:-) GROMACS - gmx mdrun, 2021.3 (-: GROMACS is written by: Andrey Alekseenko Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Rudi van Drunen Anton Feenstra Gilles Gouaillardet Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2019, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2021.3 Executable: /usr/local/gromacs/bin/gmx Data prefix: /usr/local/gromacs Working dir: /home/adit/MySoftware/CMMDE/test/larutan/SistemLarutan Process ID: 58096 Command line: gmx -quiet mdrun -deffnm mini -ntmpi 1 GROMACS version: 2021.3 Verified release checksum is c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb Precision: mixed Memory model: 64 bit MPI library: thread_mpi OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) GPU support: disabled SIMD instructions: AVX2_256 FFT library: fftw-3.3.8-sse2-avx-avx2-avx2_128 RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /usr/bin/cc GNU 9.3.0 C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG C++ compiler: /usr/bin/c++ GNU 9.3.0 C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG Running on 1 node with total 4 cores, 8 logical cores Hardware detected: CPU info: Vendor: Intel Brand: 11th Gen Intel(R) Core(TM) i7-1165G7 @ 2.80GHz Family: 6 Model: 140 Stepping: 1 Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Number of AVX-512 FMA units: 1 (AVX2 is faster w/o 2 AVX-512 FMA units) Hardware topology: Basic Sockets, cores, and logical processors: Socket 0: [ 0 4] [ 1 5] [ 2 6] [ 3 7] ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ https://doi.org/10.5281/zenodo.5053201 -------- -------- --- Thank You --- -------- -------- The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 Input Parameters: integrator = steep tinit = 0 dt = 0.001 nsteps = 50000 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 100 bd-fric = 0 ld-seed = 2143280071 emtol = 100 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 0 nstvout = 0 nstfout = 0 nstlog = 1000 nstcalcenergy = 100 nstenergy = 1000 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 5 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 0.746969 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 0.711399 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 0.711399 DispCorr = No table-extension = 1 fourierspacing = 0.12 fourier-nx = 14 fourier-ny = 14 fourier-nz = 14 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 0 epsilon-surface = 0 tcoupl = No nsttcouple = -1 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 1 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = grpopts: nrdf: 1209 ref-t: 0 tau-t: 0 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Using 1 MPI thread Using 1 OpenMP thread NOTE: Thread affinity was not set. System total charge: -0.000 Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.227763 nm for Ewald Potential shift: LJ r^-12: -5.952e+01 r^-6: -7.715e+00, Ewald -1.406e-05 Initialized non-bonded Ewald tables, spacing: 7.87e-04 size: 905 Generated table with 873 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 873 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 873 data points for 1-4 LJ12. Tabscale = 500 points/nm Using SIMD 4x8 nonbonded short-range kernels Using a 4x8 pair-list setup: updated every 5 steps, buffer 0.036 nm, rlist 0.747 nm Using Lorentz-Berthelot Lennard-Jones combination rule Removing pbc first time Note that activating steepest-descent energy minimization via the integrator .mdp option and the command gmx mdrun may be available in a different form in a future version of GROMACS, e.g. gmx minimize and an .mdp option. Initiating Steepest Descents Started Steepest Descents on rank 0 Thu Apr 28 23:05:06 2022 Steepest Descents: Tolerance (Fmax) = 1.00000e+02 Number of steps = 50000 Step Time 0 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 1.27511e+02 1.20132e+02 5.71891e-04 6.10646e-04 -6.94878e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66112e+03 4.75852e+10 1.99879e+02 8.75465e+02 4.75852e+10 Pressure (bar) 7.39584e+11 Step Time 1 1.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 1.45908e+02 1.25623e+02 5.77079e-04 6.17230e-04 -6.94879e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66112e+03 6.11978e+08 -4.42809e+02 8.74625e+02 6.11976e+08 Pressure (bar) 9.51207e+09 Step Time 2 2.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.46345e+02 1.48021e+02 5.68228e-03 7.31842e-03 -6.95025e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66140e+03 6.89003e+07 -9.94609e+02 8.73495e+02 6.88969e+07 Pressure (bar) 1.07110e+09 Step Time 3 3.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.79711e+02 1.81700e+02 5.76356e-01 4.99901e-01 -6.95629e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66407e+03 1.00414e+07 -1.18887e+03 8.74343e+02 1.00380e+07 Pressure (bar) 1.56197e+08 Step Time 4 4.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.13298e+02 2.44432e+02 8.19077e-01 5.41949e-01 -6.95034e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66418e+03 2.30089e+06 -1.99918e+03 8.74690e+02 2.29716e+06 Pressure (bar) 3.58451e+07 Step Time 5 5.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.89662e+02 2.65159e+02 5.08729e+00 4.66507e+00 -6.94281e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66581e+03 5.59789e+05 -1.75833e+03 8.76769e+02 5.56499e+05 Pressure (bar) 8.76191e+06 Step Time 6 6.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.28999e+03 4.16752e+02 1.01545e+01 7.11188e+00 -6.88803e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66853e+03 1.26748e+05 -1.69945e+03 8.77478e+02 1.24975e+05 Pressure (bar) 2.00917e+06 Step Time 7 7.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.75666e+03 6.60583e+02 2.24175e+01 1.54032e+01 -6.79847e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.67079e+03 2.72578e+04 -6.38419e+02 8.86890e+02 2.82838e+04 Pressure (bar) 4.45386e+05 Step Time 8 8.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.36223e+03 1.17917e+03 3.15208e+01 2.30159e+01 -6.64435e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.67514e+03 9.72499e+03 -4.25057e+02 9.20024e+02 1.51341e+04 Pressure (bar) 1.45723e+05 Step Time 9 9.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.35360e+03 1.05482e+03 3.01348e+01 2.30995e+01 -6.78497e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.67458e+03 6.47738e+03 -6.55706e+02 9.18313e+02 9.52028e+03 Pressure (bar) 1.00038e+05 Step Time 10 10.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.48340e+03 8.31981e+02 2.78888e+01 2.56119e+01 -6.95291e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.67260e+03 8.39737e+03 -1.06444e+03 9.08976e+02 7.93124e+03 Pressure (bar) 1.34496e+05 Step Time 11 11.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.72811e+03 1.09065e+03 3.03131e+01 2.69800e+01 -6.94306e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.67331e+03 3.79708e+03 -3.88717e+02 9.28297e+02 6.53245e+03 Pressure (bar) 4.89801e+04 Step Time 12 12.00000 Step Time 13 13.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 1.65027e+03 8.19871e+02 3.03736e+01 2.72763e+01 -6.93832e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.67362e+03 3.33957e+03 -3.63271e+02 9.00070e+02 2.72360e+03 Pressure (bar) 5.78738e+04 Step Time 14 14.00000 Step Time 15 15.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.11187e+02 6.24876e+02 3.19434e+01 2.84510e+01 -6.93375e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.67343e+03 3.57261e+03 -3.35915e+02 8.69593e+02 1.72239e+03 Pressure (bar) 6.81373e+04 Step Time 16 16.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 1.14124e+03 6.96482e+02 3.14891e+01 2.82570e+01 -6.93403e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.67348e+03 2.57966e+03 -2.19908e+02 8.70447e+02 1.44725e+03 Pressure (bar) 4.81234e+04 Step Time 17 17.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.33234e+02 4.95082e+02 3.03686e+01 2.78910e+01 -6.93413e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.67311e+03 3.42356e+03 -2.60056e+02 8.48227e+02 1.21826e+03 Pressure (bar) 6.83033e+04 Step Time 18 18.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.68955e+02 6.17489e+02 3.07161e+01 2.81044e+01 -6.93211e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.67265e+03 2.10284e+03 -1.58799e+02 8.55095e+02 7.64812e+02 Pressure (bar) 4.15237e+04 Step Time 19 19.00000 Step Time 20 20.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.86070e+02 4.72931e+02 3.03323e+01 2.80997e+01 -6.92951e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.67185e+03 2.07449e+03 -2.11710e+02 8.35890e+02 -1.62679e+02 Pressure (bar) 4.65873e+04 Step Time 21 21.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.30891e+02 3.84084e+02 3.22285e+01 3.05944e+01 -6.90841e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66677e+03 1.39096e+03 -3.07393e+02 7.94693e+02 -1.01761e+03 Pressure (bar) 3.33617e+04 Step Time 22 22.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.11603e+02 3.03693e+02 3.13824e+01 3.05242e+01 -6.90763e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66557e+03 1.32298e+03 -3.40275e+02 7.85404e+02 -1.32716e+03 Pressure (bar) 3.58872e+04 Step Time 23 23.00000 Step Time 24 24.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 1.33350e+02 3.05285e+02 3.22727e+01 3.14107e+01 -6.90186e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66435e+03 1.07957e+03 -3.49313e+02 7.75287e+02 -1.66340e+03 Pressure (bar) 3.03751e+04 Step Time 25 25.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.24476e+02 2.17625e+02 3.32563e+01 3.40362e+01 -6.88669e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65917e+03 1.04594e+03 -4.34221e+02 7.23238e+02 -1.72171e+03 Pressure (bar) 3.11890e+04 Step Time 26 26.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.54684e+01 2.09934e+02 3.46745e+01 3.52233e+01 -6.88336e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65865e+03 7.19538e+02 -4.47908e+02 7.23380e+02 -2.29523e+03 Pressure (bar) 2.35795e+04 Step Time 27 27.00000 Step Time 28 28.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 1.66383e+02 1.78983e+02 3.65940e+01 3.76122e+01 -6.88093e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65700e+03 6.40231e+02 -4.98242e+02 6.92215e+02 -2.41011e+03 Pressure (bar) 2.38509e+04 Step Time 29 29.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 1.34038e+02 1.70714e+02 3.78735e+01 3.89107e+01 -6.87643e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65596e+03 5.39187e+02 -5.25581e+02 6.85685e+02 -2.58201e+03 Pressure (bar) 1.93716e+04 Step Time 30 30.00000 Step Time 31 31.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.97874e+01 1.65783e+02 3.90027e+01 4.01499e+01 -6.88290e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65668e+03 4.98240e+02 -5.47036e+02 6.72232e+02 -2.69540e+03 Pressure (bar) 2.01784e+04 Step Time 32 32.00000 Step Time 33 33.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 1.17172e+02 1.53189e+02 3.94298e+01 4.08180e+01 -6.87371e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65485e+03 4.59765e+02 -5.67829e+02 6.62350e+02 -2.75683e+03 Pressure (bar) 1.84020e+04 Step Time 34 34.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 1.29743e+02 1.67248e+02 4.11213e+01 4.21974e+01 -6.88773e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65694e+03 4.22279e+02 -5.82947e+02 6.55561e+02 -2.78863e+03 Pressure (bar) 1.82109e+04 Step Time 35 35.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 1.55396e+02 1.51129e+02 4.09035e+01 4.25630e+01 -6.87281e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65434e+03 4.04625e+02 -6.02524e+02 6.45599e+02 -2.82352e+03 Pressure (bar) 1.70334e+04 Step Time 36 36.00000 Step Time 37 37.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.34473e+01 1.39187e+02 4.18427e+01 4.31540e+01 -6.88351e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65590e+03 3.84102e+02 -6.08986e+02 6.42547e+02 -2.96749e+03 Pressure (bar) 1.73234e+04 Step Time 38 38.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 1.64845e+02 1.43073e+02 4.39715e+01 4.57867e+01 -6.87628e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65436e+03 3.02001e+02 -6.72642e+02 6.13576e+02 -3.02063e+03 Pressure (bar) 1.44164e+04 Step Time 39 39.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.57477e+01 1.32098e+02 4.51615e+01 4.63935e+01 -6.89212e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65645e+03 2.79216e+02 -6.79063e+02 6.10407e+02 -3.15338e+03 Pressure (bar) 1.49023e+04 Step Time 40 40.00000 Step Time 41 41.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.35467e+01 1.23469e+02 4.51223e+01 4.66328e+01 -6.88567e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65550e+03 2.68823e+02 -6.92367e+02 6.03414e+02 -3.20374e+03 Pressure (bar) 1.44488e+04 Step Time 42 42.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 1.01146e+02 1.33254e+02 4.63999e+01 4.75150e+01 -6.89757e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65701e+03 2.39445e+02 -7.09816e+02 5.96301e+02 -3.20967e+03 Pressure (bar) 1.40432e+04 Step Time 43 43.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.18633e+01 1.22554e+02 4.62085e+01 4.76903e+01 -6.88807e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65564e+03 2.32016e+02 -7.24197e+02 5.88845e+02 -3.26754e+03 Pressure (bar) 1.34972e+04 Step Time 44 44.00000 Step Time 45 45.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.97738e+01 1.18582e+02 4.68191e+01 4.80505e+01 -6.89571e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65665e+03 2.17755e+02 -7.31661e+02 5.85903e+02 -3.32832e+03 Pressure (bar) 1.35359e+04 Step Time 46 46.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.81299e+01 1.21856e+02 4.73643e+01 4.87379e+01 -6.89167e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65594e+03 1.92529e+02 -7.61179e+02 5.72384e+02 -3.34301e+03 Pressure (bar) 1.24561e+04 Step Time 47 47.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.41031e+01 1.18055e+02 4.81028e+01 4.91736e+01 -6.90165e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65727e+03 1.76614e+02 -7.69136e+02 5.69487e+02 -3.40777e+03 Pressure (bar) 1.25667e+04 Step Time 48 48.00000 Step Time 49 49.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.00341e+01 1.12091e+02 4.81175e+01 4.92957e+01 -6.89782e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65670e+03 1.70179e+02 -7.79811e+02 5.64143e+02 -3.44954e+03 Pressure (bar) 1.22643e+04 Step Time 50 50.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.13210e+01 1.18863e+02 4.90589e+01 4.99925e+01 -6.90625e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65776e+03 1.45651e+02 -8.00397e+02 5.55993e+02 -3.46418e+03 Pressure (bar) 1.17939e+04 Step Time 51 51.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.88183e+01 1.10629e+02 4.90047e+01 5.00702e+01 -6.90050e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65692e+03 1.40912e+02 -8.11787e+02 5.50091e+02 -3.51608e+03 Pressure (bar) 1.14795e+04 Step Time 52 52.00000 Step Time 53 53.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.80809e+01 1.09434e+02 4.94289e+01 5.03609e+01 -6.90574e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65761e+03 1.29861e+02 -8.20207e+02 5.46871e+02 -3.55068e+03 Pressure (bar) 1.14172e+04 Step Time 54 54.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.79903e+01 1.09967e+02 4.97446e+01 5.06835e+01 -6.90305e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65716e+03 1.16981e+02 -8.40007e+02 5.37904e+02 -3.57080e+03 Pressure (bar) 1.08228e+04 Step Time 55 55.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.90957e+01 1.09654e+02 5.02533e+01 5.10380e+01 -6.91006e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65808e+03 1.04661e+02 -8.49041e+02 5.34673e+02 -3.60466e+03 Pressure (bar) 1.07899e+04 Step Time 56 56.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.75100e+01 1.11600e+02 5.04265e+01 5.12408e+01 -6.90503e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65733e+03 9.69640e+01 -8.65803e+02 5.26850e+02 -3.60545e+03 Pressure (bar) 1.02157e+04 Step Time 57 57.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.59475e+01 1.13521e+02 5.10401e+01 5.16806e+01 -6.91456e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65860e+03 8.32798e+01 -8.74955e+02 5.23971e+02 -3.63103e+03 Pressure (bar) 1.02133e+04 Step Time 58 58.00000 Step Time 59 59.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.37985e+01 1.02672e+02 5.10047e+01 5.16729e+01 -6.91047e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65802e+03 8.10663e+01 -8.82732e+02 5.19959e+02 -3.69749e+03 Pressure (bar) 1.00935e+04 Step Time 60 60.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 1.20094e+02 1.17453e+02 5.23466e+01 5.27206e+01 -6.92138e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65939e+03 4.70594e+01 -9.24839e+02 5.03915e+02 -3.69756e+03 Pressure (bar) 9.08851e+03 Step Time 61 61.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.07693e+01 1.00286e+02 5.22916e+01 5.26707e+01 -6.91478e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65845e+03 4.61798e+01 -9.33202e+02 4.99259e+02 -3.79711e+03 Pressure (bar) 9.04825e+03 Step Time 62 62.00000 Step Time 63 63.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.03424e+01 1.03060e+02 5.27054e+01 5.29887e+01 -6.92113e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65930e+03 3.54725e+01 -9.44636e+02 4.94760e+02 -3.81152e+03 Pressure (bar) 8.97353e+03 Step Time 64 64.