' : '2', + 'Zn' : '3', + 'Li' : '2', + 'B' : '2', + 'Au' : '3', + 'Rh' : '3', + 'Ti' : '3', + 'C' : '2' + } + return azimuth[element] + +def hubbard(element): + U = {'Br':'-0.0573','C':'-0.1492','Ca':'-0.0340','Cl':'-0.0697','F':'-0.1623','H':'-0.1857','I':'-0.0433','K':'-0.0339','Mg':'-0.02','N':'-0.1535','Na':'-0.0454','O':'-0.1575','P':'-0.14','S':'-0.11','Zn':'-0.03','Li': '-0.04548','B':'-0.145'} + return U[element] \ No newline at end of file diff --git a/lib/cmmde_icosahedron.py b/lib/cmmde_icosahedron.py new file mode 100644 index 0000000..b88071b --- /dev/null +++ b/lib/cmmde_icosahedron.py @@ -0,0 +1,110 @@ +import numpy as np + +from cmmde_atoms import Atoms +from cmmde_clusterutil import get_element_info + + +def Icosahedron(symbol, noshells, latticeconstant=None): + """ + Returns a cluster with the icosahedra symmetry. + + Parameters + ---------- + symbol: The chemical symbol (or atomic number) of the element. + + noshells: The number of shells (>= 1). + + latticeconstant (optional): The lattice constant. If not given, + then it is extracted form cmmde.data. + """ + + symbol, atomic_number, latticeconstant = get_element_info( + symbol, latticeconstant) + + # Interpret noshells + if noshells < 1: + raise ValueError( + "The number of shells must be equal to or greater than one.") + + t = 0.5 + np.sqrt(5) / 2.0 + + verticies = np.array([[t, 0., 1.], + [t, 0., -1.], + [-t, 0., 1.], + [-t, 0., -1.], + [1., t, 0.], + [-1., t, 0.], + [1., -t, 0.], + [-1., -t, 0.], + [0., 1., t], + [0., -1., t], + [0., 1., -t], + [0., -1., -t]]) + + positions = [] + tags = [] + positions.append(np.zeros(3)) + tags.append(1) + + for n in range(1, noshells): + # Construct square edges (6) + for k in range(0, 12, 2): + v1 = verticies[k] + v2 = verticies[k + 1] + for i in range(n + 1): + pos = i * v1 + (n - i) * v2 + positions.append(pos) + tags.append(n + 1) + + # Construct triangle planes (12) + if n > 1: + map = {0: (8, 9), 1: (10, 11), + 2: (8, 9), 3: (10, 11), + 4: (0, 1), 5: (2, 3), + 6: (0, 1), 7: (2, 3), + 8: (4, 5), 9: (6, 7), + 10: (4, 5), 11: (6, 7)} + + for k in range(0, 12): + v0 = n * verticies[k] + v1 = (verticies[map[k][0]] - verticies[k]) + v2 = (verticies[map[k][1]] - verticies[k]) + for i in range(n): + for j in range(n - i): + if i == 0 and j == 0: + continue + pos = v0 + i * v1 + j * v2 + positions.append(pos) + tags.append(n + 1) + + # Fill missing triangle planes (8) + if n > 2: + map = {0: (9, 6, 8, 4,), + 1: (11, 6, 10, 4), + 2: (9, 7, 8, 5,), + 3: (11, 7, 10, 5)} + + for k in range(0, 4): + v0 = n * verticies[k] + v1 = (verticies[map[k][0]] - verticies[k]) + v2 = (verticies[map[k][1]] - verticies[k]) + v3 = (verticies[map[k][2]] - verticies[k]) + v4 = (verticies[map[k][3]] - verticies[k]) + for i in range(1, n): + for j in range(1, n - i): + pos = v0 + i * v1 + j * v2 + positions.append(pos) + tags.append(n + 1) + pos = v0 + i * v3 + j * v4 + positions.append(pos) + tags.append(n + 1) + + # Scale the positions + scaling_factor = latticeconstant / np.sqrt(2 * (1 + t**2)) + positions = np.array(positions) * scaling_factor + + symbols = [atomic_number] * len(positions) + atoms = Atoms(symbols=symbols, positions=positions, tags=tags) + atoms.center(about=(0, 0, 0)) + atoms.cell[:] = 0 + return atoms diff --git a/lib/cmmde_mass.py b/lib/cmmde_mass.py new file mode 100644 index 0000000..85b5807 --- /dev/null +++ b/lib/cmmde_mass.py @@ -0,0 +1,92 @@ +def mass(element): + mass = { + 'H':'1.00797', + 'He':'4.0026', + 'Li':'6.941', + 'Be':'9.01218', + 'B':'10.81', + 'C':'12.011', + 'N':'14.0067', + 'O':'15.9994', + 'F':'18.998403', + 'Ne':'20.179', + 'Na':'22.98977', + 'Mg':'24.305', + 'Al':'26.98154', + 'Si':'28.0855', + 'P':'30.97376', + 'S':'32.06', + 'Cl':'35.453', + 'K':'39.0983', + 'Ar':'39.948', + 'Ca':'40.08', + 'Sc':'44.9559', + 'Ti':'47.9', + 'V':'50.9415', + 'Cr':'51.996', + 'Mn':'54.938', + 'Fe':'55.847', + 'Ni':'58.7', + 'Co':'58.9332', + 'Cu':'63.546', + 'Zn':'65.38', + 'Ga':'69.72', + 'Ge':'72.59', + 'As':'74.9216', + 'Se':'78.96', + 'Br':'79.904', + 'Kr':'83.8', + 'Rb':'85.4678', + 'Sr':'87.62', + 'Y':'88.9059', + 'Zr':'91.22', + 'Nb':'92.9064', + 'Mo':'95.94', + 'Ru':'101.07', + 'Rh':'102.9055', + 'Pd':'106.4', + 'Ag':'107.868', + 'Cd':'112.41', + 'In':'114.82', + 'Sn':'118.69', + 'Sb':'121.75', + 'I':'126.9045', + 'Te':'127.6', + 'Xe':'131.3', + 'Cs':'132.9054', + 'Ba':'137.33', + 'La':'138.9055', + 'Ce':'140.12', + 'Pr':'140.9077', + 'Nd':'144.24', + 'Sm':'150.4', + 'Eu':'151.96', + 'Gd':'157.25', + 'Tb':'158.9254', + 'Dy':'162.5', + 'Ho':'164.9304', + 'Er':'167.26', + 'Tm':'168.9342', + 'Yb':'173.04', + 'Lu':'174.967', + 'Hf':'178.49', + 'Ta':'180.9479', + 'W':'183.85', + 'Re':'186.207', + 'Os':'190.2', + 'Ir':'192.22', + 'Pt':'195.09', + 'Au':'196.9665', + 'Hg':'200.59', + 'Tl':'204.37', + 'Pb':'207.2', + 'Bi':'208.9804', + 'Ra':'226.0254', + 'Ac':'227.0278', + 'Pa':'231.0359', + 'Th':'232.0381', + 'Np':'237.0482', + 'U':'238.029' +} + + return mass[element] \ No newline at end of file diff --git a/lib/cmmde_mdpro.py b/lib/cmmde_mdpro.py new file mode 100644 index 0000000..31f9682 --- /dev/null +++ b/lib/cmmde_mdpro.py @@ -0,0 +1,40 @@ +import os +def proprep(protein): + filename = protein.split('.pdb')[0] + os.system('$GROMACS_DIR/gmx pdb2gmx -f {} -o {}.gro'.format(protein,filename)) + +def ligprep(ligand,charge): + if '.mol2' in ligand: + filename = ligand.split('.mol2')[0] + os.system('obabel {} -O temp_{}_h.pdb'.format(ligand,filename)) + + elif '.xyz' in ligand: + filename = ligand.split('.xyz')[0] + os.system('obabel {} -O temp_{}_h.pdb'.format(ligand,filename)) + + elif '.pdb' in ligand: + filename = ligand.split('.pdb')[0] + os.system('reduce {}.pdb > temp_{}_h.pdb'.format(filename,filename)) + + delete_entries = ['CONECT'] + with open('temp_{}_h.pdb'.format(filename),'r') as oldpdb, open('{}_h.pdb'.format(filename),'w') as newpdb: + for line in oldpdb: + if not any(del_entry in line for del_entry in delete_entries): + newpdb.write(line) + os.system('rm temp_{}_h.pdb'.format(filename)) + + os.system('antechamber -j 5 -at gaff -dr no -i {}_h.pdb -fi pdb -o {}_h.mol2 -fo mol2 -c gas -s 2 -nc {}'.format(filename,filename,charge)) + + + os.system('parmchk2 -i {}_h.mol2 -f mol2 -o {}_h.frcmod'.format(filename,filename)) + with open('tleap.in','w') as f: + print("""source oldff/leaprc.ff99SB +source leaprc.gaff +LIG = loadmol2 {}_h.mol2 +loadamberparams {}_h.frcmod +check LIG +saveoff LIG {}_h.lib +saveamberparm LIG {}_h.prmtop {}_h.inpcrd +quit""".format(filename,filename,filename,filename,filename),file=f) + os.system('tleap -f tleap.in') + os.system('acpype -p {}_h.prmtop -x {}_h.inpcrd'.format(filename,filename)) \ No newline at end of file diff --git a/lib/cmmde_monoclinic.py b/lib/cmmde_monoclinic.py new file mode 100644 index 0000000..e94ab61 --- /dev/null +++ b/lib/cmmde_monoclinic.py @@ -0,0 +1,49 @@ +"""Function-like object creating monoclinic lattices. + +The following lattice creator is defined: + SimpleMonoclinic + BaseCenteredMonoclinic +""" + +from ase.lattice.triclinic import TriclinicFactory +import numpy as np + + +class SimpleMonoclinicFactory(TriclinicFactory): + "A factory for creating simple monoclinic lattices." + # The name of the crystal structure in ChemicalElements + xtal_name = "monoclinic" + + def make_crystal_basis(self): + "Make the basis matrix for the crystal unit cell and the system unit cell." + # First convert the basis specification to a triclinic one + if isinstance(self.latticeconstant, type({})): + self.latticeconstant['beta'] = 90 + self.latticeconstant['gamma'] = 90 + else: + if len(self.latticeconstant) == 4: + self.latticeconstant = self.latticeconstant + (90, 90) + else: + raise ValueError("Improper lattice constants for monoclinic crystal.") + + TriclinicFactory.make_crystal_basis(self) + + +SimpleMonoclinic = SimpleMonoclinicFactory() + + +class BaseCenteredMonoclinicFactory(SimpleMonoclinicFactory): + # The natural basis vectors of the crystal structure + int_basis = np.array([[1, -1, 0], + [1, 1, 0], + [0, 0, 2]]) + basis_factor = 0.5 + + # Converts the natural basis back to the crystallographic basis + inverse_basis = np.array([[1, 1, 0], + [-1, 1, 0], + [0, 0, 1]]) + inverse_basis_factor = 1.0 + + +BaseCenteredMonoclinic = BaseCenteredMonoclinicFactory() diff --git a/lib/cmmde_msd_com.py b/lib/cmmde_msd_com.py new file mode 100755 index 0000000..72cd634 --- /dev/null +++ b/lib/cmmde_msd_com.py @@ -0,0 +1,242 @@ +#!/usr/bin/env python3 + +import sys +import numpy as np +from pymatgen.core import lattice, structure +import statsmodels.api as sm +import matplotlib +matplotlib.use('PS') +#matplotlib.rc('text', usetex=True) +#matplotlib.use('Qt5agg') +import matplotlib.pyplot as plt + +def msd_com(groups,traject,start,latt,dt): + index_groups = [] + + entries = groups.split(':') + for entry in entries: + arr = entry.split('*') + if (len(arr) != 3): + print('Salah memasukkan format definisi molekul, pastikan dengan format Nama*JumlahAtom*JumlahMolekul') + parser.print_help() + sys.exit(1) + index_groups.append( (arr[0], int(arr[1]), int(arr[2])) ) + # print(index_groups) + + + traj_file = traject + print('Titik acuan: ', start) + + symbols = [] + symbol_list = [] + nat_list = [] + cell = [] + + with open(latt, 'r') as f: + for line in f: + if 'TV' in line: + cell.append(list(map(float, line.split()[1:4]))) + + box = lattice.Lattice(cell) + + #membaca geometri awal dari file trayektori dinamika molekul + with open(traj_file, 'r') as f: + nat = int(f.readline()) + info = f.readline() + arr = info.split() + # t1 = float(arr[3]) + for i in range(0, nat): + line = f.readline() + arr = line.split() + symbols.append(arr[0]) + if (len(symbol_list) == 0): + symbol_list.append(arr[0]) + nat_list.append(1) + else: + if (arr[0] == symbol_list[-1]): + nat_list[-1] += 1 + else: + symbol_list.append(arr[0]) + nat_list.append(1) + nat = int(f.readline()) + info = f.readline() + arr = info.split() + # t2 = float(arr[3]) + # dt = t2-t1 + + groups_nat = sum([k[1]*k[2] for k in index_groups]) + if (groups_nat != nat): + raise ValueError('Salah dalam mendefinisikan molekul! Jumlah atom tidak konsisten.') + + print('Kelompok:') + for k, nat, nmole in index_groups: + print (' Nama: {}, Jumlah atom dalam molekul: {}, Jumlah molekul dalam sistem: {}'. format(k, nat, nmole)) + print("") + + + first = True + first_coords = [] + + + def load_xyz(lattice, f): + nat = int(next(f)) + title = next(f) + species = [] + coords = [] + for i in range(nat): + line = next(f) + arr = line.split() + species.append(arr[0]) + coords.append(list(map(float, arr[1:4]))) + mole = structure.Structure(lattice=lattice, species=species, coords=coords, coords_are_cartesian=True) + + return mole + + + fout = open('msd.out', 'w') + format_str = '{:>15s}(A^2)'*len(index_groups) + + print ('#Time(ps) ', format_str.format(*[k for k, nat, nmole in index_groups]), file=fout) + + first_coms = None + last_coms = None + image_lasts = None + + times = [] + msds = [] + + with open(traj_file, 'r') as f: + step = 0 + while(True): + try: + step += 1 + + struct = load_xyz(box, f) + atom_index = 0 + group_index = 0 + com_step = [] + for group in index_groups: + # print('Menghitung pusat massa untuk molekul ke-{}'.format(group)) + for mole_index in range(group[2]): + # print('Menghitung pusat massa untuk molekul ke-{}'.format (mole_index)) + local_indexs = [atom_index + x for x in range(group[1])] + # print(local_indexs) + if (len(local_indexs) == 1): + com_step.append(struct.sites[local_indexs[0]].frac_coords) + else: + atom1 = struct[local_indexs[0]] + com_local = atom1.specie.data['Atomic mass']*atom1.frac_coords + total_mass = atom1.specie.data['Atomic mass'] + for at2 in local_indexs[1:]: + atom2 = struct[at2] + dis_, image_ = atom1.distance_and_image(atom2) + com_local += atom2.specie.data['Atomic mass']*(atom2. frac_coords+image_) + total_mass += atom2.specie.data['Atomic mass'] + com_local /= total_mass + com_step.append(com_local) + atom_index = local_indexs[-1]+1 + + if (step == 1): + first_coms = com_step.copy() + last_coms = com_step.copy() + image_lasts = [(0,0,0)]*len(last_coms) + else: + msd = [] + image_cur_list = [] + + for first_com, last_com, cur_com, image_last in zip(first_coms, last_coms, com_step, image_lasts): + image_current = struct.lattice.get_distance_and_image(last_com, cur_com)[1] + image_final = image_last + image_current + final_dis = struct.lattice.get_distance_and_image(first_com, cur_com, jimage=image_final)[0] + msd.append(final_dis*final_dis) + image_cur_list.append(image_final) + + image_lasts = image_cur_list + last_coms = com_step.copy() + + msd_group = [] + for i in range(len(index_groups)): + items = msd[0:index_groups[i][2]] + msd = msd[index_groups[i][2]:] + msd_group.append(sum(items)/len(items)) + format_str = '{:<10.5f} ' + '{:20.12f}'*len(index_groups) + print (format_str.format(step*dt/1000.0, *msd_group), file=fout) + + print('Tahap {} selesai'.format(step)) + + except StopIteration as e: + break +def msd_fit(msd,noheader,start): + data_file = msd + x = [] + ys = [] + ncol = -1 + lineno = 0 + headers = [] + with open(data_file, 'r') as f: + for line in f: + lineno +=1 + if (line.startswith('#')): + if noheader: + continue + if (lineno == 1): + headers = line.split()[1:] + continue + arr = line.split() + x.append(float(arr[0])) + ys.append(list(map(float, arr[1:]))) + + if (ncol == -1): + ncol = len(arr) -1 + else: + if (ncol != (len(arr) -1)): + raise ValueError('The number of columns of data file is not consistent!') + + + print('Terdapat {} kolom dalam data MSD yang diberikan.'.format(ncol)) + print() + + print(headers) + if (len(headers) != ncol): + headers = [] + for col in range(ncol): + headers.append('Kolom {}'.format(col+1)) + + for col in range(ncol): + print ('Kolom {}:'.format(col+1)) + + all_data_x = np.array(x, dtype=np.double).reshape(-1, 1) + data_x = all_data_x[start:-1] + + all_data_y = [d[col] for d in ys] + data_y = np.array(all_data_y[start:-1], dtype=np.double).reshape(-1, 1) + X = sm.add_constant(data_x) + ols = sm.OLS(data_y, X) + ols_result = ols.fit() + + summ = ols_result.summary() + # print(summ) + print('*'*80) + diff_coeff = ols_result.params[1]/6.0 + print(' Koefisien Difusi = {:.2f} A^2/ps = {:.2e} m^2/s'.format (diff_coeff, diff_coeff*1.0e-8)) + # diff_coeff = ols_result.params[1]/2.0 + # print(' Diffusion coefficient (1/2): {:16.10F} A^2/ps, {:17.12E} m^2/s'.format (diff_coeff, diff_coeff*1.0e-8)) + # diff_coeff = ols_result.params[1]/4.0 + # print(' Diffusion coefficient (1/4): {:16.10F} A^2/ps, {:17.12E} m^2/s'.format (diff_coeff, diff_coeff*1.0e-8)) + print('*'*80) + print() + + predicted_y = ols_result.predict(X) + + + plt.plot(x, all_data_y, label=headers[col].strip('(A^2)')) + plt.plot(data_x, predicted_y, 'k--') + + plt.tick_params(direction='in') + plt.legend(loc=2,frameon=False) + plt.grid(linestyle=':',linewidth=1) + plt.xlabel('Time [ps]') + plt.ylabel('MSD [$\AA^2$]') + + plt.savefig('msd.pdf', dpi=1200, format='pdf') + # plt.show() diff --git a/lib/cmmde_nw.py b/lib/cmmde_nw.py new file mode 100644 index 0000000..a4b6b26 --- /dev/null +++ b/lib/cmmde_nw.py @@ -0,0 +1,38 @@ +def nwchem(job,method,nproc,geom,charge,mult,scalfreq,restart,conv_thr,iter): + # Extracting geometry information + symb = [] + x = [] + y = [] + z = [] + with open(geom, 'r') as f: + nAtom = next(f) + next(f) + for line in f: + arr = line.split() + symb.append(arr[0]) + x.append(arr[1]) + y.append(arr[2]) + z.append(arr[3]) + with open('cmmd.in','w') as f: + if restart == 'true': + print("restart cmmde_nw",file=f) + else: + print("start cmmde_nw",file=f) + print("""title "NWChem calculation" + +geometry units au""",file=f) + for i,x,y,z in zip(symb,x,y,z): + print("{} {} {} {}".format(i,x,y,z),file=f) + print("end",file=f) + basis_set = method.split()[1] + print("""basis +* library {} +end""".format(basis_set),file=f) + print("""scf +thresh {} +maxiter {} +end""".format(conv_thr,iter),file=f) + if job == 'opt': + print("task scf optimize",file=f) + else: + print("task scf",file=f) diff --git a/lib/cmmde_octahedron.py b/lib/cmmde_octahedron.py new file mode 100644 index 0000000..8de553c --- /dev/null +++ b/lib/cmmde_octahedron.py @@ -0,0 +1,67 @@ +""" +Function-like objects that creates cubic clusters. +""" + +import numpy as np + +from cmmde_cubic import FaceCenteredCubic +from cmmde_compounds import L1_2 + + +def Octahedron(symbol, length, cutoff=0, latticeconstant=None, alloy=False): + """ + Returns Face Centered Cubic clusters of the octahedral class depending + on the choice of cutoff. + + ============================ ======================= + Type Condition + ============================ ======================= + Regular octahedron cutoff = 0 + Truncated octahedron cutoff > 0 + Regular truncated octahedron length = 3 * cutoff + 1 + Cuboctahedron length = 2 * cutoff + 1 + ============================ ======================= + + + Parameters: + + symbol: string or sequence of int + The chemical symbol or atomic number of the element(s). + + length: int + Number of atoms on the square edges of the complete octahedron. + + cutoff (optional): int + Number of layers cut at each vertex. + + latticeconstant (optional): float + The lattice constant. If not given, + then it is extracted form cmmde.data. + + alloy (optional): bool + If true the L1_2 structure is used. Default is False. + + """ + + # Check length and cutoff + if length < 1: + raise ValueError("The length must be at least one.") + + if cutoff < 0 or length < 2 * cutoff + 1: + raise ValueError( + "The cutoff must fulfill: > 0 and <= (length - 1) / 2.") + + # Create cluster + surfaces = [(1, 1, 1), (1, 0, 0)] + if length % 2 == 0: + center = np.array([0.5, 0.5, 0.5]) + layers = [length / 2, length - 1 - cutoff] + else: + center = np.array([0.0, 0.0, 0.0]) + layers = [(length - 1) / 2, length - 1 - cutoff] + + if not alloy: + return FaceCenteredCubic( + symbol, surfaces, layers, latticeconstant, center) + else: + return L1_2(symbol, surfaces, layers, latticeconstant, center) diff --git a/lib/cmmde_orca.py b/lib/cmmde_orca.py new file mode 100644 index 0000000..c522d2c --- /dev/null +++ b/lib/cmmde_orca.py @@ -0,0 +1,66 @@ +def orca(job,method,nproc,geom,charge,mult,scalfreq,temperature,pressure,nroots,tda,solvent,constraints,qmatoms,totalcharge,totalmult,qm2method,qm2basis,activeatoms,hessfile,disp,aim): + if 'opt' in job or 'Opt' in job or 'OPT' in job: + method += ' opt' + if 'freq' in job and ('XTB2' in method or 'XTB' in method): + method += ' Numfreq' + if 'ts' in job: + method += ' OptTS' + if 'freq' in job and ('XTB2' not in method and 'XTB' not in method and 'XTBFF' not in method): + method += ' freq' + if disp != 'None': + method += ' {}'.format(disp) + if aim == 'true' or aim == 'True' or aim == 'TRUE': + method += ' AIM' + if solvent != 'none' and ('XTB2' in method or 'XTB' in method or 'XTBFF' in method): + method += ' ALPB({})'.format(solvent) + if solvent != 'none' and ('XTB2' not in method and 'XTB' not in method and 'XTBFF' not in method): + method += ' CPCM({})'.format(solvent) + + with open('cmmd.in','w') as f: + print("#CMMDE generated Orca input file", file=f) + print("!