From 8032b6879dcfb54b9a39adb25153a83a6fbd1ec0 Mon Sep 17 00:00:00 2001 From: Nova Pratiwi Indriyani Date: Wed, 18 Jan 2023 15:58:42 +0900 Subject: [PATCH] update --- README.md | 0 bin/cmmde.py | 18 +- cmmde_gui/gui.py | 0 cmmde_gui/ts_finder.py | 0 examples/energetics/ch4/IR.pdf | Bin examples/energetics/ch4/IR_fit.dat | 0 examples/energetics/ch4/cmmd.engrad | 0 examples/energetics/ch4/cmmd.gbw | Bin examples/energetics/ch4/cmmd.hess | 0 examples/energetics/ch4/cmmd.in | 0 examples/energetics/ch4/cmmd.opt | 0 examples/energetics/ch4/cmmd.out | 0 examples/energetics/ch4/cmmd.xtbrestart | Bin examples/energetics/ch4/cmmd.xyz | 0 examples/energetics/ch4/cmmd_property.txt | 0 examples/energetics/ch4/cmmd_trj.xyz | 0 examples/energetics/ch4/geom.smi | 0 examples/energetics/ch4/geom.xyz | 0 examples/energetics/ch4/run.sh | 0 examples/energetics/ch4/run_babel.sh | 0 examples/energetics/ch4/slurm-2576.out | 0 examples/energetics/ch4/slurm-2577.out | 0 examples/energetics/ch4/slurm-2602.out | 0 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create mode 100644 lib/examples/xtb/xtbrestart create mode 100644 lib/examples/xtb/xtbscan.log create mode 100644 lib/examples/xtb/xtbtopo.mol create mode 100755 lib/install.sh diff --git a/README.md b/README.md old mode 100755 new mode 100644 diff --git a/bin/cmmde.py b/bin/cmmde.py index d1c8823..4eb17b2 100755 --- a/bin/cmmde.py +++ b/bin/cmmde.py @@ -70,7 +70,7 @@ parser.add_argument('-ctype','--charge_type',type=str, default='gas', help='Tipe 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') +parser.add_argument('--packmol', type=str, default='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') @@ -464,8 +464,9 @@ 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 + if opt.slurm == 'true': + with open('run.sh','w') as fout: + print("""#!/bin/bash #SBATCH --nodes=1 #SBATCH --ntasks=1 #SBATCH --cpus-per-task=1 @@ -473,7 +474,16 @@ if opt.software == 'gromacs': export OMP_NUM_THREADS={} cd $PWD $GROMACS_COMMAND -mt {} -mp {} -ct {} -pt {} -pp {} -l {} -cat {} -gen {} -Nump {} -prod {} -nprod {} -nequil {} -dt {} -ctype {} -nnpt {} -comp {}""".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,opt.nnpt,opt.compress),file=fout) - os.system('sbatch run.sh') + os.system('sbatch run.sh') + else: + with open('run.sh','w') as fout: + print("""#!/bin/bash +export OMP_NUM_THREADS={} +cd $PWD +$GROMACS_COMMAND -mt {} -mp {} -ct {} -pt {} -pp {} -l {} -cat {} -gen {} -Nump {} -prod {} -nprod {} -nequil {} -dt {} -ctype {} -nnpt {} -comp {}""".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,opt.nnpt,opt.compress),file=fout) + os.system('chmod +x run.sh') + os.system('./run.sh') + if opt.job == 'proprep' and opt.software == 'gmx': proprep(opt.protein) diff --git a/cmmde_gui/gui.py b/cmmde_gui/gui.py old mode 100755 new mode 100644 diff --git a/cmmde_gui/ts_finder.py b/cmmde_gui/ts_finder.py old mode 100755 new mode 100644 diff --git a/examples/energetics/ch4/IR.pdf b/examples/energetics/ch4/IR.pdf old mode 100755 new mode 100644 diff --git a/examples/energetics/ch4/IR_fit.dat b/examples/energetics/ch4/IR_fit.dat old mode 100755 new mode 100644 diff --git a/examples/energetics/ch4/cmmd.engrad b/examples/energetics/ch4/cmmd.engrad old mode 100755 new mode 100644 diff --git a/examples/energetics/ch4/cmmd.gbw b/examples/energetics/ch4/cmmd.gbw old mode 100755 new mode 100644 diff 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100644 diff --git a/examples/xtb/xtbscan.log b/examples/xtb/xtbscan.log old mode 100755 new mode 100644 diff --git a/examples/xtb/xtbtopo.mol b/examples/xtb/xtbtopo.mol old mode 100755 new mode 100644 diff --git a/lib/README.md b/lib/README.md new file mode 100644 index 0000000..fe789e5 --- /dev/null +++ b/lib/README.md @@ -0,0 +1,73 @@ +# Computational Molecular and Material Design Environment (CMMDE) + +## Background +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](https://github.com/grimme-lab/xtb) +8. [Open Babel](http://openbabel.org/wiki/Main_Page) + +## About CMMDE +CMMDE is a set of tools based on Python for running computational jobs, as well as analyzing, visualizing, and post-processing the results in free/libre and open source applications for computational molecular & material design. + +- Core developers: Adit, Atthar, Hasan, MAM, Tommy +- Contributors: Athiya MH, Arifin, Daniel +- Core reviewers: Igun, Imam, Parsaoran +- Committed users: Yusthinus, Veli, Mirella, Riyanto, Badra, Hilda, Rustaman, Edu + +CMMDE telah diluncurkan dan akan diikuti oleh serangkaian lokakarya: + +**Sabtu, 17 September 2022 (10:00 WIB):**
+Penyiapan Server Komputasi
+Tautan: [https://mki.ac/CMMD-server](https://mki.ac/CMMD-server) + +**Sabtu, 24 September 2022 (10:00 WIB):**
+Workshop on Text-Based CMMDE
+Tautan: [https://mki.ac/CMMDE-text]( https://mki.ac/CMMDE-text) + +**Sabtu, 1 Oktober 2022 (10:00 WIB):**
+Workshop on Web-Based CMMDE
+Tautan: [https://mki.ac/CMMDE-web]( https://mki.ac/CMMDE-web) + +Informasi lebih lanjut: cmmde@mki.or.id + +## Requirements +Sebelum menginstall CMMDE, perhatikan bahwa anda harus terlebih dahulu menginstall `slurm` untuk mengatur pengiriman pekerjaan komputasi anda ke suatu sistem antrian. Salah satu metode yang paling mudah untuk menginstall `slurm` dapat ditemukan di [sini](https://drtailor.medium.com/how-to-setup-slurm-on-ubuntu-20-04-for-single-node-work-scheduling-6cc909574365). + +## Installation +1. Cloning the repository: +```bash +git clone https://git.mki.or.id/coredev/cmmde +``` +2. Change directory to CMMDE: +```bash +cd cmmde +``` +3. Install CMMDE dengan mengetik: +```bash +./install.sh +``` +Jika ditemukan _error_: +```bash +FileNotFoundError: [Errno 2] No such file or directory: '/usr/bin/pip3.9' +``` +Lakukan: +```bash +ln -s /usr/bin/pip /usr/bin/pip3.9 +``` +4. Jika ingin menjalankan program cmmde-gui: +```bash +cd cmmde_gui +panel serve gui.py --autoreload +``` + +## Catatan +Jika hanya ingin menginstall CMMDE versi _text-based_, cukup lakukan langkah 1-3. Langkah 4 hanya dilakukan jika ingin menjalankan CMMDE versi _graphical user interface_. Namun versi ini perlu menginstall `panel-chemistry versi 0.0.11`. +```bash + pip install -Iv panel-chemistry==0.0.11 +``` diff --git a/lib/__pycache__/cmmde_array.cpython-39.pyc b/lib/__pycache__/cmmde_array.cpython-39.pyc old mode 100755 new mode 100644 diff --git a/lib/__pycache__/cmmde_atoms.cpython-39.pyc b/lib/__pycache__/cmmde_atoms.cpython-39.pyc old mode 100755 new mode 100644 diff --git a/lib/__pycache__/cmmde_bravais.cpython-39.pyc b/lib/__pycache__/cmmde_bravais.cpython-39.pyc old mode 100755 new mode 100644 diff --git a/lib/__pycache__/cmmde_bulk.cpython-39.pyc b/lib/__pycache__/cmmde_bulk.cpython-39.pyc old mode 100755 new mode 100644 diff --git a/lib/__pycache__/cmmde_cell.cpython-39.pyc b/lib/__pycache__/cmmde_cell.cpython-39.pyc old mode 100755 new mode 100644 diff --git a/lib/__pycache__/cmmde_clusterutil.cpython-39.pyc b/lib/__pycache__/cmmde_clusterutil.cpython-39.pyc old mode 100755 new mode 100644 diff --git a/lib/__pycache__/cmmde_cubic.cpython-39.pyc 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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 +from cmmde_xtb import xtb +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='/Users/adit/opt/dftbplus/external/slakos/origin/3ob-3-1',help='Lokasi folder berisikan himpunan parameter DFTB yang akan digunakan.') +parser.add_argument('-iter','--iter',type=int,default=9999, 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=str, default='298.15',help='Suhu yang digunakan dalam perhitungan frekuensi maupun simulasi MD dan perhitungan frekuensi 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('-nnpt','--nnpt',type=int, default=50000, help='Jumlah