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.03361e+01 1.00415e+02 5.28509e+01 5.30773e+01 -6.91644e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65861e+03 3.17977e+01 -9.56388e+02 4.89697e+02 -3.83374e+03 Pressure (bar) 8.62978e+03 Step Time 65 65.00000 Step Time 66 66.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.23418e+01 9.75973e+01 5.30417e+01 5.32276e+01 -6.92080e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65920e+03 2.61407e+01 -9.61815e+02 4.87630e+02 -3.86796e+03 Pressure (bar) 8.68483e+03 Step Time 67 67.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.77387e+01 9.97410e+01 5.36809e+01 5.36593e+01 -6.91952e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65895e+03 1.10820e+01 -9.91830e+02 4.75938e+02 -3.89586e+03 Pressure (bar) 7.95413e+03 Step Time 68 68.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.01584e+01 9.75519e+01 5.39158e+01 5.38597e+01 -6.92603e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65983e+03 4.31611e+00 -9.98023e+02 4.73448e+02 -3.93153e+03 Pressure (bar) 8.08268e+03 Step Time 69 69.00000 Step Time 70 70.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.40961e+01 9.47730e+01 5.40465e+01 5.39244e+01 -6.92346e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65946e+03 1.44701e+00 -1.00637e+03 4.70115e+02 -3.95434e+03 Pressure (bar) 7.89121e+03 Step Time 71 71.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.86693e+01 9.82857e+01 5.44764e+01 5.42508e+01 -6.92959e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66027e+03 -9.30857e+00 -1.02255e+03 4.63961e+02 -3.96942e+03 Pressure (bar) 7.70101e+03 Step Time 72 72.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.80967e+01 9.40737e+01 5.46051e+01 5.42986e+01 -6.92518e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65964e+03 -1.15204e+01 -1.03148e+03 4.60562e+02 -3.99793e+03 Pressure (bar) 7.46655e+03 Step Time 73 73.00000 Step Time 74 74.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.36316e+01 9.38361e+01 5.47840e+01 5.44399e+01 -6.92931e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66020e+03 -1.65565e+01 -1.03838e+03 4.57847e+02 -4.01752e+03 Pressure (bar) 7.46931e+03 Step Time 75 75.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.11555e+01 9.35505e+01 5.50648e+01 5.45972e+01 -6.92668e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65981e+03 -2.20459e+01 -1.05290e+03 4.52614e+02 -4.03469e+03 Pressure (bar) 7.11578e+03 Step Time 76 76.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.97108e+01 9.43895e+01 5.52711e+01 5.47665e+01 -6.93269e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66062e+03 -2.78985e+01 -1.06067e+03 4.49490e+02 -4.05249e+03 Pressure (bar) 7.15282e+03 Step Time 77 77.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.80913e+01 9.38346e+01 5.54964e+01 5.48712e+01 -6.92756e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65989e+03 -3.13050e+01 -1.07302e+03 4.45309e+02 -4.06354e+03 Pressure (bar) 6.77360e+03 Step Time 78 78.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.30403e+01 9.66941e+01 5.57188e+01 5.50658e+01 -6.93636e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66110e+03 -3.78220e+01 -1.08087e+03 4.42004e+02 -4.07420e+03 Pressure (bar) 6.87019e+03 Step Time 79 79.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.29227e+01 9.56750e+01 5.59363e+01 5.51466e+01 -6.92773e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65988e+03 -3.98861e+01 -1.09305e+03 4.38280e+02 -4.08178e+03 Pressure (bar) 6.39182e+03 Step Time 80 80.00000 Step Time 81 81.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.16447e+01 9.06684e+01 5.60073e+01 5.52205e+01 -6.93416e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66077e+03 -4.35337e+01 -1.09643e+03 4.36509e+02 -4.12762e+03 Pressure (bar) 6.62029e+03 Step Time 82 82.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.92824e+01 9.52316e+01 5.68833e+01 5.57183e+01 -6.93032e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66018e+03 -5.96801e+01 -1.14041e+03 4.22373e+02 -4.15771e+03 Pressure (bar) 5.58128e+03 Step Time 83 83.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.58954e+01 9.03429e+01 5.69375e+01 5.57870e+01 -6.93960e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66146e+03 -6.34874e+01 -1.14321e+03 4.20126e+02 -4.20601e+03 Pressure (bar) 5.97800e+03 Step Time 84 84.00000 Step Time 85 85.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.98224e+01 8.93700e+01 5.71283e+01 5.58700e+01 -6.93471e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66078e+03 -6.63458e+01 -1.15383e+03 4.16967e+02 -4.21873e+03 Pressure (bar) 5.69698e+03 Step Time 86 86.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.83464e+01 9.04413e+01 5.72414e+01 5.59554e+01 -6.94170e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66174e+03 -7.04206e+01 -1.16020e+03 4.14066e+02 -4.23325e+03 Pressure (bar) 5.81796e+03 Step Time 87 87.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.88976e+01 9.03161e+01 5.74587e+01 5.60489e+01 -6.93417e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66069e+03 -7.31497e+01 -1.17245e+03 4.10982e+02 -4.23951e+03 Pressure (bar) 5.37220e+03 Step Time 88 88.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.39625e+01 9.13666e+01 5.75441e+01 5.61217e+01 -6.94422e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66208e+03 -7.72314e+01 -1.17750e+03 4.08112e+02 -4.25664e+03 Pressure (bar) 5.62218e+03 Step Time 89 89.00000 Step Time 90 90.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.31745e+01 8.75518e+01 5.76461e+01 5.61577e+01 -6.93851e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66128e+03 -7.84164e+01 -1.18408e+03 4.06656e+02 -4.27952e+03 Pressure (bar) 5.38659e+03 Step Time 91 91.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.64499e+01 9.14104e+01 5.79183e+01 5.63079e+01 -6.94641e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66237e+03 -8.58221e+01 -1.20084e+03 4.00373e+02 -4.29352e+03 Pressure (bar) 5.33552e+03 Step Time 92 92.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.84227e+01 8.75568e+01 5.80531e+01 5.63635e+01 -6.93777e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66116e+03 -8.71305e+01 -1.20915e+03 3.98816e+02 -4.31517e+03 Pressure (bar) 4.98522e+03 Step Time 93 93.00000 Step Time 94 94.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.31986e+01 8.75009e+01 5.81071e+01 5.63905e+01 -6.94328e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66192e+03 -8.95954e+01 -1.21333e+03 3.96714e+02 -4.32988e+03 Pressure (bar) 5.12150e+03 Step Time 95 95.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.40752e+01 8.79520e+01 5.83640e+01 5.65124e+01 -6.93704e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66105e+03 -9.40763e+01 -1.22966e+03 3.92547e+02 -4.34227e+03 Pressure (bar) 4.65918e+03 Step Time 96 96.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.47065e+01 8.75248e+01 5.83991e+01 5.65241e+01 -6.94504e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66216e+03 -9.65957e+01 -1.23307e+03 3.90304e+02 -4.36132e+03 Pressure (bar) 4.90361e+03 Step Time 97 97.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.34448e+01 8.91257e+01 5.86510e+01 5.66469e+01 -6.93563e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66085e+03 -1.00388e+02 -1.24900e+03 3.86829e+02 -4.36247e+03 Pressure (bar) 4.32705e+03 Step Time 98 98.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.82275e+01 8.81378e+01 5.86645e+01 5.66387e+01 -6.94727e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66247e+03 -1.03067e+02 -1.25152e+03 3.84298e+02 -4.38804e+03 Pressure (bar) 4.72200e+03 Step Time 99 99.00000 Step Time 100 100.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.60404e+01 8.60781e+01 5.87775e+01 5.66936e+01 -6.94028e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66149e+03 -1.04593e+02 -1.25925e+03 3.82961e+02 -4.40172e+03 Pressure (bar) 4.40454e+03 Step Time 101 101.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.11774e+01 8.86311e+01 5.88668e+01 5.67151e+01 -6.94882e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66268e+03 -1.08243e+02 -1.26672e+03 3.79440e+02 -4.40976e+03 Pressure (bar) 4.56759e+03 Step Time 102 102.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.18322e+01 8.65637e+01 5.90047e+01 5.67896e+01 -6.93853e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66124e+03 -1.09844e+02 -1.27602e+03 3.78175e+02 -4.42168e+03 Pressure (bar) 4.11409e+03 Step Time 103 103.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.71957e+01 8.98994e+01 5.90534e+01 5.67812e+01 -6.95097e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66297e+03 -1.13072e+02 -1.28086e+03 3.74851e+02 -4.42607e+03 Pressure (bar) 4.44269e+03 Step Time 104 104.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.33073e+01 8.82022e+01 5.92209e+01 5.68848e+01 -6.93589e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66087e+03 -1.14600e+02 -1.29181e+03 3.73895e+02 -4.43271e+03 Pressure (bar) 3.79312e+03 Step Time 105 105.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.94532e+01 9.25974e+01 5.92376e+01 5.68441e+01 -6.95407e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66340e+03 -1.17754e+02 -1.29445e+03 3.70336e+02 -4.43409e+03 Pressure (bar) 4.33760e+03 Step Time 106 106.00000 Step Time 107 107.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.35944e+01 8.51093e+01 5.93180e+01 5.68980e+01 -6.94302e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66187e+03 -1.18461e+02 -1.30081e+03 3.70060e+02 -4.47310e+03 Pressure (bar) 3.98083e+03 Step Time 108 108.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.34589e+01 9.30502e+01 5.96835e+01 5.69614e+01 -6.95598e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66367e+03 -1.29385e+02 -1.33216e+03 3.59154e+02 -4.48986e+03 Pressure (bar) 3.86771e+03 Step Time 109 109.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.02557e+01 8.52106e+01 5.97891e+01 5.70582e+01 -6.93935e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66136e+03 -1.30251e+02 -1.34024e+03 3.59177e+02 -4.52730e+03 Pressure (bar) 3.34150e+03 Step Time 110 110.00000 Step Time 111 111.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.78449e+01 8.63354e+01 5.98065e+01 5.70110e+01 -6.94920e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66274e+03 -1.32280e+02 -1.34325e+03 3.56603e+02 -4.53761e+03 Pressure (bar) 3.66757e+03 Step Time 112 112.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.69547e+01 8.60072e+01 5.99347e+01 5.71003e+01 -6.93689e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66102e+03 -1.34352e+02 -1.35402e+03 3.55469e+02 -4.54087e+03 Pressure (bar) 3.10739e+03 Step Time 113 113.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.26377e+01 8.74553e+01 5.99340e+01 5.70233e+01 -6.95126e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66303e+03 -1.36394e+02 -1.35590e+03 3.52571e+02 -4.55265e+03 Pressure (bar) 3.58387e+03 Step Time 114 114.00000 Step Time 115 115.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.49201e+01 8.42289e+01 5.99991e+01 5.70782e+01 -6.94232e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66179e+03 -1.37372e+02 -1.36190e+03 3.52255e+02 -4.56952e+03 Pressure (bar) 3.24182e+03 Step Time 116 116.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.62154e+01 8.81273e+01 6.01009e+01 5.70333e+01 -6.95235e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66319e+03 -1.41873e+02 -1.37369e+03 3.47271e+02 -4.57695e+03 Pressure (bar) 3.40334e+03 Step Time 117 117.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.91624e+01 8.43862e+01 6.01833e+01 5.71159e+01 -6.93932e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66138e+03 -1.43002e+02 -1.38135e+03 3.47145e+02 -4.59468e+03 Pressure (bar) 2.90952e+03 Step Time 118 118.00000 Step Time 119 119.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.51715e+01 8.47692e+01 6.01934e+01 5.70673e+01 -6.94686e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66243e+03 -1.44452e+02 -1.38380e+03 3.45166e+02 -4.60526e+03 Pressure (bar) 3.15356e+03 Step Time 120 120.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.39249e+01 8.48791e+01 6.03079e+01 5.71344e+01 -6.93702e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66106e+03 -1.47134e+02 -1.39575e+03 3.43392e+02 -4.61125e+03 Pressure (bar) 2.66210e+03 Step Time 121 121.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.70645e+01 8.52034e+01 6.03066e+01 5.70602e+01 -6.94806e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66260e+03 -1.48605e+02 -1.39732e+03 3.41073e+02 -4.62477e+03 Pressure (bar) 3.04484e+03 Step Time 122 122.00000 Step Time 123 123.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.58845e+01 8.37187e+01 6.03620e+01 5.71035e+01 -6.94101e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66163e+03 -1.49813e+02 -1.40343e+03 3.40483e+02 -4.63426e+03 Pressure (bar) 2.74561e+03 Step Time 124 124.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.87748e+01 8.55425e+01 6.04030e+01 5.70486e+01 -6.94876e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66271e+03 -1.52275e+02 -1.40953e+03 3.37456e+02 -4.64224e+03 Pressure (bar) 2.93467e+03 Step Time 125 125.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.90566e+01 8.38643e+01 6.04708e+01 5.71129e+01 -6.93857e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66129e+03 -1.53634e+02 -1.41707e+03 3.36994e+02 -4.65144e+03 Pressure (bar) 2.51070e+03 Step Time 126 126.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.22610e+01 8.63600e+01 6.04892e+01 5.70318e+01 -6.95012e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66291e+03 -1.55632e+02 -1.42061e+03 3.34060e+02 -4.65590e+03 Pressure (bar) 2.85759e+03 Step Time 127 127.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.55567e+01 8.46494e+01 6.05725e+01 5.71291e+01 -6.93541e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66086e+03 -1.57062e+02 -1.42972e+03 3.33933e+02 -4.66274e+03 Pressure (bar) 2.25230e+03 Step Time 128 128.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.94959e+01 8.80751e+01 6.05748e+01 5.70116e+01 -6.95242e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66323e+03 -1.58877e+02 -1.43123e+03 3.30668e+02 -4.66446e+03 Pressure (bar) 2.80533e+03 Step Time 129 129.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.87707e+01 8.67915e+01 6.06795e+01 5.71609e+01 -6.93118e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66028e+03 -1.60309e+02 -1.44220e+03 3.31145e+02 -4.66518e+03 Pressure (bar) 1.93789e+03 Step Time 130 130.00000 Step Time 131 131.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.47336e+01 8.34987e+01 6.06565e+01 5.70616e+01 -6.94360e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66202e+03 -1.61209e+02 -1.44173e+03 3.29100e+02 -4.69685e+03 Pressure (bar) 2.44691e+03 Step Time 132 132.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.92710e+01 9.01864e+01 6.10015e+01 5.71504e+01 -6.92499e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65947e+03 -1.72193e+02 -1.48770e+03 3.19894e+02 -4.70878e+03 Pressure (bar) 1.08686e+03 Step Time 133 133.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.65472e+01 8.35952e+01 6.09620e+01 5.69934e+01 -6.94364e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66207e+03 -1.73045e+02 -1.48497e+03 3.17103e+02 -4.76182e+03 Pressure (bar) 1.95821e+03 Step Time 134 134.00000 Step Time 135 135.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.91624e+01 8.42241e+01 6.10413e+01 5.70535e+01 -6.93146e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66038e+03 -1.75610e+02 -1.49674e+03 3.15443e+02 -4.76274e+03 Pressure (bar) 1.49334e+03 Step Time 136 136.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.81999e+01 8.39786e+01 6.10295e+01 5.69397e+01 -6.94510e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66229e+03 -1.76637e+02 -1.49704e+03 3.13138e+02 -4.77962e+03 Pressure (bar) 1.96854e+03 Step Time 137 137.00000 Step Time 138 138.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.81707e+01 8.25803e+01 6.10662e+01 5.69888e+01 -6.93637e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66108e+03 -1.77738e+02 -1.50347e+03 3.12848e+02 -4.78757e+03 Pressure (bar) 1.59590e+03 Step Time 139 139.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.05872e+01 8.45618e+01 6.10800e+01 5.68984e+01 -6.94606e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66243e+03 -1.79358e+02 -1.50700e+03 3.10248e+02 -4.79237e+03 Pressure (bar) 1.88467e+03 Step Time 140 140.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.24420e+01 8.29728e+01 6.11262e+01 5.69765e+01 -6.93345e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66069e+03 -1.80542e+02 -1.51473e+03 3.10202e+02 -4.79917e+03 Pressure (bar) 1.37277e+03 Step Time 141 141.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.52799e+01 8.57138e+01 6.11311e+01 5.68553e+01 -6.94783e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66269e+03 -1.81950e+02 -1.51631e+03 3.07345e+02 -4.80157e+03 Pressure (bar) 1.84556e+03 Step Time 142 142.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.11714e+01 8.42126e+01 6.11907e+01 5.69791e+01 -6.92962e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66017e+03 -1.83171e+02 -1.52573e+03 3.07793e+02 -4.80465e+03 Pressure (bar) 1.11080e+03 Step Time 143 143.00000 Step Time 144 144.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.57304e+01 8.24791e+01 6.11781e+01 5.68855e+01 -6.94018e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66164e+03 -1.83844e+02 -1.52544e+03 3.06032e+02 -4.82556e+03 Pressure (bar) 1.52933e+03 Step Time 145 145.