{}".format(method), file=f) + print("""%pal + nprocs {} +end""".format(nproc),file=f) + if qmatoms != 'None': + print("""%qmmm + QMAtoms {{ {} }} end + Charge_Total {} + Mult_Total {}""".format(qmatoms,totalcharge,totalmult),file=f) + if qm2method != 'None': + print(""" QM2CUSTOMMETHOD "{}" + QM2CUSTOMBASIS "{}" """.format(qm2method,qm2basis),file=f) + if activeatoms != 'None': + print("ActiveAtoms {} end".format(activeatoms)) + print("end",file=f) + if constraints != 'None': + print("%geom", file=f) + print("Constraints",file=f) + for i in constraints.split(','): + print("""{{ {} }}""".format(i),file=f) + print("end",file=f) + print("end",file=f) + if hessfile != 'None': + print("""%geom + MaxIter 10000 + InHess Read + InHessName "{}" +end""".format(hessfile),file=f) + # Baris koordinat atom + print(""" +*xyzfile {} {} {} +""".format(charge,mult,geom) + , file=f) + if 'freq' in job: + print("""%freq + scalfreq {} + Temp {} + Pressure {} +end""".format(scalfreq,temperature,pressure),file=f) + if 'td' in job: + print("""%tddft + nroots {} + tda {} +end""".format(nroots,tda),file=f) + return + diff --git a/lib/cmmde_orthorhombic.py b/lib/cmmde_orthorhombic.py new file mode 100644 index 0000000..390dfb9 --- /dev/null +++ b/lib/cmmde_orthorhombic.py @@ -0,0 +1,151 @@ +"""Function-like objects creating orthorhombic lattices. + +The following lattice creators are defined: + SimleOrthorhombic + BaseCenteredOrthorhombic + BodyCenteredOrthorhombic + FaceCenteredOrthorhombic +""" + +from ase.lattice.bravais import Bravais +import numpy as np +from ase.data import reference_states as _refstate + + +class SimpleOrthorhombicFactory(Bravais): + "A factory for creating simple orthorhombic lattices." + + # The name of the crystal structure in ChemicalElements + xtal_name = "orthorhombic" + + # The natural basis vectors of the crystal structure + int_basis = np.array([[1, 0, 0], + [0, 1, 0], + [0, 0, 1]]) + basis_factor = 1.0 + + # Converts the natural basis back to the crystallographic basis + inverse_basis = np.array([[1, 0, 0], + [0, 1, 0], + [0, 0, 1]]) + inverse_basis_factor = 1.0 + + def get_lattice_constant(self): + "Get the lattice constant of an element with orhtorhombic crystal structure." + if _refstate[self.atomicnumber]['symmetry'] != self.xtal_name: + raise ValueError(("Cannot guess the %s lattice constant of" + + " an element with crystal structure %s.") + % (self.xtal_name, + _refstate[self.atomicnumber]['symmetry'])) + return _refstate[self.atomicnumber].copy() + + def make_crystal_basis(self): + "Make the basis matrix for the crystal unit cell and the system unit cell." + lattice = self.latticeconstant + if isinstance(lattice, type({})): + a = lattice['a'] + try: + b = lattice['b'] + except KeyError: + b = a * lattice['b/a'] + try: + c = lattice['c'] + except KeyError: + c = a * lattice['c/a'] + else: + if len(lattice) == 3: + (a, b, c) = lattice + else: + raise ValueError("Improper lattice constants for orthorhombic crystal.") + + lattice = np.array([[a, 0, 0], [0, b, 0], [0, 0, c]]) + self.latticeconstant = lattice + self.miller_basis = lattice + self.crystal_basis = (self.basis_factor * + np.dot(self.int_basis, lattice)) + self.basis = np.dot(self.directions, self.crystal_basis) + self.check_basis_volume() + + def check_basis_volume(self): + "Check the volume of the unit cell." + vol1 = abs(np.linalg.det(self.basis)) + vol2 = self.calc_num_atoms() * np.linalg.det(self.latticeconstant) + if self.bravais_basis is not None: + vol2 /= len(self.bravais_basis) + if abs(vol1-vol2) > 1e-5: + print("WARNING: Got volume %f, expected %f" % (vol1, vol2)) + + +SimpleOrthorhombic = SimpleOrthorhombicFactory() + + +class BaseCenteredOrthorhombicFactory(SimpleOrthorhombicFactory): + "A factory for creating base-centered orthorhombic lattices." + + # The natural basis vectors of the crystal structure + int_basis = np.array([[1, -1, 0], + [1, 1, 0], + [0, 0, 2]]) + basis_factor = 0.5 + + # Converts the natural basis back to the crystallographic basis + inverse_basis = np.array([[1, 1, 0], + [-1, 1, 0], + [0, 0, 1]]) + inverse_basis_factor = 1.0 + + def check_basis_volume(self): + "Check the volume of the unit cell." + vol1 = abs(np.linalg.det(self.basis)) + vol2 = self.calc_num_atoms() * np.linalg.det(self.latticeconstant) / 2.0 + if abs(vol1-vol2) > 1e-5: + print("WARNING: Got volume %f, expected %f" % (vol1, vol2)) + + +BaseCenteredOrthorhombic = BaseCenteredOrthorhombicFactory() + + +class BodyCenteredOrthorhombicFactory(SimpleOrthorhombicFactory): + "A factory for creating body-centered orthorhombic lattices." + + int_basis = np.array([[-1, 1, 1], + [1, -1, 1], + [1, 1, -1]]) + basis_factor = 0.5 + inverse_basis = np.array([[0, 1, 1], + [1, 0, 1], + [1, 1, 0]]) + inverse_basis_factor = 1.0 + + def check_basis_volume(self): + "Check the volume of the unit cell." + vol1 = abs(np.linalg.det(self.basis)) + vol2 = self.calc_num_atoms() * np.linalg.det(self.latticeconstant) / 2.0 + if abs(vol1-vol2) > 1e-5: + print("WARNING: Got volume %f, expected %f" % (vol1, vol2)) + + +BodyCenteredOrthorhombic = BodyCenteredOrthorhombicFactory() + + +class FaceCenteredOrthorhombicFactory(SimpleOrthorhombicFactory): + "A factory for creating face-centered orthorhombic lattices." + + int_basis = np.array([[0, 1, 1], + [1, 0, 1], + [1, 1, 0]]) + basis_factor = 0.5 + inverse_basis = np.array([[-1, 1, 1], + [1, -1, 1], + [1, 1, -1]]) + inverse_basis_factor = 1.0 + + def check_basis_volume(self): + "Check the volume of the unit cell." + vol1 = abs(np.linalg.det(self.basis)) + vol2 = self.calc_num_atoms() * np.linalg.det(self.latticeconstant) / 4.0 + if abs(vol1-vol2) > 1e-5: + print("WARNING: Got volume %f, expected %f" % (vol1, vol2)) + + +FaceCenteredOrthorhombic = FaceCenteredOrthorhombicFactory() diff --git a/lib/cmmde_parallel.py b/lib/cmmde_parallel.py new file mode 100644 index 0000000..2d518fe --- /dev/null +++ b/lib/cmmde_parallel.py @@ -0,0 +1,359 @@ +import os +import atexit +import functools +import pickle +import sys +import time +import warnings + +import numpy as np + + +def get_txt(txt, rank): + if hasattr(txt, 'write'): + # Note: User-supplied object might write to files from many ranks. + return txt + elif rank == 0: + if txt is None: + return open(os.devnull, 'w') + elif txt == '-': + return sys.stdout + else: + return open(txt, 'w', 1) + else: + return open(os.devnull, 'w') + + +def paropen(name, mode='r', buffering=-1, encoding=None, comm=None): + """MPI-safe version of open function. + + In read mode, the file is opened on all nodes. In write and + append mode, the file is opened on the master only, and /dev/null + is opened on all other nodes. + """ + if comm is None: + comm = world + if comm.rank > 0 and mode[0] != 'r': + name = os.devnull + return open(name, mode, buffering, encoding) + + +def parprint(*args, **kwargs): + """MPI-safe print - prints only from master. """ + if world.rank == 0: + print(*args, **kwargs) + + +class DummyMPI: + rank = 0 + size = 1 + + def _returnval(self, a, root=-1): + # MPI interface works either on numbers, in which case a number is + # returned, or on arrays, in-place. + if np.isscalar(a): + return a + if hasattr(a, '__array__'): + a = a.__array__() + assert isinstance(a, np.ndarray) + return None + + def sum(self, a, root=-1): + return self._returnval(a) + + def product(self, a, root=-1): + return self._returnval(a) + + def broadcast(self, a, root): + assert root == 0 + return self._returnval(a) + + def barrier(self): + pass + + +class MPI: + """Wrapper for MPI world object. + + Decides at runtime (after all imports) which one to use: + + * MPI4Py + * GPAW + * a dummy implementation for serial runs + + """ + def __init__(self): + self.comm = None + + def __getattr__(self, name): + if self.comm is None: + self.comm = _get_comm() + return getattr(self.comm, name) + + +def _get_comm(): + """Get the correct MPI world object.""" + if 'mpi4py' in sys.modules: + return MPI4PY() + if '_gpaw' in sys.modules: + import _gpaw + if hasattr(_gpaw, 'Communicator'): + return _gpaw.Communicator() + if '_asap' in sys.modules: + import _asap + if hasattr(_asap, 'Communicator'): + return _asap.Communicator() + return DummyMPI() + + +class MPI4PY: + def __init__(self, mpi4py_comm=None): + if mpi4py_comm is None: + from mpi4py import MPI + mpi4py_comm = MPI.COMM_WORLD + self.comm = mpi4py_comm + + @property + def rank(self): + return self.comm.rank + + @property + def size(self): + return self.comm.size + + def _returnval(self, a, b): + """Behave correctly when working on scalars/arrays. + + Either input is an array and we in-place write b (output from + mpi4py) back into a, or input is a scalar and we return the + corresponding output scalar.""" + if np.isscalar(a): + assert np.isscalar(b) + return b + else: + assert not np.isscalar(b) + a[:] = b + return None + + def sum(self, a, root=-1): + if root == -1: + b = self.comm.allreduce(a) + else: + b = self.comm.reduce(a, root) + return self._returnval(a, b) + + def split(self, split_size=None): + """Divide the communicator.""" + # color - subgroup id + # key - new subgroup rank + if not split_size: + split_size = self.size + color = int(self.rank // (self.size / split_size)) + key = int(self.rank % (self.size / split_size)) + comm = self.comm.Split(color, key) + return MPI4PY(comm) + + def barrier(self): + self.comm.barrier() + + def abort(self, code): + self.comm.Abort(code) + + def broadcast(self, a, root): + b = self.comm.bcast(a, root=root) + if self.rank == root: + if np.isscalar(a): + return a + return + return self._returnval(a, b) + + +world = None + +# Check for special MPI-enabled Python interpreters: +if '_gpaw' in sys.builtin_module_names: + # http://wiki.fysik.dtu.dk/gpaw + import _gpaw + world = _gpaw.Communicator() +elif '_asap' in sys.builtin_module_names: + # Modern version of Asap + # http://wiki.fysik.dtu.dk/asap + # We cannot import asap3.mpi here, as that creates an import deadlock + import _asap + world = _asap.Communicator() + +# Check if MPI implementation has been imported already: +elif '_gpaw' in sys.modules: + # Same thing as above but for the module version + import _gpaw + try: + world = _gpaw.Communicator() + except AttributeError: + pass +elif '_asap' in sys.modules: + import _asap + try: + world = _asap.Communicator() + except AttributeError: + pass +elif 'mpi4py' in sys.modules: + world = MPI4PY() + +if world is None: + world = MPI() + + +def barrier(): + world.barrier() + + +def broadcast(obj, root=0, comm=world): + """Broadcast a Python object across an MPI communicator and return it.""" + if comm.rank == root: + string = pickle.dumps(obj, pickle.HIGHEST_PROTOCOL) + n = np.array([len(string)], int) + else: + string = None + n = np.empty(1, int) + comm.broadcast(n, root) + if comm.rank == root: + string = np.frombuffer(string, np.int8) + else: + string = np.zeros(n, np.int8) + comm.broadcast(string, root) + if comm.rank == root: + return obj + else: + return pickle.loads(string.tobytes()) + + +def parallel_function(func): + """Decorator for broadcasting from master to slaves using MPI. + + Disable by passing parallel=False to the function. For a method, + you can also disable the parallel behavior by giving the instance + a self.serial = True. + """ + + @functools.wraps(func) + def new_func(*args, **kwargs): + if (world.size == 1 or + args and getattr(args[0], 'serial', False) or + not kwargs.pop('parallel', True)): + # Disable: + return func(*args, **kwargs) + + ex = None + result = None + if world.rank == 0: + try: + result = func(*args, **kwargs) + except Exception as x: + ex = x + ex, result = broadcast((ex, result)) + if ex is not None: + raise ex + return result + + return new_func + + +def parallel_generator(generator): + """Decorator for broadcasting yields from master to slaves using MPI. + + Disable by passing parallel=False to the function. For a method, + you can also disable the parallel behavior by giving the instance + a self.serial = True. + """ + + @functools.wraps(generator) + def new_generator(*args, **kwargs): + if (world.size == 1 or + args and getattr(args[0], 'serial', False) or + not kwargs.pop('parallel', True)): + # Disable: + for result in generator(*args, **kwargs): + yield result + return + + if world.rank == 0: + try: + for result in generator(*args, **kwargs): + broadcast((None, result)) + yield result + except Exception as ex: + broadcast((ex, None)) + raise ex + broadcast((None, None)) + else: + ex2, result = broadcast((None, None)) + if ex2 is not None: + raise ex2 + while result is not None: + yield result + ex2, result = broadcast((None, None)) + if ex2 is not None: + raise ex2 + + return new_generator + + +def register_parallel_cleanup_function(): + """Call MPI_Abort if python crashes. + + This will terminate the processes on the other nodes.""" + + if world.size == 1: + return + + def cleanup(sys=sys, time=time, world=world): + error = getattr(sys, 'last_type', None) + if error: + sys.stdout.flush() + sys.stderr.write(('ASE CLEANUP (node %d): %s occurred. ' + + 'Calling MPI_Abort!\n') % (world.rank, error)) + sys.stderr.flush() + # Give other nodes a moment to crash by themselves (perhaps + # producing helpful error messages): + time.sleep(3) + world.abort(42) + + atexit.register(cleanup) + + +def distribute_cpus(size, comm): + """Distribute cpus to tasks and calculators. + + Input: + size: number of nodes per calculator + comm: total communicator object + + Output: + communicator for this rank, number of calculators, index for this rank + """ + + assert size <= comm.size + assert comm.size % size == 0 + + tasks_rank = comm.rank // size + + r0 = tasks_rank * size + ranks = np.arange(r0, r0 + size) + mycomm = comm.new_communicator(ranks) + + return mycomm, comm.size // size, tasks_rank + + +class ParallelModuleWrapper: + def __getattr__(self, name): + if name == 'rank' or name == 'size': + warnings.warn('ase.parallel.{name} has been deprecated. ' + 'Please use ase.parallel.world.