step pada saat ekuilibrasi NPT.') +parser.add_argument('-comp','--compress',type=float, default=4.5e-6, help='Nilai kompresibilitas. Default=4.5e-6.') +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='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 perkiraan jalur reaksi menggunakan xTB +parser.add_argument('-nrun','--nrun',type=int,default=1,help='Jumlah banyaknya sampling path yang dilakukan. Default: 1.') +parser.add_argument('-npoint','--npoint',type=int,default=25,help='Jumlah banyaknya titik untuk interpolasi jalur reaksi. Default: 25.') +parser.add_argument('-anopt','--anopt',type=int,default=10,help='Jumlah maksimum step optimasi geometri yang dilakukan. Default: 10.') +parser.add_argument('-kpush','--kpush',type=float,default=0.003,help='Faktor skala untuk variasi nilai RMSD. Default: 0.003 atomic unit.') +parser.add_argument('-kpull','--kpull',type=float,default=-0.015,help='Tetapan pegas untuk menarik posisi atom. Default: -0.015 atomic unit.') +parser.add_argument('-ppull','--ppull',type=float,default=0.05,help='Kekuatan tarikan pegas teroptimasi. Default: 0.05 atomic unit.') +parser.add_argument('-alp','--alp',type=float,default=1.2,help='Lebar potensial Gaussian dalam satuan Angstrom. Default: 1.2 Angstrom.') +# Scanning geometri menggunkaan xTB standalone +parser.add_argument('-dist','--distance',type=str,default='None',help='Jarak antara dua buah atom dalam format: Serial1,Serial2,Jarak. Contoh: 4,1,1.5.') +parser.add_argument('-ang','--angle',type=str,default='None',help='Sudut antara tiga buah atom dalam format: Serial1,Serial2,Serial3,Sudut. Contoh: 4,1,3,180.') +parser.add_argument('-dih','--dihedral',type=str, default='None',help='Sudut dihedral antara empat buah atom dalam format: Serial1,Serial2,Serial4,Dihedral. Contoh: 4,1,3,2,120.') +parser.add_argument('-scanmode','--scanmode',type=str,default='None',help='Mode scan geometri yang diinginkan. Pilihan: concerted, sequential.') +parser.add_argument('-scan','--scan',type=str,default='None',help='Rentang Scanning dalam format: Titik1,Titik2,JumlahTitik. Contoh:2.5,1.0,100.') +# Konstrain dan Fixing Atom pada Program XTB Standalone +parser.add_argument('-fixatm','--fixedatoms',type=str,default='None',help='Label atom-atom yang dibuat fix.') +parser.add_argument('-fixele','--fixedelements',type=str,default='None',help='Simbol unsur atom yang dibuat fix.') +# Input untuk perhitungan NEB +parser.add_argument('-produk','--produk',type=str,help='Struktur produk yang digunakan dalam interpolasi NEB dalam format koordinat Cartesian.') +parser.add_argument('-trans','--transitionstate',default='None',type=str,help='Struktur perkiraan keadaan transisi yang digunakan dalam format koordinat Cartesian.') +# Input untuk IRC +parser.add_argument('-irciter','--irciter',type=int,default=20,help='Iterasi maksimum IRC Orca.') +parser.add_argument('-printlevel','--printlevel',type=str,default='1',help='Print level dalam IRC Orca. Default=1') +parser.add_argument('-inithess','--inithess',type=str,default='Read',help='Cara menginisiasi Hessian. Default: Read.') +parser.add_argument('-grid','--grid',type=int,default=2,help='Ukuran grid dalam integrasi Orca.') +parser.add_argument('-finalgrid','--finalgrid',type=int,default=4,help='Ukuran final grid dalam integrasi Orca.') + + +# 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.') +parser.add_argument("-slurm","--slurm",type=str,default="true",help="Apakah akan menggunakan slurm atau tidak. Default: true") + +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: + if opt.slurm == "true": + 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') + else: + with open('run_babel.sh','w') as fout: + print("""#!/bin/bash +export OMP_NUM_THREADS={} +cd $PWD +obabel {} -O geom.xyz""".format(opt.nproc,opt.input),file=fout) + os.system("chmod +x run_babel.sh") + os.system('./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)) + if opt.slurm == "true": + 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') + else: + with open('run_babel.sh','w') as fout: + print("""#!/bin/bash + export OMP_NUM_THREADS={} + cd $PWD + obabel geom.smi -O geom.xyz --gen3d""".format(opt.nproc),file=fout) + os.system("chmod +x run_babel.sh") + os.system('./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,opt.produk,opt.transitionstate,opt.irciter,opt.printlevel, opt.inithess,opt.grid, opt.finalgrid,opt.iter) + +### 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) + if opt.slurm == 'true': + 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") + else: + with open('run_sphgen.sh','w') as fout: + print("""#!/bin/bash +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("chmod +x run_sphgen.sh") + os.system("./run_sphgen.sh") + if opt.job == 'showsphere': + showsphere() + if opt.job == 'gridgen': + gridgen(opt.input) + if opt.slurm == "true": + 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") + else: + with open('run_grid.sh','w') as fout: + print("""#!/bin/bash + export OMP_NUM_THREADS={} + cd $PWD + $DOCK_DIR/grid -i grid.in""".format(opt.nproc),file=fout) + os.system("chmod +x run_grid.sh") + os.system("./run_grid.sh") + + if opt.job == 'rigiddock': + rigiddock(opt.ligand,opt.calcrmsd) + if opt.slurm == "true": + 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") + else: + with open('run_rigiddock.sh','w') as fout: + print("""#!/bin/bash + export OMP_NUM_THREADS={} + cd $PWD + $DOCK_DIR/dock6 -i rigid.in -o rigid.out""".format(opt.nproc),file=fout) + os.system("chmod +x run_rigiddock.sh") + os.system("./run_rigiddock.sh") + if opt.job == 'flexdock': + flexdock(opt.ligand,opt.calcrmsd) + if opt.slurm == "true": + 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") + else: + with open('run_flexdock.sh','w') as fout: + print("""#!/bin/bash + export OMP_NUM_THREADS={} + cd $PWD + $DOCK_DIR/dock6 -i flex.in -o flex.out""".format(opt.nproc),file=fout) + os.system("chmod +x run_flexdock.sh") + os.system("./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 or '.gen' 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) + if opt.slurm == "true": + 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') + else: + with open('run.sh','w') as fout: + print("""#!/bin/bash + export OMP_NUM_THREADS={} + cd $PWD + cp cmmd.in dftb_in.hsd + $DFTB_COMMAND cmmd.in > cmmd.out""".format(opt.nproc),file=fout) + os.system("chmod +x run.sh") + os.system('./run.sh') + + +if opt.software == 'qe': + qe(opt.input,opt.job,opt.mode,opt.pseudo,opt.outdir,opt.bravais,opt.unit,opt.ecutwfc,opt.ecutrho,opt.mixing_beta,opt.conv_thr,opt.dftfunc,opt.extpseudo,opt.kpts,opt.optalgo,opt.cellpress,opt.press_conv_thr,opt.nband,opt.occ) + +# RUNNING SCRIPT +if opt.software == 'orca': + if opt.slurm=="true": + with open('run.sh','w') as fout: + print("""#!/bin/bash + #SBATCH --nodes=1 + #SBATCH --ntasks=1 + #SBATCH --cpus-per-task={} + #SBATCH --time=168:0:0 + export LD_LIBRARY_PATH=/home/adit/opt/openmpi411/lib:$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') + else: + with open('run.sh','w') as fout: + print("""#!/bin/bash + cd $PWD + $ORCA_COMMAND cmmd.in > cmmd.out --oversubscribe""",file=fout) + os.system("chmod +x run.sh") + os.system('./run.sh') +if opt.software == 'nwchem': + if opt.slurm=="true": + with open('run.sh','w') as fout: + print("""#!/bin/bash + #SBATCH --nodes=1 + #SBATCH --ntasks=1 + #SBATCH --cpus-per-task={} + #SBATCH --time=168:0:0 + export LD_LIBRARY_PATH=/home/adit/opt/openmpi411/lib:$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') + else: + with open('run.sh','w') as fout: + print("""#!