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.52199e+01 8.62825e+01 6.13704e+01 5.69046e+01 -6.92407e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65945e+03 -1.91659e+02 -1.56125e+03 2.99135e+02 -4.84037e+03 Pressure (bar) 4.74838e+02 Step Time 146 146.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.70465e+01 8.25035e+01 6.13476e+01 5.67633e+01 -6.94001e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66167e+03 -1.92322e+02 -1.55922e+03 2.96749e+02 -4.87574e+03 Pressure (bar) 1.17863e+03 Step Time 147 147.00000 Step Time 148 148.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.56005e+01 8.25964e+01 6.13988e+01 5.68087e+01 -6.92947e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66022e+03 -1.94336e+02 -1.56958e+03 2.95397e+02 -4.87926e+03 Pressure (bar) 7.55674e+02 Step Time 149 149.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.82552e+01 8.27845e+01 6.13937e+01 5.67036e+01 -6.94116e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66185e+03 -1.95152e+02 -1.56995e+03 2.93375e+02 -4.89139e+03 Pressure (bar) 1.16730e+03 Step Time 150 150.00000 Step Time 151 151.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.82319e+01 8.16010e+01 6.14179e+01 5.67443e+01 -6.93361e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66081e+03 -1.96034e+02 -1.57556e+03 2.93101e+02 -4.89824e+03 Pressure (bar) 8.50196e+02 Step Time 152 152.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.98843e+01 8.31675e+01 6.14307e+01 5.66572e+01 -6.94192e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66198e+03 -1.97379e+02 -1.57900e+03 2.90777e+02 -4.90338e+03 Pressure (bar) 1.09998e+03 Step Time 153 153.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.13199e+01 8.17827e+01 6.14622e+01 5.67235e+01 -6.93100e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66047e+03 -1.98347e+02 -1.58585e+03 2.90699e+02 -4.90961e+03 Pressure (bar) 6.57334e+02 Step Time 154 154.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.31148e+01 8.39703e+01 6.14691e+01 5.66097e+01 -6.94341e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66220e+03 -1.99495e+02 -1.58746e+03 2.88189e+02 -4.91275e+03 Pressure (bar) 1.06814e+03 Step Time 155 155.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.76416e+01 8.25510e+01 6.15109e+01 5.67162e+01 -6.92760e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66001e+03 -2.00503e+02 -1.59584e+03 2.88513e+02 -4.91635e+03 Pressure (bar) 4.31572e+02 Step Time 156 156.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.99849e+01 8.56475e+01 6.15129e+01 5.65606e+01 -6.94595e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66257e+03 -2.01561e+02 -1.59562e+03 2.85537e+02 -4.91745e+03 Pressure (bar) 1.06293e+03 Step Time 157 157.00000 Step Time 158 158.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.70915e+01 8.12391e+01 6.15300e+01 5.66342e+01 -6.93446e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66098e+03 -2.02086e+02 -1.60074e+03 2.85977e+02 -4.93827e+03 Pressure (bar) 6.61608e+02 Step Time 159 159.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.54285e+01 8.66349e+01 6.16229e+01 5.64556e+01 -6.94659e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66271e+03 -2.06923e+02 -1.61926e+03 2.79072e+02 -4.94663e+03 Pressure (bar) 8.24927e+02 Step Time 160 160.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.14724e+01 8.11687e+01 6.16487e+01 5.65736e+01 -6.92945e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66034e+03 -2.07538e+02 -1.62613e+03 2.79860e+02 -4.97021e+03 Pressure (bar) 2.38955e+02 Step Time 161 161.00000 Step Time 162 162.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.99454e+01 8.22804e+01 6.16524e+01 5.64772e+01 -6.93948e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66174e+03 -2.08402e+02 -1.62725e+03 2.77844e+02 -4.97614e+03 Pressure (bar) 5.94172e+02 Step Time 163 163.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.61818e+01 8.16489e+01 6.16914e+01 5.65595e+01 -6.92663e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65997e+03 -2.09454e+02 -1.63537e+03 2.77741e+02 -4.97790e+03 Pressure (bar) 5.95527e+01 Step Time 164 164.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.35600e+01 8.32029e+01 6.16910e+01 5.64272e+01 -6.94144e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66204e+03 -2.10296e+02 -1.63530e+03 2.75321e+02 -4.98438e+03 Pressure (bar) 5.83429e+02 Step Time 165 165.00000 Step Time 166 166.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.80749e+01 8.06448e+01 6.17092e+01 5.64874e+01 -6.93212e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66075e+03 -2.10817e+02 -1.64007e+03 2.75520e+02 -4.99614e+03 Pressure (bar) 2.36542e+02 Step Time 167 167.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.68391e+01 8.38674e+01 6.17485e+01 5.63626e+01 -6.94247e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66221e+03 -2.13090e+02 -1.64800e+03 2.71727e+02 -4.99970e+03 Pressure (bar) 4.90953e+02 Step Time 168 168.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.12979e+01 8.06564e+01 6.17761e+01 5.64577e+01 -6.92875e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66031e+03 -2.13695e+02 -1.65434e+03 2.72189e+02 -5.01290e+03 Pressure (bar) -1.71703e+01 Step Time 169 169.00000 Step Time 170 170.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.85649e+01 8.12138e+01 6.17785e+01 5.63792e+01 -6.93672e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66143e+03 -2.14375e+02 -1.65539e+03 2.70589e+02 -5.01961e+03 Pressure (bar) 2.61345e+02 Step Time 171 171.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.50408e+01 8.09790e+01 6.18215e+01 5.64395e+01 -6.92632e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66000e+03 -2.15578e+02 -1.66389e+03 2.69986e+02 -5.02212e+03 Pressure (bar) -1.95421e+02 Step Time 172 172.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.03500e+01 8.16639e+01 6.18192e+01 5.63301e+01 -6.93814e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66166e+03 -2.16266e+02 -1.66399e+03 2.68027e+02 -5.03066e+03 Pressure (bar) 2.30251e+02 Step Time 173 173.00000 Step Time 174 174.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.88051e+01 8.02083e+01 6.18404e+01 5.63766e+01 -6.93075e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66063e+03 -2.16818e+02 -1.66858e+03 2.67966e+02 -5.03776e+03 Pressure (bar) -6.07291e+01 Step Time 175 175.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.22259e+01 8.20577e+01 6.18626e+01 5.62818e+01 -6.93911e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66182e+03 -2.18215e+02 -1.67315e+03 2.65403e+02 -5.04229e+03 Pressure (bar) 1.76549e+02 Step Time 176 176.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.07300e+01 8.01650e+01 6.18911e+01 5.63529e+01 -6.92867e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66037e+03 -2.18814e+02 -1.67883e+03 2.65531e+02 -5.05027e+03 Pressure (bar) -2.28906e+02 Step Time 177 177.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.56991e+01 8.28767e+01 6.19043e+01 5.62357e+01 -6.94078e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66207e+03 -2.19928e+02 -1.68109e+03 2.63002e+02 -5.05031e+03 Pressure (bar) 1.55094e+02 Step Time 178 178.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.46533e+01 8.04721e+01 6.19434e+01 5.63436e+01 -6.92600e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66003e+03 -2.20553e+02 -1.68813e+03 2.63457e+02 -5.05877e+03 Pressure (bar) -4.15481e+02 Step Time 179 179.00000 Step Time 180 180.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.84322e+01 8.03748e+01 6.19385e+01 5.62605e+01 -6.93466e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66124e+03 -2.21057e+02 -1.68825e+03 2.62021e+02 -5.06846e+03 Pressure (bar) -9.51029e+01 Step Time 181 181.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.83169e+01 8.08013e+01 6.20056e+01 5.63161e+01 -6.92405e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65979e+03 -2.22736e+02 -1.69967e+03 2.60688e+02 -5.07100e+03 Pressure (bar) -6.00834e+02 Step Time 182 182.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.99950e+01 8.07571e+01 6.19952e+01 5.62015e+01 -6.93635e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66151e+03 -2.23297e+02 -1.69908e+03 2.58859e+02 -5.08302e+03 Pressure (bar) -1.38634e+02 Step Time 183 183.00000 Step Time 184 184.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.02003e+01 7.96564e+01 6.20244e+01 5.62496e+01 -6.92891e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66049e+03 -2.23896e+02 -1.70414e+03 2.58674e+02 -5.08865e+03 Pressure (bar) -4.40619e+02 Step Time 185 185.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.16316e+01 8.11284e+01 6.20355e+01 5.61606e+01 -6.93752e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66170e+03 -2.24831e+02 -1.70659e+03 2.56670e+02 -5.09244e+03 Pressure (bar) -1.68495e+02 Step Time 186 186.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.24889e+01 7.97195e+01 6.20737e+01 5.62351e+01 -6.92700e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66025e+03 -2.25449e+02 -1.71265e+03 2.56707e+02 -5.09805e+03 Pressure (bar) -5.90013e+02 Step Time 187 187.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.48077e+01 8.19010e+01 6.20776e+01 5.61181e+01 -6.93934e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66198e+03 -2.26307e+02 -1.71375e+03 2.54495e+02 -5.09958e+03 Pressure (bar) -1.78965e+02 Step Time 188 188.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.69905e+01 8.01651e+01 6.21289e+01 5.62319e+01 -6.92442e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65991e+03 -2.26924e+02 -1.72108e+03 2.54882e+02 -5.10445e+03 Pressure (bar) -7.69085e+02 Step Time 189 189.00000 Step Time 190 190.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.87422e+01 7.96403e+01 6.21180e+01 5.61466e+01 -6.93323e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66115e+03 -2.27345e+02 -1.72080e+03 2.53555e+02 -5.11603e+03 Pressure (bar) -4.33931e+02 Step Time 191 191.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.10759e+01 8.05015e+01 6.22262e+01 5.61920e+01 -6.92257e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65971e+03 -2.29741e+02 -1.73679e+03 2.51069e+02 -5.12210e+03 Pressure (bar) -1.00138e+03 Step Time 192 192.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.00388e+01 7.98691e+01 6.22064e+01 5.60737e+01 -6.93498e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66145e+03 -2.30220e+02 -1.73574e+03 2.49362e+02 -5.13679e+03 Pressure (bar) -5.16702e+02 Step Time 193 193.00000 Step Time 194 194.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.17524e+01 7.90719e+01 6.22466e+01 5.61231e+01 -6.92756e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66043e+03 -2.30874e+02 -1.74131e+03 2.49021e+02 -5.14132e+03 Pressure (bar) -8.24954e+02 Step Time 195 195.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.14273e+01 8.01932e+01 6.22484e+01 5.60351e+01 -6.93630e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66166e+03 -2.31569e+02 -1.74264e+03 2.47334e+02 -5.14557e+03 Pressure (bar) -5.32107e+02 Step Time 196 196.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.44071e+01 7.92278e+01 6.22997e+01 5.61133e+01 -6.92576e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66020e+03 -2.32200e+02 -1.74909e+03 2.47263e+02 -5.14911e+03 Pressure (bar) -9.65984e+02 Step Time 197 197.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.43260e+01 8.09152e+01 6.22927e+01 5.59943e+01 -6.93826e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66196e+03 -2.32893e+02 -1.74939e+03 2.45290e+02 -5.15236e+03 Pressure (bar) -5.35122e+02 Step Time 198 198.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.94739e+01 7.98080e+01 6.23605e+01 5.61143e+01 -6.92328e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65988e+03 -2.33490e+02 -1.75699e+03 2.45595e+02 -5.15393e+03 Pressure (bar) -1.14077e+03 Step Time 199 199.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.03099e+01 8.23744e+01 6.23409e+01 5.59509e+01 -6.94112e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66239e+03 -2.34188e+02 -1.75585e+03 2.43210e+02 -5.15518e+03 Pressure (bar) -5.14935e+02 Step Time 200 200.00000 Step Time 201 201.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.97224e+01 7.86207e+01 6.23747e+01 5.60318e+01 -6.93046e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66091e+03 -2.34480e+02 -1.76043e+03 2.43586e+02 -5.17241e+03 Pressure (bar) -8.91808e+02 Step Time 202 202.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.49699e+01 8.31062e+01 6.24788e+01 5.58708e+01 -6.94250e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66266e+03 -2.37671e+02 -1.77578e+03 2.38006e+02 -5.17862e+03 Pressure (bar) -6.96992e+02 Step Time 203 203.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.23437e+01 7.83287e+01 6.25318e+01 5.59886e+01 -6.92772e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66061e+03 -2.37984e+02 -1.78158e+03 2.38583e+02 -5.19932e+03 Pressure (bar) -1.20370e+03 Step Time 204 204.00000 Step Time 205 205.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.25636e+01 7.95338e+01 6.25295e+01 5.58975e+01 -6.93651e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66185e+03 -2.38650e+02 -1.78279e+03 2.36936e+02 -5.20276e+03 Pressure (bar) -8.98491e+02 Step Time 206 206.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.48256e+01 7.84449e+01 6.25895e+01 5.59795e+01 -6.92606e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66041e+03 -2.39161e+02 -1.78885e+03 2.36924e+02 -5.20658e+03 Pressure (bar) -1.32401e+03 Step Time 207 207.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.56815e+01 8.03055e+01 6.25749e+01 5.58569e+01 -6.93857e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66217e+03 -2.39813e+02 -1.78909e+03 2.35051e+02 -5.20854e+03 Pressure (bar) -8.95251e+02 Step Time 208 208.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.98236e+01 7.90235e+01 6.26560e+01 5.59817e+01 -6.92369e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66010e+03 -2.40299e+02 -1.79638e+03 2.35374e+02 -5.21084e+03 Pressure (bar) -1.49254e+03 Step Time 209 209.00000 Step Time 210 210.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.01171e+01 7.81717e+01 6.26297e+01 5.58907e+01 -6.93260e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66136e+03 -2.40636e+02 -1.79571e+03 2.34222e+02 -5.22361e+03 Pressure (bar) -1.14609e+03 Step Time 211 211.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.45325e+01 7.94195e+01 6.28118e+01 5.59298e+01 -6.92229e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65999e+03 -2.43335e+02 -1.81584e+03 2.30768e+02 -5.23262e+03 Pressure (bar) -1.76649e+03 Step Time 212 212.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.14073e+01 7.83080e+01 6.27674e+01 5.58020e+01 -6.93477e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66175e+03 -2.43722e+02 -1.81425e+03 2.29290e+02 -5.24908e+03 Pressure (bar) -1.26018e+03 Step Time 213 213.00000 Step Time 214 214.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.40393e+01 7.77110e+01 6.28281e+01 5.58557e+01 -6.92745e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66074e+03 -2.44282e+02 -1.81985e+03 2.28887e+02 -5.25248e+03 Pressure (bar) -1.56228e+03 Step Time 215 215.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.27037e+01 7.86206e+01 6.28128e+01 5.57625e+01 -6.93631e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66199e+03 -2.44794e+02 -1.82043e+03 2.27502e+02 -5.25675e+03 Pressure (bar) -1.25718e+03 Step Time 216 216.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.70776e+01 7.79764e+01 6.28901e+01 5.58482e+01 -6.92584e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66055e+03 -2.45302e+02 -1.82686e+03 2.27384e+02 -5.25846e+03 Pressure (bar) -1.69483e+03 Step Time 217 217.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.56395e+01 7.93655e+01 6.28588e+01 5.57204e+01 -6.93846e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66233e+03 -2.45834e+02 -1.82646e+03 2.25729e+02 -5.26224e+03 Pressure (bar) -1.24890e+03 Step Time 218 218.00000 Step Time 219 219.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.12112e+01 7.73394e+01 6.29020e+01 5.57805e+01 -6.93098e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66129e+03 -2.46069e+02 -1.83020e+03 2.25822e+02 -5.27144e+03 Pressure (bar) -1.52893e+03 Step Time 220 220.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.83435e+01 7.98198e+01 6.29563e+01 5.56582e+01 -6.93989e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66259e+03 -2.47807e+02 -1.83910e+03 2.22484e+02 -5.27718e+03 Pressure (bar) -1.33858e+03 Step Time 221 221.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.29414e+01 7.71522e+01 6.30190e+01 5.57463e+01 -6.92937e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66113e+03 -2.48059e+02 -1.84389e+03 2.22699e+02 -5.28845e+03 Pressure (bar) -1.72394e+03 Step Time 222 222.00000 Step Time 223 223.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.22589e+01 7.78346e+01 6.30112e+01 5.56741e+01 -6.93570e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66203e+03 -2.48541e+02 -1.84513e+03 2.21528e+02 -5.29233e+03 Pressure (bar) -1.51008e+03 Step Time 224 224.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.45903e+01 7.71870e+01 6.30771e+01 5.57317e+01 -6.92827e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66101e+03 -2.48988e+02 -1.85047e+03 2.21235e+02 -5.29558e+03 Pressure (bar) -1.82521e+03 Step Time 225 225.