{name} instead.' + .format(name=name), + FutureWarning) + return getattr(world, name) + return getattr(_parallel, name) + + +_parallel = sys.modules['ase.parallel'] +sys.modules['ase.parallel'] = ParallelModuleWrapper() # type: ignore diff --git a/lib/cmmde_qe.py b/lib/cmmde_qe.py new file mode 100644 index 0000000..ef24baf --- /dev/null +++ b/lib/cmmde_qe.py @@ -0,0 +1,150 @@ +from cmmde_mass import mass +def qe(geom,job,mode,pseudo,outdir,bravais,unit,ecutwfc,ecutrho,mixing,conv_thr,dftfunc,extpseudo,kpts,optalgo,press,press_conv_thr,nband,occ): + # Mapping istilah job pada CMMDE dengan istilah job di Quantum Espresso + jobmap = { + 'sp':'scf', + 'opt':'relax', + 'optcell':'vc-relax', + 'md':'md', + 'band':'bands', + 'mdnpt':'vc-md' + } + x = [] + y = [] + z = [] + symb = [] + v1 = [] + v2 = [] + v3 = [] + + k_points = kpts.split("x") + shift = [] + for k in k_points: + if int(k)%2 == 0: + shift.append(1) + else: + shift.append(0) + + if 'POSCAR' in geom or 'CONTCAR' in geom: + with open(geom,'r') as f: + next(f) + next(f) + v1.append(next(f).split()) + v2.append(next(f).split()) + v3.append(next(f).split()) + next(f) + next(f) + next(f) + for line in f: + arr = line.split() + x.append(arr[0]) + y.append(arr[1]) + z.append(arr[2]) + symb.append(arr[3]) + + if '.xyz' in geom: + with open(geom,'r') as f: + N_Atom = next(f) + for line in f: + arr = line.split() + symb.append(arr[0]) + x.append(arr[1]) + y.append(arr[2]) + z.append(arr[3]) + + + with open("cmmd.in",'w') as f: + # CONTROL card in input file + print("""&CONTROL + calculation = {}, + restart_mode = {}, + prefix = 'cmmd', + pseudo_dir = {}, + outdir = {}, + / +&SYSTEM + ibrav = {}, + nat = {}, + ntyp = {}, + ecutwfc = {}, + ecutrho = {}, + occupations = {}, + / + &ELECTRONS + mixing_beta = {}, + conv_thr = {}, + / + """.format(jobmap[job],mode,pseudo,outdir,bravais,len(symb),len(set(symb)),ecutwfc,ecutrho,occ,mixing,conv_thr),file=f) + if 'opt' in job: + print("""&IONS + ion_dynamics = {}, + /""".format(optalgo),file=f) + if 'optcell' in job: + print("""&CELL + cell_dynamics = {}, + press = {}, + press_conv_thr = {}, + /""".format(optalgo,press,press_conv_thr),file=f) + print("ATOMIC_SPECIES",file=f) + for i in set(symb): + print("{} {} {}.{}.{}".format(i,mass(i),i,dftfunc,extpseudo),file=f) + if bravais == 0: + print("""CELL_PARAMETERS ({}) + {} {} {} + {} {} {} + {} {} {}""".format(unit,v1[0][0],v1[0][1],v1[0][2] ,v2[0][0],v2[0][1],v2[0][2] ,v3[0][0],v3[0][1],v3[0][2] ),file=f) + print("ATOMIC_POSITIONS ({})".format(unit),file=f) + for i,x,y,z in zip(symb,x,y,z): + print("{} {} {} {}".format(i,x,y,z),file=f) + print("K_POINTS automatic",file=f) + print("{} {} {} {} {} {}".format(k_points[0],k_points[1],k_points[2],shift[0],shift[1],shift[2]),file=f) + + if 'charge' in job: + with open("cmmd.in",'w') as f: + print("""&INPUTPP + outdir = {}, + prefix = 'cmmd', + plot_num = 0, +/ +&PLOT + iflag = 3, + output_format = 6, + fileout = 'cmmd_rho.cube', + nx = 64, ny = 64, nz = 64, + /""".format(outdir),file=f) + + if 'nscf' in job: + with open('cmmd.in', 'w') as f: + print("""&CONTROL + calculation = 'nscf', + restart_mode = {}, + prefix = 'cmmd', + pseudo_dir = {}, + outdir = {}, +/ +&SYSTEM + ibrav = {}, + nat = {}, + ntyp = {}, + ecutwfc = {}, + ecutrho = {}, + nbnd = {}, + occupations = {}, +/ +&ELECTRONS + mixing_beta = {}, + conv_thr = {}, +/""".format(mode,pseudo,outdir,bravais,len(symb),len(set(symb)),ecutwfc,ecutrho,nband,occ,mixing,conv_thr),file=f) + print("ATOMIC_SPECIES",file=f) + for i in set(symb): + print("{} {} {}.{}.{}".format(i,mass(i),i,dftfunc,extpseudo),file=f) + if bravais == 0: + print("""CELL_PARAMETERS ({}) + {} {} {} + {} {} {} + {} {} {}""".format(unit,v1[0][0],v1[0][1],v1[0][2] ,v2[0][0],v2[0][1],v2[0][2] ,v3[0][0],v3[0][1],v3[0][2] ),file=f) + print("ATOMIC_POSITIONS crystal",file=f) + for i,x,y,z in zip(symb,x,y,z): + print("{} {} {} {}".format(i,x,y,z),file=f) + print("K_POINTS automatic",file=f) + print("{} {} {} {} {} {}".format(k_points[0],k_points[1],k_points[2],shift[0],shift[1],shift[2]),file=f) \ No newline at end of file diff --git a/lib/cmmde_rdf.py b/lib/cmmde_rdf.py new file mode 100755 index 0000000..50c7804 --- /dev/null +++ b/lib/cmmde_rdf.py @@ -0,0 +1,69 @@ +import warnings +warnings.filterwarnings("ignore") +import MDAnalysis +import MDAnalysis.analysis.rdf +import numpy as np +from pymatgen.core import lattice +import builtins +import os + +def rdf(traject,latt,pair,endrange,resolution): + cell = [] + with open(latt, 'r') as f: + for line in f: + if 'TV' in line: + cell.append(list(map(float, line.split()[1:4]))) + + box = lattice.Lattice(cell) + (lx, ly, lz), (a, b, c) = box.lengths_and_angles + + u = MDAnalysis.Universe(traject, format='XYZ') + u.dimensions = np.array([lx, ly, lz, a, b, c], dtype=np.float32) + + builtins.u = u + + ag1 = None + ag2 = None + elems = pair.split('-') + + # Definisi file keluaran + outfile = open('rdf_{}-{}.dat'.format(elems[0],elems[1]), 'w') + + ag1 = u.select_atoms(f'name {elems[0]}') + ag2 = u.select_atoms(f'name {elems[1]}') + + nbins = int((endrange - 0.05)/resolution) + + rdf = MDAnalysis.analysis.rdf.InterRDF(ag1, ag2, nbins=nbins, range=(0.05, endrange), verbose=True) + rdf.run() + + vol = np.power(rdf.edges[1:], 3) - np.power(rdf.edges[:-1], 3) + vol *= 4/3.0 * np.pi + box_vol = box.volume + pair_den = box_vol / (len(ag1.atoms) * len(ag2.atoms)) + integral = rdf.rdf / (pair_den / vol) + + total = 0.0 + step = 0 + for r, v, d in zip(rdf.bins, rdf.rdf, integral): + step += 1 + total += d/len(ag1.atoms) + if (step == 1): + continue + print('{:8.4f} {:8.4f} {:8.4f}'.format(r, v, total), file=outfile) + + outfile.close() + + with open('rdf_{}-{}.gp'.format(elems[0],elems[1]),'w') as fout: + print("""set terminal pdf + set output "rdf_{}-{}.pdf" + set key + set yrange [0:10] + set ytics (0,1,2,3,4,5,6,7,8,9,10) + set xlabel "Distance [Angstroms]" + set ylabel "RDF [arb.]" + set style line 1 lc rgb '#00008b' lt 1 lw 2 pt 7 + set style line 2 lc rgb '#FF0000' lt 1 lw 2 pt 7 + plot 'rdf_{}-{}.dat' u 1:2 with line title "RDF" linestyle 1,\ + '' u 1:3 with line title "Coordination Number" linestyle 2""".format(elems[0],elems[1],elems[0],elems[1]),file=fout) + os.system('gnuplot rdf_{}-{}.gp'.format(elems[0],elems[1])) \ No newline at end of file diff --git a/lib/cmmde_solution.py b/lib/cmmde_solution.py new file mode 100755 index 0000000..201bf11 --- /dev/null +++ b/lib/cmmde_solution.py @@ -0,0 +1,648 @@ +#!/usr/bin/env python3 + +import subprocess +import os +import shutil +import gmxscript +from scipy.constants import N_A +import argparse +import sys +import time +from cmmde_mass import mass +parser = argparse.ArgumentParser(description='SPE Solution Program') +parser.add_argument('-mt', '--terlarut', type=str, help='Nama file molekul terlarut dalam format .xyz (ditulis tanpa ekstensi).') +parser.add_argument('-ctype','--charge_type',type=str, default='gas', help='Tipe muatan yang digunakan untuk parameterisasi muatan. Pilihan: gas, bcc, dftb') +parser.add_argument('-ct', '--c_terlarut', type=str, help='Muatan bersih molekul terlarut. Jika terlarut lebih dari satu buah, pisahkan dengan koma') +parser.add_argument('-pt','--persen_terlarut',type=str, help='Fraksi massa terlarut dalam persen. Jika pelarut lebih dari satu buah, pisahkan menggunakan koma.') +parser.add_argument('-pp','--persen_pelarut',type=float, help='Fraksi massa pelarut dalam persen.') +parser.add_argument('-mp', '--pelarut', type=str, help='Nama file molekul pelarut dalam format .xyz (ditulis tanpa ekstensi).') +parser.add_argument('-cp', '--c_pelarut', type=int, help='Muatan bersih molekul pelarut',default=0) +parser.add_argument('-Nump','--NumPelarut', type=int, default=100, help='Jumlah molekul pelarut maksimum dalam sistem larutan. Default = 100.') +parser.add_argument('-cat','--cation',type=str, default='none',help='Kation yang digunakan dalam sistem elektrolit baterai.') +parser.add_argument('-p', '--pressure', default=1.0, type=float, help='Tekanan dalam satuan bar') +parser.add_argument('-t', '--temperature', default=298.15, type=float, help='Suhu yang digunakan dalam simulasi.') +parser.add_argument('-nequil','--nequil',type=int, default=50000, help='Jumlah step pada saat ekuilibrasi.') +parser.add_argument('-nprod','--nprod',type=int, default=400000, help='Jumlah step pada saat production.') +parser.add_argument('-dt','--dt',type=float, default=1, help='Step simulasi dinamika molekul yang dilakukan.') +parser.add_argument('--packmol', type=str, default='/home/adit/opt/oldpackmol/packmol') +parser.add_argument('-l','--lapang',type=float, default=5, help='Ruang lapang untuk atom-atom bergerak di dalam kotak larutan (angstrom).') +parser.add_argument('-gen','--generate_dftbinp',type=str,default='false',help='Apakah ingin mengkonversi ke dalam format koordinat xyz?') +parser.add_argument('-prod','--production',type=str,default='None',help='Jenis production run yang ingin dilakukan. Pilihan: NPT (recommended), NVE, dan NVT.') +opt=parser.parse_args(sys.argv[1:]) + + + +# Input file minimisasi energi dalam GROMACS +minim_mdp = """ +integrator = steep ; Algorithm (steep = steepest descent minimization) +emtol = 100.0 ; Stop minimization when the maximum force < 1000.0 kJ/mol/nm +emstep = 0.01 ; Minimization step size +nsteps = 50000 ; Maximum number of (minimization) steps to perform + +; Parameters describing how to find the neighbors of each atom and how to calculate the interactions +nstlist = 5 ; Frequency to update the neighbor list and long range forces +ns_type = grid ; Method to determine neighbor list (simple, grid) +coulombtype = PME ; Treatment of long range electrostatic interactions +rcoulomb = {} ; Short-range electrostatic cut-off +rvdw = {} ; Short-range Van der Waals cut-off +pbc = xyz ; Periodic Boundary Conditions in all 3 dimensions +;define = -DFLEXIBLE +""" +nve_mdp = """ +define = -DFLEXIBLE +integrator = md ; leap-frog integrator +nsteps = {} ; 1 * 500000 = 50 ps +dt = 0.001 ; 0.5 fs +nstxout = 100 ; save coordinates every 1.0 ps +nstenergy = 100 ; save energies every 1.0 ps +nstlog = 100 ; update log file every 1.0 ps + +; Bond parameters +continuation = no ; first dynamics run +constraint_algorithm = lincs ; holonomic constraints +constraints = h-bonds ; bonds involving H are constrained +lincs_iter = 1 ; accuracy of LINCS +lincs_order = 4 ; also related to accuracy +; Nonbonded settings +cutoff-scheme = Verlet ; Buffered neighbor searching +ns_type = grid ; search neighboring grid cells +nstlist = 10 ; 20 fs, largely irrelevant with Verlet +rcoulomb = {} ; short-range electrostatic cutoff (in nm) +rvdw = {} ; short-range van der Waals cutoff (in nm) +DispCorr = EnerPres ; account for cut-off vdW scheme +; Electrostatics +coulombtype = PME ; Particle Mesh Ewald for long-range electrostatics +pme_order = 4 ; cubic interpolation +fourierspacing = 0.16 ; grid spacing for FFT +; Temperature coupling is off +tcoupl = no ; no temperature coupling in NVE +; Pressure coupling is off +pcoupl = no ; no pressure coupling in NVE +; Periodic boundary conditions +pbc = xyz ; 3-D PBC +; Velocity generation +gen_vel = no ; Velocity generation is off +""" + +# Input file simulasi menggunakan ensembel kanonik (NVT) dalam GROMACS +nvt_mdp=""" +define = -DFLEXIBLE +integrator = md ; leap-frog integrator +nsteps = {} ; 1 * 500000 = 50 ps +dt = 0.001 ; 1 fs +nstxout = 100 ; save coordinates every 1.0 ps +;nstenergy = 100 ; save energies every 1.0 ps +;nstlog = 100 ; update log file every 1.0 ps + +; Bond parameters +continuation = no ; first dynamics run +constraint_algorithm = lincs ; holonomic constraints +constraints = h-bonds ; bonds involving H are constrained +lincs_iter = 1 ; accuracy of LINCS +lincs_order = 4 ; also related to accuracy +; Nonbonded settings +cutoff-scheme = Verlet ; Buffered neighbor searching +ns_type = grid ; search neighboring grid cells +nstlist = 10 ; 20 fs, largely irrelevant with Verlet +rcoulomb = {} ; short-range electrostatic cutoff (in nm) +rvdw = {} ; short-range van der Waals cutoff (in nm) +DispCorr = EnerPres ; account for cut-off vdW scheme +; Electrostatics +coulombtype = PME ; Particle Mesh Ewald for long-range electrostatics +pme_order = 4 ; cubic interpolation +fourierspacing = 0.16 ; grid spacing for FFT +; Temperature coupling is on +tcoupl = V-rescale ; modified Berendsen thermostat +tc-grps = System ; two coupling groups - more accurate +tau_t = 0.1 ; time constant, in ps +ref_t = {} ; reference temperature, one for each group, in K +; Pressure coupling is off +pcoupl = no ; no pressure coupling in NVT +; Periodic boundary conditions +pbc = xyz ; 3-D PBC +; Velocity generation +gen_vel = yes ; assign velocities from Maxwell distribution +gen_temp = {} ; temperature for Maxwell distribution +gen_seed = -1 ; generate a random seed +""" + +# Input file simulasi isoterm-isobarik (NPT) dalam GROMACS. Harapannya, setelah dilakukan NPT, akan diperoleh sistem dengan massa jenis yang optimal. +npt_mdp = """ +title = NPT equilibration +; Run parameters +integrator = md ; leap-frog integrator +nsteps = {} ; 2 * 50000 = 100 ps +dt = 0.002 ; 2 fs +; Output control +nstxout = 500 ; save coordinates every 1.0 ps +nstvout = 500 ; save velocities every 1.0 ps +nstenergy = 500 ; save energies every 1.0 ps +nstlog = 500 ; update log file every 1.0 ps +; Bond parameters +continuation = yes ; first dynamics run +constraint_algorithm = lincs ; holonomic constraints +constraints = h-bonds ; bonds involving H are constrained +lincs_iter = 1 ; accuracy of LINCS +lincs_order = 4 ; also related to accuracy +; Neighborsearching +cutoff-scheme = Verlet +ns_type = grid ; search neighboring grid cells +nstlist = 10 ; 20 fs, largely irrelevant with Verlet scheme +rcoulomb = {} ; short-range electrostatic cutoff (in nm) +rvdw = {} ; short-range van der Waals cutoff (in nm) +; Electrostatics +coulombtype = PME ; Particle Mesh Ewald for long-range electrostatics +pme_order = 4 ; cubic interpolation +fourierspacing = 0.16 ; grid spacing for FFT +; Temperature coupling is on +tcoupl = V-rescale ; modified Berendsen thermostat +tc-grps = System ; two coupling groups - more accurate +tau_t = 0.1 ; time constant, in ps +ref_t = {} ; reference temperature, one for each group, in K +; Pressure coupling is on +pcoupl = Berendsen ; Pressure coupling on in NPT +pcoupltype = isotropic ; uniform scaling of box vectors +tau_p = 2.0 ; time constant, in ps +ref_p = {} ; reference pressure, in bar +compressibility = 4.5e-5 ; isothermal compressibility of water, bar^-1 +refcoord_scaling = com +; Periodic boundary conditions +pbc = xyz ; 3-D PBC +; Dispersion correction +DispCorr = EnerPres ; account for cut-off vdW scheme +; Velocity generation +gen_vel = no ; Velocity generation is off +""" + +nptp_mdp = """ +title = NPT Production +; Run parameters +integrator = md ; leap-frog integrator +nsteps = {} ; +dt = {} ; in ps +; Output control +nstxout = 500 ; save coordinates every 1.0 ps +nstvout = 500 ; save velocities every 1.0 ps +nstenergy = 500 ; save energies every 1.0 ps +nstlog = 500 ; update log file every 1.0 ps +; Bond parameters +continuation = yes ; if no => first dynamics run +; Neighborsearching +cutoff-scheme = Verlet +ns_type = grid ; search neighboring grid cells +nstlist = 10 ; 20 fs, largely irrelevant with Verlet scheme +rcoulomb = {} ; short-range electrostatic cutoff (in nm) +rvdw = {} ; short-range van der Waals cutoff (in nm) +; Electrostatics +coulombtype = PME ; Particle Mesh Ewald for long-range electrostatics +pme_order = 4 ; cubic interpolation +fourierspacing = 0.16 ; grid spacing for FFT +; Temperature coupling is off +tcoupl = V-rescale ; modified Berendsen thermostat +tc-grps = System ; two coupling groups - more accurate +tau_t = 0.1 ; time constant, in ps +ref_t = {} ; reference temperature, one for each group, in K +; Pressure coupling is on +pcoupl = Berendsen ; Pressure coupling on in NPT +pcoupltype = isotropic ; uniform scaling of box vectors +tau_p = 2.0 ; time constant, in ps +ref_p = {} ; reference pressure, in bar +compressibility = 4.5e-5 ; isothermal compressibility of water, bar^-1 +refcoord_scaling = com +; Periodic boundary conditions +pbc = xyz ; 3-D PBC +; Dispersion correction +DispCorr = EnerPres ; account for cut-off vdW scheme +; Velocity generation +gen_vel = no ; Velocity generation is off +""" + +nvtp_mdp = """ +title = NVT Production +; Run parameters +integrator = md ; leap-frog integrator +nsteps = {} ; +dt = {} ; in ps +; Output control +nstxout = 500 ; save coordinates every 1.0 ps +nstvout = 500 ; save velocities every 1.0 ps +nstenergy = 500 ; save energies every 1.0 ps +nstlog = 500 ; update log file every 1.0 ps +; Bond parameters +continuation = yes ; if no => first dynamics run +; Neighborsearching +cutoff-scheme = Verlet +ns_type = grid ; search neighboring grid cells +nstlist = 10 ; 20 fs, largely irrelevant with Verlet scheme +rcoulomb = {} ; short-range electrostatic cutoff (in nm) +rvdw = {} ; short-range van der Waals cutoff (in nm) +; Electrostatics +coulombtype = PME ; Particle Mesh Ewald for long-range electrostatics +pme_order = 4 ; cubic interpolation +fourierspacing = 0.16 ; grid spacing for FFT +; Temperature coupling is off +tcoupl = V-rescale ; modified Berendsen thermostat +tc-grps = System ; two coupling groups - more accurate +tau_t = 0.1 ; time constant, in ps +ref_t = {} ; reference temperature, one for each group, in K +; Pressure coupling is off in NVT simulation +pcoupl = no ; Pressure coupling on in NPT + +; Periodic boundary conditions +pbc = xyz ; 3-D PBC +; Dispersion correction +DispCorr = EnerPres ; account for cut-off vdW scheme +; Velocity generation +gen_vel = no ; Velocity generation is off +""" + +nvep_mdp = """ +title = NVE Production +; Run parameters +integrator = md ; leap-frog integrator +nsteps = {} ; +dt = {} ; in ps +; Output control +nstxout = 500 ; save coordinates every 1.0 ps +nstvout = 500 ; save velocities every 1.0 ps +nstenergy = 500 ; save energies every 1.0 ps +nstlog = 500 ; update log file every 1.0 ps +; Bond parameters +continuation = yes ; if no => first dynamics run +; Neighborsearching +cutoff-scheme = Verlet +ns_type = grid ; search neighboring grid cells +nstlist = 10 ; 20 fs, largely irrelevant with Verlet scheme +rcoulomb = {} ; short-range electrostatic cutoff (in nm) +rvdw = {} ; short-range van der Waals cutoff (in nm) +; Electrostatics +coulombtype = PME ; Particle Mesh Ewald for long-range electrostatics +pme_order = 4 ; cubic interpolation +fourierspacing = 0.16 ; grid spacing for FFT +; Temperature coupling is off +tcoupl = no ; modified Berendsen thermostat + +; Pressure coupling is off in NVE simulation +pcoupl = no ; Pressure coupling on in NPT + + +; Periodic boundary conditions +pbc = xyz ; 3-D PBC +; Dispersion correction +DispCorr = EnerPres ; account for cut-off vdW scheme +; Velocity generation +gen_vel = no ; Velocity generation is off +""" + +def chargeparm(mol2file,dftbdat): + header = [] + footer = [] + serial = [] + symbol = [] + x = [] + y = [] + z = [] + type = [] + resid = [] + resname = [] + charge = [] + with open(mol2file, 'r') as f: + for i in range(1,9): + header.append(next(f).strip()) + for line in range(1,int(header[2].split()[0])+1): + arr = next(f).split() + serial.append(arr[0]) + symbol.append(arr[1]) + x.append(arr[2]) + y.append(arr[3]) + z.append(arr[4]) + type.append(arr[5]) + resid.append(arr[6]) + resname.append(arr[7]) + for line in f: + footer.append(line.strip()) + with open(dftbdat,'r') as f: + for line in f: + if 'MULLIKEN' in line: + next(f) + for i in range(1,int(header[2].split()[0])+1): + arr = next(f).split() + charge.append(arr[2]) + + fname = mol2file.split(".")