/bin/bash + cd $PWD + $NWCHEM_COMMAND cmmd.in > cmmd.out""",file=fout) + os.system("chmod +x run.sh") + os.system('./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': + if opt.slurm == 'true': + 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 {} -nnpt {} -comp {}""".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,opt.nnpt,opt.compress),file=fout) + os.system('sbatch run.sh') + else: + with open('run.sh','w') as fout: + print("""#!/bin/bash +export OMP_NUM_THREADS={} +cd $PWD +$GROMACS_COMMAND -mt {} -mp {} -ct {} -pt {} -pp {} -l {} -cat {} -gen {} -Nump {} -prod {} -nprod {} -nequil {} -dt {} -ctype {} -nnpt {} -comp {}""".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,opt.nnpt,opt.compress),file=fout) + os.system('chmod +x run.sh') + os.system('./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) + +# Program XTB Standalone +if opt.software == 'xtb': + xtb(opt.job,geom,opt.nproc,opt.produk,opt.temp,opt.nrun,opt.npoint,opt.anopt,opt.kpush,opt.kpull,opt.ppull,opt.alp,opt.distance,opt.angle,opt.dihedral,opt.scanmode,opt.iter,opt.scan,opt.solvent,opt.charge,opt.mult,opt.method,opt.fixedatoms,opt.fixedelements,opt.slurm) \ No newline at end of file diff --git a/lib/bin/cmmde_adsorbate.py b/lib/bin/cmmde_adsorbate.py new file mode 100755 index 0000000..dd3bd38 --- /dev/null +++ b/lib/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/lib/bin/cmmde_gen2xyz.rb b/lib/bin/cmmde_gen2xyz.rb new file mode 100755 index 0000000..caab4c6 --- /dev/null +++ b/lib/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/lib/bin/cmmde_poscar2gen.rb b/lib/bin/cmmde_poscar2gen.rb new file mode 100755 index 0000000..d9c1994 --- /dev/null +++ b/lib/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/lib/bin/cmmde_xyz2poscar.rb b/lib/bin/cmmde_xyz2poscar.rb new file mode 100755 index 0000000..c7ed7c4 --- /dev/null +++ b/lib/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/lib/bin/cmmdepost.py b/lib/bin/cmmdepost.py new file mode 100755 index 0000000..4696308 --- /dev/null +++ b/lib/bin/cmmdepost.py @@ -0,0 +1,1318 @@ +#!/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 +method = opt.method +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 = [] + TotalEnergy = [] + 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])) + if "FINAL SINGLE POINT ENERGY" in line: + arr = line.split() + TotalEnergy.append(float(arr[4])) + Optstep = range(0,len(Energy)) + print("Total energi elektronik = {} Hartree = {} kJ/mol".format(TotalEnergy[-1],TotalEnergy[-1]*Ha2kj)) + if method != "XTB1" and method != "xtb1" and method != "XTB2" and method != "xtb2" and method != "XTB" and method != "xtb": + 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)) + else: + Gaps = [] + with open("cmmd.out", 'r') as f: + print('######INFORMASI ENERGI HOMO & LUMO######') + for line in f: + if "GAP" in line: + arr = line.split() + Gaps.append(float(arr[3])) + print("Gap HOMO-LUMO = {:.2f} eV".format(Gaps[-1])) + + 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 "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 "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/lib/bin/cmmdepre.py b/lib/bin/cmmdepre.py new file mode 100755 index 0000000..429a708 --- /dev/null +++ b/lib/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='None',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/lib/cmmde_adsorbate.py b/lib/cmmde_adsorbate.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_array.py b/lib/cmmde_array.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_atoms.py b/lib/cmmde_atoms.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_bravais.py b/lib/cmmde_bravais.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_bulk.py b/lib/cmmde_bulk.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_cell.py b/lib/cmmde_cell.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_clusterutil.py b/lib/cmmde_clusterutil.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_compounds.py b/lib/cmmde_compounds.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_cubic.py b/lib/cmmde_cubic.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_data.py b/lib/cmmde_data.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_dcdftb.py b/lib/cmmde_dcdftb.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_decahedron.py b/lib/cmmde_decahedron.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_density.py b/lib/cmmde_density.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_dftb.py b/lib/cmmde_dftb.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_dock.py b/lib/cmmde_dock.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_fit.py b/lib/cmmde_fit.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_formats.py b/lib/cmmde_formats.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_gen2poscar.py b/lib/cmmde_gen2poscar.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_gui/gui.py b/lib/cmmde_gui/gui.py new file mode 100644 index 0000000..d86ebbd --- /dev/null +++ b/lib/cmmde_gui/gui.py @@ -0,0 +1,392 @@ +#!/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 +import subprocess +import uuid +# 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']) + + +# Name your molecule + Molecule_input = pn.widgets.TextInput(name="Molecule name") + id_input = pn.widgets.TextInput(name="Input your name") + charge = pn.widgets.TextInput(name="Charge",value="0") + mult = pn.widgets.TextInput(name="Spin multiplicity",value="1") + workdir = os.getenv("HOME") + "/" + "scr" +# Terminal widget + TextArea= pn.widgets.TextAreaInput(value = "Computational Molecular and Material Design Environment\n Authors:\n Universitas Pertamina\n Institut Teknologi Sumatera\n Institut Teknologi Bandung\n Masyarakat Komputasi Indonesia\n\nSupported by:\n Konsorsium Pengembangan Sains Komputasi\n", + height = 500, disabled=True + ) +# CMMDE software options + software_main = pn.widgets.Select(name="Software selections",value='Orca',options=['Orca','XTB','Dcdftbmd','Quantum Espresso','GROMACS']) + software = {'Orca':'orca','GROMACS':'gromacs','Dcdftbmd':'dcdftb','Quantum Espresso':'qe','XTB':'xtb'} + +# Orca card + job_orca = pn.widgets.Select(name="Job selections",value=['Single point calculation'],options=['Single point calculation','Geometry optimization','Frequency calculation','TS optimizer','Nudged elastic band']) + job_orca_dict = {'Single point calculation':'sp','Geometry optimization':'opt','Frequency calculation':'freq','TS optimizer':'ts','Nudged elastic band':'neb'} + method_orca = pn.widgets.Select(name="Method selections",value='GFN2-xTB',options=['GFN2-xTB','GFN1-xTB','B3LYP/def2-svp','M06/def2-svp']) + method_orca_dict = {'GFN2-xTB':'XTB2', 'GFN1-xTB':'XTB1','DFTB2':'DFTB2','DFTB2-gammah':'DFTB2_gammah','DFTB3':'DFTB3','DFTB3-diag':'DFTB3-diag','B3LYP/def2-svp':'B3LYP def2-svp','M06/def2-svp':'M06 def2-svp'} + dispersion_cor = pn.widgets.Select(name="Dispersion corrections",value='None',options=['None','D3','D3BJ','D4']) + solvent = pn.widgets.Select(name='Solvent',value='None',options=['None','water','acetone','acetonitrile','aniline','benzaldehyde','benzene','CH2Cl2','CHCl3','CS2','dioxane','DMF','ethanol','ether','ethylacetate','furane','hexadecane','hexane','octanol','octanol(wet)','phenol','toluene','THF']) + run_orca_btn = pn.widgets.Button(name="Run Orca!",button_type='primary') + def run_orca(event): + # RunMessage.value = " " + # terminal.clear() + # unik = str(uuid.uuid4().hex) + + Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value + + os.chdir(Folder) + + + job_list = [job[i] for i in job_orca.value] + jobs = ",".join(job_list) + + if editor.value == "": + FileInput.save("geom.xyz") + geom = "geom.xyz" + else: + geom = editor.value + + TextArea.value = TextArea.value + "\n" + "Mempersiapkan Struktur 3 Dimensi!" + cmd = subprocess.run(["cmmde.py","-i","{}".format(geom),"-s","orca","-j","{}".format(jobs),"-m","{}".format(method[method_orca.value]),"-c","{}".format(charge.value),"-mult","{}".format(mult.value)],capture_output=True,text=True) + #terminal.subprocess.run("cmmde.py","-i{}".format(editor.value),"-s{}".format(software[software_main.value]), "-j{}".format(jobs), "-m{}".format(method[method_btn.value])) + TextArea.value = TextArea.value + "\n" + "Perhitungan anda telah tersubmit!" + # RunMessage = pn.widgets.StaticText() + run_orca_btn.on_click(run_orca) + +# CMMDE job options + job_main = pn.widgets.Select(name="Job selections",value='Single point calculation',options=['Single point calculation','Geometry optimization','Frequency calculation']) + job = {'Single point calculation':'sp','Geometry optimization':'opt','Frequency calculation':'freq'} + + +# CMMDE method options + method_btn = pn.widgets.Select(name="Method selections",value='GFN2-xTB',options=['GFN2-xTB','GFN1-xTB','B3LYP/def2-svp','M06/def2-svp','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','B3LYP/def2-svp':'B3LYP def2-svp','M06/def2-svp':'M06 def2-svp'} + + + + +# File input (if you don't want to draw the structure) + FileInput = pn.widgets.FileInput(title='Input structure',accept='.xyz,.vasp,.pdb') + # def fileinput(event): + # if FileInput.value is not None: + # FileInput.save("geom.xyz") + # FileInput.param.watch(fileinput,'value') + +# CMMDE running button + Run_btn = pn.widgets.Button(name="Run CMMDE!",button_type='primary') + # RunMessage = pn.widgets.StaticText() + + def run(event): + # RunMessage.value = " " + # terminal.clear() + # unik = str(uuid.uuid4().hex) + + # job_list = [job[i] for i in job_main.value] + # jobs = ",".join(job_list) + Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value + "/" + job[job_main.value] + if not os.path.exists(Folder): + os.makedirs(Folder) + if os.path.exists("{}/geom.smi".format(Folder)): + os.system("rm {}/geom.smi".format(Folder)) + os.chdir(Folder) + + + if editor.value == "": + FileInput.save("geom.xyz") + geom = "geom.xyz" + else: + geom = editor.value + + TextArea.value = TextArea.value + "\n" + "Mempersiapkan Struktur 3 Dimensi!" + list_commands = ["cmmde.py","-i","{}".format(geom),"-s","{}".format(software[software_main.value]),"-j","{}".format(job[job_main.value]),"-m","{}".format(method[method_btn.value]),"-c","{}".format(charge.value),"-mult","{}".format(mult.value)] + if dispersion_cor.value != 'None': + new_commands = ["-disp","{}".format(dispersion_cor.value)] + for i in new_commands: + list_commands.append(i) + if solvent.value != 'None': + new_commands = ["-solvent","{}".format(solvent.value)] + for i in new_commands: + list_commands.append(i) + cmd = subprocess.run(list_commands,capture_output=True,text=True) + #terminal.subprocess.run("cmmde.py","-i{}".format(editor.value),"-s{}".format(software[software_main.value]), "-j{}".format(jobs), "-m{}".format(method[method_btn.value])) + TextArea.value = TextArea.value + "\n" + "Perhitungan anda telah tersubmit!" + + # RunMessage.value = "Perhitungan telah tersubmit!" + + download_opt = pn.widgets.FileDownload(file="cmmd.xyz",filename="optimized.xyz") + + Run_btn.on_click(run) + +# Check directory button + checkdir_btn = pn.widgets.Button(name="Generate work directory",type="primary") + TextWarning = pn.widgets.StaticText() + def checkdir(event): + Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value + isExist = os.path.exists(Folder) + TextWarning.value = "" + if isExist: + TextWarning.value = "Directory exists! Change the molecule name!" + else: + os.makedirs(Folder) + TextWarning.value = "Successfully create the directory!" + + checkdir_btn.on_click(checkdir) + + + + + + +# Post calculations + post_calc = {'Frequency calculation':'freq', 'Radial distribution function':'rdf','Mean Square Displacement':'msd','Time-dependent calculation':'td','Thermochemistry calculation':'thermo','Optimized energy':'opt','IR plot':'ir'} + post_btn = pn.widgets.Select(name="Job Selection",value='Frequency calculation', options=['Frequency calculation','Radial distribution function', 'Mean Square Displacement','Time-dependent calculation','Thermochemistry calculation','Optimized energy','IR plot']) +# Post Calculation CMMDE software options + post_software_main = pn.widgets.Select(name="Software selections for post calculations",value='Orca',options=['Orca','Dcdftbmd','Quantum Espresso']) + post_software = {'Orca':'orca','Dcdftbmd':'dcdftb','Quantum Espresso':'qe'} + # Post CMMDE method options + post_method_btn = pn.widgets.Select(name="Method selections for post calculations",value='GFN2-xTB',options=['GFN2-xTB','GFN1-xTB','DFTB2','DFTB2-gammah','DFTB3','DFTB3-diag','B3LYP/def2-svp']) + post_method = {'GFN2-xTB':'XTB2', 'GFN1-xTB':'XTB1','DFTB2':'DFTB2','DFTB2-gammah':'DFTB2_gammah','DFTB3':'DFTB3','DFTB3-diag':'DFTB3-diag','B3LYP/def2-svp':'B3LYP def2-svp'} + def post_calculation(event): + Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value + # terminal.clear() + if post_calc[post_btn.value] == 'thermo' and post_software[post_software_main.value] == 'orca': + # Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value + # os.chdir(Folder) + Post_folder = Folder + "/" + post_calc[post_btn.value] + if not os.path.exists(Post_folder): + os.makedirs(Post_folder) + os.chdir(Post_folder) + os.system("cp {}/freq/cmmd.out .".format(Folder)) + cmd = subprocess.run(["cmmdepost.py","-j","{}".format(post_calc[post_btn.value]),"-s","{}".format(post_software[post_software_main.value])],capture_output=True,text=True) + TextArea.value = TextArea.value + "\n" + cmd.stdout + elif post_calc[post_btn.value] == 'ir' and post_software[post_software_main.value] == 'orca': + # Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value + # os.chdir(Folder) + Post_folder = Folder + "/" + post_calc[post_btn.value] + if not os.path.exists(Post_folder): + os.makedirs(Post_folder) + os.chdir(Post_folder) + os.system("cp {}/freq/cmmd.out .".format(Folder)) + cmd = subprocess.run(["cmmdepost.py","-j","{}".format(post_calc[post_btn.value]),"-s","{}".format(post_software[post_software_main.value])]) + TextArea.value = TextArea.value + "\n" + "Plot spektrum IR berhasil dilakukan" + # terminal.subprocess.run("cmmdepost.py","-j{}".format(post_calc[post_btn.value]),"-s{}".format(post_software[post_software_main.value])) + elif post_calc[post_btn.value] == 'opt' and post_software[post_software_main.value] == 'orca': + # Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value + # os.chdir(Folder) + os.chdir(Folder) + cmd = subprocess.run(["cmmdepost.py","-j","{}".format(post_calc[post_btn.value]),"-s","{}".format(post_software[post_software_main.value]),"-m","{}".format(post_method[post_method_btn.value])],capture_output=True,text=True) + TextArea.value = TextArea.value + "\n" + cmd.stdout + else: + # Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value + # os.chdir(Folder) + Post_folder = Folder + "/" + post_calc[post_btn.value] + if not os.path.exists(Post_folder): + os.makedirs(Post_folder) + os.chdir(Post_folder) + list_commands = ["cmmde.py","-i","{}/cmmd.xyz".format(Folder+"/"+job[job_main.value]),"-s","{}".format(post_software[post_software_main.value]),"-j","{}".format(post_calc[post_btn.value]),"-m","{}".format(post_method[post_method_btn.value])] + if dispersion_cor.value != 'None': + new_commands = ["-disp","{}".format(dispersion_cor.value)] + for i in new_commands: + list_commands.append(i) + if solvent.value != 'None': + new_commands = ["-solvent","{}".format(solvent.value)] + for i in new_commands: + list_commands.append(i) + cmd = subprocess.run(list_commands,capture_output=True,text=True) + # terminal.subprocess.run("cmmde.py","-i{}".format("../cmmd.xyz"),"-s{}".format(post_software[post_software_main.value]), "-j{}".format(post_calc[post_btn.value]), "-m{}".format(post_method[post_method_btn.value])) + TextArea.value = TextArea.value + "\n" + cmd.stdout + runpost_btn = pn.widgets.Button(name="Run post calculation!",button_type='primary') + runpost_btn.on_click(post_calculation) +# Check the queue progress + def progress(event): + # terminal.clear() + # terminal.subprocess.run("squeue") + cmd = subprocess.run(["squeue"],capture_output=True,text=True) + TextArea.value = TextArea.value + "\n" + cmd.stdout + + + Progress_btn = pn.widgets.Button(name="Check queue",button_type='primary') + Progress_btn.on_click(progress) + +# Check the calculation progress + def calc_progress(event): + Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value + "/" + job[job_main.value] + os.chdir(Folder) + cmd = subprocess.run(["tail", "-n", "10", "cmmd.out"],capture_output=True,text=True) + TextArea.value = TextArea.value + "\n" + cmd.stdout + Checkcalc_btn_main = pn.widgets.Button(name="Check calculation",button_type='primary') + Checkcalc_btn_main.on_click(calc_progress) + + def calc_progress_post(event): + Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value + "/" + post_calc[post_btn.value] + os.chdir(Folder) + cmd = subprocess.run(["tail", "-n", "10", "cmmd.out"],capture_output=True,text=True) + TextArea.value = TextArea.value + "\n" + cmd.stdout + Checkcalc_btn_post = pn.widgets.Button(name="Check post-calculation",button_type='primary') + Checkcalc_btn_post.on_click(calc_progress_post) +# Slab Builder + hkl_input = pn.widgets.TextInput(name="Miller index (hkl)",placeholder="Example: 100") + size_input = pn.widgets.TextInput(name="Dimension",placeholder="Example: 2x2") + layer_input = pn.widgets.TextInput(name="Layer",placeholder="Example: 2") + slabbuilder_btn = pn.widgets.Button(name="Build it!",button_type="primary") + Material_input = pn.widgets.TextInput(name="Material name") + + Material_upload = pn.widgets.FileInput(title='Input structure') + # def materialinput(event): + # if Material_upload.value is not None: + # Material_upload.save("POSCAR") + # Material_upload.param.watch(materialinput,'value') + + # Generate material folder button + materialdir_btn = pn.widgets.Button(name="Generate work directory",type="primary") + +# # Download Button + + download_slab = pn.widgets.FileDownload(file="slab.vasp",filename="slab.vasp") + download_slab_xyz = pn.widgets.FileDownload(file="cmmd.xyz",filename="slab.xyz") + download_spec_plot = pn.widgets.FileDownload(file="IR.pdf",filename="IR.pdf") + download_spec_raw = pn.widgets.FileDownload(file="IR_fit.dat".format(workdir+"/"+id_input.value+"/"+Molecule_input.value+"/"+"ir"),filename="IR_fit.dat") + download_opt_plot = pn.widgets.FileDownload(file="optimized.pdf",filename="optimized.pdf") + download_opt_raw = pn.widgets.FileDownload(file="optimized.dat",filename="optimized.dat") + def materialgen(event): + Folder = workdir + "/" + id_input.value + "/" + Material_input.value + isExist = os.path.exists(Folder) + TextWarning.value = "" + if isExist: + TextWarning.value = "Directory exists! Change the material name!" + else: + os.makedirs(Folder) + TextWarning.value = "Successfully create the directory!" + + materialdir_btn.on_click(materialgen) + + def slab_builder(event): + Folder = workdir + "/" + id_input.value + "/" + Material_input.value + os.chdir(Folder) + Material_upload.save("POSCAR") + # os.system("mv geom.xyz POSCAR") + hkl = hkl_input.value + size = size_input.value + layer = layer_input.value + cmd = subprocess.run(["cmmdepre.py","-j","surface","-hkl","{}".format(hkl),"-s","{}".format(size),"-n","{}".format(layer),"-i","POSCAR"]) + os.system("mv slab_{}.xyz cmmd.xyz".format(hkl)) + os.system("mv slab_{}.vasp slab.vasp".format(hkl)) + cmd = subprocess.run(["echo","({})-surface construction done!".format(hkl)],capture_output=True,text=True) + TextArea.value = TextArea.value + "\n" + cmd.stdout + # xyzview = py3Dmol.view() + + + # with open('slab_{}.xyz'.format(hkl),'r') as f: + # xyz = f.read() + # xyzview.addModel(xyz,'xyz') + # xyzview.setStyle('stick') + # xyzviewer.object = xyzview + slabbuilder_btn.on_click(slab_builder) +# Solution Builder + filename_solute = pn.widgets.TextInput(title="Solute name") + filename_solvent = pn.widgets.TextInput(title="Solvent name") + solute_upload = pn.widgets.FileInput(accept=".xyz",multiple=True) + solvent_upload = pn.widgets.FileInput(accept=".xyz") + def SolutionBuilder(event): + solute = filename_solute.value.split(",") + for i in solute: + solute_folder = workdir + "/" + id_input.value + "/" + "{}".format(i) + os.makedirs(i) + os.chdir(i) + solute_upload.save(solute_upload.filename) + solvent = filename_solvent.value + solvent_folder = workdir + "/" + id_input.value + "/" + solvent + + + + os.chdir("../{}".format(solvent_folder)) + solvent_upload.save(solvent_upload.filename) + os.chdir("../") + cmd = subprocess.run(["cmmde.py","-s","gromacs","-mt","{}".format(solute_folder)]) + + solvent = filename_solvent.value + solvent_upload.save(solvent_upload.filename) + + + + +# Visualize the results + xyzview = py3Dmol.view() + + xyzviewer = Py3DMol(xyzview, height=400, sizing_mode="stretch_width",name="CMMDE viewer") + def visualize(event): + xyzview = py3Dmol.view() + + if Material_input.value == "": + Folder = workdir + "/" + id_input.value + "/" + Molecule_input.value + "/" + job[job_main.value] + else: + Folder = workdir + "/" + id_input.value + "/" + Material_input.value + os.chdir(Folder) + with open('cmmd.xyz','r') as f: + xyz = f.read() + xyzview.addModel(xyz,'xyz') + xyzview.setStyle({'stick':{},'sphere':{'scale':.30}},viewer=(0,0)) + xyzview.zoomTo() + 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.MaterialTemplate( + sidebar_width=410, + site="Computational Molecular and Material Design Environment", + title="CMMDE", + main=[TextArea, editor, xyzviewer], + sidebar=[pn.Card(id_input,title="User Information",collapsed=True),pn.Card(Molecule_input,charge,mult,checkdir_btn,TextWarning,pn.Card(FileInput,title="Upload molecule",collapsed=True),title="Molecule Information",collapsed=True),pn.Card(Material_input, materialdir_btn,TextWarning, pn.Card(Material_upload,title="Unit cell",collapsed=True),hkl_input,size_input,layer_input,pn.Row(slabbuilder_btn,visual_btn),pn.Row(download_slab_xyz,download_slab),title="Surface Builder",collapsed=True),pn.Card(software_main,job_main,method_btn, dispersion_cor,solvent, pn.Row(Run_btn,Progress_btn),pn.Row(Checkcalc_btn_main,visual_btn),download_opt,title="Main Calculation",collapsed=True),pn.Card(post_software_main,post_btn,post_method_btn,dispersion_cor,solvent,pn.Row(runpost_btn,Progress_btn),pn.Row(Checkcalc_btn_post),pn.Row(download_spec_raw,download_spec_plot),pn.Row(download_opt_raw,download_opt_plot),title="Post-Calculation",collapsed=True)], + header_background=accent, accent_base_color=accent + ) + + +if __name__.startswith("bokeh"): + cmmde_gui().servable() + + diff --git a/lib/cmmde_gui/ts_finder.py b/lib/cmmde_gui/ts_finder.py new file mode 100644 index 0000000..f977f6d --- /dev/null +++ b/lib/cmmde_gui/ts_finder.py @@ -0,0 +1,24 @@ +import os +import panel as pn +import subprocess +def path(workdir,id_input,textarea): + reaktan_input = pn.widgets.FileInput(name="Struktur reaktan",accept='.xyz') + produk_input = pn.widgets.FileInput(name="Struktur produk", accept='.xyz') + path_name = pn.widgets.TextInput(name="Directory name") + alp = pn.widgets.TextInput(name="Bias energy",value="1.2") + kpush = pn.widgets.TextInput(name="Push force",value="0.003") + kpull = pn.widgets.TextInput(name="Pull force",value="-0.015") + ppull = pn.widgets.TextInput(name="Histogram bin",value="0.05") + def run_path(event): + reaktan_input.save("reaktan.xyz") + reaktan = "reaktan.xyz" + produk_input.save("produk.xyz") + produk = "produk.xyz" + Folder = workdir + "/" + id_input + "/" + path_name + if os.path.exists(Folder): + textarea = textarea + "Directory exists! Please change!" + else: + os.makedirs(Folder) + os.chdir(Folder) + cmd = subprocess.run(["cmmde.py","-s","xtb","-i","{}".format(reaktan),"-j","path","-produk","{}".format(produk),"-alp","{}".format(alp.value),"-kpush",]) + diff --git a/lib/cmmde_hexagonal.py b/lib/cmmde_hexagonal.