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.38535e+01 7.82328e+01 6.30555e+01 5.56342e+01 -6.93727e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66228e+03 -2.49477e+02 -1.85101e+03 2.19899e+02 -5.29903e+03 Pressure (bar) -1.51551e+03 Step Time 226 226.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.77158e+01 7.74736e+01 6.31413e+01 5.57240e+01 -6.92666e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66081e+03 -2.49889e+02 -1.85718e+03 2.19836e+02 -5.30092e+03 Pressure (bar) -1.95458e+03 Step Time 227 227.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.71887e+01 7.90683e+01 6.30997e+01 5.55905e+01 -6.93950e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66263e+03 -2.50392e+02 -1.85666e+03 2.18262e+02 -5.30341e+03 Pressure (bar) -1.50271e+03 Step Time 228 228.00000 Step Time 229 229.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.17896e+01 7.68386e+01 6.31483e+01 5.56528e+01 -6.93191e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66157e+03 -2.50584e+02 -1.86033e+03 2.18362e+02 -5.31362e+03 Pressure (bar) -1.78298e+03 Step Time 230 230.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.02448e+01 7.95488e+01 6.32190e+01 5.55124e+01 -6.94101e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66292e+03 -2.52536e+02 -1.87167e+03 2.14560e+02 -5.32098e+03 Pressure (bar) -1.61952e+03 Step Time 231 231.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.36033e+01 7.66198e+01 6.32903e+01 5.56030e+01 -6.93037e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66144e+03 -2.52738e+02 -1.87635e+03 2.14760e+02 -5.33358e+03 Pressure (bar) -2.00041e+03 Step Time 232 232.00000 Step Time 233 233.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.33069e+01 7.73900e+01 6.32773e+01 5.55263e+01 -6.93680e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66236e+03 -2.53198e+02 -1.87759e+03 2.13621e+02 -5.33695e+03 Pressure (bar) -1.78085e+03 Step Time 234 234.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.52663e+01 7.66662e+01 6.33484e+01 5.55862e+01 -6.92929e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66132e+03 -2.53553e+02 -1.88263e+03 2.13393e+02 -5.34017e+03 Pressure (bar) -2.09463e+03 Step Time 235 235.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.51432e+01 7.78545e+01 6.33185e+01 5.54838e+01 -6.93843e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66262e+03 -2.54011e+02 -1.88311e+03 2.12126e+02 -5.34275e+03 Pressure (bar) -1.78159e+03 Step Time 236 236.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.85207e+01 7.69918e+01 6.34135e+01 5.55769e+01 -6.92768e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66112e+03 -2.54341e+02 -1.88908e+03 2.12092e+02 -5.34488e+03 Pressure (bar) -2.22196e+03 Step Time 237 237.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.89377e+01 7.87964e+01 6.33595e+01 5.54376e+01 -6.94071e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66297e+03 -2.54808e+02 -1.88841e+03 2.10619e+02 -5.34598e+03 Pressure (bar) -1.76479e+03 Step Time 238 238.00000 Step Time 239 239.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.24585e+01 7.63458e+01 6.34141e+01 5.55016e+01 -6.93302e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66190e+03 -2.54962e+02 -1.89203e+03 2.10714e+02 -5.35738e+03 Pressure (bar) -2.04456e+03 Step Time 240 240.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.24250e+01 7.93131e+01 6.35077e+01 5.53327e+01 -6.94229e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66330e+03 -2.57182e+02 -1.90693e+03 2.06264e+02 -5.36751e+03 Pressure (bar) -1.92305e+03 Step Time 241 241.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.44385e+01 7.61040e+01 6.35886e+01 5.54253e+01 -6.93157e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66180e+03 -2.57337e+02 -1.91150e+03 2.06426e+02 -5.38158e+03 Pressure (bar) -2.29484e+03 Step Time 242 242.00000 Step Time 243 243.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.44882e+01 7.69517e+01 6.35688e+01 5.53438e+01 -6.93808e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66273e+03 -2.57762e+02 -1.91264e+03 2.05339e+02 -5.38438e+03 Pressure (bar) -2.06604e+03 Step Time 244 244.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.61178e+01 7.61631e+01 6.36460e+01 5.54054e+01 -6.93050e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66168e+03 -2.58039e+02 -1.91748e+03 2.05150e+02 -5.38765e+03 Pressure (bar) -2.37938e+03 Step Time 245 245.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.66013e+01 7.74919e+01 6.36059e+01 5.52980e+01 -6.93975e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66300e+03 -2.58457e+02 -1.91785e+03 2.03974e+02 -5.38928e+03 Pressure (bar) -2.06281e+03 Step Time 246 246.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.95503e+01 7.65414e+01 6.37116e+01 5.53941e+01 -6.92889e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66148e+03 -2.58712e+02 -1.92368e+03 2.03947e+02 -5.39166e+03 Pressure (bar) -2.50396e+03 Step Time 247 247.00000 Step Time 248 248.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.30135e+01 7.60520e+01 6.36686e+01 5.53163e+01 -6.93548e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66242e+03 -2.58930e+02 -1.92324e+03 2.03253e+02 -5.40022e+03 Pressure (bar) -2.24947e+03 Step Time 249 249.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.31061e+01 7.68820e+01 6.38412e+01 5.53255e+01 -6.92807e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66145e+03 -2.60325e+02 -1.93822e+03 2.00829e+02 -5.40693e+03 Pressure (bar) -2.69340e+03 Step Time 250 250.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.39463e+01 7.62022e+01 6.37739e+01 5.52165e+01 -6.93739e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66277e+03 -2.60576e+02 -1.93706e+03 1.99960e+02 -5.41825e+03 Pressure (bar) -2.31896e+03 Step Time 251 251.00000 Step Time 252 252.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.59350e+01 7.57731e+01 6.38431e+01 5.52540e+01 -6.93196e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66202e+03 -2.60880e+02 -1.94163e+03 1.99547e+02 -5.42111e+03 Pressure (bar) -2.54907e+03 Step Time 253 253.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.48830e+01 7.64458e+01 6.38098e+01 5.51709e+01 -6.93864e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66298e+03 -2.61200e+02 -1.94221e+03 1.98665e+02 -5.42435e+03 Pressure (bar) -2.31736e+03 Step Time 254 254.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.81573e+01 7.59688e+01 6.39004e+01 5.52345e+01 -6.93083e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66189e+03 -2.61470e+02 -1.94746e+03 1.98397e+02 -5.42610e+03 Pressure (bar) -2.64791e+03 Step Time 255 255.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.69658e+01 7.69923e+01 6.38440e+01 5.51224e+01 -6.94035e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66325e+03 -2.61805e+02 -1.94723e+03 1.97385e+02 -5.42892e+03 Pressure (bar) -2.30939e+03 Step Time 256 256.00000 Step Time 257 257.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.39960e+01 7.55582e+01 6.38980e+01 5.51685e+01 -6.93475e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66247e+03 -2.61925e+02 -1.95030e+03 1.97323e+02 -5.43569e+03 Pressure (bar) -2.52298e+03 Step Time 258 258.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.90621e+01 7.73705e+01 6.39265e+01 5.50397e+01 -6.94164e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66350e+03 -2.62999e+02 -1.95837e+03 1.94862e+02 -5.44155e+03 Pressure (bar) -2.37992e+03 Step Time 259 259.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.53805e+01 7.54515e+01 6.40040e+01 5.51083e+01 -6.93370e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66239e+03 -2.63120e+02 -1.96231e+03 1.94837e+02 -5.44997e+03 Pressure (bar) -2.67520e+03 Step Time 260 260.00000 Step Time 261 261.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.48028e+01 7.59639e+01 6.39824e+01 5.50417e+01 -6.93854e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66309e+03 -2.63410e+02 -1.96344e+03 1.94065e+02 -5.45302e+03 Pressure (bar) -2.50998e+03 Step Time 262 262.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.66458e+01 7.54938e+01 6.40552e+01 5.50829e+01 -6.93291e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66230e+03 -2.63643e+02 -1.96784e+03 1.93726e+02 -5.45571e+03 Pressure (bar) -2.75142e+03 Step Time 263 263.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.59854e+01 7.62783e+01 6.40150e+01 5.49952e+01 -6.93981e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66329e+03 -2.63939e+02 -1.96836e+03 1.92883e+02 -5.45838e+03 Pressure (bar) -2.51226e+03 Step Time 264 264.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.90245e+01 7.57227e+01 6.41125e+01 5.50633e+01 -6.93172e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66217e+03 -2.64145e+02 -1.97348e+03 1.92653e+02 -5.46015e+03 Pressure (bar) -2.85009e+03 Step Time 265 265.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.84523e+01 7.69158e+01 6.40460e+01 5.49456e+01 -6.94157e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66357e+03 -2.64453e+02 -1.97310e+03 1.91702e+02 -5.46201e+03 Pressure (bar) -2.50016e+03 Step Time 266 266.00000 Step Time 267 267.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.46235e+01 7.52861e+01 6.41045e+01 5.49941e+01 -6.93577e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66276e+03 -2.64544e+02 -1.97616e+03 1.91645e+02 -5.46975e+03 Pressure (bar) -2.71768e+03 Step Time 268 268.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.09452e+01 7.73499e+01 6.41441e+01 5.48417e+01 -6.94293e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66384e+03 -2.65705e+02 -1.98655e+03 1.88795e+02 -5.47697e+03 Pressure (bar) -2.59202e+03 Step Time 269 269.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.61418e+01 7.51697e+01 6.42292e+01 5.49138e+01 -6.93471e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66269e+03 -2.65790e+02 -1.99048e+03 1.88760e+02 -5.48668e+03 Pressure (bar) -2.88932e+03 Step Time 270 270.00000 Step Time 271 271.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.58311e+01 7.57607e+01 6.42021e+01 5.48425e+01 -6.93972e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66341e+03 -2.66055e+02 -1.99159e+03 1.88010e+02 -5.48935e+03 Pressure (bar) -2.71533e+03 Step Time 272 272.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.74601e+01 7.52275e+01 6.42795e+01 5.48873e+01 -6.93388e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66260e+03 -2.66225e+02 -1.99582e+03 1.87719e+02 -5.49201e+03 Pressure (bar) -2.96133e+03 Step Time 273 273.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.72448e+01 7.61400e+01 6.42311e+01 5.47947e+01 -6.94102e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66363e+03 -2.66491e+02 -1.99627e+03 1.86925e+02 -5.49399e+03 Pressure (bar) -2.71365e+03 Step Time 274 274.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.00276e+01 7.55003e+01 6.43369e+01 5.48676e+01 -6.93264e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66245e+03 -2.66638e+02 -2.00130e+03 1.86720e+02 -5.49587e+03 Pressure (bar) -3.05960e+03 Step Time 275 275.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.01610e+01 7.68837e+01 6.42585e+01 5.47438e+01 -6.94285e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66391e+03 -2.66915e+02 -2.00076e+03 1.85842e+02 -5.49664e+03 Pressure (bar) -2.69700e+03 Step Time 276 276.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.50029e+01 7.62132e+01 6.44070e+01 5.48583e+01 -6.93081e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66222e+03 -2.67029e+02 -2.00693e+03 1.85764e+02 -5.49687e+03 Pressure (bar) -3.18818e+03 Step Time 277 277.00000 Step Time 278 278.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.52068e+01 7.51351e+01 6.43321e+01 5.47656e+01 -6.93811e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66326e+03 -2.67186e+02 -2.00594e+03 1.85232e+02 -5.50866e+03 Pressure (bar) -2.89180e+03 Step Time 279 279.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.03022e+01 7.69198e+01 6.45515e+01 5.47610e+01 -6.92982e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66217e+03 -2.68190e+02 -2.02316e+03 1.82639e+02 -5.51128e+03 Pressure (bar) -3.39766e+03 Step Time 280 280.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.63969e+01 7.53844e+01 6.44381e+01 5.46305e+01 -6.94020e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66365e+03 -2.68373e+02 -2.02124e+03 1.81983e+02 -5.52737e+03 Pressure (bar) -2.95926e+03 Step Time 281 281.00000 Step Time 282 282.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.96093e+01 7.51300e+01 6.45289e+01 5.46755e+01 -6.93412e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66280e+03 -2.68532e+02 -2.02597e+03 1.81579e+02 -5.52871e+03 Pressure (bar) -3.21166e+03 Step Time 283 283.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.76483e+01 7.57391e+01 6.44636e+01 5.45787e+01 -6.94158e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66387e+03 -2.68731e+02 -2.02579e+03 1.80935e+02 -5.53197e+03 Pressure (bar) -2.94206e+03 Step Time 284 284.00000 Step Time 285 285.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.62500e+01 7.48073e+01 6.45191e+01 5.46140e+01 -6.93719e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66325e+03 -2.68795e+02 -2.02854e+03 1.80786e+02 -5.53655e+03 Pressure (bar) -3.11413e+03 Step Time 286 286.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.90567e+01 7.60549e+01 6.45097e+01 5.45094e+01 -6.94261e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66406e+03 -2.69242e+02 -2.03320e+03 1.79410e+02 -5.53990e+03 Pressure (bar) -2.97277e+03 Step Time 287 287.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.73947e+01 7.47964e+01 6.45887e+01 5.45638e+01 -6.93632e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66317e+03 -2.69298e+02 -2.03673e+03 1.79265e+02 -5.54553e+03 Pressure (bar) -3.21467e+03 Step Time 288 288.00000 Step Time 289 289.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.64451e+01 7.51153e+01 6.45600e+01 5.45061e+01 -6.94015e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66373e+03 -2.69452e+02 -2.03756e+03 1.78762e+02 -5.54829e+03 Pressure (bar) -3.08217e+03 Step Time 290 290.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.84791e+01 7.48562e+01 6.46328e+01 5.45338e+01 -6.93569e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66311e+03 -2.69588e+02 -2.04178e+03 1.78341e+02 -5.55057e+03 Pressure (bar) -3.27929e+03 Step Time 291 291.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.72022e+01 7.53375e+01 6.45855e+01 5.44574e+01 -6.94117e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66390e+03 -2.69753e+02 -2.04216e+03 1.77789e+02 -5.55338e+03 Pressure (bar) -3.08464e+03 Step Time 292 292.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.04082e+01 7.50499e+01 6.46823e+01 5.45089e+01 -6.93473e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66300e+03 -2.69858e+02 -2.04687e+03 1.77448e+02 -5.55457e+03 Pressure (bar) -3.35916e+03 Step Time 293 293.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.88195e+01 7.57865e+01 6.46081e+01 5.44066e+01 -6.94257e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66412e+03 -2.70038e+02 -2.04656e+03 1.76835e+02 -5.55721e+03 Pressure (bar) -3.07441e+03 Step Time 294 294.00000 Step Time 295 295.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.67958e+01 7.46960e+01 6.46676e+01 5.44452e+01 -6.93794e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66347e+03 -2.70076e+02 -2.04930e+03 1.76698e+02 -5.56248e+03 Pressure (bar) -3.25277e+03 Step Time 296 296.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.05154e+01 7.61510e+01 6.46595e+01 5.43262e+01 -6.94364e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66432e+03 -2.70509e+02 -2.05505e+03 1.75157e+02 -5.56601e+03 Pressure (bar) -3.11285e+03 Step Time 297 297.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.80242e+01 7.46784e+01 6.47450e+01 5.43853e+01 -6.93702e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66339e+03 -2.70535e+02 -2.05860e+03 1.75018e+02 -5.57260e+03 Pressure (bar) -3.36313e+03 Step Time 298 298.00000 Step Time 299 299.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.72645e+01 7.50660e+01 6.47117e+01 5.43233e+01 -6.94105e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66397e+03 -2.70671e+02 -2.05945e+03 1.74521e+02 -5.57515e+03 Pressure (bar) -3.22276e+03 Step Time 300 300.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.91679e+01 7.47492e+01 6.47878e+01 5.43562e+01 -6.93633e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66331e+03 -2.70752e+02 -2.06345e+03 1.74163e+02 -5.57723e+03 Pressure (bar) -3.42632e+03 Step Time 301 301.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.81933e+01 7.53373e+01 6.47334e+01 5.42749e+01 -6.94210e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66414e+03 -2.70896e+02 -2.06378e+03 1.73632e+02 -5.57959e+03 Pressure (bar) -3.22102e+03 Step Time 302 302.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.12573e+01 7.49741e+01 6.48370e+01 5.43327e+01 -6.93530e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66319e+03 -2.70952e+02 -2.06840e+03 1.73330e+02 -5.58075e+03 Pressure (bar) -3.50650e+03 Step Time 303 303.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.01547e+01 7.58704e+01 6.47525e+01 5.42238e+01 -6.94357e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66438e+03 -2.71110e+02 -2.06795e+03 1.72753e+02 -5.58262e+03 Pressure (bar) -3.20655e+03 Step Time 304 304.00000 Step Time 305 305.