[0] + with open("{}_mod.mol2".format(fname),'w') as f: + for line in header[0:4]: + print(line,file=f) + print("DFTBCharge",file=f) + print(""" + + @ATOM""",file=f) + for serial, symbol, x, y, z, type, resid, resname, charge in zip(serial, symbol, x, y, z, type, resid, resname, charge): + print(" {} {} {} {} {} {} {} {} {}".format(serial, symbol, x, y, z, type, resid, resname, charge), file=f) + for line in footer: + print(line, file=f) +def make_solution(terlarut,c_terlarut,pelarut,c_pelarut,N_pelarut,persen_terlarut,persen_pelarut,cation, temperature,pressure,packmol,charge_type,lapang,generate_dftbinp,prod): + + if temperature: + print (f'Suhu: {temperature:12.4f} K') + +# Penyiapan box molekul + terlarut = terlarut.split(",") + c_terlarut = c_terlarut.split(",") + c_terlarut = dict(zip(terlarut,c_terlarut)) + for i in terlarut: + os.chdir('{}'.format(i)) + if charge_type == 'dftb': + os.system("obabel cmmd.xyz -O {}.pdb".format(i)) + else: + os.system("rm geom.xyz") + os.system("rm cmmd_trj.xyz") + os.system("obabel *.xyz -O {}.pdb".format(i)) + with open('{}.pdb'.format(i),'r') as f: + fdata = f.read() + fdata = fdata.replace('UNL','{}'.format((i[0]+i[1]+i[-1]).upper())) + fdata = fdata.replace('CONECT', '#CONECT') + with open('{}.pdb'.format(i),'w') as f: + f.write(fdata) + + + if opt.charge_type == 'dftb': + charge_type='gas' + os.system("antechamber -j 5 -at gaff -dr no -i {}.pdb -fi pdb -o {}.mol2 -fo mol2 -c {} -s 2 -nc {}".format(i,i,charge_type,float(c_terlarut[i]))) + chargeparm("{}.mol2".format(i), "dftb.dat") + else: + os.system("antechamber -j 5 -at gaff -dr no -i {}.pdb -fi pdb -o {}.mol2 -fo mol2 -c {} -s 2 -nc {}".format(i,i,charge_type,float(c_terlarut[i]))) + os.system("cp {}.mol2 {}_mod.mol2".format(i,i)) + os.system("parmchk2 -i {}_mod.mol2 -f mol2 -o {}.frcmod".format(i,i)) + with open("tleap.in", 'w') as fout: + print(""" + source leaprc.gaff + {} = loadmol2 {}_mod.mol2 + loadamberparams {}.frcmod + check {} + saveoff {} {}.lib + saveamberparm {} {}.parmtop {}.inpcrd + savepdb {} {}_gaff.pdb + quit + """.format((i[0]+i[1]+i[-1]).upper(), i, i, (i[0]+i[1]+i[-1]).upper(),(i[0]+i[1]+i[-1]).upper(),(i[0]+i[1]+i[-1]).upper(),(i[0]+i[1]+i[-1]).upper(),(i[0]+i[1]+i[-1]).upper(),(i[0]+i[1]+i[-1]).upper(),(i[0]+i[1]+i[-1]).upper(),(i[0]+i[1]+i[-1]).upper()), file=fout) + os.system("tleap -f tleap.in") + os.chdir('../') + os.chdir('{}'.format(pelarut)) + +# Penyiapan molekul pelarut menggunakan GAFF +# Memanggil antechamber untuk membuatkan file mol2 yang mengandung informasi muatan bersih atom + + if charge_type == 'dftb': + os.system("obabel cmmd.xyz -O {}.pdb".format(pelarut)) + else: + os.system("rm geom.xyz") + os.system("rm cmmd_trj.xyz") + os.system("obabel *.xyz -O {}.pdb".format(pelarut)) + with open('{}.pdb'.format(pelarut),'r') as f: + fdata = f.read() + fdata = fdata.replace('UNL','SLV') + fdata = fdata.replace('HOH','SLV') + fdata = fdata.replace('CONECT', '#CONECT') + with open('{}.pdb'.format(pelarut),'w') as f: + f.write(fdata) + + if opt.charge_type == 'dftb': + charge_type='gas' + os.system("antechamber -j 5 -at gaff -dr no -i {}.pdb -fi pdb -o {}.mol2 -fo mol2 -c {} -s 2 -nc {}".format(pelarut,pelarut,charge_type,c_pelarut)) + chargeparm("{}.mol2".format(pelarut), "dftb.dat") +# Mengidentifikasi parameter yang tidak terdefinisikan dalam GAFF + else: + os.system("antechamber -j 5 -at gaff -dr no -i {}.pdb -fi pdb -o {}.mol2 -fo mol2 -c {} -s 2 -nc {}".format(pelarut,pelarut,charge_type,c_pelarut)) + os.system("cp {}.mol2 {}_mod.mol2".format(pelarut,pelarut)) + + os.system("parmchk2 -i {}_mod.mol2 -f mol2 -o {}.frcmod".format(pelarut,pelarut)) + + with open("tleap.in", 'w') as fout: + print(""" + source leaprc.gaff + SLV = loadmol2 {}_mod.mol2 + loadamberparams {}.frcmod + check SLV + saveoff SLV {}.lib + saveamberparm SLV {}.parmtop {}.inpcrd + savepdb SLV {}_gaff.pdb + quit + """.format(pelarut,pelarut,pelarut,pelarut,pelarut,pelarut), file=fout) + os.system("tleap -f tleap.in") + + if cation != 'none': + os.system("mkdir ../{}".format(cation)) + os.chdir('../{}'.format(cation)) + with open('{}.mol2'.format(cation),'w') as f: + print("""@MOLECULE +ION + 1 0 0 0 0 +SMALL +GASTEIGER + +@ATOM + 1 {}+ 0.0000 0.0000 0.0000 {}+ 1 ion 1.0000 +@BOND + """.format(cation,cation),file=f) + +# Penyiapan box + os.chdir('../') + + with open ("{}/cmmd.xyz".format(pelarut), 'r') as f: + elements = [] + Mr_pelarut = 0 + next(f) + next(f) + for line in f: + arr = line.split() + elements.append(arr[0]) + for ele in elements: + Mr_pelarut += float(mass(ele)) + Mr_terlarut = [] + for i in terlarut: + ele_terlarut = [] + Mr_t = 0 + with open("{}/cmmd.xyz".format(i), 'r') as f: + next(f) + next(f) + for line in f: + arr = line.split() + ele_terlarut.append(arr[0]) + for ele in ele_terlarut: + Mr_t += float(mass(ele)) + Mr_terlarut.append(Mr_t) + + Mr_terlarut = dict(zip(terlarut,Mr_terlarut)) + + m_pelarut = N_pelarut*(Mr_pelarut/N_A) # dalam g + + m_larutan = m_pelarut/persen_pelarut*100 + persen_terlarut = persen_terlarut.split(",") + persen_terlarut = dict(zip(terlarut, persen_terlarut)) + N_terlarut = [] + for i in terlarut: + N = round((float(persen_terlarut[i])/100)*m_larutan/Mr_terlarut[i]*N_A) + N_terlarut.append(N) + N_terlarut = dict(zip(terlarut,N_terlarut)) + V_box = m_larutan # Dalam satuan cm3 +# Panjang rusuk kubus dalam satuan cm: + box_size = V_box**(1/3) +# Panjang rusuk kubus dalam satuan Angstroem: + cmToAng = 1e8 + box_size = box_size * cmToAng + lapang +# Hentikan perhitungan jika ukuran kubus terlalu kecil + half_box = min(1.0, box_size/20.0-0.1) + print(half_box) + + def cmmde_solution(): + cwd = os.path.abspath(os.curdir) + print('Membuat sistem larutan menggunakan PACKMOL') + os.makedirs('SistemLarutan', exist_ok=True) + os.chdir('SistemLarutan') + + + with open('packmol.inp', 'w') as fout: + print("""tolerance 2.5 +filetype pdb +output system_init.pdb + +structure ../{}/{}_gaff.pdb + number {} + inside cube -{} -{} -{} {} + resnumbers 3 + end structure""".format(pelarut, pelarut, N_pelarut, box_size/2.0, box_size/2.0, box_size/2.0, box_size), file=fout) + for i in terlarut: + print("""structure ../{}/{}_gaff.pdb + number {} + inside cube -{} -{} -{} {} + resnumbers 3 + end structure""".format(i,(i[0]+i[1]+i[-1]).upper(),N_terlarut[i],box_size/2.0, box_size/2.0, box_size/2.0, box_size), file=fout) + print('='*80) + + with open ('tleap.in', 'w') as fout: + print("""source leaprc.gaff +loadamberparams /home/adit/miniconda3/dat/leap/parm/frcmod.ions1lm_iod""", file=fout) + for i in terlarut: + print("""loadoff ../{}/{}.lib +loadamberparams ../{}/{}.frcmod""".format(i,(i[0]+i[1]+i[-1]).upper(),i,i),file=fout) + print("""loadoff ../{}/{}.lib +loadamberparams ../{}/{}.frcmod +SYSTEM = loadpdb system_init.pdb""".format(pelarut,pelarut,pelarut,pelarut),file=fout) + if cation != 'none': + print("""ION = loadmol2 ../{}/{}.mol2 +addions SYSTEM ION 0""".format(cation,cation),file=fout) + print("""list +saveamberparm SYSTEM system.prmtop system.inpcrd +savepdb SYSTEM system.pdb +quit""",file=fout) + + + with open('packmol.inp', 'r') as f: + print(f.read()) + print('='*80) + + os.system("{} < packmol.inp".format(packmol)) + + + os.system("tleap -f tleap.in") + os.system("acpype -p system.prmtop -x system.inpcrd") + + gmxscript.editconf( + f = "system.pdb", + box = [box_size/10.0, box_size/10.0, box_size/10.0], + bt = "cubic", + o = "system_box.pdb" + ) + + # Menuliskan semua input file yang dibutuhkan, meliputi simulasi NVE, NVT, dan NPT + nequil = opt.nequil + nprod = opt.nprod + + with open('minim.mdp', 'w') as f: + print(minim_mdp.format(half_box, half_box), file=f) + with open('nve.mdp', 'w') as f: + print(nve_mdp.format(nequil,half_box,half_box), file=f) + with open('nvt.mdp', 'w') as f: + print(nvt_mdp.format(nequil,half_box, half_box,temperature,temperature), file=f) + with open('npt.mdp', 'w') as f: + print(npt_mdp.format(nequil,half_box, half_box,temperature,pressure), file=f) + + gmxscript.grompp(f="minim.mdp", c="system_box.pdb", o="mini.tpr", p="system_GMX.top", maxwarn=2) + gmxscript.mdrun(deffnm="mini",ntmpi=1) + gmxscript.select(f="mini.trr", s="mini.tpr", on="mini", select="System") + gmxscript.grompp(f="nve.mdp", c="mini.gro", p="system_GMX.top", o="nve.tpr",maxwarn=2) + gmxscript.mdrun(deffnm="nve", v=True, ntmpi=1) + gmxscript.grompp(f="nvt.mdp", c="nve.gro", p="system_GMX.top", o="nvt.tpr",maxwarn=2) + gmxscript.mdrun(deffnm="nvt", v=True, ntmpi=1) + gmxscript.grompp(f="npt.mdp", c="nvt.gro", p="system_GMX.top", t="nvt.cpt",o="npt.tpr",maxwarn=2) + gmxscript.mdrun(deffnm="npt", v=True, ntmpi=1) + + if prod == 'npt': + with open('nptp.mdp', 'w') as f: + print(nptp_mdp.format(nprod,opt.dt/2000,half_box,half_box,temperature,pressure), file=f) + gmxscript.grompp(f="nptp.mdp", c="npt.gro", p="system_GMX.top", o="nptp.tpr",maxwarn=2) + gmxscript.mdrun(deffnm="nptp", v=True, ntmpi=1) + gmxscript.trjconv(f="nptp.trr", s="nptp.tpr", n="mini.ndx", o="finalsystem.pdb") + print("Melakukan perhitungan MSD untuk pelarut") + os.system("""gmx select -f nptp.gro -s nptp.tpr -on SLV.ndx -select "(resname SLV)" """) + os.system("gmx msd -f nptp.trr -s nptp.tpr -n SLV.ndx -o msd_SLV.xvg") + print("Melakukan perhitungan MSD untuk terlarut, masukkan masing-masing terlarut") + for i in terlarut: + os.system("""gmx select -f nptp.gro -s nptp.tpr -on {}.ndx -select "(resname {})" """.format((i[0]+i[1]+i[-1]).upper(),(i[0]+i[1]+i[-1]).upper())) + os.system("gmx msd -f nptp.trr -s nptp.tpr -n {}.ndx -o msd_{}.xvg".format((i[0]+i[1]+i[-1]).upper(),(i[0]+i[1]+i[-1]).upper())) + + if prod == 'nvt': + with open('nvtp.mdp', 'w') as f: + print(nvtp_mdp.format(nprod,opt.dt/2000,half_box,half_box,temperature), file=f) + gmxscript.grompp(f="nvtp.mdp", c="npt.gro", p="system_GMX.top", o="nvtp.tpr",maxwarn=2) + gmxscript.mdrun(deffnm="nvtp", v=True, ntmpi=1) + gmxscript.trjconv(f="nvtp.trr", s="nvtp.tpr", n="mini.ndx", o="finalsystem.pdb") + print("Melakukan perhitungan MSD untuk pelarut") + os.system("""gmx select -f nvtp.gro -s nvtp.tpr -on SLV.ndx -select "(resname SLV)" """) + os.system("gmx msd -f nvtp.trr -s nvtp.tpr -n SLV.ndx -o msd_SLV.xvg") + print("Melakukan perhitungan MSD untuk terlarut, masukkan masing-masing terlarut") + for i in terlarut: + os.system("""gmx select -f nvtp.gro -s nvtp.tpr -on {}.ndx -select "(resname {})" """.format((i[0]+i[1]+i[-1]).upper(),(i[0]+i[1]+i[-1]).upper())) + os.system("gmx msd -f nvtp.trr -s nvtp.tpr -n {}.ndx -o msd_{}.xvg".format((i[0]+i[1]+i[-1]).upper(),(i[0]+i[1]+i[-1]).upper())) + if prod == 'nve': + with open('nvep.mdp', 'w') as f: + print(nvep_mdp.format(nprod,opt.dt/2000,half_box,half_box), file=f) + gmxscript.grompp(f="nvep.mdp", c="npt.gro", p="system_GMX.top", o="nvep.tpr",maxwarn=2) + gmxscript.mdrun(deffnm="nvep", v=True, ntmpi=1) + gmxscript.trjconv(f="nvep.trr", s="nvep.tpr", n="mini.ndx", o="finalsystem.pdb") + print("Melakukan perhitungan MSD untuk pelarut") + os.system("""gmx select -f nvep.gro -s nvep.tpr -on SLV.ndx -select "(resname SLV)" """) + os.system("gmx msd -f nvep.trr -s nvep.tpr -n SLV.ndx -o msd_SLV.xvg") + print("Melakukan perhitungan MSD untuk terlarut, masukkan masing-masing terlarut") + for i in terlarut: + os.system("""gmx select -f nvep.gro -s nvep.tpr -on {}.ndx -select "(resname {})" """.format((i[0]+i[1]+i[-1]).upper(),(i[0]+i[1]+i[-1]).upper())) + os.system("gmx msd -f nvep.trr -s nvep.tpr -n {}.ndx -o msd_{}.xvg".format((i[0]+i[1]+i[-1]).upper(),(i[0]+i[1]+i[-1]).upper())) + + if generate_dftbinp != 'false': + os.system("obabel finalsystem.pdb -O finalsystem.xyz") + with open('finalsystem.xyz', 'r') as f: + fdata = f.read() + fdata = fdata.replace('*','{}'.format(opt.cation)) + with open('finalsystem.pdb', 'r') as f: + tv1 = 0 + tv2 = 0 + tv3 = 0 + for line in f: + if 'CRYST' in line: + arr = line.split() + tv1 += float(arr[1]) + tv2 += float(arr[2]) + tv3 += float(arr[3]) + break + with open('finalsystem.xyz'.format(terlarut),'w') as fout: + fout.write(fdata) + print("TV {} 0.00 0.00".format(tv1),file=fout) + print("TV 0.00 {} 0.00".format(tv2), file=fout) + print("TV 0.00 0.00 {}".format(tv3), file=fout) + + os.chdir(cwd) + + shutil.rmtree('SistemLarutan', ignore_errors=True) + cmmde_solution() +# Eksekusi simulasi +make_solution(opt.terlarut,opt.c_terlarut,opt.pelarut,opt.c_pelarut,opt.NumPelarut,opt.persen_terlarut,opt.persen_pelarut,opt.cation,opt.temperature,opt.pressure,opt.packmol,opt.charge_type,opt.lapang,opt.generate_dftbinp,opt.production) diff --git a/lib/cmmde_spacegroup.py b/lib/cmmde_spacegroup.py new file mode 100644 index 0000000..57f17e2 --- /dev/null +++ b/lib/cmmde_spacegroup.py @@ -0,0 +1,5 @@ +import warnings +from ase.spacegroup import Spacegroup, crystal +__all__ = ['Spacegroup', 'crystal'] + +warnings.warn('Moved to ase.spacegroup') diff --git a/lib/cmmde_stress.py b/lib/cmmde_stress.py new file mode 100644 index 0000000..46cac90 --- /dev/null +++ b/lib/cmmde_stress.py @@ -0,0 +1,60 @@ +import numpy as np + + +# The indices of the full stiffness matrix of (orthorhombic) interest +voigt_notation = [(0, 0), (1, 1), (2, 2), (1, 2), (0, 2), (0, 1)] + + +def full_3x3_to_voigt_6_index(i, j): + if i == j: + return i + return 6 - i - j + + +def voigt_6_to_full_3x3_strain(strain_vector): + """ + Form a 3x3 strain matrix from a 6 component vector in Voigt notation + """ + e1, e2, e3, e4, e5, e6 = np.transpose(strain_vector) + return np.transpose([[1.0 + e1, 0.5 * e6, 0.5 * e5], + [0.5 * e6, 1.0 + e2, 0.5 * e4], + [0.5 * e5, 0.5 * e4, 1.0 + e3]]) + + +def voigt_6_to_full_3x3_stress(stress_vector): + """ + Form a 3x3 stress matrix from a 6 component vector in Voigt notation + """ + s1, s2, s3, s4, s5, s6 = np.transpose(stress_vector) + return np.transpose([[s1, s6, s5], + [s6, s2, s4], + [s5, s4, s3]]) + + +def full_3x3_to_voigt_6_strain(strain_matrix): + """ + Form a 6 component strain vector in Voigt notation from a 3x3 matrix + """ + strain_matrix = np.asarray(strain_matrix) + return np.transpose([strain_matrix[..., 0, 0] - 1.0, + strain_matrix[..., 1, 1] - 1.0, + strain_matrix[..., 2, 2] - 1.0, + strain_matrix[..., 1, 2] + strain_matrix[..., 2, 1], + strain_matrix[..., 0, 2] + strain_matrix[..., 2, 0], + strain_matrix[..., 0, 1] + strain_matrix[..., 1, 0]]) + + +def full_3x3_to_voigt_6_stress(stress_matrix): + """ + Form a 6 component stress vector in Voigt notation from a 3x3 matrix + """ + stress_matrix = np.asarray(stress_matrix) + return np.transpose([stress_matrix[..., 