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_hubbard.py b/lib/cmmde_hubbard.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_icosahedron.py b/lib/cmmde_icosahedron.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_mass.py b/lib/cmmde_mass.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_mdpro.py b/lib/cmmde_mdpro.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_monoclinic.py b/lib/cmmde_monoclinic.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_msd_com.py b/lib/cmmde_msd_com.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_nw.py b/lib/cmmde_nw.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_octahedron.py b/lib/cmmde_octahedron.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_orca.py b/lib/cmmde_orca.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_orthorhombic.py b/lib/cmmde_orthorhombic.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_parallel.py b/lib/cmmde_parallel.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_qe.py b/lib/cmmde_qe.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_rdf.py b/lib/cmmde_rdf.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_solution.py b/lib/cmmde_solution.py old mode 100755 new mode 100644 index 0c2bf58..9471521 --- a/lib/cmmde_solution.py +++ b/lib/cmmde_solution.py @@ -26,7 +26,7 @@ parser.add_argument('-nnpt','--nnpt',type=int, default=50000, help='Jumlah step 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('-comp','--compress',type=float, default=4.5e-6, help='Nilai kompresibilitas. Default=4.5e-6.') -parser.add_argument('--packmol', type=str, default='/home/adit/opt/oldpackmol/packmol') +parser.add_argument('--packmol', type=str, default='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.') @@ -522,7 +522,7 @@ structure ../{}/{}_gaff.pdb with open ('tleap.in', 'w') as fout: print("""source leaprc.gaff -loadamberparams /home/adit/miniconda3/dat/leap/parm/frcmod.ions1lm_iod""", file=fout) +loadamberparams /Users/adit/opt/amber22/dat/leap/parm/frcmod.ionslm_iod_opc3""", file=fout) for i in terlarut: print("""loadoff ../{}/{}.lib loadamberparams ../{}/{}.frcmod""".format(i,(i[0]+i[1]+i[-1]).upper(),i,i),file=fout) @@ -569,7 +569,7 @@ quit""",file=fout) print(nvt_mdp.format(nequil,half_box, half_box,temperature), file=f) with open('npt.mdp', 'w') as f: print(npt_mdp.format(nnpt,half_box, half_box,temperature,pressure,compress), file=f) - + os.system("cp system.amb2gmx/system_GMX.* .") 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") diff --git a/lib/cmmde_spacegroup.py b/lib/cmmde_spacegroup.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_stress.py b/lib/cmmde_stress.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_surface.py b/lib/cmmde_surface.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_surface_with_termination.py b/lib/cmmde_surface_with_termination.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_symbols.py b/lib/cmmde_symbols.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_tetragonal.py b/lib/cmmde_tetragonal.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_tetrahedron.py b/lib/cmmde_tetrahedron.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_tools.py b/lib/cmmde_tools.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_triclinic.py b/lib/cmmde_triclinic.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_unit.py b/lib/cmmde_unit.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_units.py b/lib/cmmde_units.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_utils.py b/lib/cmmde_utils.py old mode 100755 new mode 100644 diff --git a/lib/cmmde_xtb.py b/lib/cmmde_xtb.py old mode 100755 new mode 100644 index 2d3875a..f72e117 --- a/lib/cmmde_xtb.py +++ b/lib/cmmde_xtb.py @@ -22,7 +22,7 @@ export OMP_NUM_THREADS={}""".format(nproc),file=fout) meth += '--gfn1' if 'XTB0' in method or 'xtb0' in method: meth += '--gfn0' - if 'opt' in job: + if 'opt' in job and 'freq' not in job: if solvent != 'none': print("$XTB_COMMAND {} --opt -P {} --alpb {} --chrg {} --uhf {} {} > cmmd.out".format(geom,nproc,solvent,charge,mult-1,meth),file=fout) else: @@ -32,12 +32,12 @@ export OMP_NUM_THREADS={}""".format(nproc),file=fout) print("$XTB_COMMAND {} --opt -P {} --alpb {} --chrg {} --uhf {} {} --input cmmd.in > cmmd.out".format(geom,nproc,solvent,charge,mult-1,meth),file=fout) else: print("$XTB_COMMAND {} --opt -P {} --chrg {} --uhf {} {} --input cmmd.in > cmmd.out".format(geom,nproc,charge,mult-1,meth),file=fout) - if 'freq' in job: + if 'freq' in job and 'opt' not in job: if solvent != 'none': print("$XTB_COMMAND {} --hess -P {} --input cmmd.in --alpb {} --chrg {} --uhf {} {} > cmmd.out".format(geom,nproc,solvent,charge,mult-1,meth), file=fout) else: print("$XTB_COMMAND {} --hess -P {} --input cmmd.in --chrg {} --uhf {} {} > cmmd.out".format(geom,nproc,charge,mult-1,meth), file=fout) - if 'opt' in job and 'freq' in job: + if 'opt,freq' in job or 'opt, freq' in job: if solvent != 'none': print("$XTB_COMMAND {} --ohess -P {} --input cmmd.in --alpb {} --chrg {} --uhf {} {} > cmmd.out".format(geom,nproc,solvent,charge, mult-1,meth),file=fout) else: @@ -121,4 +121,4 @@ $end""".format(nrun,npoint,anopt,kpush,kpull,ppull,alp),file=f) - \ No newline at end of file + diff --git a/lib/examples/energetics/ch4/IR.pdf b/lib/examples/energetics/ch4/IR.pdf new file mode 100644 index 0000000000000000000000000000000000000000..99bc28129f49f7e15709d0d9cdbf7d1bdd08b7ea GIT binary patch literal 11598 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b/lib/examples/energetics/ch4/cmmd.engrad new file mode 100644 index 0000000..5f32235 --- /dev/null +++ b/lib/examples/energetics/ch4/cmmd.engrad @@ -0,0 +1,34 @@ +# +# Number of atoms +# + 5 +# +# The current total energy in Eh +# + -4.174453278190 +# +# The current gradient in Eh/bohr +# + -0.000009007707 + -0.000001022543 + -0.000028029012 + 0.011370019952 + 0.000004146566 + 0.000007643366 + -0.003786329235 + 0.003636059856 + -0.010072248687 + -0.003784129718 + 0.006913091591 + 0.008198977151 + -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/lib/examples/energetics/ch4/cmmd.gbw b/lib/examples/energetics/ch4/cmmd.gbw new file mode 100644 index 0000000000000000000000000000000000000000..ec39be1453eff47a2e717d46056c481f915457ec GIT binary 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+================================================================================ + 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/lib/examples/energetics/ch4/cmmd.xtbrestart b/lib/examples/energetics/ch4/cmmd.xtbrestart new file mode 100644 index 0000000000000000000000000000000000000000..3feacee22eb70e2829acfb1902de0b1ff2d374e2 GIT binary patch literal 488 zcmXqDU|?VZVi17QtPm~(8?D?xt_N zzxJIlOi7)qdeA;qt@K5~@n?3zQEs2*mVUR>Q8GBrba&Z))|>Nec6?cCe?CdVcUI=U z{SBv-gq&_I+y6IM&rav&7W)VGajS*4@35a!RD zAiF;RvACA4jp2v4cBcMuw{jJ}?yE_1ORlRpYd4?e-6KEizx#5&+|9^Oe{E+zxi(8< z`KNu?z8+A|+PK5M_dvi|l@7&symZ z6gOLZX@*VNg8g%USpF88)4#v@xUFKK)WZG3d=Fopdb-qJ;cU15dA6nd157#Yx}Dfy zzb-a1`$EZr{jLo&wbeQ2?Y|#5$8}ayseMBA$vfF+7Vf{6on!gla)bS|W!