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.73784e+01 7.45949e+01 6.48164e+01 5.42659e+01 -6.93867e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66368e+03 -2.71125e+02 -2.07070e+03 1.72623e+02 -5.58877e+03 Pressure (bar) -3.39166e+03 Step Time 306 306.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.22049e+01 7.63031e+01 6.48108e+01 5.41268e+01 -6.94469e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66459e+03 -2.71526e+02 -2.07804e+03 1.70845e+02 -5.59281e+03 Pressure (bar) -3.25594e+03 Step Time 307 307.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.87157e+01 7.45794e+01 6.49036e+01 5.41909e+01 -6.93769e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66360e+03 -2.71523e+02 -2.08164e+03 1.70707e+02 -5.60060e+03 Pressure (bar) -3.51476e+03 Step Time 308 308.00000 Step Time 309 309.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.81884e+01 7.50487e+01 6.48647e+01 5.41242e+01 -6.94195e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66422e+03 -2.71634e+02 -2.08249e+03 1.70218e+02 -5.60284e+03 Pressure (bar) -3.36488e+03 Step Time 310 310.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.99232e+01 7.46636e+01 6.49452e+01 5.41624e+01 -6.93695e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66351e+03 -2.71668e+02 -2.08636e+03 1.69905e+02 -5.60488e+03 Pressure (bar) -3.57619e+03 Step Time 311 311.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.93244e+01 7.53780e+01 6.48826e+01 5.40756e+01 -6.94304e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66439e+03 -2.71788e+02 -2.08661e+03 1.69401e+02 -5.60667e+03 Pressure (bar) -3.35948e+03 Step Time 312 312.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.21946e+01 7.49249e+01 6.49942e+01 5.41401e+01 -6.93584e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66338e+03 -2.71796e+02 -2.09120e+03 1.69127e+02 -5.60793e+03 Pressure (bar) -3.65766e+03 Step Time 313 313.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.16947e+01 7.60097e+01 6.48979e+01 5.40243e+01 -6.94458e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66463e+03 -2.71930e+02 -2.09057e+03 1.68592e+02 -5.60886e+03 Pressure (bar) -3.34053e+03 Step Time 314 314.00000 Step Time 315 315.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.80184e+01 7.45182e+01 6.49671e+01 5.40702e+01 -6.93940e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66390e+03 -2.71923e+02 -2.09337e+03 1.68465e+02 -5.61609e+03 Pressure (bar) -3.53294e+03 Step Time 316 316.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.41820e+01 7.65279e+01 6.49668e+01 5.39025e+01 -6.94576e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66486e+03 -2.72247e+02 -2.10319e+03 1.66331e+02 -5.62133e+03 Pressure (bar) -3.40933e+03 Step Time 317 317.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.95160e+01 7.45106e+01 6.50680e+01 5.39721e+01 -6.93836e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66381e+03 -2.72214e+02 -2.10682e+03 1.66185e+02 -5.63054e+03 Pressure (bar) -3.67552e+03 Step Time 318 318.00000 Step Time 319 319.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.92501e+01 7.50708e+01 6.50223e+01 5.39003e+01 -6.94286e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66446e+03 -2.72293e+02 -2.10765e+03 1.65712e+02 -5.63240e+03 Pressure (bar) -3.51369e+03 Step Time 320 320.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.07886e+01 7.46087e+01 6.51084e+01 5.39440e+01 -6.93756e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66372e+03 -2.72283e+02 -2.11143e+03 1.65432e+02 -5.63449e+03 Pressure (bar) -3.73355e+03 Step Time 321 321.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.06333e+01 7.54687e+01 6.50361e+01 5.38513e+01 -6.94401e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66465e+03 -2.72372e+02 -2.11159e+03 1.64963e+02 -5.63560e+03 Pressure (bar) -3.50416e+03 Step Time 322 322.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.32719e+01 7.49138e+01 6.51572e+01 5.39230e+01 -6.93638e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66357e+03 -2.72336e+02 -2.11618e+03 1.64706e+02 -5.63705e+03 Pressure (bar) -3.81647e+03 Step Time 323 323.00000 Step Time 324 324.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.84937e+01 7.45713e+01 6.50945e+01 5.38568e+01 -6.94100e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66423e+03 -2.72392e+02 -2.11576e+03 1.64451e+02 -5.64286e+03 Pressure (bar) -3.63292e+03 Step Time 325 325.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.60329e+01 7.52709e+01 6.52408e+01 5.38335e+01 -6.93563e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66351e+03 -2.72434e+02 -2.12789e+03 1.62797e+02 -5.64759e+03 Pressure (bar) -3.93993e+03 Step Time 326 326.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.91551e+01 7.47711e+01 6.51471e+01 5.37410e+01 -6.94226e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66446e+03 -2.72501e+02 -2.12688e+03 1.62497e+02 -5.65547e+03 Pressure (bar) -3.66778e+03 Step Time 327 327.00000 Step Time 328 328.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.09259e+01 7.45431e+01 6.52181e+01 5.37654e+01 -6.93835e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66391e+03 -2.72474e+02 -2.13056e+03 1.62129e+02 -5.65730e+03 Pressure (bar) -3.83278e+03 Step Time 329 329.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.97680e+01 7.49782e+01 6.51601e+01 5.36925e+01 -6.94312e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66460e+03 -2.72522e+02 -2.13086e+03 1.61771e+02 -5.65955e+03 Pressure (bar) -3.66000e+03 Step Time 330 330.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.26115e+01 7.47329e+01 6.52577e+01 5.37394e+01 -6.93747e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66380e+03 -2.72473e+02 -2.13508e+03 1.61440e+02 -5.66052e+03 Pressure (bar) -3.89909e+03 Step Time 331 331.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.11467e+01 7.53908e+01 6.51700e+01 5.36420e+01 -6.94433e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66479e+03 -2.72534e+02 -2.13472e+03 1.61064e+02 -5.66258e+03 Pressure (bar) -3.64570e+03 Step Time 332 332.00000 Step Time 333 333.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.94936e+01 7.44611e+01 6.52320e+01 5.36776e+01 -6.94026e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66421e+03 -2.72497e+02 -2.13720e+03 1.60905e+02 -5.66708e+03 Pressure (bar) -3.80227e+03 Step Time 334 334.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.26242e+01 7.57530e+01 6.52014e+01 5.35586e+01 -6.94522e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66495e+03 -2.72510e+02 -2.14252e+03 1.59750e+02 -5.67004e+03 Pressure (bar) -3.67149e+03 Step Time 335 335.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.06058e+01 7.44916e+01 6.52910e+01 5.36138e+01 -6.93937e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66412e+03 -2.72449e+02 -2.14575e+03 1.59568e+02 -5.67569e+03 Pressure (bar) -3.89263e+03 Step Time 336 336.00000 Step Time 337 337.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.98974e+01 7.48449e+01 6.52483e+01 5.35539e+01 -6.94291e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66463e+03 -2.72466e+02 -2.14648e+03 1.59230e+02 -5.67775e+03 Pressure (bar) -3.76603e+03 Step Time 338 338.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.16190e+01 7.45749e+01 6.53236e+01 5.35842e+01 -6.93872e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66404e+03 -2.72406e+02 -2.15008e+03 1.58908e+02 -5.67945e+03 Pressure (bar) -3.94419e+03 Step Time 339 339.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.06946e+01 7.51047e+01 6.52579e+01 5.35062e+01 -6.94381e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66478e+03 -2.72432e+02 -2.15030e+03 1.58566e+02 -5.68133e+03 Pressure (bar) -3.75935e+03 Step Time 340 340.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.34530e+01 7.47878e+01 6.53628e+01 5.35601e+01 -6.93777e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66392e+03 -2.72348e+02 -2.15449e+03 1.58263e+02 -5.68227e+03 Pressure (bar) -4.01146e+03 Step Time 341 341.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.23717e+01 7.55901e+01 6.52641e+01 5.34559e+01 -6.94508e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66498e+03 -2.72389e+02 -2.15398e+03 1.57913e+02 -5.68369e+03 Pressure (bar) -3.74147e+03 Step Time 342 342.00000 Step Time 343 343.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.00736e+01 7.44928e+01 6.53309e+01 5.34955e+01 -6.94073e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66436e+03 -2.72335e+02 -2.15649e+03 1.57759e+02 -5.68897e+03 Pressure (bar) -3.90597e+03 Step Time 344 344.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.41662e+01 7.60223e+01 6.52975e+01 5.33563e+01 -6.94601e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66514e+03 -2.72225e+02 -2.16327e+03 1.56416e+02 -5.69233e+03 Pressure (bar) -3.77497e+03 Step Time 345 345.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.12968e+01 7.45330e+01 6.53948e+01 5.34169e+01 -6.93976e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66425e+03 -2.72140e+02 -2.16657e+03 1.56232e+02 -5.69903e+03 Pressure (bar) -4.00647e+03 Step Time 346 346.00000 Step Time 347 347.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.07706e+01 7.49612e+01 6.53457e+01 5.33521e+01 -6.94354e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66480e+03 -2.72129e+02 -2.16730e+03 1.55901e+02 -5.70084e+03 Pressure (bar) -3.86957e+03 Step Time 348 348.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.23722e+01 7.46280e+01 6.54257e+01 5.33880e+01 -6.93905e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66417e+03 -2.72037e+02 -2.17080e+03 1.55611e+02 -5.70251e+03 Pressure (bar) -4.05692e+03 Step Time 349 349.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.17473e+01 7.52729e+01 6.53511e+01 5.33041e+01 -6.94448e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66495e+03 -2.72038e+02 -2.17094e+03 1.55290e+02 -5.70391e+03 Pressure (bar) -3.85920e+03 Step Time 350 350.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.43781e+01 7.48728e+01 6.54644e+01 5.33651e+01 -6.93802e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66403e+03 -2.71920e+02 -2.17514e+03 1.55004e+02 -5.70494e+03 Pressure (bar) -4.12533e+03 Step Time 351 351.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.37820e+01 7.58467e+01 6.53532e+01 5.32534e+01 -6.94583e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66516e+03 -2.71939e+02 -2.17445e+03 1.54688e+02 -5.70556e+03 Pressure (bar) -3.83686e+03 Step Time 352 352.00000 Step Time 353 353.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.07078e+01 7.45540e+01 6.54253e+01 5.32972e+01 -6.94118e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66449e+03 -2.71868e+02 -2.17701e+03 1.54535e+02 -5.71180e+03 Pressure (bar) -4.00979e+03 Step Time 354 354.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.59682e+01 7.63714e+01 6.53883e+01 5.31278e+01 -6.94679e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66533e+03 -2.71549e+02 -2.18605e+03 1.52911e+02 -5.71611e+03 Pressure (bar) -3.88548e+03 Step Time 355 355.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.20872e+01 7.46161e+01 6.54943e+01 5.31945e+01 -6.94010e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66438e+03 -2.71439e+02 -2.18942e+03 1.52720e+02 -5.72407e+03 Pressure (bar) -4.12677e+03 Step Time 356 356.00000 Step Time 357 357.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.17685e+01 7.51285e+01 6.54376e+01 5.31242e+01 -6.94414e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66496e+03 -2.71395e+02 -2.19010e+03 1.52403e+02 -5.72554e+03 Pressure (bar) -3.97759e+03 Step Time 358 358.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.32284e+01 7.47243e+01 6.55235e+01 5.31658e+01 -6.93934e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66428e+03 -2.71272e+02 -2.19356e+03 1.52135e+02 -5.72727e+03 Pressure (bar) -4.17497e+03 Step Time 359 359.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.29608e+01 7.55023e+01 6.54384e+01 5.30753e+01 -6.94514e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66512e+03 -2.71246e+02 -2.19360e+03 1.51841e+02 -5.72809e+03 Pressure (bar) -3.96378e+03 Step Time 360 360.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.54327e+01 7.50083e+01 6.55614e+01 5.31440e+01 -6.93822e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66413e+03 -2.71093e+02 -2.19783e+03 1.51566e+02 -5.72928e+03 Pressure (bar) -4.24534e+03 Step Time 361 361.00000 Step Time 362 362.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.11761e+01 7.47354e+01 6.54914e+01 5.30798e+01 -6.94239e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66473e+03 -2.71096e+02 -2.19737e+03 1.51416e+02 -5.73424e+03 Pressure (bar) -4.07763e+03 Step Time 363 363.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.78862e+01 7.53757e+01 6.56131e+01 5.30559e+01 -6.93742e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66404e+03 -2.70606e+02 -2.20810e+03 1.50122e+02 -5.73763e+03 Pressure (bar) -4.34238e+03 Step Time 364 364.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.17466e+01 7.49765e+01 6.55100e+01 5.29663e+01 -6.94342e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66491e+03 -2.70614e+02 -2.20708e+03 1.49956e+02 -5.74440e+03 Pressure (bar) -4.09441e+03 Step Time 365 365.00000 Step Time 366 366.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.33943e+01 7.47812e+01 6.55781e+01 5.29894e+01 -6.93984e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66440e+03 -2.70459e+02 -2.21045e+03 1.49635e+02 -5.74587e+03 Pressure (bar) -4.24344e+03 Step Time 367 367.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.22807e+01 7.51856e+01 6.55104e+01 5.29184e+01 -6.94416e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66503e+03 -2.70415e+02 -2.21064e+03 1.49408e+02 -5.74772e+03 Pressure (bar) -4.08273e+03 Step Time 368 368.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.49017e+01 7.49659e+01 6.56067e+01 5.29632e+01 -6.93899e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66429e+03 -2.70241e+02 -2.21451e+03 1.49098e+02 -5.74845e+03 Pressure (bar) -4.29889e+03 Step Time 369 369.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.34704e+01 7.55727e+01 6.55072e+01 5.28684e+01 -6.94521e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66519e+03 -2.70210e+02 -2.21407e+03 1.48875e+02 -5.75012e+03 Pressure (bar) -4.06490e+03 Step Time 370 370.00000 Step Time 371 371.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.21224e+01 7.47571e+01 6.55701e+01 5.29028e+01 -6.94149e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66466e+03 -2.70112e+02 -2.21637e+03 1.48712e+02 -5.75401e+03 Pressure (bar) -4.20753e+03 Step Time 372 372.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.47668e+01 7.59381e+01 6.55153e+01 5.27848e+01 -6.94594e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66531e+03 -2.69776e+02 -2.22110e+03 1.47861e+02 -5.75627e+03 Pressure (bar) -4.07864e+03 Step Time 373 373.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.31425e+01 7.48274e+01 6.56069e+01 5.28381e+01 -6.94059e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66454e+03 -2.69643e+02 -2.22411e+03 1.47662e+02 -5.76116e+03 Pressure (bar) -4.28121e+03 Step Time 374 374.00000 Step Time 375 375.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.24460e+01 7.51591e+01 6.55555e+01 5.27794e+01 -6.94381e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66501e+03 -2.69567e+02 -2.22471e+03 1.47436e+02 -5.76286e+03 Pressure (bar) -4.16284e+03 Step Time 376 376.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.40596e+01 7.49212e+01 6.56282e+01 5.28083e+01 -6.93995e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66446e+03 -2.69393e+02 -2.22800e+03 1.47147e+02 -5.76423e+03 Pressure (bar) -4.32409e+03 Step Time 377 377.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.31355e+01 7.54128e+01 6.55524e+01 5.27318e+01 -6.94458e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66513e+03 -2.69329e+02 -2.22811e+03 1.46932e+02 -5.76575e+03 Pressure (bar) -4.15183e+03 Step Time 378 378.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.57060e+01 7.51265e+01 6.56563e+01 5.27836e+01 -6.93903e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66434e+03 -2.69132e+02 -2.23198e+03 1.46639e+02 -5.76647e+03 Pressure (bar) -4.38055e+03 Step Time 379 379.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.45892e+01 7.58647e+01 6.55455e+01 5.26817e+01 -6.94570e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66530e+03 -2.69086e+02 -2.23138e+03 1.46439e+02 -5.76760e+03 Pressure (bar) -4.12972e+03 Step Time 380 380.00000 Step Time 381 381.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.26784e+01 7.48969e+01 6.56133e+01 5.27201e+01 -6.94171e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66473e+03 -2.68975e+02 -2.23372e+03 1.46277e+02 -5.77218e+03 Pressure (bar) -4.28042e+03 Step Time 382 382.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.61684e+01 7.63007e+01 6.55502e+01 5.25814e+01 -6.94646e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66543e+03 -2.68455e+02 -2.23975e+03 1.45283e+02 -5.77470e+03 Pressure (bar) -4.14837e+03 Step Time 383 383.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.38036e+01 7.49827e+01 6.56496e+01 5.26404e+01 -6.94071e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66460e+03 -2.68304e+02 -2.24284e+03 1.45080e+02 -5.78053e+03 Pressure (bar) -4.36184e+03 Step Time 384 384.00000 Step Time 385 385.