0, 0], + stress_matrix[..., 1, 1], + stress_matrix[..., 2, 2], + (stress_matrix[..., 1, 2] + + stress_matrix[..., 1, 2]) / 2, + (stress_matrix[..., 0, 2] + + stress_matrix[..., 0, 2]) / 2, + (stress_matrix[..., 0, 1] + + stress_matrix[..., 0, 1]) / 2]) diff --git a/lib/cmmde_surface.py b/lib/cmmde_surface.py new file mode 100644 index 0000000..2035219 --- /dev/null +++ b/lib/cmmde_surface.py @@ -0,0 +1,112 @@ +from math import gcd +import numpy as np +from numpy.linalg import norm, solve + +from cmmde_bulk import bulk + +def surface(lattice, indices, layers, vacuum=None, tol=1e-10, periodic=False): + """Create surface from a given lattice and Miller indices. + + lattice: Atoms object or str + Bulk lattice structure of alloy or pure metal. Note that the + unit-cell must be the conventional cell - not the primitive cell. + One can also give the chemical symbol as a string, in which case the + correct bulk lattice will be generated automatically. + indices: sequence of three int + Surface normal in Miller indices (h,k,l). + layers: int + Number of equivalent layers of the slab. + vacuum: float + Amount of vacuum added on both sides of the slab. + periodic: bool + Whether the surface is periodic in the normal to the surface + """ + + indices = np.asarray(indices) + + if indices.shape != (3,) or not indices.any() or indices.dtype != int: + raise ValueError('%s is an invalid surface type' % indices) + + if isinstance(lattice, str): + lattice = bulk(lattice, cubic=True) + + h, k, l = indices + h0, k0, l0 = (indices == 0) + + if h0 and k0 or h0 and l0 or k0 and l0: # if two indices are zero + if not h0: + c1, c2, c3 = [(0, 1, 0), (0, 0, 1), (1, 0, 0)] + if not k0: + c1, c2, c3 = [(0, 0, 1), (1, 0, 0), (0, 1, 0)] + if not l0: + c1, c2, c3 = [(1, 0, 0), (0, 1, 0), (0, 0, 1)] + else: + p, q = ext_gcd(k, l) + a1, a2, a3 = lattice.cell + + # constants describing the dot product of basis c1 and c2: + # dot(c1,c2) = k1+i*k2, i in Z + k1 = np.dot(p * (k * a1 - h * a2) + q * (l * a1 - h * a3), + l * a2 - k * a3) + k2 = np.dot(l * (k * a1 - h * a2) - k * (l * a1 - h * a3), + l * a2 - k * a3) + + if abs(k2) > tol: + i = -int(round(k1 / k2)) # i corresponding to the optimal basis + p, q = p + i * l, q - i * k + + a, b = ext_gcd(p * k + q * l, h) + + c1 = (p * k + q * l, -p * h, -q * h) + c2 = np.array((0, l, -k)) // abs(gcd(l, k)) + c3 = (b, a * p, a * q) + + surf = build(lattice, np.array([c1, c2, c3]), layers, tol, periodic) + if vacuum is not None: + surf.center(vacuum=vacuum, axis=2) + return surf + + +def build(lattice, basis, layers, tol, periodic): + surf = lattice.copy() + scaled = solve(basis.T, surf.get_scaled_positions().T).T + scaled -= np.floor(scaled + tol) + surf.set_scaled_positions(scaled) + surf.set_cell(np.dot(basis, surf.cell), scale_atoms=True) + surf *= (1, 1, layers) + + a1, a2, a3 = surf.cell + surf.set_cell([a1, a2, + np.cross(a1, a2) * np.dot(a3, np.cross(a1, a2)) / + norm(np.cross(a1, a2))**2]) + + # Change unit cell to have the x-axis parallel with a surface vector + # and z perpendicular to the surface: + a1, a2, a3 = surf.cell + surf.set_cell([(norm(a1), 0, 0), + (np.dot(a1, a2) / norm(a1), + np.sqrt(norm(a2)**2 - (np.dot(a1, a2) / norm(a1))**2), 0), + (0, 0, norm(a3))], + scale_atoms=True) + + surf.pbc = (True, True, periodic) + + # Move atoms into the unit cell: + scaled = surf.get_scaled_positions() + scaled[:, :2] %= 1 + surf.set_scaled_positions(scaled) + + if not periodic: + surf.cell[2] = 0.0 + + return surf + + +def ext_gcd(a, b): + if b == 0: + return 1, 0 + elif a % b == 0: + return 0, 1 + else: + x, y = ext_gcd(b, a % b) + return y, x - y * (a // b) diff --git a/lib/cmmde_surface_with_termination.py b/lib/cmmde_surface_with_termination.py new file mode 100644 index 0000000..79070d9 --- /dev/null +++ b/lib/cmmde_surface_with_termination.py @@ -0,0 +1,148 @@ +import numpy as np +from ase.build.general_surface import surface +from ase.geometry import get_layers +from ase.symbols import string2symbols + + +def surfaces_with_termination(lattice, indices, layers, vacuum=None, tol=1e-10, + termination=None, return_all=False, verbose=False): + """Create surface from a given lattice and Miller indices with a given + termination + + Parameters + ========== + lattice: Atoms object or str + Bulk lattice structure of alloy or pure metal. Note that the + unit-cell must be the conventional cell - not the primitive cell. + One can also give the chemical symbol as a string, in which case the + correct bulk lattice will be generated automatically. + indices: sequence of three int + Surface normal in Miller indices (h,k,l). + layers: int + Number of equivalent layers of the slab. (not the same as the layers + you choose from for terminations) + vacuum: float + Amount of vacuum added on both sides of the slab. + termination: str + the atoms you wish to be in the top layer. There may be many such + terminations, this function returns all terminations with the same + atomic composition. + e.g. 'O' will return oxygen terminated surfaces. + e.g.'TiO' will return surfaces terminated with layers containing both O + and Ti + Returns: + return_surfs: List + a list of surfaces that match the specifications given + + """ + lats = translate_lattice(lattice, indices) + return_surfs = [] + check = [] + check2 = [] + for item in lats: + too_similar = False + surf = surface(item, indices, layers, vacuum=vacuum, tol=tol) + surf.wrap(pbc=[True] * 3) # standardize slabs + + positions = surf.get_scaled_positions().flatten() + for i, value in enumerate(positions): + if value >= 1 - tol: # move things closer to zero within tol + positions[i] -= 1 + surf.set_scaled_positions(np.reshape(positions, (len(surf), 3))) + #rep = find_z_layers(surf) + z_layers, hs = get_layers(surf, (0, 0, 1)) # just z layers matter + # get the indicies of the atoms in the highest layer + top_layer = [i for i, val in enumerate(z_layers == max(z_layers)) if val] + + if termination is not None: + comp = [surf.get_chemical_symbols()[a] for a in top_layer] + term = string2symbols(termination) + # list atoms in top layer and not in requested termination + check = [a for a in comp if a not in term] + # list of atoms in requested termination and not in top layer + check2 = [a for a in term if a not in comp] + if len(return_surfs) > 0: + pos_diff = [a.get_positions() - surf.get_positions() + for a in return_surfs] + for i, su in enumerate(pos_diff): + similarity_test = su.flatten() < tol * 1000 + if similarity_test.all(): + # checks if surface is too similar to another surface + too_similar = True + if too_similar: + continue + if return_all is True: + pass + elif check != [] or check2 != []: + continue + return_surfs.append(surf) + return return_surfs + + +def translate_lattice(lattice, indices, tol=10**-3): + """translates a bulk unit cell along a normal vector given by the a set of + miller indices to the next symetric position. This is used to control the + termination of the surface in the smart_surface command + Parameters: + ========== + lattice: Atoms object + atoms object of the bulk unit cell + indices: 1x3 list,tuple, or numpy array + the miller indices you wish to cut along. + returns: + lattice_list: list of Atoms objects + a list of all the different translations of the unit cell that will + yield different terminations of a surface cut along the miller + indices provided. + """ + lattice_list = [] + cell = lattice.get_cell() + pt = [0, 0, 0] + h, k, l = indices + millers = list(indices) + for index, item in enumerate(millers): + if item == 0: + millers[index] = 10**9 # make zeros large numbers + elif pt == [0, 0, 0]: # for numerical stability + pt = list(cell[index] / float(item) / np.linalg.norm(cell[index])) + h1, k1, l1 = millers + N = np.array(cell[0] / h1 + cell[1] / k1 + cell[2] / l1) + n = N / np.linalg.norm(N) # making a unit vector normal to cut plane + # finding distance from cut plan vector + d = [np.round(np.dot(n, (a - pt)) * n, 5) for + a in lattice.get_scaled_positions()] + duplicates = [] + for i, item in enumerate(d): + g = [True for a in d[i + 1:] if np.linalg.norm(a - item) < tol] + if g != []: + duplicates.append(i) + duplicates.reverse() + for i in duplicates: + del d[i] + # put distance to the plane at the end of the array + for i, item in enumerate(d): + d[i] = np.append(item, + np.dot(n, (lattice.get_scaled_positions()[i] - pt))) + d = np.array(d) + d = d[d[:, 3].argsort()] # sort by distance to the plane + d = [a[:3] for a in d] # remove distance + d = list(d) # make it a list again + for i in d: + """ + The above method gives you the boundries of between terminations that + will allow you to build a complete set of terminations. However, it + does not return all the boundries. Thus you must check both above and + below the boundary, and not stray too far from the boundary. If you move + too far away, you risk hitting another boundary you did not find. + """ + lattice1 = lattice.copy() + displacement = (h * cell[0] + k * cell[1] + l * cell[2]) \ + * (i + 10 ** -8) + lattice1.positions -= displacement + lattice_list.append(lattice1) + lattice1 = lattice.copy() + displacement = (h * cell[0] + k * cell[1] + l * cell[2]) \ + * (i - 10 ** -8) + lattice1.positions -= displacement + lattice_list.append(lattice1) + return lattice_list diff --git a/lib/cmmde_symbols.py b/lib/cmmde_symbols.py new file mode 100644 index 0000000..441dbdb --- /dev/null +++ b/lib/cmmde_symbols.py @@ -0,0 +1,179 @@ +from typing import List, Sequence, Set, Dict, Union, Iterator +import warnings +import collections.abc + +import numpy as np + +from ase.data import atomic_numbers, chemical_symbols +from ase.formula import Formula + + +def string2symbols(s: str) -> List[str]: + """Convert string to list of chemical symbols.""" + return list(Formula(s)) + + +def symbols2numbers(symbols) -> List[int]: + if isinstance(symbols, str): + symbols = string2symbols(symbols) + numbers = [] + for s in symbols: + if isinstance(s, str): + numbers.append(atomic_numbers[s]) + else: + numbers.append(int(s)) + return numbers + + +class Symbols(collections.abc.Sequence): + """A sequence of chemical symbols. + + ``atoms.symbols`` is a :class:`ase.symbols.Symbols` object. This + object works like an editable view of ``atoms.numbers``, except + its elements are manipulated as strings. + + Examples: + + >>> from ase.build import molecule + >>> atoms = molecule('CH3CH2OH') + >>> atoms.symbols + Symbols('C2OH6') + >>> atoms.symbols[:3] + Symbols('C2O') + >>> atoms.symbols == 'H' + array([False, False, False, True, True, True, True, True, True], dtype=bool) + >>> atoms.symbols[-3:] = 'Pu' + >>> atoms.symbols + Symbols('C2OH3Pu3') + >>> atoms.symbols[3:6] = 'Mo2U' + >>> atoms.symbols + Symbols('C2OMo2UPu3') + >>> atoms.symbols.formula + Formula('C2OMo2UPu3') + + The :class:`ase.formula.Formula` object is useful for extended + formatting options and analysis. + + """ + def __init__(self, numbers) -> None: + self.numbers = np.asarray(numbers, int) + + @classmethod + def fromsymbols(cls, symbols) -> 'Symbols': + numbers = symbols2numbers(symbols) + return cls(np.array(numbers)) + + @property + def formula(self) -> Formula: + """Formula object.""" + string = Formula.from_list(self).format('reduce') + return Formula(string) + + def __getitem__(self, key) -> Union['Symbols', str]: + num = self.numbers[key] + if np.isscalar(num): + return chemical_symbols[num] + return Symbols(num) + + def __iter__(self) -> Iterator[str]: + for num in self.numbers: + yield chemical_symbols[num] + + def __setitem__(self, key, value) -> None: + numbers = symbols2numbers(value) + if len(numbers) == 1: + self.numbers[key] = numbers[0] + else: + self.numbers[key] = numbers + + def __len__(self) -> int: + return len(self.numbers) + + def __str__(self) -> str: + return self.get_chemical_formula('reduce') + + def __repr__(self) -> str: + return 'Symbols(\'{}\')'.format(self) + + def __eq__(self, obj) -> bool: + if not hasattr(obj, '__len__'): + return False + + try: + symbols = Symbols.fromsymbols(obj) + except Exception: + # Typically this would happen if obj cannot be converged to + # atomic numbers. + return False + return self.numbers == symbols.numbers + + def get_chemical_formula( + self, + mode: str = 'hill', + empirical: bool = False, + ) -> str: + """Get chemical formula. + + See documentation of ase.atoms.Atoms.get_chemical_formula().""" + # XXX Delegate the work to the Formula object! + if mode in ('reduce', 'all') and empirical: + warnings.warn("Empirical chemical formula not available " + "for mode '{}'".format(mode)) + + if len(self) == 0: + return '' + + numbers = self.numbers + + if mode == 'reduce': + n = len(numbers) + changes = np.concatenate(([0], np.arange(1, n)[numbers[1:] != + numbers[:-1]])) + symbols = [chemical_symbols[e] for e in numbers[changes]] + counts = np.append(changes[1:], n) - changes + + tokens = [] + for s, c in zip(symbols, counts): + tokens.append(s) + if c > 1: + tokens.append(str(c)) + formula = ''.join(tokens) + elif mode == 'all': + formula = ''.join([chemical_symbols[n] for n in numbers]) + else: + symbols = [chemical_symbols[Z] for Z in numbers] + f = Formula('', _tree=[(symbols, 1)]) + if empirical: + f, _ = f.reduce() + if mode in {'hill', 'metal'}: + formula = f.format(mode) + else: + raise ValueError( + "Use mode = 'all', 'reduce', 'hill' or 'metal'.") + + return formula + + def search(self, symbols) -> Sequence[int]: + """Return the indices of elements with given symbol or symbols.""" + numbers = set(symbols2numbers(symbols)) + indices = [i for i, number in enumerate(self.numbers) + if number in numbers] + return np.array(indices, int) + + def species(self) -> Set[str]: + """Return unique symbols as a set.""" + return set(self) + + def indices(self) -> Dict[str, Sequence[int]]: + """Return dictionary mapping each unique symbol to indices. + + >>> from ase.build import molecule + >>> atoms = molecule('CH3CH2OH') + >>> atoms.symbols.indices() + {'C': array([0, 1]), 'O': array([2]), 'H': array([3, 4, 5, 6, 7, 8])} + + """ + dct: Dict[str, List[int]] = {} + for i, symbol in enumerate(self): + dct.setdefault(symbol, []).append(i) + return {key: np.array(value, int) for key, value in dct.items()} diff --git a/lib/cmmde_tetragonal.py b/lib/cmmde_tetragonal.py new file mode 100644 index 0000000..c2a79be --- /dev/null +++ b/lib/cmmde_tetragonal.py @@ -0,0 +1,46 @@ +"""Function-like objects creating tetragonal lattices. + +The following lattice creators are defined: + SimleTetragonal + CenteredTetragonal +""" + +from ase.lattice.orthorhombic import (SimpleOrthorhombicFactory, + BodyCenteredOrthorhombicFactory) + + +class _Tetragonalize: + "A mixin class for implementing tetragonal crystals as orthorhombic ones." + + # The name of the crystal structure in ChemicalElements + xtal_name = "tetragonal" + + def make_crystal_basis(self): + lattice = self.latticeconstant + if isinstance(lattice, type({})): + lattice['b/a'] = 1.0 + else: + if len(lattice) == 2: + lattice = (lattice[0], lattice[0], lattice[1]) + else: + raise ValueError( + 'Improper lattice constants for tetragonal crystal.') + self.latticeconstant = lattice + self.orthobase.make_crystal_basis(self) + + +class SimpleTetragonalFactory(_Tetragonalize, SimpleOrthorhombicFactory): + "A factory for creating simple tetragonal lattices." + orthobase = SimpleOrthorhombicFactory + + +SimpleTetragonal = SimpleTetragonalFactory() + + +class CenteredTetragonalFactory(_Tetragonalize, + BodyCenteredOrthorhombicFactory): + "A factory for creating centered tetragonal lattices." + orthobase = BodyCenteredOrthorhombicFactory + + +CenteredTetragonal = CenteredTetragonalFactory() diff --git a/lib/cmmde_tetrahedron.py b/lib/cmmde_tetrahedron.py new file mode 100644 index 0000000..b47cf39 --- /dev/null +++ b/lib/cmmde_tetrahedron.py @@ -0,0 +1,9 @@ +def Tetrahedron(element): + with open('{}_tetrahedron.xyz'.format(element),'w') as f: + print("""4 + +{} -1.97198893029705 0.52869350703018 -0.01999480282656 +{} -1.88609335015628 2.89785563439104 0.21239667365365 +{} -0.64863258875857 1.82514619388775 -1.51740948337694 +{} -3.02558513078810 1.92320466469102 -1.63849238745014""".format(element,element,element,element),file=f) + return diff --git a/lib/cmmde_tools.py b/lib/cmmde_tools.py new file mode 100644 index 0000000..a1a8261 --- /dev/null +++ b/lib/cmmde_tools.py @@ -0,0 +1,656 @@ +import numpy as np + + +def cut(atoms, a=(1, 0, 0), b=(0, 1, 0), c=None, clength=None, + origo=(0, 0, 0), nlayers=None, extend=1.0, tolerance=0.01, + maxatoms=None): + """Cuts out a cell defined by *a*, *b*, *c* and *origo* from a + sufficiently repeated copy of *atoms*. + + Typically, this function is used to create slabs of different + sizes and orientations. The vectors *a*, *b* and *c* are in scaled + coordinates and defines the returned cell