|p8I%eC? z>haT31)Bf)^m}XHSIg`rdrMdE>)mYsd}XS_jr4~73EHO5?_Qs_e`4<(ortB&_JjNk E086dcZvX%Q literal 0 HcmV?d00001 diff --git a/lib/examples/energetics/ch4/cmmd.xyz b/lib/examples/energetics/ch4/cmmd.xyz new file mode 100644 index 0000000..94d51f7 --- /dev/null +++ b/lib/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/lib/examples/energetics/ch4/cmmd_property.txt b/lib/examples/energetics/ch4/cmmd_property.txt new file mode 100644 index 0000000..0fd013b --- /dev/null +++ b/lib/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/lib/examples/energetics/ch4/cmmd_trj.xyz b/lib/examples/energetics/ch4/cmmd_trj.xyz new file mode 100644 index 0000000..69b7338 --- /dev/null +++ b/lib/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/lib/examples/energetics/ch4/geom.smi b/lib/examples/energetics/ch4/geom.smi new file mode 100644 index 0000000..3cc58df --- /dev/null +++ b/lib/examples/energetics/ch4/geom.smi @@ -0,0 +1 @@ +C diff --git a/lib/examples/energetics/ch4/geom.xyz b/lib/examples/energetics/ch4/geom.xyz new file mode 100644 index 0000000..594f2c0 --- /dev/null +++ b/lib/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/lib/examples/energetics/ch4/run.sh b/lib/examples/energetics/ch4/run.sh new file mode 100644 index 0000000..f72e163 --- /dev/null +++ b/lib/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/lib/examples/energetics/ch4/run_babel.sh b/lib/examples/energetics/ch4/run_babel.sh new file mode 100644 index 0000000..0d5d00e --- /dev/null +++ b/lib/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/lib/examples/energetics/ch4/slurm-2576.out b/lib/examples/energetics/ch4/slurm-2576.out new file mode 100644 index 0000000..b7d75ac --- /dev/null +++ b/lib/examples/energetics/ch4/slurm-2576.out @@ -0,0 +1 @@ +1 molecule converted diff --git a/examples/xtb/.xtboptok b/lib/examples/energetics/ch4/slurm-2577.out old mode 100755 new mode 100644 similarity index 100% rename from examples/xtb/.xtboptok rename to lib/examples/energetics/ch4/slurm-2577.out diff --git a/lib/examples/energetics/ch4/slurm-2602.out b/lib/examples/energetics/ch4/slurm-2602.out new file mode 100644 index 0000000..e69de29 diff --git a/lib/examples/energetics/co2/cmmd.engrad b/lib/examples/energetics/co2/cmmd.engrad new file mode 100644 index 0000000..d1d004b --- /dev/null +++ b/lib/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 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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 + + +$end + diff --git a/lib/examples/energetics/co2/cmmd.in b/lib/examples/energetics/co2/cmmd.in new file mode 100644 index 0000000..e3ceca1 --- /dev/null +++ b/lib/examples/energetics/co2/cmmd.in @@ -0,0 +1,13 @@ +#CMMDE generated Orca input file +!XTB2 Numfreq +%pal + nprocs 1 +end + +*xyzfile 0 1 cmmd.xyz + +%freq + scalfreq 1 + Temp 298.15 + Pressure 1.0 +end diff --git a/lib/examples/energetics/co2/cmmd.opt b/lib/examples/energetics/co2/cmmd.opt new file mode 100644 index 0000000..d09bbd0 --- /dev/null +++ b/lib/examples/energetics/co2/cmmd.opt @@ -0,0 +1,119 @@ + +$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 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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/lib/examples/energetics/co2/cmmd.out b/lib/examples/energetics/co2/cmmd.out new file mode 100644 index 0000000..de4ad36 --- /dev/null +++ b/lib/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/lib/examples/energetics/co2/cmmd.xtbrestart b/lib/examples/energetics/co2/cmmd.xtbrestart new file mode 100644 index 0000000000000000000000000000000000000000..5335099b39362ceace23d8d5cc307ee4044fb275 GIT binary patch literal 344 zcmXqDU|?VZVi17Q%n&XE8=$JM3?ZA3UwV@O|&5)d|jvZ4~Tw zCc19rOG?{UTfb*Y&H;YA_Y1tLv{g*^-9G#67*PHG4Syn<3+sRG?NM2>c-;dri4%Diuy=0PBTpM8q@?FmOBHSBh*K4SXek;7iWWy`?gB0rfn z%~=0xzhOIj{+Y-#woz6rK>jUzYu1+vsf!u+NvL#AV1B2x_w;r~u(-{wZ8{+H7hn5S oT`bOOcVGGlkiXAfU$k0F=bYib2boL19=z+YS90b`usFy~02u* literal 0 HcmV?d00001 diff --git a/lib/examples/energetics/co2/cmmd.xyz b/lib/examples/energetics/co2/cmmd.xyz new file mode 100644 index 0000000..36f500a --- /dev/null +++ b/lib/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/lib/examples/energetics/co2/cmmd_property.txt b/lib/examples/energetics/co2/cmmd_property.txt new file mode 100644 index 0000000..13a7075 --- /dev/null +++ b/lib/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/lib/examples/energetics/co2/cmmd_trj.xyz b/lib/examples/energetics/co2/cmmd_trj.xyz new file mode 100644 index 0000000..7dbbbf3 --- /dev/null +++ b/lib/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/lib/examples/energetics/co2/geom.smi b/lib/examples/energetics/co2/geom.smi new file mode 100644 index 0000000..8430009 --- /dev/null +++ b/lib/examples/energetics/co2/geom.smi @@ -0,0 +1 @@ +O=C=O diff --git a/lib/examples/energetics/co2/geom.xyz b/lib/examples/energetics/co2/geom.xyz new file mode 100644 index 0000000..173c633 --- /dev/null +++ b/lib/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/lib/examples/energetics/co2/run.sh b/lib/examples/energetics/co2/run.sh new file mode 100644 index 0000000..f72e163 --- /dev/null +++ b/lib/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/lib/examples/energetics/co2/run_babel.sh b/lib/examples/energetics/co2/run_babel.sh new file mode 100644 index 0000000..0d5d00e --- /dev/null +++ b/lib/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 $PWD +obabel geom.smi -O geom.xyz --gen3d diff --git a/lib/examples/energetics/co2/slurm-2578.out b/lib/examples/energetics/co2/slurm-2578.out new file mode 100644 index 0000000..b7d75ac --- /dev/null +++ b/lib/examples/energetics/co2/slurm-2578.out @@ -0,0 +1 @@ +1 molecule converted diff --git a/lib/examples/energetics/co2/slurm-2579.out b/lib/examples/energetics/co2/slurm-2579.out new file mode 100644 index 0000000..e69de29 diff --git a/lib/examples/energetics/co2/slurm-2603.out b/lib/examples/energetics/co2/slurm-2603.out new file mode 100644 index 0000000..e69de29 diff --git a/lib/examples/energetics/h2o/cmmd.engrad b/lib/examples/energetics/h2o/cmmd.engrad new file mode 100644 index 0000000..3599ea2 --- /dev/null +++ b/lib/examples/energetics/h2o/cmmd.engrad @@ -0,0 +1,26 @@ +# +# Number of atoms +# + 3 +# +# The current total energy in Eh +# + -5.070123981300 +# +# The current gradient in Eh/bohr +# + -0.008377591894 + -0.009332836846 + -0.007297711124 + 0.004688751138 + 0.004388014404 + 0.003431157867 + 0.003688840756 + 0.004944822442 + 0.003866553256 +# +# The atomic numbers and current coordinates in Bohr +# + 8 1.7463773 0.0986767 -0.0997319 + 1 3.5707559 0.1789166 -0.0369954 + 1 1.2342827 1.4804000 0.9806980 diff --git a/lib/examples/energetics/h2o/cmmd.gbw b/lib/examples/energetics/h2o/cmmd.gbw new file mode 100644 index 0000000000000000000000000000000000000000..7af51667c3b7de864dbc8e09502782de61e1a0d8 GIT binary patch literal 651976 zcmeI*4Uk<`eE{&cNnj$-HihU2MT!zEG=^`aVzc)m$fsx!v=*tl*=)#avb*eVC_$<_ zBMMrSI@DTVs(jS389RXWqeeorLWiLYA~j5zluikt6btG`qpm2@uKywR-_Yuh_1`zo{@>6B z5cmJ?`3)_8fLQ;7-MtMhf76Ry*ME2Kz>o&e$fi)&|G>h2Xa9|? z{&fD=J^$>%F4ut@*aYhR|J;FL2Y?N%{Hn-x{oDDQS^4ey9~$l%Xe>da3tsR4i~1Ke z8ll03uj{{iV8|7~W;TLU|J_|fnm`jCZK2-(2YVJawD^rLc3uBN&i|U)5bFBx z85rzaG}u&vMwh#;{{gk%)J9O(zpKAZt^RoYzo>g~z+-=nYyH1&S z;^BTRpph*ge*Q1$SvYWZBg^0PLiZ2%_b>c#Pqzzz&1?zv{@=HF(fq-lbDAm8>{8eD zU)}n%pl8TE01a#kb^Q-kM}KO+fwiCi|G%)Ot8cMGfCjdJdjDTM-0L5J4XpgC$aVeq zEMC~--#^W407~6xfqMV<6_AZ>19kl$*466)ux2)ay8h?)4iEG=0c>Imh{u0JzWbqx zm0y)PUjLsre|X*z4Ham1vFrVR-ok;t{%#KeHLxkv^}oo`UjwVYE^_Su&l~mtP%~RV ztpB0jzOxthRNn*NJJjDyho+V~*8f2N!X;|IiESX(e^2*d?~sFl1~!0H|K|<&4EA;T zCtw3xfFd_pprgr!SN2*Uw}HtMJo5AjlQ(;GVtSjs;#OF&F3WFPpx-!OV=IonfxuwYcDzZf2SOAPVtKi ziX%Vt{ht+ATpos{#rQ3brSTl|+_Coh7rk!Poll(pbXsm&dGAx7_~`QCYl}U)Zdp0A zr?1*_g!