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.32560e+01 7.53834e+01 6.55916e+01 5.25768e+01 -6.94416e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66510e+03 -2.68201e+02 -2.24342e+03 1.44859e+02 -5.78200e+03 Pressure (bar) -4.23373e+03 Step Time 386 386.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.47812e+01 7.50863e+01 6.56695e+01 5.26114e+01 -6.94001e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66451e+03 -2.68009e+02 -2.24665e+03 1.44592e+02 -5.78337e+03 Pressure (bar) -4.40432e+03 Step Time 387 387.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.41041e+01 7.56828e+01 6.55846e+01 5.25292e+01 -6.94498e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66523e+03 -2.67923e+02 -2.24668e+03 1.44394e+02 -5.78448e+03 Pressure (bar) -4.21967e+03 Step Time 388 388.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.65869e+01 7.53195e+01 6.56972e+01 5.25881e+01 -6.93902e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66437e+03 -2.67703e+02 -2.25056e+03 1.44113e+02 -5.78527e+03 Pressure (bar) -4.46311e+03 Step Time 389 389.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.58757e+01 7.62146e+01 6.55739e+01 5.24788e+01 -6.94618e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66541e+03 -2.67640e+02 -2.24980e+03 1.43941e+02 -5.78571e+03 Pressure (bar) -4.19449e+03 Step Time 390 390.00000 Step Time 391 391.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.32819e+01 7.50680e+01 6.56473e+01 5.25214e+01 -6.94189e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66479e+03 -2.67516e+02 -2.25220e+03 1.43777e+02 -5.79115e+03 Pressure (bar) -4.35376e+03 Step Time 392 392.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.78078e+01 7.67456e+01 6.55733e+01 5.23536e+01 -6.94695e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66554e+03 -2.66704e+02 -2.26020e+03 1.42569e+02 -5.79434e+03 Pressure (bar) -4.22277e+03 Step Time 393 393.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.45522e+01 7.51839e+01 6.56814e+01 5.24188e+01 -6.94077e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66465e+03 -2.66534e+02 -2.26337e+03 1.42357e+02 -5.80130e+03 Pressure (bar) -4.44732e+03 Step Time 394 394.00000 Step Time 395 395.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.41807e+01 7.56635e+01 6.56155e+01 5.23499e+01 -6.94447e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66519e+03 -2.66400e+02 -2.26391e+03 1.42147e+02 -5.80249e+03 Pressure (bar) -4.30739e+03 Step Time 396 396.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.55960e+01 7.52997e+01 6.56996e+01 5.23902e+01 -6.94001e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66455e+03 -2.66189e+02 -2.26712e+03 1.41895e+02 -5.80392e+03 Pressure (bar) -4.48859e+03 Step Time 397 397.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.52204e+01 7.60181e+01 6.56042e+01 5.23016e+01 -6.94535e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66532e+03 -2.66080e+02 -2.26705e+03 1.41719e+02 -5.80453e+03 Pressure (bar) -4.29001e+03 Step Time 398 398.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.75872e+01 7.55668e+01 6.57266e+01 5.23682e+01 -6.93894e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66440e+03 -2.65836e+02 -2.27098e+03 1.41443e+02 -5.80546e+03 Pressure (bar) -4.54932e+03 Step Time 399 399.00000 Step Time 400 400.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.37153e+01 7.53473e+01 6.56511e+01 5.23055e+01 -6.94278e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66495e+03 -2.65800e+02 -2.27050e+03 1.41362e+02 -5.80981e+03 Pressure (bar) -4.39283e+03 Step Time 401 401.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.98035e+01 7.59406e+01 6.57482e+01 5.22793e+01 -6.93808e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66429e+03 -2.64908e+02 -2.28028e+03 1.40304e+02 -5.81234e+03 Pressure (bar) -4.62687e+03 Step Time 402 402.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.42186e+01 7.56188e+01 6.56386e+01 5.21920e+01 -6.94363e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66509e+03 -2.64876e+02 -2.27927e+03 1.40227e+02 -5.81828e+03 Pressure (bar) -4.39640e+03 Step Time 403 403.00000 Step Time 404 404.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.57734e+01 7.54451e+01 6.57024e+01 5.22140e+01 -6.94028e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66461e+03 -2.64624e+02 -2.28237e+03 1.39945e+02 -5.81947e+03 Pressure (bar) -4.53313e+03 Step Time 405 405.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.46875e+01 7.58283e+01 6.56270e+01 5.21444e+01 -6.94426e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66519e+03 -2.64513e+02 -2.28246e+03 1.39805e+02 -5.82101e+03 Pressure (bar) -4.38226e+03 Step Time 406 406.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.71431e+01 7.56255e+01 6.57201e+01 5.21876e+01 -6.93946e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66449e+03 -2.64245e+02 -2.28605e+03 1.39516e+02 -5.82153e+03 Pressure (bar) -4.58049e+03 Step Time 407 407.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.57307e+01 7.61961e+01 6.56117e+01 5.20948e+01 -6.94520e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66533e+03 -2.64150e+02 -2.28554e+03 1.39398e+02 -5.82293e+03 Pressure (bar) -4.36107e+03 Step Time 408 408.00000 Step Time 409 409.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.46186e+01 7.54643e+01 6.56741e+01 5.21283e+01 -6.94174e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66483e+03 -2.64005e+02 -2.28768e+03 1.39236e+02 -5.82633e+03 Pressure (bar) -4.49274e+03 Step Time 410 410.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.68821e+01 7.65615e+01 6.55976e+01 5.20119e+01 -6.94580e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66542e+03 -2.63418e+02 -2.29184e+03 1.38613e+02 -5.82796e+03 Pressure (bar) -4.36564e+03 Step Time 411 411.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.55619e+01 7.55618e+01 6.56890e+01 5.20636e+01 -6.94082e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66470e+03 -2.63230e+02 -2.29466e+03 1.38409e+02 -5.83225e+03 Pressure (bar) -4.55356e+03 Step Time 412 412.00000 Step Time 413 413.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.48713e+01 7.58771e+01 6.56307e+01 5.20061e+01 -6.94379e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66513e+03 -2.63087e+02 -2.29514e+03 1.38260e+02 -5.83366e+03 Pressure (bar) -4.44177e+03 Step Time 414 414.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.64037e+01 7.56623e+01 6.56996e+01 5.20339e+01 -6.94019e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66461e+03 -2.62830e+02 -2.29818e+03 1.37999e+02 -5.83477e+03 Pressure (bar) -4.58993e+03 Step Time 415 415.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.54772e+01 7.61246e+01 6.56162e+01 5.19591e+01 -6.94447e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66523e+03 -2.62702e+02 -2.29820e+03 1.37871e+02 -5.83603e+03 Pressure (bar) -4.42785e+03 Step Time 416 416.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.79043e+01 7.58599e+01 6.57173e+01 5.20091e+01 -6.93929e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66449e+03 -2.62421e+02 -2.30179e+03 1.37594e+02 -5.83655e+03 Pressure (bar) -4.63917e+03 Step Time 417 417.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.67589e+01 7.65509e+01 6.55978e+01 5.19096e+01 -6.94547e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66538e+03 -2.62314e+02 -2.30114e+03 1.37496e+02 -5.83746e+03 Pressure (bar) -4.40378e+03 Step Time 418 418.00000 Step Time 419 419.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.51425e+01 7.56786e+01 6.56652e+01 5.19470e+01 -6.94175e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66484e+03 -2.62161e+02 -2.30332e+03 1.37332e+02 -5.84150e+03 Pressure (bar) -4.54374e+03 Step Time 420 420.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.81667e+01 7.69851e+01 6.55766e+01 5.18107e+01 -6.94608e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66548e+03 -2.61355e+02 -2.30862e+03 1.36599e+02 -5.84326e+03 Pressure (bar) -4.41111e+03 Step Time 421 421.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.61840e+01 7.57943e+01 6.56759e+01 5.18681e+01 -6.94072e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66470e+03 -2.61153e+02 -2.31152e+03 1.36389e+02 -5.84840e+03 Pressure (bar) -4.61002e+03 Step Time 422 422.00000 Step Time 423 423.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.56213e+01 7.61733e+01 6.56109e+01 5.18060e+01 -6.94391e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66516e+03 -2.60986e+02 -2.31198e+03 1.36245e+02 -5.84962e+03 Pressure (bar) -4.48925e+03 Step Time 424 424.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.70852e+01 7.59028e+01 6.56856e+01 5.18393e+01 -6.94004e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66460e+03 -2.60722e+02 -2.31498e+03 1.35999e+02 -5.85073e+03 Pressure (bar) -4.64671e+03 Step Time 425 425.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.63708e+01 7.64611e+01 6.55932e+01 5.17590e+01 -6.94464e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66527e+03 -2.60576e+02 -2.31492e+03 1.35886e+02 -5.85164e+03 Pressure (bar) -4.47222e+03 Step Time 426 426.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.87358e+01 7.61252e+01 6.57030e+01 5.18160e+01 -6.93907e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66447e+03 -2.60282e+02 -2.31853e+03 1.35614e+02 -5.85223e+03 Pressure (bar) -4.69767e+03 Step Time 427 427.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.79424e+01 7.69587e+01 6.55714e+01 5.17094e+01 -6.94572e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66543e+03 -2.60164e+02 -2.31772e+03 1.35540e+02 -5.85254e+03 Pressure (bar) -4.44515e+03 Step Time 428 428.00000 Step Time 429 429.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.57093e+01 7.59217e+01 6.56444e+01 5.17508e+01 -6.94171e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66485e+03 -2.60002e+02 -2.31996e+03 1.35372e+02 -5.85735e+03 Pressure (bar) -4.59330e+03 Step Time 430 430.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.96654e+01 7.74841e+01 6.55396e+01 5.15868e+01 -6.94631e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66552e+03 -2.58864e+02 -2.32697e+03 1.34478e+02 -5.85954e+03 Pressure (bar) -4.45868e+03 Step Time 431 431.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.68844e+01 7.60703e+01 6.56476e+01 5.16503e+01 -6.94054e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66468e+03 -2.58649e+02 -2.32995e+03 1.34258e+02 -5.86572e+03 Pressure (bar) -4.66869e+03 Step Time 432 432.00000 Step Time 433 433.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.64741e+01 7.65208e+01 6.55749e+01 5.15831e+01 -6.94397e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66518e+03 -2.58455e+02 -2.33038e+03 1.34124e+02 -5.86668e+03 Pressure (bar) -4.53702e+03 Step Time 434 434.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.78536e+01 7.61891e+01 6.56559e+01 5.16218e+01 -6.93980e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66458e+03 -2.58183e+02 -2.33336e+03 1.33887e+02 -5.86786e+03 Pressure (bar) -4.70466e+03 Step Time 435 435.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.73974e+01 7.68573e+01 6.55534e+01 5.15356e+01 -6.94475e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66530e+03 -2.58019e+02 -2.33320e+03 1.33793e+02 -5.86832e+03 Pressure (bar) -4.51721e+03 Step Time 436 436.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.96824e+01 7.64414e+01 6.56730e+01 5.15999e+01 -6.93876e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66443e+03 -2.57710e+02 -2.33688e+03 1.33521e+02 -5.86903e+03 Pressure (bar) -4.75830e+03 Step Time 437 437.00000 Step Time 438 438.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.61012e+01 7.62574e+01 6.55942e+01 5.15391e+01 -6.94233e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66494e+03 -2.57650e+02 -2.33636e+03 1.33488e+02 -5.87292e+03 Pressure (bar) -4.61139e+03 Step Time 439 439.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.17244e+01 7.68173e+01 6.56687e+01 5.15098e+01 -6.93786e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66430e+03 -2.56462e+02 -2.34546e+03 1.32595e+02 -5.87484e+03 Pressure (bar) -4.82153e+03 Step Time 440 440.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.65549e+01 7.65457e+01 6.55553e+01 5.14253e+01 -6.94302e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66505e+03 -2.56404e+02 -2.34445e+03 1.32579e+02 -5.88018e+03 Pressure (bar) -4.60610e+03 Step Time 441 441.00000 Step Time 442 442.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.80368e+01 7.63900e+01 6.56144e+01 5.14461e+01 -6.93988e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66459e+03 -2.56084e+02 -2.34733e+03 1.32327e+02 -5.88113e+03 Pressure (bar) -4.73213e+03 Step Time 443 443.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.69733e+01 7.67516e+01 6.55339e+01 5.13785e+01 -6.94357e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66513e+03 -2.55931e+02 -2.34734e+03 1.32249e+02 -5.88246e+03 Pressure (bar) -4.58993e+03 Step Time 444 444.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.93030e+01 7.65654e+01 6.56228e+01 5.14198e+01 -6.93908e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66448e+03 -2.55597e+02 -2.35068e+03 1.31981e+02 -5.88280e+03 Pressure (bar) -4.77357e+03 Step Time 445 445.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.79058e+01 7.71009e+01 6.55089e+01 5.13299e+01 -6.94441e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66525e+03 -2.55463e+02 -2.35011e+03 1.31935e+02 -5.88399e+03 Pressure (bar) -4.56732e+03 Step Time 446 446.00000 Step Time 447 447.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.69664e+01 7.64339e+01 6.55698e+01 5.13621e+01 -6.94117e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66478e+03 -2.55286e+02 -2.35211e+03 1.31777e+02 -5.88701e+03 Pressure (bar) -4.68973e+03 Step Time 448 448.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.89417e+01 7.74579e+01 6.54771e+01 5.12494e+01 -6.94490e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66532e+03 -2.54547e+02 -2.35573e+03 1.31327e+02 -5.88809e+03 Pressure (bar) -4.56407e+03 Step Time 449 449.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.78460e+01 7.65460e+01 6.55667e+01 5.12993e+01 -6.94025e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66464e+03 -2.54322e+02 -2.35837e+03 1.31122e+02 -5.89190e+03 Pressure (bar) -4.73924e+03 Step Time 450 450.00000 Step Time 451 451.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.71597e+01 7.68435e+01 6.55036e+01 5.12434e+01 -6.94299e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66504e+03 -2.54139e+02 -2.35875e+03 1.31029e+02 -5.89309e+03 Pressure (bar) -4.63333e+03 Step Time 452 452.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.86305e+01 7.66497e+01 6.55682e+01 5.12697e+01 -6.93962e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66455e+03 -2.53825e+02 -2.36158e+03 1.30791e+02 -5.89398e+03 Pressure (bar) -4.77008e+03 Step Time 453 453.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.77011e+01 7.70826e+01 6.54798e+01 5.11973e+01 -6.94359e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66513e+03 -2.53658e+02 -2.36152e+03 1.30726e+02 -5.89506e+03 Pressure (bar) -4.61725e+03 Step Time 454 454.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.00211e+01 7.68411e+01 6.55765e+01 5.12449e+01 -6.93875e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66442e+03 -2.53321e+02 -2.36486e+03 1.30462e+02 -5.89540e+03 Pressure (bar) -4.81322e+03 Step Time 455 455.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.88547e+01 7.74852e+01 6.54520e+01 5.11487e+01 -6.94448e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66526e+03 -2.53178e+02 -2.36416e+03 1.30436e+02 -5.89617e+03 Pressure (bar) -4.59173e+03 Step Time 456 456.00000 Step Time 457 457.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.74543e+01 7.66885e+01 6.55178e+01 5.11846e+01 -6.94101e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66475e+03 -2.52996e+02 -2.36620e+03 1.30273e+02 -5.89977e+03 Pressure (bar) -4.72177e+03 Step Time 458 458.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.01259e+01 7.79071e+01 6.54106e+01 5.10535e+01 -6.94497e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66532e+03 -2.52035e+02 -2.37078e+03 1.29744e+02 -5.90084e+03 Pressure (bar) -4.59041e+03 Step Time 459 459.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.84264e+01 7.68194e+01 6.55079e+01 5.11087e+01 -6.93997e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66460e+03 -2.51802e+02 -2.37350e+03 1.29530e+02 -5.90545e+03 Pressure (bar) -4.77644e+03 Step Time 460 460.00000 Step Time 461 461.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.78496e+01 7.71738e+01 6.54383e+01 5.10485e+01 -6.94292e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66503e+03 -2.51598e+02 -2.37386e+03 1.29444e+02 -5.90647e+03 Pressure (bar) -4.66239e+03 Step Time 462 462.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.92709e+01 7.69299e+01 6.55088e+01 5.10801e+01 -6.93929e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66450e+03 -2.51286e+02 -2.37664e+03 1.29215e+02 -5.90736e+03 Pressure (bar) -4.80791e+03 Step Time 463 463.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.85235e+01 7.74483e+01 6.54120e+01 5.10026e+01 -6.94356e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66512e+03 -2.51106e+02 -2.37651e+03 1.29164e+02 -5.90813e+03 Pressure (bar) -4.64376e+03 Step Time 464 464.