and should normally be + integer-valued in order to end up with a periodic + structure. However, for systems with sub-translations, like fcc, + integer multiples of 1/2 or 1/3 might also make sense for some + directions (and will be treated correctly). + + Parameters: + + atoms: Atoms instance + This should correspond to a repeatable unit cell. + a: int | 3 floats + The a-vector in scaled coordinates of the cell to cut out. If + integer, the a-vector will be the scaled vector from *origo* to the + atom with index *a*. + b: int | 3 floats + The b-vector in scaled coordinates of the cell to cut out. If + integer, the b-vector will be the scaled vector from *origo* to the + atom with index *b*. + c: None | int | 3 floats + The c-vector in scaled coordinates of the cell to cut out. + if integer, the c-vector will be the scaled vector from *origo* to + the atom with index *c*. + If *None* it will be along cross(a, b) converted to real space + and normalised with the cube root of the volume. Note that this + in general is not perpendicular to a and b for non-cubic + systems. For cubic systems however, this is redused to + c = cross(a, b). + clength: None | float + If not None, the length of the c-vector will be fixed to + *clength* Angstroms. Should not be used together with + *nlayers*. + origo: int | 3 floats + Position of origo of the new cell in scaled coordinates. If + integer, the position of the atom with index *origo* is used. + nlayers: None | int + If *nlayers* is not *None*, the returned cell will have + *nlayers* atomic layers in the c-direction. + extend: 1 or 3 floats + The *extend* argument scales the effective cell in which atoms + will be included. It must either be three floats or a single + float scaling all 3 directions. By setting to a value just + above one, e.g. 1.05, it is possible to all the corner and + edge atoms in the returned cell. This will of cause make the + returned cell non-repeatable, but is very useful for + visualisation. + tolerance: float + Determines what is defined as a plane. All atoms within + *tolerance* Angstroms from a given plane will be considered to + belong to that plane. + maxatoms: None | int + This option is used to auto-tune *tolerance* when *nlayers* is + given for high zone axis systems. For high zone axis one + needs to reduce *tolerance* in order to distinguise the atomic + planes, resulting in the more atoms will be added and + eventually MemoryError. A too small *tolerance*, on the other + hand, might result in inproper splitting of atomic planes and + that too few layers are returned. If *maxatoms* is not None, + *tolerance* will automatically be gradually reduced until + *nlayers* atomic layers is obtained, when the number of atoms + exceeds *maxatoms*. + + Example: + + >>> import ase + >>> from ase.spacegroup import crystal + >>> + # Create an aluminium (111) slab with three layers + # + # First an unit cell of Al + >>> a = 4.05 + >>> aluminium = crystal('Al', [(0,0,0)], spacegroup=225, + ... cellpar=[a, a, a, 90, 90, 90]) + >>> + # Then cut out the slab + >>> al111 = cut(aluminium, (1,-1,0), (0,1,-1), nlayers=3) + >>> + # Visualisation of the skutterudite unit cell + # + # Again, create a skutterudite unit cell + >>> a = 9.04 + >>> skutterudite = crystal( + ... ('Co', 'Sb'), + ... basis=[(0.25,0.25,0.25), (0.0, 0.335, 0.158)], + ... spacegroup=204, + ... cellpar=[a, a, a, 90, 90, 90]) + >>> + # Then use *origo* to put 'Co' at the corners and *extend* to + # include all corner and edge atoms. + >>> s = cut(skutterudite, origo=(0.25, 0.25, 0.25), extend=1.01) + >>> ase.view(s) # doctest: +SKIP + """ + atoms = atoms.copy() + cell = atoms.cell + + if isinstance(origo, int): + origo = atoms.get_scaled_positions()[origo] + origo = np.array(origo, dtype=float) + + scaled = (atoms.get_scaled_positions() - origo) % 1.0 + scaled %= 1.0 # needed to ensure that all numbers are *less* than one + atoms.set_scaled_positions(scaled) + + if isinstance(a, int): + a = scaled[a] - origo + if isinstance(b, int): + b = scaled[b] - origo + if isinstance(c, int): + c = scaled[c] - origo + + a = np.array(a, dtype=float) + b = np.array(b, dtype=float) + if c is None: + metric = np.dot(cell, cell.T) + vol = np.sqrt(np.linalg.det(metric)) + h = np.cross(a, b) + H = np.linalg.solve(metric.T, h.T) + c = vol * H / vol**(1. / 3.) + c = np.array(c, dtype=float) + + if nlayers: + # Recursive increase the length of c until we have at least + # *nlayers* atomic layers parallel to the a-b plane + while True: + at = cut(atoms, a, b, c, origo=origo, extend=extend, + tolerance=tolerance) + scaled = at.get_scaled_positions() + d = scaled[:, 2] + keys = np.argsort(d) + ikeys = np.argsort(keys) + tol = tolerance + while True: + mask = np.concatenate(([True], np.diff(d[keys]) > tol)) + tags = np.cumsum(mask)[ikeys] - 1 + levels = d[keys][mask] + if (maxatoms is None or len(at) < maxatoms or + len(levels) > nlayers): + break + tol *= 0.9 + if len(levels) > nlayers: + break + c *= 2 + + at.cell[2] *= levels[nlayers] + return at[tags < nlayers] + + newcell = np.dot(np.array([a, b, c]), cell) + if nlayers is None and clength is not None: + newcell[2, :] *= clength / np.linalg.norm(newcell[2]) + + # Create a new atoms object, repeated and translated such that + # it completely covers the new cell + scorners_newcell = np.array([[0., 0., 0.], [0., 0., 1.], + [0., 1., 0.], [0., 1., 1.], + [1., 0., 0.], [1., 0., 1.], + [1., 1., 0.], [1., 1., 1.]]) + corners = np.dot(scorners_newcell, newcell * extend) + scorners = np.linalg.solve(cell.T, corners.T).T + rep = np.ceil(scorners.ptp(axis=0)).astype('int') + 1 + trans = np.dot(np.floor(scorners.min(axis=0)), cell) + atoms = atoms.repeat(rep) + atoms.translate(trans) + atoms.set_cell(newcell) + + # Mask out atoms outside new cell + stol = 0.1 * tolerance # scaled tolerance, XXX + maskcell = atoms.cell * extend + sp = np.linalg.solve(maskcell.T, (atoms.positions).T).T + mask = np.all(np.logical_and(-stol <= sp, sp < 1 - stol), axis=1) + atoms = atoms[mask] + return atoms + + +class IncompatibleCellError(ValueError): + """Exception raised if stacking fails due to incompatible cells + between *atoms1* and *atoms2*.""" + pass + + +def stack(atoms1, atoms2, axis=2, cell=None, fix=0.5, + maxstrain=0.5, distance=None, reorder=False, + output_strained=False): + """Return a new Atoms instance with *atoms2* stacked on top of + *atoms1* along the given axis. Periodicity in all directions is + ensured. + + The size of the final cell is determined by *cell*, except + that the length alongh *axis* will be the sum of + *atoms1.cell[axis]* and *atoms2.cell[axis]*. If *cell* is None, + it will be interpolated between *atoms1* and *atoms2*, where + *fix* determines their relative weight. Hence, if *fix* equals + zero, the final cell will be determined purely from *atoms1* and + if *fix* equals one, it will be determined purely from + *atoms2*. + + An ase.geometry.IncompatibleCellError exception is raised if the + cells of *atoms1* and *atoms2* are incompatible, e.g. if the far + corner of the unit cell of either *atoms1* or *atoms2* is + displaced more than *maxstrain*. Setting *maxstrain* to None + disables this check. + + If *distance* is not None, the size of the final cell, along the + direction perpendicular to the interface, will be adjusted such + that the distance between the closest atoms in *atoms1* and + *atoms2* will be equal to *distance*. This option uses + scipy.optimize.fmin() and hence require scipy to be installed. + + If *reorder* is True, then the atoms will be reordered such that + all atoms with the same symbol will follow sequencially after each + other, eg: 'Al2MnAl10Fe' -> 'Al12FeMn'. + + If *output_strained* is True, then the strained versions of + *atoms1* and *atoms2* are returned in addition to the stacked + structure. + + Example: + + >>> import ase + >>> from ase.spacegroup import crystal + >>> + # Create an Ag(110)-Si(110) interface with three atomic layers + # on each side. + >>> a_ag = 4.09 + >>> ag = crystal(['Ag'], basis=[(0,0,0)], spacegroup=225, + ... cellpar=[a_ag, a_ag, a_ag, 90., 90., 90.]) + >>> ag110 = cut(ag, (0, 0, 3), (-1.5, 1.5, 0), nlayers=3) + >>> + >>> a_si = 5.43 + >>> si = crystal(['Si'], basis=[(0,0,0)], spacegroup=227, + ... cellpar=[a_si, a_si, a_si, 90., 90., 90.]) + >>> si110 = cut(si, (0, 0, 2), (-1, 1, 0), nlayers=3) + >>> + >>> interface = stack(ag110, si110, maxstrain=1) + >>> ase.view(interface) # doctest: +SKIP + >>> + # Once more, this time adjusted such that the distance between + # the closest Ag and Si atoms will be 2.3 Angstrom (requires scipy). + >>> interface2 = stack(ag110, si110, + ... maxstrain=1, distance=2.3) # doctest:+ELLIPSIS + Optimization terminated successfully. + ... + >>> ase.view(interface2) # doctest: +SKIP + """ + atoms1 = atoms1.copy() + atoms2 = atoms2.copy() + + for atoms in [atoms1, atoms2]: + if not atoms.cell[axis].any(): + atoms.center(vacuum=0.0, axis=axis) + + if (np.sign(np.linalg.det(atoms1.cell)) != + np.sign(np.linalg.det(atoms2.cell))): + raise IncompatibleCellError('Cells of *atoms1* and *atoms2* must have ' + 'same handedness.') + + c1 = np.linalg.norm(atoms1.cell[axis]) + c2 = np.linalg.norm(atoms2.cell[axis]) + if cell is None: + cell1 = atoms1.cell.copy() + cell2 = atoms2.cell.copy() + cell1[axis] /= c1 + cell2[axis] /= c2 + cell = cell1 + fix * (cell2 - cell1) + cell[axis] /= np.linalg.norm(cell[axis]) + cell1 = cell.copy() + cell2 = cell.copy() + cell1[axis] *= c1 + cell2[axis] *= c2 + + if maxstrain: + strain1 = np.sqrt(((cell1 - atoms1.cell).sum(axis=0)**2).sum()) + strain2 = np.sqrt(((cell2 - atoms2.cell).sum(axis=0)**2).sum()) + if strain1 > maxstrain or strain2 > maxstrain: + raise IncompatibleCellError( + '*maxstrain* exceeded. *atoms1* strained %f and ' + '*atoms2* strained %f.' % (strain1, strain2)) + + atoms1.set_cell(cell1, scale_atoms=True) + atoms2.set_cell(cell2, scale_atoms=True) + if output_strained: + atoms1_strained = atoms1.copy() + atoms2_strained = atoms2.copy() + + if distance is not None: + from scipy.optimize import fmin + + def mindist(pos1, pos2): + n1 = len(pos1) + n2 = len(pos2) + idx1 = np.arange(n1).repeat(n2) + idx2 = np.tile(np.arange(n2), n1) + return np.sqrt(((pos1[idx1] - pos2[idx2])**2).sum(axis=1).min()) + + def func(x): + t1, t2, h1, h2 = x[0:3], x[3:6], x[6], x[7] + pos1 = atoms1.positions + t1 + pos2 = atoms2.positions + t2 + d1 = mindist(pos1, pos2 + (h1 + 1.0) * atoms1.cell[axis]) + d2 = mindist(pos2, pos1 + (h2 + 1.0) * atoms2.cell[axis]) + return (d1 - distance)**2 + (d2 - distance)**2 + + atoms1.center() + atoms2.center() + x0 = np.zeros((8,)) + x = fmin(func, x0) + t1, t2, h1, h2 = x[0:3], x[3:6], x[6], x[7] + atoms1.translate(t1) + atoms2.translate(t2) + atoms1.cell[axis] *= 1.0 + h1 + atoms2.cell[axis] *= 1.0 + h2 + + atoms2.translate(atoms1.cell[axis]) + atoms1.cell[axis] += atoms2.cell[axis] + atoms1.extend(atoms2) + + if reorder: + atoms1 = sort(atoms1) + + if output_strained: + return atoms1, atoms1_strained, atoms2_strained + else: + return atoms1 + + +def rotation_matrix(a1, a2, b1, b2): + """Returns a rotation matrix that rotates the vectors *a1* in the + direction of *a2* and *b1* in the direction of *b2*. + + In the case that the angle between *a2* and *b2* is not the same + as between *a1* and *b1*, a proper rotation matrix will anyway be + constructed by first rotate *b2* in the *b1*, *b2* plane. + """ + a1 = np.asarray(a1, dtype=float) / np.linalg.norm(a1) + b1 = np.asarray(b1, dtype=float) / np.linalg.norm(b1) + c1 = np.cross(a1, b1) + c1 /= np.linalg.norm(c1) # clean out rounding errors... + + a2 = np.asarray(a2, dtype=float) / np.linalg.norm(a2) + b2 = np.asarray(b2, dtype=float) / np.linalg.norm(b2) + c2 = np.cross(a2, b2) + c2 /= np.linalg.norm(c2) # clean out rounding errors... + + # Calculate rotated *b2* + theta = np.arccos(np.dot(a2, b2)) - np.arccos(np.dot(a1, b1)) + b3 = np.sin(theta) * a2 + np.cos(theta) * b2 + b3 /= np.linalg.norm(b3) # clean out rounding errors... + + A1 = np.array([a1, b1, c1]) + A2 = np.array([a2, b3, c2]) + R = np.linalg.solve(A1, A2).T + return R + + +def rotate(atoms, a1, a2, b1, b2, rotate_cell=True, center=(0, 0, 0)): + """Rotate *atoms*, such that *a1* will be rotated in the direction + of *a2* and *b1* in the direction of *b2*. The point at *center* + is fixed. Use *center='COM'* to fix the center of mass. If + *rotate_cell* is true, the cell will be rotated together with the + atoms. + + Note that the 000-corner of the cell is by definition fixed at + origo. Hence, setting *center* to something other than (0, 0, 0) + will rotate the atoms out of the cell, even if *rotate_cell* is + True. + """ + if isinstance(center, str) and center.lower() == 'com': + center = atoms.get_center_of_mass() + + R = rotation_matrix(a1, a2, b1, b2) + atoms.positions[:] = np.dot(atoms.positions - center, R.T) + center + + if rotate_cell: + atoms.cell[:] = np.dot(atoms.cell, R.T) + + +def minimize_tilt_ij(atoms, modified=1, fixed=0, fold_atoms=True): + """Minimize the tilt angle for two given axes. + + The problem is underdetermined. Therefore one can choose one axis + that is kept fixed. + """ + + orgcell_cc = atoms.get_cell() + pbc_c = atoms.get_pbc() + i = fixed + j = modified + if not (pbc_c[i] and pbc_c[j]): + raise RuntimeError('Axes have to be periodic') + + prod_cc = np.dot(orgcell_cc, orgcell_cc.T) + cell_cc = 1. * orgcell_cc + nji = np.floor(- prod_cc[i, j] / prod_cc[i, i] + 0.5) + cell_cc[j] = orgcell_cc[j] + nji * cell_cc[i] + + # sanity check + def volume(cell): + return np.abs(np.dot(cell[2], np.cross(cell[0], cell[1]))) + V = volume(cell_cc) + assert(abs(volume(orgcell_cc) - V) / V < 1.e-10) + + atoms.set_cell(cell_cc) + + if fold_atoms: + atoms.wrap() + + +def minimize_tilt(atoms, order=range(3), fold_atoms=True): + """Minimize the tilt angles of the unit cell.""" + pbc_c = atoms.get_pbc() + + for i1, c1 in enumerate(order): + for c2 in order[i1 + 1:]: + if pbc_c[c1] and pbc_c[c2]: + minimize_tilt_ij(atoms, c1, c2, fold_atoms) + + +def niggli_reduce_cell(cell, epsfactor=None): + from ase.geometry import cellpar_to_cell + + if epsfactor is None: + epsfactor = 1e-5 + eps = epsfactor * abs(np.linalg.det(cell))**(1./3.) + + cell = np.asarray(cell) + + I3 = np.eye(3, dtype=int) + I6 = np.eye(6, dtype=int) + + C = I3.copy() + D = I6.copy() + + g0 = np.zeros(6, dtype=float) + g0[0] = np.dot(cell[0], cell[0]) + g0[1] = np.dot(cell[1], cell[1]) + g0[2] = np.dot(cell[2], cell[2]) + g0[3] = 2 * np.dot(cell[1], cell[2]) + g0[4] = 2 * np.dot(cell[0], cell[2]) + g0[5] = 2 * np.dot(cell[0], cell[1]) + + g = np.dot(D, g0) + + def lt(x, y, eps=eps): + return x < y - eps + + def gt(x, y, eps=eps): + return lt(y, x, eps) + + def eq(x, y, eps=eps): + return not (lt(x, y, eps) or gt(x, y, eps)) + + for _ in range(10000): + if (gt(g[0], g[1]) + or (eq(g[0], g[1]) and gt(abs(g[3]), abs(g[4])))): + C = np.dot(C, -I3[[1, 0, 2]]) + D = np.dot(I6[[1, 0, 2, 4, 3, 5]], D) + g = np.dot(D, g0) + continue + elif (gt(g[1], g[2]) + or (eq(g[1], g[2]) and gt(abs(g[4]), abs(g[5])))): + C = np.dot(C, -I3[[0, 2, 1]]) + D = np.dot(I6[[0, 2, 1, 3, 5, 4]], D) + g = np.dot(D, g0) + continue + + lmn = np.array(gt(g[3:], 0, eps=eps/2), dtype=int) + lmn -= np.array(lt(g[3:], 0, eps=eps/2), dtype=int) + + if lmn.prod() == 1: + ijk = lmn.copy() + for idx in range(3): + if ijk[idx] == 0: + ijk[idx] = 1 + else: + ijk = np.ones(3, dtype=int) + if np.any(lmn != -1): + r = None + for idx in range(3): + if lmn[idx] == 1: + ijk[idx] = -1 + elif lmn[idx] == 0: + r = idx + if ijk.prod() == -1: + ijk[r] = -1 + + C *= ijk[np.newaxis] + + D[3] *= ijk[1] * ijk[2] + D[4] *= ijk[0] * ijk[2] + D[5] *= ijk[0] * ijk[1] + g = np.dot(D, g0) + + if (gt(abs(g[3]), g[1]) + or (eq(g[3], g[1]) and lt(2 * g[4], g[5])) + or (eq(g[3], -g[1]) and lt(g[5], 0))): + s = int(np.sign(g[3])) + + A = I3.copy() + A[1, 2] = -s + C = np.dot(C, A) + + B = I6.copy() + B[2, 1] = 1 + B[2, 3] = -s + B[3, 1] = -2 * s + B[4, 5] = -s + D = np.dot(B, D) + g = np.dot(D, g0) + elif (gt(abs(g[4]), g[0]) + or (eq(g[4], g[0]) and lt(2 * g[3], g[5])) + or (eq(g[4], -g[0]) and lt(g[5], 0))): + s = int(np.sign(g[4])) + + A = I3.copy() + A[0, 2] = -s + C = np.dot(C, A) + + B = I6.copy() + B[2, 0] = 1 + B[2, 4] = -s + B[3, 5] = -s + B[4, 0] = -2 * s + D = np.dot(B, D) + g = np.dot(D, g0) + elif (gt(abs(g[5]), g[0]) + or (eq(g[5], g[0]) and lt(2 * g[3], g[4])) + or (eq(g[5], -g[0]) and lt(g[4], 0))): + s = int(np.sign(g[5])) + + A = I3.copy() + A[0, 1] = -s + C = np.dot(C, A) + + B = I6.copy() + B[1, 0] = 1 + B[1, 5] = -s + B[3, 4] = -s + B[5, 0] = -2 * s + D = np.dot(B, D) + g = np.dot(D, g0) + elif (lt(g[[0, 1, 3, 4, 5]].sum(), 0) + or (eq(g[[0, 1, 3, 4, 5]].sum(), 0) + and gt(2 * (g[0] + g[4]) + g[5], 0))): + A = I3.copy() + A[:, 2] = 1 + C = np.dot(C, A) + + B = I6.copy() + B[2, :] = 1 + B[3, 1] = 2 + B[3, 5] = 1 + B[4, 0] = 2 + B[4, 5] = 1 + D = np.dot(B, D) + g = np.dot(D, g0) + else: + break + else: + raise RuntimeError('Niggli reduction not done in 10000 steps!