:-) 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