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.08090e+01 7.71440e+01 6.55174e+01 5.10568e+01 -6.93836e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66436e+03 -2.50764e+02 -2.37989e+03 1.28900e+02 -5.90852e+03 Pressure (bar) -4.85331e+03 Step Time 465 465.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.99459e+01 7.79160e+01 6.53815e+01 5.09540e+01 -6.94453e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66526e+03 -2.50615e+02 -2.37904e+03 1.28896e+02 -5.90876e+03 Pressure (bar) -4.61556e+03 Step Time 466 466.00000 Step Time 467 467.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.79799e+01 7.69666e+01 6.54527e+01 5.09937e+01 -6.94079e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66471e+03 -2.50428e+02 -2.38114e+03 1.28728e+02 -5.91309e+03 Pressure (bar) -4.75386e+03 Step Time 468 468.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.15028e+01 7.84210e+01 6.53269e+01 5.08383e+01 -6.94499e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66532e+03 -2.49148e+02 -2.38709e+03 1.28087e+02 -5.91433e+03 Pressure (bar) -4.61781e+03 Step Time 469 469.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.90717e+01 7.71277e+01 6.54323e+01 5.08990e+01 -6.93961e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66453e+03 -2.48906e+02 -2.38990e+03 1.27861e+02 -5.91989e+03 Pressure (bar) -4.81434e+03 Step Time 470 470.00000 Step Time 471 471.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.86281e+01 7.75465e+01 6.53556e+01 5.08344e+01 -6.94278e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66500e+03 -2.48681e+02 -2.39022e+03 1.27784e+02 -5.92069e+03 Pressure (bar) -4.69086e+03 Step Time 472 472.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.99863e+01 7.72478e+01 6.54324e+01 5.08711e+01 -6.93889e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66443e+03 -2.48369e+02 -2.39301e+03 1.27559e+02 -5.92164e+03 Pressure (bar) -4.84635e+03 Step Time 473 473.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.94646e+01 7.78645e+01 6.53263e+01 5.07882e+01 -6.94348e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66509e+03 -2.48176e+02 -2.39277e+03 1.27525e+02 -5.92202e+03 Pressure (bar) -4.66980e+03 Step Time 474 474.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.16987e+01 7.74901e+01 6.54412e+01 5.08492e+01 -6.93788e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66428e+03 -2.47828e+02 -2.39621e+03 1.27258e+02 -5.92252e+03 Pressure (bar) -4.89356e+03 Step Time 475 475.00000 Step Time 476 476.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.83212e+01 7.73202e+01 6.53612e+01 5.07910e+01 -6.94119e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66476e+03 -2.47755e+02 -2.39569e+03 1.27260e+02 -5.92609e+03 Pressure (bar) -4.75593e+03 Step Time 477 477.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.36276e+01 7.78700e+01 6.54132e+01 5.07556e+01 -6.93695e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66414e+03 -2.46335e+02 -2.40440e+03 1.26473e+02 -5.92766e+03 Pressure (bar) -4.94711e+03 Step Time 478 478.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.87416e+01 7.76149e+01 6.52989e+01 5.06750e+01 -6.94173e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66483e+03 -2.46266e+02 -2.40341e+03 1.26500e+02 -5.93261e+03 Pressure (bar) -4.74576e+03 Step Time 479 479.00000 Step Time 480 480.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.01769e+01 7.74814e+01 6.53529e+01 5.06940e+01 -6.93880e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66440e+03 -2.45903e+02 -2.40610e+03 1.26269e+02 -5.93336e+03 Pressure (bar) -4.86201e+03 Step Time 481 481.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.91197e+01 7.78131e+01 6.52701e+01 5.06295e+01 -6.94221e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66490e+03 -2.45730e+02 -2.40604e+03 1.26238e+02 -5.93454e+03 Pressure (bar) -4.72861e+03 Step Time 482 482.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.13706e+01 7.76540e+01 6.53534e+01 5.06681e+01 -6.93802e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66428e+03 -2.45356e+02 -2.40915e+03 1.25984e+02 -5.93470e+03 Pressure (bar) -4.89820e+03 Step Time 483 483.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.99703e+01 7.81439e+01 6.52377e+01 5.05824e+01 -6.94295e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66500e+03 -2.45202e+02 -2.40857e+03 1.25993e+02 -5.93579e+03 Pressure (bar) -4.70538e+03 Step Time 484 484.00000 Step Time 485 485.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.91608e+01 7.75337e+01 6.52958e+01 5.06127e+01 -6.93994e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66456e+03 -2.45005e+02 -2.41043e+03 1.25838e+02 -5.93850e+03 Pressure (bar) -4.81872e+03 Step Time 486 486.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.09123e+01 7.84830e+01 6.51936e+01 5.05070e+01 -6.94335e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66505e+03 -2.44219e+02 -2.41347e+03 1.25526e+02 -5.93907e+03 Pressure (bar) -4.69752e+03 Step Time 487 487.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.99874e+01 7.76499e+01 6.52797e+01 5.05542e+01 -6.93903e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66442e+03 -2.43972e+02 -2.41594e+03 1.25322e+02 -5.94248e+03 Pressure (bar) -4.86011e+03 Step Time 488 488.00000 Step Time 489 489.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.92947e+01 7.79220e+01 6.52146e+01 5.05011e+01 -6.94156e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66479e+03 -2.43773e+02 -2.41623e+03 1.25272e+02 -5.94353e+03 Pressure (bar) -4.76090e+03 Step Time 490 490.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.07344e+01 7.77558e+01 6.52742e+01 5.05253e+01 -6.93841e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66433e+03 -2.43423e+02 -2.41887e+03 1.25050e+02 -5.94422e+03 Pressure (bar) -4.88736e+03 Step Time 491 491.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.97871e+01 7.81493e+01 6.51843e+01 5.04565e+01 -6.94207e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66486e+03 -2.43240e+02 -2.41876e+03 1.25032e+02 -5.94519e+03 Pressure (bar) -4.74434e+03 Step Time 492 492.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.20517e+01 7.79436e+01 6.52754e+01 5.05012e+01 -6.93757e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66420e+03 -2.42869e+02 -2.42188e+03 1.24778e+02 -5.94534e+03 Pressure (bar) -4.92541e+03 Step Time 493 493.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.08446e+01 7.85281e+01 6.51501e+01 5.04098e+01 -6.94287e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66497e+03 -2.42711e+02 -2.42117e+03 1.24805e+02 -5.94606e+03 Pressure (bar) -4.71890e+03 Step Time 494 494.00000 Step Time 495 495.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.96097e+01 7.77983e+01 6.52130e+01 5.04436e+01 -6.93965e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66450e+03 -2.42514e+02 -2.42307e+03 1.24644e+02 -5.94932e+03 Pressure (bar) -4.83923e+03 Step Time 496 496.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.20004e+01 7.89255e+01 6.50970e+01 5.03228e+01 -6.94327e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66502e+03 -2.41535e+02 -2.42685e+03 1.24283e+02 -5.94972e+03 Pressure (bar) -4.71264e+03 Step Time 497 497.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.05210e+01 7.79317e+01 6.51900e+01 5.03746e+01 -6.93863e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66435e+03 -2.41284e+02 -2.42939e+03 1.24067e+02 -5.95387e+03 Pressure (bar) -4.88528e+03 Step Time 498 498.00000 Step Time 499 499.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.99208e+01 7.82533e+01 6.51191e+01 5.03179e+01 -6.94134e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66474e+03 -2.41068e+02 -2.42966e+03 1.24024e+02 -5.95478e+03 Pressure (bar) -4.77853e+03 Step Time 500 500.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.13296e+01 7.80442e+01 6.51842e+01 5.03468e+01 -6.93797e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66425e+03 -2.40728e+02 -2.43227e+03 1.23807e+02 -5.95547e+03 Pressure (bar) -4.91321e+03 Step Time 501 501.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.05368e+01 7.85125e+01 6.50867e+01 5.02735e+01 -6.94190e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66482e+03 -2.40536e+02 -2.43208e+03 1.23802e+02 -5.95616e+03 Pressure (bar) -4.75977e+03 Step Time 502 502.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.27939e+01 7.82545e+01 6.51860e+01 5.03240e+01 -6.93708e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66411e+03 -2.40167e+02 -2.43523e+03 1.23546e+02 -5.95635e+03 Pressure (bar) -4.95319e+03 Step Time 503 503.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.18458e+01 7.89507e+01 6.50506e+01 5.02269e+01 -6.94276e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66494e+03 -2.40006e+02 -2.43439e+03 1.23594e+02 -5.95661e+03 Pressure (bar) -4.73200e+03 Step Time 504 504.00000 Step Time 505 505.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.00863e+01 7.80802e+01 6.51182e+01 5.02640e+01 -6.93930e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66443e+03 -2.39806e+02 -2.43635e+03 1.23425e+02 -5.96055e+03 Pressure (bar) -4.85982e+03 Step Time 506 506.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.32586e+01 7.94207e+01 6.49835e+01 5.01228e+01 -6.94313e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66498e+03 -2.38567e+02 -2.44113e+03 1.22995e+02 -5.96084e+03 Pressure (bar) -4.72742e+03 Step Time 507 507.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.11019e+01 7.82391e+01 6.50839e+01 5.01796e+01 -6.93815e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66425e+03 -2.38311e+02 -2.44376e+03 1.22767e+02 -5.96589e+03 Pressure (bar) -4.90992e+03 Step Time 508 508.00000 Step Time 509 509.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.06181e+01 7.86171e+01 6.50066e+01 5.01189e+01 -6.94106e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66468e+03 -2.38079e+02 -2.44400e+03 1.22733e+02 -5.96660e+03 Pressure (bar) -4.79522e+03 Step Time 510 510.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.19846e+01 7.83618e+01 6.50778e+01 5.01526e+01 -6.93745e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66415e+03 -2.37746e+02 -2.44660e+03 1.22517e+02 -5.96734e+03 Pressure (bar) -4.93870e+03 Step Time 511 511.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.13850e+01 7.89143e+01 6.49723e+01 5.00746e+01 -6.94167e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66476e+03 -2.37545e+02 -2.44632e+03 1.22528e+02 -5.96770e+03 Pressure (bar) -4.77476e+03 Step Time 512 512.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.36223e+01 7.85997e+01 6.50801e+01 5.01312e+01 -6.93649e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66400e+03 -2.37176e+02 -2.44953e+03 1.22265e+02 -5.96795e+03 Pressure (bar) -4.98144e+03 Step Time 513 513.00000 Step Time 514 514.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.03613e+01 7.84185e+01 6.50014e+01 5.00764e+01 -6.93954e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66445e+03 -2.37099e+02 -2.44903e+03 1.22292e+02 -5.97136e+03 Pressure (bar) -4.85385e+03 Step Time 515 515.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.55199e+01 7.89983e+01 6.50275e+01 5.00273e+01 -6.93553e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66385e+03 -2.35417e+02 -2.45793e+03 1.21542e+02 -5.97301e+03 Pressure (bar) -5.02916e+03 Step Time 516 516.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.07738e+01 7.87194e+01 6.49163e+01 4.99517e+01 -6.93991e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66448e+03 -2.35345e+02 -2.45698e+03 1.21601e+02 -5.97778e+03 Pressure (bar) -4.84223e+03 Step Time 517 517.00000 Step Time 518 518.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.22045e+01 7.86203e+01 6.49638e+01 4.99678e+01 -6.93720e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66408e+03 -2.34953e+02 -2.45952e+03 1.21384e+02 -5.97835e+03 Pressure (bar) -4.94823e+03 Step Time 519 519.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.11139e+01 7.89063e+01 6.48823e+01 4.99076e+01 -6.94032e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66454e+03 -2.34778e+02 -2.45942e+03 1.21389e+02 -5.97948e+03 Pressure (bar) -4.82452e+03 Step Time 520 520.00000 Step Time 521 521.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.10521e+01 7.86104e+01 6.49179e+01 4.99236e+01 -6.93839e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66426e+03 -2.34581e+02 -2.46088e+03 1.21263e+02 -5.98089e+03 Pressure (bar) -4.89846e+03 Step Time 522 522.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.15402e+01 7.91048e+01 6.48403e+01 4.98488e+01 -6.94050e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66456e+03 -2.33951e+02 -2.46312e+03 1.21076e+02 -5.98216e+03 Pressure (bar) -4.81831e+03 Step Time 523 523.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.15742e+01 7.86999e+01 6.48939e+01 4.98751e+01 -6.93773e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66415e+03 -2.33710e+02 -2.46501e+03 1.20911e+02 -5.98386e+03 Pressure (bar) -4.92434e+03 Step Time 524 524.00000 Step Time 525 525.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.10126e+01 7.88551e+01 6.48471e+01 4.98373e+01 -6.93932e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66438e+03 -2.33519e+02 -2.46541e+03 1.20878e+02 -5.98482e+03 Pressure (bar) -4.86091e+03 Step Time 526 526.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.20332e+01 7.87787e+01 6.48783e+01 4.98433e+01 -6.93728e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66408e+03 -2.33131e+02 -2.46775e+03 1.20680e+02 -5.98568e+03 Pressure (bar) -4.94236e+03 Step Time 527 527.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.12257e+01 7.89960e+01 6.48148e+01 4.97949e+01 -6.93958e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66442e+03 -2.32944e+02 -2.46792e+03 1.20667e+02 -5.98672e+03 Pressure (bar) -4.85068e+03 Step Time 528 528.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.27799e+01 7.88931e+01 6.48672e+01 4.98149e+01 -6.93668e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66399e+03 -2.32558e+02 -2.47048e+03 1.20451e+02 -5.98716e+03 Pressure (bar) -4.96678e+03 Step Time 529 529.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.16590e+01 7.92056e+01 6.47799e+01 4.97514e+01 -6.94002e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66447e+03 -2.32382e+02 -2.47030e+03 1.20470e+02 -5.98823e+03 Pressure (bar) -4.83419e+03 Step Time 530 530.00000 Step Time 531 531.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.14694e+01 7.88622e+01 6.48186e+01 4.97697e+01 -6.93796e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66417e+03 -2.32186e+02 -2.47177e+03 1.20340e+02 -5.98981e+03 Pressure (bar) -4.91281e+03 Step Time 532 532.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.21631e+01 7.94230e+01 6.47345e+01 4.96899e+01 -6.94021e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66449e+03 -2.31500e+02 -2.47416e+03 1.20151e+02 -5.99093e+03 Pressure (bar) -4.82738e+03 Step Time 533 533.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.20381e+01 7.89559e+01 6.47925e+01 4.97192e+01 -6.93725e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66406e+03 -2.31258e+02 -2.47609e+03 1.19981e+02 -5.99286e+03 Pressure (bar) -4.94016e+03 Step Time 534 534.00000 Step Time 535 535.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.14618e+01 7.91260e+01 6.47423e+01 4.96794e+01 -6.93895e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66430e+03 -2.31061e+02 -2.47646e+03 1.19953e+02 -5.99380e+03 Pressure (bar) -4.87215e+03 Step Time 536 536.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.25368e+01 7.90376e+01 6.47771e+01 4.96887e+01 -6.93677e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66398e+03 -2.30685e+02 -2.47875e+03 1.19760e+02 -5.99456e+03 Pressure (bar) -4.95855e+03 Step Time 537 537.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.17147e+01 7.92772e+01 6.47091e+01 4.96378e+01 -6.93924e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66434e+03 -2.30495e+02 -2.47886e+03 1.19757e+02 -5.99554e+03 Pressure (bar) -4.86055e+03 Step Time 538 538.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.33693e+01 7.91633e+01 6.47666e+01 4.96616e+01 -6.93615e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66389e+03 -2.30114e+02 -2.48144e+03 1.19539e+02 -5.99587e+03 Pressure (bar) -4.98416e+03 Step Time 539 539.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.22422e+01 7.95101e+01 6.46733e+01 4.95949e+01 -6.93972e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66441e+03 -2.29940e+02 -2.48116e+03 1.19572e+02 -5.99685e+03 Pressure (bar) -4.84255e+03 Step Time 540 540.00000 Step Time 541 541.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.18858e+01 7.91112e+01 6.47151e+01 4.96153e+01 -6.93751e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66408e+03 -2.29743e+02 -2.48267e+03 1.19438e+02 -5.99867e+03 Pressure (bar) -4.92599e+03 Step Time 542 542.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.28425e+01 7.97533e+01 6.46236e+01 4.95296e+01 -6.93992e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66442e+03 -2.28991e+02 -2.48523e+03 1.19246e+02 -5.99960e+03 Pressure (bar) -4.83540e+03 Step Time 543 543.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.25071e+01 7.92126e+01 6.46861e+01 4.95620e+01 -6.93675e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66396e+03 -2.28748e+02 -2.48722e+03 1.19067e+02 -6.00183e+03 Pressure (bar) -4.95505e+03 Step Time 544 544.00000 Step Time 545 545.