%B>?>zp{h2E-+_@d& zddrH5U1DE>{gXAe4W$@$GIxe^l~K!5;& zW($lz)(sZx&MWfyN|>78uOGwoFy!OPd>or&oV)J$I2;#m==k_c^OoHI$+cf=9~bB2 zSCw-wvL<5*XAC#hw_H)=CXzN`5a)~b%f15|EM#! 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+ ===> : 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/lib/examples/energetics/h2o/cmmd.xtbrestart b/lib/examples/energetics/h2o/cmmd.xtbrestart new file mode 100644 index 0000000000000000000000000000000000000000..e74a8887dccd1aa1cfdce4fbd7dcc8c0a040fc79 GIT binary patch literal 328 zcmXqDU|?VZVi17Q%n&XE3zX)7(lE*Z$WQ>{e~%3wUJ}1x@3M2nv2*`l?hg%H@ALHY zMSER~!gvr3QsV){pV}w=`KPtRzV~Oxyv=WR*{iF5DPP08)!rte@c91go9yNPoJ%>y z-(sJ+hL+O2vt9m4?ghL1s+=;x+b#D*PJr?0GUf zWVAPy**k=X2k>^M?|-+?R8(wVq5TQrfO-3}SJ=M|O{-dKHhceayDzhf>W cmmd.out --oversubscribe diff --git a/lib/examples/energetics/h2o/run_babel.sh b/lib/examples/energetics/h2o/run_babel.sh new file mode 100644 index 0000000..0d5d00e --- /dev/null +++ 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+ 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 + + +$end + diff --git a/lib/examples/energetics/o2/cmmd.in b/lib/examples/energetics/o2/cmmd.in new file mode 100644 index 0000000..e3ceca1 --- /dev/null +++ b/lib/examples/energetics/o2/cmmd.in @@ -0,0 +1,13 @@ +#CMMDE generated Orca input file +!XTB2 Numfreq +%pal + nprocs 1 +end + +*xyzfile 0 1 cmmd.xyz + +%freq + scalfreq 1 + Temp 298.15 + Pressure 1.0 +end diff --git a/lib/examples/energetics/o2/cmmd.opt b/lib/examples/energetics/o2/cmmd.opt new file mode 100644 index 0000000..7f0fdf5 --- /dev/null +++ b/lib/examples/energetics/o2/cmmd.opt @@ -0,0 +1,90 @@ + +$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/lib/examples/energetics/o2/cmmd.out b/lib/examples/energetics/o2/cmmd.out new file mode 100644 index 0000000..d460605 --- /dev/null +++ b/lib/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/lib/examples/energetics/o2/cmmd.xtbrestart b/lib/examples/energetics/o2/cmmd.xtbrestart new file mode 100644 index 0000000000000000000000000000000000000000..be14f280d7ef90693b313fefb942a1378d0f164a GIT binary patch literal 256 zcmXqDU|?VZVh}*5Ss=m;JWv`&82}jyK%ApvwULeMjQtiajrBl!|8u#w>p=W)hyNQu ze2^ND+P$26^Hh^A+Uwt!&1iddZ7<)29jTvM7Vh2V|0EMAzW>spAB->G-`KlI>lII% zz~a3iJqbYkCw__QR@eIdor+gKeh~a cmmd.out --oversubscribe diff --git a/lib/examples/energetics/o2/run_babel.sh b/lib/examples/energetics/o2/run_babel.sh new file mode 100644 index 0000000..0d5d00e --- /dev/null +++ b/lib/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/lib/examples/energetics/o2/slurm-2582.out b/lib/examples/energetics/o2/slurm-2582.out new file mode 100644 index 0000000..b7d75ac --- /dev/null +++ b/lib/examples/energetics/o2/slurm-2582.out @@ -0,0 +1 @@ +1 molecule converted diff --git a/lib/examples/energetics/o2/slurm-2583.out b/lib/examples/energetics/o2/slurm-2583.out new file mode 100644 index 0000000..e69de29 diff --git a/lib/examples/energetics/o2/slurm-2605.out b/lib/examples/energetics/o2/slurm-2605.out new file mode 100644 index 0000000..e69de29 diff --git a/lib/examples/larutan/UreaAir/SistemLarutan/SLV.ndx b/lib/examples/larutan/UreaAir/SistemLarutan/SLV.ndx new file mode 100644 index 0000000..95d01d0 --- /dev/null +++ b/lib/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/lib/examples/larutan/UreaAir/SistemLarutan/URA.ndx b/lib/examples/larutan/UreaAir/SistemLarutan/URA.ndx new file mode 100644 index 0000000..4f6d7b4 --- /dev/null +++ b/lib/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/lib/examples/larutan/UreaAir/SistemLarutan/em.mdp b/lib/examples/larutan/UreaAir/SistemLarutan/em.mdp new file mode 100644 index 0000000..098e6c5 --- /dev/null +++ b/lib/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/lib/examples/larutan/UreaAir/SistemLarutan/finalsystem.pdb b/lib/examples/larutan/UreaAir/SistemLarutan/finalsystem.pdb new file mode 100644 index 0000000..3d2418a --- /dev/null +++ b/lib/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/lib/examples/larutan/UreaAir/SistemLarutan/leap.log b/lib/examples/larutan/UreaAir/SistemLarutan/leap.log new file mode 100644 index 0000000..b1a90da --- /dev/null +++ b/lib/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/lib/examples/larutan/UreaAir/SistemLarutan/md.mdp b/lib/examples/larutan/UreaAir/SistemLarutan/md.mdp new file mode 100644 index 0000000..6cde934 --- /dev/null +++ b/lib/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/lib/examples/larutan/UreaAir/SistemLarutan/mdout.mdp b/lib/examples/larutan/UreaAir/SistemLarutan/mdout.mdp new file mode 100644 index 0000000..73ef251 --- /dev/null +++ b/lib/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. 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399 1.486 1.014 0.777 -0.0825 0.3621 0.0796 + 113URA N1 400 1.493 1.219 0.654 -0.4069 0.1890 0.2794 + 113URA H 401 1.524 0.936 0.829 -2.6709 -2.1558 -1.5287 + 113URA H1 402 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/lib/examples/larutan/UreaAir/SistemLarutan/npt.log b/lib/examples/larutan/UreaAir/SistemLarutan/npt.log new file mode 100644 index 0000000..361610b --- /dev/null +++ b/lib/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/lib/examples/larutan/UreaAir/SistemLarutan/npt.mdp b/lib/examples/larutan/UreaAir/SistemLarutan/npt.mdp new file mode 100644 index 0000000..e332741 --- /dev/null +++ b/lib/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 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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/lib/examples/larutan/UreaAir/SistemLarutan/nve.log b/lib/examples/larutan/UreaAir/SistemLarutan/nve.log new file mode 100644 index 0000000..34f338e --- /dev/null +++ b/lib/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/lib/examples/larutan/UreaAir/SistemLarutan/nve.mdp b/lib/examples/larutan/UreaAir/SistemLarutan/nve.mdp new file mode 100644 index 0000000..ab9ca9a --- /dev/null +++ b/lib/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/lib/examples/larutan/UreaAir/SistemLarutan/nve.tpr b/lib/examples/larutan/UreaAir/SistemLarutan/nve.tpr new file mode 100644 index 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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/lib/examples/larutan/UreaAir/SistemLarutan/nvep.log b/lib/examples/larutan/UreaAir/SistemLarutan/nvep.log new file mode 100644 index 0000000..686e35e --- /dev/null +++ b/lib/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/lib/examples/larutan/UreaAir/SistemLarutan/nvep.mdp b/lib/examples/larutan/UreaAir/SistemLarutan/nvep.mdp new file mode 100644 index 0000000..82c0a01 --- /dev/null +++ b/lib/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 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-0.8020 -1.8922 + 113URA C 397 0.885 0.396 0.854 -0.7074 -0.0149 0.4144 + 113URA O 398 0.978 0.397 0.773 0.3369 0.7721 -0.5157 + 113URA N 399 0.785 0.304 0.848 0.1652 -0.0981 -0.3721 + 113URA N1 400 0.872 0.499 0.947 0.2597 0.2720 -0.4352 + 113URA H 401 0.711 0.329 0.912 -0.1397 0.3905 -0.9033 + 113URA H1 402 0.765 0.255 0.761 -0.5551 0.6411 -0.6254 + 113URA H2 403 0.786 0.504 1.000 -2.0278 2.7681 -4.0826 + 113URA H3 404 0.940 0.573 0.955 0.1587 0.2643 0.5664 + 1.62280 1.62280 1.62280 diff --git a/lib/examples/larutan/UreaAir/SistemLarutan/nvt.log b/lib/examples/larutan/UreaAir/SistemLarutan/nvt.log new file mode 100644 index 0000000..c7509f0 --- /dev/null +++ b/lib/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/lib/examples/larutan/UreaAir/SistemLarutan/nvt.mdp b/lib/examples/larutan/UreaAir/SistemLarutan/nvt.mdp new file mode 100644 index 0000000..60a0400 --- /dev/null +++ b/lib/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 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