\n' + 'cell={}\n' + 'operation={}' + .format(cell.tolist(), C.tolist())) + + abc = np.sqrt(g[:3]) + # Prevent division by zero e.g. for cell==zeros((3, 3)): + abcprod = max(abc.prod(), 1e-100) + cosangles = abc * g[3:] / (2 * abcprod) + angles = 180 * np.arccos(cosangles) / np.pi + newcell = np.array(cellpar_to_cell(np.concatenate([abc, angles])), + dtype=float) + + return newcell, C + + +def update_cell_and_positions(atoms, new_cell, op): + """Helper method for transforming cell and positions of atoms object.""" + scpos = np.linalg.solve(op, atoms.get_scaled_positions().T).T + scpos %= 1.0 + scpos %= 1.0 + + atoms.set_cell(new_cell) + atoms.set_scaled_positions(scpos) + + +def niggli_reduce(atoms): + """Convert the supplied atoms object's unit cell into its + maximally-reduced Niggli unit cell. Even if the unit cell is already + maximally reduced, it will be converted into its unique Niggli unit cell. + This will also wrap all atoms into the new unit cell. + + References: + + Niggli, P. "Krystallographische und strukturtheoretische Grundbegriffe. + Handbuch der Experimentalphysik", 1928, Vol. 7, Part 1, 108-176. + + Krivy, I. and Gruber, B., "A Unified Algorithm for Determining the + Reduced (Niggli) Cell", Acta Cryst. 1976, A32, 297-298. + + Grosse-Kunstleve, R.W.; Sauter, N. K.; and Adams, P. D. "Numerically + stable algorithms for the computation of reduced unit cells", Acta Cryst. + 2004, A60, 1-6. + """ + + assert all(atoms.pbc), 'Can only reduce 3d periodic unit cells!' + new_cell, op = niggli_reduce_cell(atoms.cell) + update_cell_and_positions(atoms, new_cell, op) + + +def reduce_lattice(atoms, eps=2e-4): + """Reduce atoms object to canonical lattice. + + This changes the cell and positions such that the atoms object has + the canonical form used for defining band paths but is otherwise + physically equivalent. The eps parameter is used as a tolerance + for determining the cell's Bravais lattice.""" + from ase.geometry.bravais_type_engine import identify_lattice + niggli_reduce(atoms) + lat, op = identify_lattice(atoms.cell, eps=eps) + update_cell_and_positions(atoms, lat.tocell(), np.linalg.inv(op)) + + +def sort(atoms, tags=None): + """Return a new Atoms object with sorted atomic order. The default + is to order according to chemical symbols, but if *tags* is not + None, it will be used instead. A stable sorting algorithm is used. + + Example: + + >>> from ase.build import bulk + >>> # Two unit cells of NaCl: + >>> a = 5.64 + >>> nacl = bulk('NaCl', 'rocksalt', a=a) * (2, 1, 1) + >>> nacl.get_chemical_symbols() + ['Na', 'Cl', 'Na', 'Cl'] + >>> nacl_sorted = sort(nacl) + >>> nacl_sorted.get_chemical_symbols() + ['Cl', 'Cl', 'Na', 'Na'] + >>> np.all(nacl_sorted.cell == nacl.cell) + True + """ + if tags is None: + tags = atoms.get_chemical_symbols() + else: + tags = list(tags) + deco = sorted([(tag, i) for i, tag in enumerate(tags)]) + indices = [i for tag, i in deco] + return atoms[indices] diff --git a/lib/cmmde_triclinic.py b/lib/cmmde_triclinic.py new file mode 100644 index 0000000..2845d69 --- /dev/null +++ b/lib/cmmde_triclinic.py @@ -0,0 +1,84 @@ +"""Function-like object creating triclinic lattices. + +The following lattice creator is defined: + Triclinic +""" + +from ase.lattice.bravais import Bravais +import numpy as np +from ase.data import reference_states as _refstate + + +class TriclinicFactory(Bravais): + "A factory for creating triclinic lattices." + + # The name of the crystal structure in ChemicalElements + xtal_name = "triclinic" + + # The natural basis vectors of the crystal structure + int_basis = np.array([[1, 0, 0], + [0, 1, 0], + [0, 0, 1]]) + basis_factor = 1.0 + + # Converts the natural basis back to the crystallographic basis + inverse_basis = np.array([[1, 0, 0], + [0, 1, 0], + [0, 0, 1]]) + inverse_basis_factor = 1.0 + + def get_lattice_constant(self): + "Get the lattice constant of an element with triclinic crystal structure." + if _refstate[self.atomicnumber]['symmetry'] != self.xtal_name: + raise ValueError(('Cannot guess the %s lattice constant of' + + ' an element with crystal structure %s.') + % (self.xtal_name, + _refstate[self.atomicnumber]['symmetry'])) + return _refstate[self.atomicnumber].copy() + + def make_crystal_basis(self): + "Make the basis matrix for the crystal unit cell and the system unit cell." + lattice = self.latticeconstant + if isinstance(lattice, type({})): + a = lattice['a'] + try: + b = lattice['b'] + except KeyError: + b = a * lattice['b/a'] + try: + c = lattice['c'] + except KeyError: + c = a * lattice['c/a'] + alpha = lattice['alpha'] + beta = lattice['beta'] + gamma = lattice['gamma'] + else: + if len(lattice) == 6: + (a, b, c, alpha, beta, gamma) = lattice + else: + raise ValueError("Improper lattice constants for triclinic crystal.") + + degree = np.pi / 180.0 + cosa = np.cos(alpha*degree) + cosb = np.cos(beta*degree) + sinb = np.sin(beta*degree) + cosg = np.cos(gamma*degree) + sing = np.sin(gamma*degree) + lattice = np.array([[a, 0, 0], + [b*cosg, b*sing, 0], + [c*cosb, c*(cosa-cosb*cosg)/sing, + c*np.sqrt(sinb**2 - ((cosa-cosb*cosg)/sing)**2)]]) + self.latticeconstant = lattice + self.miller_basis = lattice + self.crystal_basis = (self.basis_factor * + np.dot(self.int_basis, lattice)) + self.basis = np.dot(self.directions, self.crystal_basis) + assert abs(np.dot(lattice[0], lattice[1]) - a*b*cosg) < 1e-5 + assert abs(np.dot(lattice[0], lattice[2]) - a*c*cosb) < 1e-5 + assert abs(np.dot(lattice[1], lattice[2]) - b*c*cosa) < 1e-5 + assert abs(np.dot(lattice[0], lattice[0]) - a*a) < 1e-5 + assert abs(np.dot(lattice[1], lattice[1]) - b*b) < 1e-5 + assert abs(np.dot(lattice[2], lattice[2]) - c*c) < 1e-5 + + +Triclinic = TriclinicFactory() diff --git a/lib/cmmde_unit.py b/lib/cmmde_unit.py new file mode 100644 index 0000000..690ce20 --- /dev/null +++ b/lib/cmmde_unit.py @@ -0,0 +1,215 @@ +"""This module defines the Atom object.""" + +import numpy as np + +from ase.data import atomic_numbers, chemical_symbols, atomic_masses + +# Singular, plural, default value: +names = {'position': ('positions', np.zeros(3)), + 'number': ('numbers', 0), + 'tag': ('tags', 0), + 'momentum': ('momenta', np.zeros(3)), + 'mass': ('masses', None), + 'magmom': ('initial_magmoms', 0.0), + 'charge': ('initial_charges', 0.0)} + + +def atomproperty(name, doc): + """Helper function to easily create Atom attribute property.""" + + def getter(self): + return self.get(name) + + def setter(self, value): + self.set(name, value) + + def deleter(self): + self.delete(name) + + return property(getter, setter, deleter, doc) + + +def abcproperty(index): + """Helper function to easily create Atom ABC-property.""" + + def getter(self): + return self.scaled_position[index] + + def setter(self, value): + # We can't just do self.scaled_position[i] = value + # because scaled_position is a new buffer, not a view into + # something we can write back to. + # This is a clear bug! + spos = self.scaled_position + spos[index] = value + self.scaled_position = spos + + return property(getter, setter, doc='ABC'[index] + '-coordinate') + + +def xyzproperty(index): + """Helper function to easily create Atom XYZ-property.""" + + def getter(self): + return self.position[index] + + def setter(self, value): + self.position[index] = value + + return property(getter, setter, doc='XYZ'[index] + '-coordinate') + + +class Atom: + """Class for representing a single atom. + + Parameters: + + symbol: str or int + Can be a chemical symbol (str) or an atomic number (int). + position: sequence of 3 floats + Atomic position. + tag: int + Special purpose tag. + momentum: sequence of 3 floats + Momentum for atom. + mass: float + Atomic mass in atomic units. + magmom: float or 3 floats + Magnetic moment. + charge: float + Atomic charge. + """ + __slots__ = ['data', 'atoms', 'index'] + + def __init__(self, symbol='X', position=(0, 0, 0), + tag=None, momentum=None, mass=None, + magmom=None, charge=None, + atoms=None, index=None): + + self.data = d = {} + + if atoms is None: + # This atom is not part of any Atoms object: + if isinstance(symbol, str): + d['number'] = atomic_numbers[symbol] + else: + d['number'] = symbol + d['position'] = np.array(position, float) + d['tag'] = tag + if momentum is not None: + momentum = np.array(momentum, float) + d['momentum'] = momentum + d['mass'] = mass + if magmom is not None: + magmom = np.array(magmom, float) + d['magmom'] = magmom + d['charge'] = charge + + self.index = index + self.atoms = atoms + + @property + def scaled_position(self): + pos = self.position + spos = self.atoms.cell.scaled_positions(pos[np.newaxis]) + return spos[0] + + @scaled_position.setter + def scaled_position(self, value): + pos = self.atoms.cell.cartesian_positions(value) + self.position = pos + + def __repr__(self): + s = "Atom('%s', %s" % (self.symbol, list(self.position)) + for name in ['tag', 'momentum', 'mass', 'magmom', 'charge']: + value = self.get_raw(name) + if value is not None: + if isinstance(value, np.ndarray): + value = value.tolist() + s += ', %s=%s' % (name, value) + if self.atoms is None: + s += ')' + else: + s += ', index=%d)' % self.index + return s + + def cut_reference_to_atoms(self): + """Cut reference to atoms object.""" + for name in names: + self.data[name] = self.get_raw(name) + self.index = None + self.atoms = None + + def get_raw(self, name): + """Get name attribute, return None if not explicitly set.""" + if name == 'symbol': + return chemical_symbols[self.get_raw('number')] + + if self.atoms is None: + return self.data[name] + + plural = names[name][0] + if plural in self.atoms.arrays: + return self.atoms.arrays[plural][self.index] + else: + return None + + def get(self, name): + """Get name attribute, return default if not explicitly set.""" + value = self.get_raw(name) + if value is None: + if name == 'mass': + value = atomic_masses[self.number] + else: + value = names[name][1] + return value + + def set(self, name, value): + """Set name attribute to value.""" + if name == 'symbol': + name = 'number' + value = atomic_numbers[value] + + if self.atoms is None: + assert name in names + self.data[name] = value + else: + plural, default = names[name] + if plural in self.atoms.arrays: + array = self.atoms.arrays[plural] + if name == 'magmom' and array.ndim == 2: + assert len(value) == 3 + array[self.index] = value + else: + if name == 'magmom' and np.asarray(value).ndim == 1: + array = np.zeros((len(self.atoms), 3)) + elif name == 'mass': + array = self.atoms.get_masses() + else: + default = np.asarray(default) + array = np.zeros((len(self.atoms),) + default.shape, + default.dtype) + array[self.index] = value + self.atoms.new_array(plural, array) + + def delete(self, name): + """Delete name attribute.""" + assert self.atoms is None + assert name not in ['number', 'symbol', 'position'] + self.data[name] = None + + symbol = atomproperty('symbol', 'Chemical symbol') + number = atomproperty('number', 'Atomic number') + position = atomproperty('position', 'XYZ-coordinates') + tag = atomproperty('tag', 'Integer tag') + momentum = atomproperty('momentum', 'XYZ-momentum') + mass = atomproperty('mass', 'Atomic mass') + magmom = atomproperty('magmom', 'Initial magnetic moment') + charge = atomproperty('charge', 'Initial atomic charge') + x = xyzproperty(0) + y = xyzproperty(1) + z = xyzproperty(2) + + a = abcproperty(0) + b = abcproperty(1) + c = abcproperty(2) diff --git a/lib/cmmde_units.py b/lib/cmmde_units.py new file mode 100644 index 0000000..fe05952 --- /dev/null +++ b/lib/cmmde_units.py @@ -0,0 +1,231 @@ +"""ase.units + +Physical constants and units derived from CODATA for converting +to and from ase internal units. + + +""" + + +from math import pi, sqrt + + +# the version we actually use +__codata_version__ = '2014' + + +# Instead of a plain dict, if the units are in the __dict__ of a +# dict subclass, they can be accessed as attributes in a similar way +# to a module. +class Units(dict): + """Dictionary for units that supports .attribute access.""" + def __init__(self, *args, **kwargs): + super(Units, self).__init__(*args, **kwargs) + self.__dict__ = self + + +# this is the hard-coded CODATA values +# all other units are dynamically derived from these values upon import of the +# module +CODATA = { + # the "original" CODATA version ase used ever since + # Constants from Konrad Hinsen's PhysicalQuantities module (1986 CODATA) + # Add the constant pi used to define the mu0 and hbar here for reference + # as well + '1986': {'_c': 299792458., # speed of light, m/s + '_mu0': 4.e-7 * pi, # permeability of vacuum + '_Grav': 6.67259e-11, # gravitational constant + '_hplanck': 6.6260755e-34, # Planck constant, J s + '_e': 1.60217733e-19, # elementary charge + '_me': 9.1093897e-31, # electron mass + '_mp': 1.6726231e-27, # proton mass + '_Nav': 6.0221367e23, # Avogadro number + '_k': 1.380658e-23, # Boltzmann constant, J/K + '_amu': 1.6605402e-27}, # atomic mass unit, kg + + # CODATA 1998 taken from + # https://doi.org/10.1103/RevModPhys.72.351 + '1998': {'_c': 299792458., + '_mu0': 4.0e-7 * pi, + '_Grav': 6.673e-11, + '_hplanck': 6.62606876e-34, + '_e': 1.602176462e-19, + '_me': 9.10938188e-31, + '_mp': 1.67262158e-27, + '_Nav': 6.02214199e23, + '_k': 1.3806503e-23, + '_amu': 1.66053873e-27}, + + # CODATA 2002 taken from + # https://doi.org/10.1103/RevModPhys.77.1 + '2002': {'_c': 299792458., + '_mu0': 4.0e-7 * pi, + '_Grav': 6.6742e-11, + '_hplanck': 6.6260693e-34, + '_e': 1.60217653e-19, + '_me': 9.1093826e-31, + '_mp': 1.67262171e-27, + '_Nav': 6.0221415e23, + '_k': 1.3806505e-23, + '_amu': 1.66053886e-27}, + + # CODATA 2006 taken from + # https://doi.org/10.1103/RevModPhys.80.633 + '2006': {'_c': 299792458., + '_mu0': 4.0e-7 * pi, + '_Grav': 6.67428e-11, + '_hplanck': 6.62606896e-34, + '_e': 1.602176487e-19, + '_me': 9.10938215e-31, + '_mp': 1.672621637e-27, + '_Nav': 6.02214179e23, + '_k': 1.3806504e-23, + '_amu': 1.660538782e-27}, + + # CODATA 2010 taken from + # https://doi.org/10.1103/RevModPhys.84.1527 + '2010': {'_c': 299792458., + '_mu0': 4.0e-7 * pi, + '_Grav': 6.67384e-11, + '_hplanck': 6.62606957e-34, + '_e': 1.602176565e-19, + '_me': 9.10938291e-31, + '_mp': 1.672621777e-27, + '_Nav': 6.02214129e23, + '_k': 1.3806488e-23, + '_amu': 1.660538921e-27}, + + # CODATA 2014 taken from + # http://arxiv.org/pdf/1507.07956.pdf + '2014': {'_c': 299792458., + '_mu0': 4.0e-7 * pi, + '_Grav': 6.67408e-11, + '_hplanck': 6.626070040e-34, + '_e': 1.6021766208e-19, + '_me': 9.10938356e-31, + '_mp': 1.672621898e-27, + '_Nav': 6.022140857e23, + '_k': 1.38064852e-23, + '_amu': 1.660539040e-27}, + + # CODATA 2018 taken from + # https://physics.nist.gov/cuu/Constants/index.html + '2018': {'_c': 299792458., # Exact + '_mu0': 4.0e-7 * pi, # Exact + '_Grav': 6.67430e-11, # +/- 0.000_15e-11 + '_hplanck': 6.62607015e-34, # Exact + '_e': 1.602176634e-19, # Exact + '_me': 9.1093837015e-31, # +/- 0.000_000_0028e-31 + '_mp': 1.67262192369e-27, # +/- 0.000_000_000_51e-27 + '_Nav': 6.02214076e23, # Exact + '_k': 1.380649e-23, # Exact + '_amu': 1.66053906660e-27}, # +/- 0.000_000_000_50e-27 +} + + +def create_units(codata_version): + """ + Function that creates a dictionary containing all units previously hard + coded in ase.units depending on a certain CODATA version. Note that + returned dict has attribute access it can be used in place of the module + or to update your local or global namespace. + + Parameters: + + codata_version: str + The CODATA version to be used. Implemented are + + * '1986' + * '1998' + * '2002' + * '2006' + * '2010' + * '2014' + + Returns: + + units: dict + Dictionary that contains all formerly hard coded variables from + ase.units as key-value pairs. The dict supports attribute access. + + Raises: + + NotImplementedError + If the required CODATA version is not known. + """ + + try: + u = Units(CODATA[codata_version]) + except KeyError: + raise NotImplementedError('CODATA version "{0}" not implemented' + .format(codata_version)) + + # derived from the CODATA values + u['_eps0'] = (1 / u['_mu0'] / u['_c']**2) # permittivity of vacuum + u['_hbar'] = u['_hplanck'] / (2 * pi) # Planck constant / 2pi, J s + + u['Ang'] = u['Angstrom'] = 1.0 + u['nm'] = 10.0 + u['Bohr'] = (4e10 * pi * u['_eps0'] * u['_hbar']**2 / + u['_me'] / u['_e']**2) # Bohr radius + + u['eV'] = 1.0 + u['Hartree'] = (u['_me'] * u['_e']**3 / 16 / pi**2 / + u['_eps0']**2 / u['_hbar']**2) + u['kJ'] = 1000.0 / u['_e'] + u['kcal'] = 4.184 * u['kJ'] + u['mol'] = u['_Nav'] + u['Rydberg'] = 0.5 * u['Hartree'] + u['Ry'] = u['Rydberg'] + u['Ha'] = u['Hartree'] + + u['second'] = 1e10 * sqrt(u['_e'] / u['_amu']) + u['fs'] = 1e-15 * u['second'] + + u['kB'] = u['_k'] / u['_e'] # Boltzmann constant, eV/K + + u['Pascal'] = (1 / u['_e']) / 1e30 # J/m^3 + u['GPa'] = 1e9 * u['Pascal'] + u['bar'] = 1e5 * u['Pascal'] + + u['Debye'] = 1.0 / 1e11 / u['_e'] / u['_c'] + u['alpha'] = (u['_e']**2 / (4 * pi * u['_eps0']) / + u['_hbar'] / u['_c']) # fine structure constant + u['invcm'] = (100 * u['_c'] * u['_hplanck'] / + u['_e']) # cm^-1 energy unit + + # Derived atomic units that have no assigned name: + # atomic unit of time, s: + u['_aut'] = u['_hbar'] / (u['alpha']**2 * u['_me'] * u['_c']**2) + # atomic unit of velocity, m/s: + u['_auv'] = u['_e']**2 / u['_hbar'] / (4 * pi * u['_eps0']) + # atomic unit of force, N: + u['_auf'] = u['alpha']**3 * u['_me']**2 * u['_c']**3 / u['_hbar'] + # atomic unit of pressure, Pa: + u['_aup'] = u['alpha']**5 * u['_me']**4 * u['_c']**5 / u['_hbar']**3 + + u['AUT'] = u['second'] * u['_aut'] + + # SI units + u['m'] = 1e10 * u['Ang'] # metre + u['kg'] = 1. / u['_amu'] # kilogram + u['s'] = u['second'] # second + u['A'] = 1.0 / u['_e'] / u['s'] # ampere + # derived + u['J'] = u['kJ'] / 1000 # Joule = kg * m**2 / s**2 + u['C'] = 1.0 / u['_e'] # Coulomb = A * s + + return u + + +# Define all the expected symbols with dummy values so that introspection +# will know that they exist when the module is imported, even though their +# values are immediately overwritten. +# pylint: disable=invalid-name +(_Grav, _Nav, _amu, _auf, _aup, _aut, _auv, _c, _e, _eps0, + _hbar, _hplanck, _k, _me, _mp, _mu0, alpha, eV, fs, invcm, + kB, kJ, kcal, kg, m, mol, nm, s, second, A, AUT, Ang, Angstrom, + Bohr, C, Debye, GPa, Ha, Hartree, J, Pascal, bar, Ry, Rydberg) = [0.0] * 44 + +# Now update the module scope: +globals().update(create_units(__codata_version__)) diff --git a/lib/cmmde_utils.py b/lib/cmmde_utils.py new file mode 100644 index 0000000..e63a9ff --- /dev/null +++ b/lib/cmmde_utils.py @@ -0,0 +1,643 @@ +import errno +import functools +import os +import io +import pickle +import sys +import time +import string +import warnings +from importlib import import_module +from math import sin, cos, radians, atan2, degrees +from contextlib import contextmanager, ExitStack +from math import gcd +from pathlib import PurePath, Path +import re + +import numpy as np + +from ase.formula import formula_hill, formula_metal + +__all__ = ['exec_', 'basestring', 'import_module', 'seterr', 'plural', + 'devnull', 'gcd', 'convert_string_to_fd', 'Lock', + 'opencew', 'OpenLock', 'rotate', 'irotate', 'pbc2pbc', 'givens', + 'hsv2rgb', 'hsv', 'pickleload', 'FileNotFoundError', + 'formula_hill', 'formula_metal', 'PurePath', 'xwopen', + 'tokenize_version'] + + +def tokenize_version(version_string: str): + """Parse version string into a tuple for version comparisons. + + Usage: tokenize_version('3.8') < tokenize_version('3.8.1'). + """ + tokens = [] + for component in version_string.split('.'): + match = re.match(r'(\d*)(.*)', component) + assert match is not None, f'Cannot parse component {component}' + number_str, tail = match.group(1, 2) + try: + number = int(number_str) + except ValueError: + number = -1 + tokens += [number, tail] + return tuple(tokens) + + +# Python 2+3 compatibility stuff (let's try to remove these things): +basestring = str +pickleload = functools.partial(pickle.load, encoding='bytes') + + +def deprecated(msg, category=FutureWarning): + """Return a decorator deprecating a function. + + Use like @deprecated('warning message and explanation').""" + def deprecated_decorator(func): + @functools.wraps(func) + def deprecated_function(*args, **kwargs): + warning = msg + if not isinstance(warning, Warning): + warning = category(warning) + warnings.warn(warning) + return func(*args, **kwargs) + return deprecated_function + return deprecated_decorator + + +@contextmanager +def seterr(**kwargs): + """Set how floating-point errors are handled. + + See np.seterr() for more details. + """ + old = np.seterr(**kwargs) + try: + yield + finally: + np.seterr(**old) + + +def plural(n, word): + """Use plural for n!=1. + + >>> plural(0, 'egg'), plural(1, 'egg'), plural(2, 'egg') + ('0 eggs', '1 egg', '2 eggs') + """ + if n == 1: + return '1 ' + word + return '%d %ss' % (n, word) + + +class DevNull: + encoding = 'UTF-8' + closed = False + + _use_os_devnull = deprecated('use open(os.devnull) instead', + DeprecationWarning) + # Deprecated for ase-3.21.0. Change to futurewarning later on. + + @_use_os_devnull + def write(self, string): + pass + + @_use_os_devnull + def flush(self): + pass + + @_use_os_devnull + def seek(self, offset, whence=0): + return 0 + + @_use_os_devnull + def tell(self): + return 0 + + @_use_os_devnull + def close(self): + pass + + @_use_os_devnull + def isatty(self): + return False + + @_use_os_devnull + def read(self, n=-1): + return '' + + +devnull = DevNull() + + +@deprecated('convert_string_to_fd does not facilitate proper resource ' + 'management. ' + 'Please use e.g. ase.utils.IOContext class instead.') +def convert_string_to_fd(name, world=None): + """Create a file-descriptor for text output. + + Will open a file for writing with given name. Use None for no output and + '-' for sys.stdout. + """ + if world is None: + from ase.parallel import world + if name is None or world.rank != 0: + return open(os.devnull, 'w') + if name == '-': + return sys.stdout + if isinstance(name, (str, PurePath)): + return open(str(name), 'w') # str for py3.5 pathlib + return name # we assume name is already a file-descriptor + + +# Only Windows has O_BINARY: +CEW_FLAGS = os.O_CREAT | os.O_EXCL | os.O_WRONLY | getattr(os, 'O_BINARY', 0) + + +@contextmanager +def xwopen(filename, world=None): + """Create and open filename exclusively for writing. + + If master cpu gets exclusive write access to filename, a file + descriptor is returned (a dummy file descriptor is returned on the + slaves). If the master cpu does not get write access, None is + returned on all processors.""" + + fd = opencew(filename, world) + try: + yield fd + finally: + if fd is not None: + fd.close() + + +#@deprecated('use "with xwopen(...) as fd: ..." to prevent resource leak') +def opencew(filename, world=None): + return _opencew(filename, world) + + +def _opencew(filename, world=None): + if world is None: + from ase.parallel import world + + closelater = [] + + def opener(file, flags): + return os.open(file, flags | CEW_FLAGS) + + try: + error = 0 + if world.rank == 0: + try: + fd = open(filename, 'wb', opener=opener) + except OSError as ex: + error = ex.errno + else: + closelater.append(fd) + else: + fd = open(os.devnull, 'wb') + closelater.append(fd) + + # Synchronize: + error = world.sum(error) + if error == errno.EEXIST: + return None + if error: + raise OSError(error, 'Error', filename) + + return fd + except BaseException: + for fd in closelater: + fd.close() + raise + + +def opencew_text(*args, **kwargs): + fd = opencew(*args, **kwargs) + if fd is None: + return None + return io.TextIOWrapper(fd) + + +class Lock: + def __init__(self, name='lock', world=None, timeout=float('inf')): + self.name = str(name) + self.timeout = timeout + if world is None: + from ase.parallel import world + self.world = world + + def acquire(self): + dt = 0.2 + t1 = time.time() + while True: + fd = opencew(self.name, self.world) + if fd is not None: + self.fd = fd + break + time_left = self.timeout - (time.time() - t1) + if time_left <= 0: + raise TimeoutError + time.sleep(min(dt, time_left)) + dt *= 2 + + def release(self): + self.world.barrier() + # Important to close fd before deleting file on windows + # as a WinError would otherwise be raised. + self.fd.close() + if self.world.rank == 0: + os.remove(self.name) + self.world.barrier() + + def __enter__(self): + self.acquire() + + def __exit__(self, type, value, tb): + self.release() + + +class OpenLock: + def acquire(self): + pass + + def release(self): + pass + + def __enter__(self): + pass + + def __exit__(self, type, value, tb): + pass + + +def search_current_git_hash(arg, world=None): + """Search for .git directory and current git commit hash. + + Parameters: + + arg: str (directory path) or python module + .git directory is searched from the parent directory of + the given directory or module. + """ + if world is None: + from ase.parallel import world + if world.rank != 0: + return None + + # Check argument + if isinstance(arg, str): + # Directory path + dpath = arg + else: + # Assume arg is module + dpath = os.path.dirname(arg.__file__) + # dpath = os.path.abspath(dpath) + # in case this is just symlinked into $PYTHONPATH + dpath = os.path.realpath(dpath) + dpath = os.path.dirname(dpath) # Go to the parent directory + git_dpath = os.path.join(dpath, '.git') + if not os.path.isdir(git_dpath): + # Replace this 'if' with a loop if you want to check + # further parent directories + return None + HEAD_file = os.path.join(git_dpath, 'HEAD') + if not os.path.isfile(HEAD_file): + return None + with open(HEAD_file, 'r') as fd: + line = fd.readline().strip() + if line.startswith('ref: '): + ref = line[5:] + ref_file = os.path.join(git_dpath, ref) + else: + # Assuming detached HEAD state + ref_file = HEAD_file + if not os.path.isfile(ref_file): + return None + with open(ref_file, 'r') as fd: + line = fd.readline().strip() + if all(c in string.hexdigits for c in line): + return line + return None + + +def rotate(rotations, rotation=np.identity(3)): + """Convert string of format '50x,-10y,120z' to a rotation matrix. + + Note that the order of rotation matters, i.e. '50x,40z' is different + from '40z,50x'. + """ + + if rotations == '': + return rotation.copy() + + for i, a in [('xyz'.index(s[-1]), radians(float(s[:-1]))) + for s in rotations.split(',')]: + s = sin(a) + c = cos(a) + if i == 0: + rotation = np.dot(rotation, [(1, 0, 0), + (0, c, s), + (0, -s, c)]) + elif i == 1: + rotation = np.dot(rotation, [(c, 0, -s), + (0, 1, 0), + (s, 0, c)]) + else: + rotation = np.dot(rotation, [(c, s, 0), + (-s, c, 0), + (0, 0, 1)]) + return rotation + + +def givens(a, b): + """Solve the equation system:: + + [ c s] [a] [r] + [ ] . [ ] = [ ] + [-s c] [b] [0] + """ + sgn = np.sign + if b == 0: + c = sgn(a) + s = 0 + r = abs(a) + elif abs(b) >= abs(a): + cot = a / b + u = sgn(b) * (1 + cot**2)**0.5 + s = 1. / u + c = s * cot + r = b * u + else: + tan = b / a + u = sgn(a) * (1 + tan**2)**0.5 + c = 1. / u + s = c * tan + r = a * u + return c, s, r + + +def irotate(rotation, initial=np.identity(3)): + """Determine x, y, z rotation angles from rotation matrix.""" + a = np.dot(initial, rotation) + cx, sx, rx = givens(a[2, 2], a[1, 2]) + cy, sy, ry = givens(rx, a[0, 2]) + cz, sz, rz = givens(cx * a[1, 1] - sx * a[2, 1], + cy * a[0, 1] - sy * (sx * a[1, 1] + cx * a[2, 1])) + x = degrees(atan2(sx, cx)) + y = degrees(atan2(-sy, cy)) + z = degrees(atan2(sz, cz)) + return x, y, z + + +def pbc2pbc(pbc): + newpbc = np.empty(3, bool) + newpbc[:] = pbc + return newpbc + + +def hsv2rgb(h, s, v): + """http://en.wikipedia.org/wiki/HSL_and_HSV + + h (hue) in [0, 360[ + s (saturation) in [0, 1] + v (value) in [0, 1] + + return rgb in range [0, 1] + """ + if v == 0: + return 0, 0, 0 + if s == 0: + return v, v, v + + i, f = divmod(h / 60., 1) + p = v * (1 - s) + q = v * (1 - s * f) + t = v * (1 - s * (1 - f)) + + if i == 0: + return v, t, p + elif i == 1: + return q, v, p + elif i == 2: + return p, v, t + elif i == 3: + return p, q, v + elif i == 4: + return t, p, v + elif i == 5: + return v, p, q + else: + raise RuntimeError('h must be in [0, 360]') + + +def hsv(array, s=.9, v=.9): + array = (array + array.min()) * 359. / (array.max() - array.min()) + result = np.empty((len(array.flat), 3)) + for rgb, h in zip(result, array.flat): + rgb[:] = hsv2rgb(h, s, v) + return np.reshape(result, array.shape + (3,)) + + +# This code does the same, but requires pylab +# def cmap(array, name='hsv'): +# import pylab +# a = (array + array.min()) / array.ptp() +# rgba = getattr(pylab.cm, name)(a) +# return rgba[:-1] # return rgb only (not alpha) + + +def longsum(x): + """128-bit floating point sum.""" + return float(np.asarray(x, dtype=np.longdouble).sum()) + + +@contextmanager +def workdir(path, mkdir=False): + """Temporarily change, and optionally create, working directory.""" + path = Path(path) + if mkdir: + path.mkdir(parents=True, exist_ok=True) + + olddir = os.getcwd() + os.chdir(str(path)) # py3.6 allows chdir(path) but we still need 3.5 + try: + yield # Yield the Path or dirname maybe? + finally: + os.chdir(olddir) + + +class iofunction: + """Decorate func so it accepts either str or file. + + (Won't work on functions that return a generator.)""" + def __init__(self, mode): + self.mode = mode + + def __call__(self, func): + @functools.wraps(func) + def iofunc(file, *args, **kwargs): + openandclose = isinstance(file, (str, PurePath)) + fd = None + try: + if openandclose: + fd = open(str(file), self.mode) + else: + fd = file + obj = func(fd, *args, **kwargs) + return obj + finally: + if openandclose and fd is not None: + # fd may be None if open() failed + fd.close() + return iofunc + + +def writer(func): + return iofunction('w')(func) + + +def reader(func): + return iofunction('r')(func) + + +# The next two functions are for hotplugging into a JSONable class +# using the jsonable decorator. We are supposed to have this kind of stuff +# in ase.io.jsonio, but we'd rather import them from a 'basic' module +# like ase/utils than one which triggers a lot of extra (cyclic) imports. + +def write_json(self, fd): + """Write to JSON file.""" + from ase.io.jsonio import write_json as _write_json + _write_json(fd, self) + + +@classmethod # type: ignore +def read_json(cls, fd): + """Read new instance from JSON file.""" + from ase.io.jsonio import read_json as _read_json + obj = _read_json(fd) + assert type(obj) is cls + return obj + + +def jsonable(name): + """Decorator for facilitating JSON I/O with a class. + + Pokes JSON-based read and write functions into the class. + + In order to write an object to JSON, it needs to be a known simple type + (such as ndarray, float, ...) or implement todict(). If the class + defines a string called ase_objtype, the decoder will want to convert + the object back into its original type when reading.""" + def jsonableclass(cls): + cls.ase_objtype = name + if not hasattr(cls, 'todict'): + raise TypeError('Class must implement todict()') + + # We may want the write and read to be optional. + # E.g. a calculator might want to be JSONable, but not + # that .write() produces a JSON file. + # + # This is mostly for 'lightweight' object IO. + cls.write = write_json + cls.read = read_json + return cls + return jsonableclass + + +class ExperimentalFeatureWarning(Warning): + pass + + +def experimental(func): + """Decorator for functions not ready for production use.""" + @functools.wraps(func) + def expfunc(*args, **kwargs): + warnings.warn('This function may change or misbehave: {}()' + .format(func.__qualname__), + ExperimentalFeatureWarning) + return func(*args, **kwargs) + return expfunc + + +def lazymethod(meth): + """Decorator for lazy evaluation and caching of data. + + Example:: + + class MyClass: + + @lazymethod + def thing(self): + return expensive_calculation() + + The method body is only executed first time thing() is called, and + its return value is stored. Subsequent calls return the cached + value.""" + name = meth.__name__ + + @functools.wraps(meth) + def getter(self): + try: + cache = self._lazy_cache + except AttributeError: + cache = self._lazy_cache = {} + + if name not in cache: + cache[name] = meth(self) + return cache[name] + return getter + + +def atoms_to_spglib_cell(atoms): + """Convert atoms into data suitable for calling spglib.""" + return (atoms.get_cell(), + atoms.get_scaled_positions(), + atoms.get_atomic_numbers()) + + +def warn_legacy(feature_name): + warnings.warn( + f'The {feature_name} feature is untested and ASE developers do not ' + 'know whether it works or how to use it. Please rehabilitate it ' + '(by writing unittests) or it may be removed.', + FutureWarning) + + +def lazyproperty(meth): + """Decorator like lazymethod, but making item available as a property.""" + return property(lazymethod(meth)) + + +class IOContext: + @lazyproperty + def _exitstack(self): + return ExitStack() + + def __enter__(self): + return self + + def __exit__(self, *args): + self.close() + + def closelater(self, fd): + return self._exitstack.enter_context(fd) + + def close(self): + self._exitstack.close() + + def openfile(self, file, comm=None, mode='w'): + from ase.parallel import world + if comm is None: + comm = world + + if hasattr(file, 'close'): + return file # File already opened, not for us to close. + + if file is None or comm.rank != 0: + return self.closelater(open(os.devnull, mode=mode)) + + if file == '-': + return sys.stdout + + return self.closelater(open(file, mode=mode))