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.19256e+01 7.94007e+01 6.46323e+01 4.95201e+01 -6.93857e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66422e+03 -2.28545e+02 -2.48756e+03 1.19047e+02 -6.00275e+03 Pressure (bar) -4.88225e+03 Step Time 546 546.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.30522e+01 7.92997e+01 6.46710e+01 4.95327e+01 -6.93625e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66388e+03 -2.28181e+02 -2.48982e+03 1.18856e+02 -6.00340e+03 Pressure (bar) -4.97421e+03 Step Time 547 547.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.22304e+01 7.95660e+01 6.45984e+01 4.94791e+01 -6.93889e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66426e+03 -2.27989e+02 -2.48987e+03 1.18864e+02 -6.00433e+03 Pressure (bar) -4.86955e+03 Step Time 548 548.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.39830e+01 7.94399e+01 6.46611e+01 4.95069e+01 -6.93558e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66378e+03 -2.27613e+02 -2.49247e+03 1.18643e+02 -6.00456e+03 Pressure (bar) -5.00132e+03 Step Time 549 549.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.28732e+01 7.98276e+01 6.45617e+01 4.94367e+01 -6.93940e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66433e+03 -2.27439e+02 -2.49209e+03 1.18693e+02 -6.00541e+03 Pressure (bar) -4.85034e+03 Step Time 550 550.00000 Step Time 551 551.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.23042e+01 7.93630e+01 6.46067e+01 4.94594e+01 -6.93705e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66399e+03 -2.27244e+02 -2.49363e+03 1.18553e+02 -6.00752e+03 Pressure (bar) -4.93876e+03 Step Time 552 552.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.35881e+01 8.01020e+01 6.45069e+01 4.93669e+01 -6.93961e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66435e+03 -2.26414e+02 -2.49643e+03 1.18354e+02 -6.00822e+03 Pressure (bar) -4.84265e+03 Step Time 553 553.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.29837e+01 7.94746e+01 6.45739e+01 4.94025e+01 -6.93623e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66386e+03 -2.26170e+02 -2.49846e+03 1.18167e+02 -6.01083e+03 Pressure (bar) -4.96932e+03 Step Time 554 554.00000 Step Time 555 555.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.24088e+01 7.96839e+01 6.45166e+01 4.93585e+01 -6.93817e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66414e+03 -2.25961e+02 -2.49878e+03 1.18154e+02 -6.01170e+03 Pressure (bar) -4.89168e+03 Step Time 556 556.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.35834e+01 7.95685e+01 6.45592e+01 4.93744e+01 -6.93570e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66377e+03 -2.25607e+02 -2.50102e+03 1.17964e+02 -6.01228e+03 Pressure (bar) -4.98939e+03 Step Time 557 557.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.27781e+01 7.98659e+01 6.44819e+01 4.93181e+01 -6.93852e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66418e+03 -2.25413e+02 -2.50101e+03 1.17983e+02 -6.01312e+03 Pressure (bar) -4.87745e+03 Step Time 558 558.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.46282e+01 7.97258e+01 6.45499e+01 4.93500e+01 -6.93500e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66366e+03 -2.25042e+02 -2.50363e+03 1.17758e+02 -6.01326e+03 Pressure (bar) -5.01776e+03 Step Time 559 559.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.35633e+01 8.01612e+01 6.44443e+01 4.92761e+01 -6.93908e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66426e+03 -2.24870e+02 -2.50315e+03 1.17825e+02 -6.01395e+03 Pressure (bar) -4.85632e+03 Step Time 560 560.00000 Step Time 561 561.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.27266e+01 7.96193e+01 6.44924e+01 4.93011e+01 -6.93657e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66389e+03 -2.24674e+02 -2.50473e+03 1.17677e+02 -6.01641e+03 Pressure (bar) -4.94994e+03 Step Time 562 562.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.44191e+01 8.04730e+01 6.43837e+01 4.92011e+01 -6.93929e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66428e+03 -2.23755e+02 -2.50780e+03 1.17473e+02 -6.01682e+03 Pressure (bar) -4.84875e+03 Step Time 563 563.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.34738e+01 7.97435e+01 6.44553e+01 4.92399e+01 -6.93568e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66375e+03 -2.23510e+02 -2.50990e+03 1.17274e+02 -6.01990e+03 Pressure (bar) -4.98276e+03 Step Time 564 564.00000 Step Time 565 565.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.29161e+01 7.99768e+01 6.43943e+01 4.91936e+01 -6.93776e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66405e+03 -2.23296e+02 -2.51018e+03 1.17270e+02 -6.02071e+03 Pressure (bar) -4.89977e+03 Step Time 566 566.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.41351e+01 7.98457e+01 6.44408e+01 4.92127e+01 -6.93513e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66366e+03 -2.22950e+02 -2.51241e+03 1.17078e+02 -6.02124e+03 Pressure (bar) -5.00364e+03 Step Time 567 567.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.33669e+01 8.01795e+01 6.43587e+01 4.91535e+01 -6.93814e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66410e+03 -2.22754e+02 -2.51234e+03 1.17110e+02 -6.02196e+03 Pressure (bar) -4.88446e+03 Step Time 568 568.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.53123e+01 8.00242e+01 6.44323e+01 4.91895e+01 -6.93439e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66355e+03 -2.22387e+02 -2.51499e+03 1.16879e+02 -6.02202e+03 Pressure (bar) -5.03408e+03 Step Time 569 569.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.43271e+01 8.05161e+01 6.43202e+01 4.91119e+01 -6.93874e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66418e+03 -2.22218e+02 -2.51441e+03 1.16964e+02 -6.02250e+03 Pressure (bar) -4.86237e+03 Step Time 570 570.00000 Step Time 571 571.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.31563e+01 7.98825e+01 6.43715e+01 4.91392e+01 -6.93606e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66379e+03 -2.22022e+02 -2.51603e+03 1.16809e+02 -6.02542e+03 Pressure (bar) -4.96108e+03 Step Time 572 572.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.53487e+01 8.08703e+01 6.42529e+01 4.90308e+01 -6.93894e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66420e+03 -2.21000e+02 -2.51941e+03 1.16596e+02 -6.02545e+03 Pressure (bar) -4.85482e+03 Step Time 573 573.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.39797e+01 8.00208e+01 6.43291e+01 4.90729e+01 -6.93510e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66363e+03 -2.20754e+02 -2.52158e+03 1.16385e+02 -6.02912e+03 Pressure (bar) -4.99659e+03 Step Time 574 574.00000 Step Time 575 575.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.34540e+01 8.02819e+01 6.42643e+01 4.90244e+01 -6.93731e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66396e+03 -2.20535e+02 -2.52182e+03 1.16389e+02 -6.02984e+03 Pressure (bar) -4.90803e+03 Step Time 576 576.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.47140e+01 8.01331e+01 6.43149e+01 4.90467e+01 -6.93451e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66354e+03 -2.20196e+02 -2.52406e+03 1.16195e+02 -6.03033e+03 Pressure (bar) -5.01872e+03 Step Time 577 577.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.40053e+01 8.05088e+01 6.42280e+01 4.89847e+01 -6.93772e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66401e+03 -2.20001e+02 -2.52392e+03 1.16242e+02 -6.03090e+03 Pressure (bar) -4.89169e+03 Step Time 578 578.00000 Step Time 579 579.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.34523e+01 8.01037e+01 6.42646e+01 4.90030e+01 -6.93573e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66371e+03 -2.19821e+02 -2.52526e+03 1.16116e+02 -6.03279e+03 Pressure (bar) -4.96635e+03 Step Time 580 580.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.46370e+01 8.07697e+01 6.41576e+01 4.89002e+01 -6.93775e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66400e+03 -2.18697e+02 -2.52929e+03 1.15853e+02 -6.03460e+03 Pressure (bar) -4.88866e+03 Step Time 581 581.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.40811e+01 8.02326e+01 6.42123e+01 4.89290e+01 -6.93489e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66358e+03 -2.18470e+02 -2.53107e+03 1.15683e+02 -6.03692e+03 Pressure (bar) -4.99520e+03 Step Time 582 582.00000 Step Time 583 583.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.36641e+01 8.04247e+01 6.41609e+01 4.88890e+01 -6.93651e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66381e+03 -2.18244e+02 -2.53151e+03 1.15669e+02 -6.03769e+03 Pressure (bar) -4.92919e+03 Step Time 584 584.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.45699e+01 8.03134e+01 6.41941e+01 4.89009e+01 -6.93441e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66350e+03 -2.17918e+02 -2.53348e+03 1.15501e+02 -6.03835e+03 Pressure (bar) -5.01157e+03 Step Time 585 585.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.39777e+01 8.05831e+01 6.41264e+01 4.88510e+01 -6.93677e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66384e+03 -2.17710e+02 -2.53362e+03 1.15521e+02 -6.03905e+03 Pressure (bar) -4.91755e+03 Step Time 586 586.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.54198e+01 8.04453e+01 6.41807e+01 4.88760e+01 -6.93379e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66340e+03 -2.17365e+02 -2.53593e+03 1.15318e+02 -6.03939e+03 Pressure (bar) -5.03580e+03 Step Time 587 587.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.46252e+01 8.08333e+01 6.40895e+01 4.88117e+01 -6.93722e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66390e+03 -2.17179e+02 -2.53566e+03 1.15383e+02 -6.03994e+03 Pressure (bar) -4.89988e+03 Step Time 588 588.00000 Step Time 589 589.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.39275e+01 8.03805e+01 6.41284e+01 4.88317e+01 -6.93509e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66359e+03 -2.16996e+02 -2.53706e+03 1.15249e+02 -6.04206e+03 Pressure (bar) -4.97894e+03 Step Time 590 590.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.53376e+01 8.11081e+01 6.40219e+01 4.87329e+01 -6.93728e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66390e+03 -2.15964e+02 -2.54061e+03 1.15036e+02 -6.04317e+03 Pressure (bar) -4.89523e+03 Step Time 591 591.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.45938e+01 8.05076e+01 6.40798e+01 4.87641e+01 -6.93424e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66345e+03 -2.15734e+02 -2.54246e+03 1.14855e+02 -6.04577e+03 Pressure (bar) -5.00824e+03 Step Time 592 592.00000 Step Time 593 593.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.41390e+01 8.07069e+01 6.40262e+01 4.87231e+01 -6.93597e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66370e+03 -2.15514e+02 -2.54282e+03 1.14853e+02 -6.04652e+03 Pressure (bar) -4.93807e+03 Step Time 594 594.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.51453e+01 8.05972e+01 6.40620e+01 4.87370e+01 -6.93374e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66337e+03 -2.15186e+02 -2.54483e+03 1.14681e+02 -6.04710e+03 Pressure (bar) -5.02571e+03 Step Time 595 595.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.45060e+01 8.08784e+01 6.39911e+01 4.86854e+01 -6.93626e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66374e+03 -2.14985e+02 -2.54489e+03 1.14713e+02 -6.04777e+03 Pressure (bar) -4.92539e+03 Step Time 596 596.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.61204e+01 8.07492e+01 6.40491e+01 4.87132e+01 -6.93309e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66327e+03 -2.14636e+02 -2.54726e+03 1.14503e+02 -6.04796e+03 Pressure (bar) -5.05133e+03 Step Time 597 597.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.52747e+01 8.11570e+01 6.39536e+01 4.86463e+01 -6.93674e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66380e+03 -2.14458e+02 -2.54688e+03 1.14585e+02 -6.04846e+03 Pressure (bar) -4.90653e+03 Step Time 598 598.00000 Step Time 599 599.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.43784e+01 8.06454e+01 6.39946e+01 4.86680e+01 -6.93448e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66347e+03 -2.14274e+02 -2.54832e+03 1.14444e+02 -6.05087e+03 Pressure (bar) -4.98999e+03 Step Time 600 600.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.60915e+01 8.14540e+01 6.38857e+01 4.85694e+01 -6.93684e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66380e+03 -2.13272e+02 -2.55165e+03 1.14260e+02 -6.05139e+03 Pressure (bar) -4.90037e+03 Step Time 601 601.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.50972e+01 8.07765e+01 6.39470e+01 4.86032e+01 -6.93360e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66332e+03 -2.13041e+02 -2.55356e+03 1.14069e+02 -6.05437e+03 Pressure (bar) -5.01973e+03 Step Time 602 602.00000 Step Time 603 603.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.46181e+01 8.09866e+01 6.38911e+01 4.85610e+01 -6.93545e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66359e+03 -2.12826e+02 -2.55387e+03 1.14077e+02 -6.05509e+03 Pressure (bar) -4.94499e+03 Step Time 604 604.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.57213e+01 8.08774e+01 6.39295e+01 4.85770e+01 -6.93308e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66324e+03 -2.12498e+02 -2.55591e+03 1.13900e+02 -6.05558e+03 Pressure (bar) -5.03797e+03 Step Time 605 605.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.50517e+01 8.11747e+01 6.38555e+01 4.85236e+01 -6.93576e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66363e+03 -2.12302e+02 -2.55589e+03 1.13946e+02 -6.05621e+03 Pressure (bar) -4.93118e+03 Step Time 606 606.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.68383e+01 8.10534e+01 6.39175e+01 4.85544e+01 -6.93240e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66313e+03 -2.11952e+02 -2.55832e+03 1.13726e+02 -6.05625e+03 Pressure (bar) -5.06493e+03 Step Time 607 607.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.59697e+01 8.14878e+01 6.38175e+01 4.84848e+01 -6.93628e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66370e+03 -2.11781e+02 -2.55783e+03 1.13827e+02 -6.05666e+03 Pressure (bar) -4.91127e+03 Step Time 608 608.00000 Step Time 609 609.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.48155e+01 8.09049e+01 6.38607e+01 4.85083e+01 -6.93388e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66335e+03 -2.11596e+02 -2.55931e+03 1.13677e+02 -6.05942e+03 Pressure (bar) -4.99937e+03 Step Time 610 610.00000 Step Time 611 611.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.49529e+01 8.11782e+01 6.38026e+01 4.84571e+01 -6.93514e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66352e+03 -2.11100e+02 -2.56092e+03 1.13594e+02 -6.06049e+03 Pressure (bar) -4.94817e+03 Step Time 612 612.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.51806e+01 8.09770e+01 6.38304e+01 4.84692e+01 -6.93339e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66327e+03 -2.10873e+02 -2.56237e+03 1.13464e+02 -6.06152e+03 Pressure (bar) -5.01511e+03 Step Time 613 613.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.53066e+01 8.13329e+01 6.37667e+01 4.84187e+01 -6.93531e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66354e+03 -2.10537e+02 -2.56312e+03 1.13450e+02 -6.06187e+03 Pressure (bar) -4.93912e+03 Step Time 614 614.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.57741e+01 8.10699e+01 6.38101e+01 4.84400e+01 -6.93282e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66317e+03 -2.10273e+02 -2.56495e+03 1.13281e+02 -6.06295e+03 Pressure (bar) -5.03538e+03 Step Time 615 615.00000 Step Time 616 616.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.48470e+01 8.11135e+01 6.37683e+01 4.84094e+01 -6.93423e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66338e+03 -2.10142e+02 -2.56504e+03 1.13299e+02 -6.06406e+03 Pressure (bar) -4.97706e+03 Step Time 617 617.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.63907e+01 8.11952e+01 6.37791e+01 4.84003e+01 -6.93233e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66309e+03 -2.09535e+02 -2.56806e+03 1.13066e+02 -6.06479e+03 Pressure (bar) -5.05218e+03 Step Time 618 618.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.50324e+01 8.12472e+01 6.37223e+01 4.83598e+01 -6.93437e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66339e+03 -2.09400e+02 -2.56797e+03 1.13108e+02 -6.06623e+03 Pressure (bar) -4.96784e+03 Step Time 619 619.00000 Step Time 620 620.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.53997e+01 8.11444e+01 6.37385e+01 4.83641e+01 -6.93306e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66320e+03 -2.09155e+02 -2.56936e+03 1.12990e+02 -6.06701e+03 Pressure (bar) -5.01806e+03 Step Time 621 621.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.52225e+01 8.13536e+01 6.36898e+01 4.83250e+01 -6.93447e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66340e+03 -2.08878e+02 -2.57003e+03 1.12974e+02 -6.06768e+03 Pressure (bar) -4.96149e+03 Step Time 622 622.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.58341e+01 8.12190e+01 6.37174e+01 4.83359e+01 -6.93261e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66312e+03 -2.08602e+02 -2.57170e+03 1.12827e+02 -6.06843e+03 Pressure (bar) -5.03365e+03 Step Time 623 623.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.55597e+01 8.15049e+01 6.36559e+01 4.82895e+01 -6.93468e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66343e+03 -2.08364e+02 -2.57202e+03 1.12850e+02 -6.06888e+03 Pressure (bar) -4.95125e+03 Step Time 624 624.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.65894e+01 8.13384e+01 6.37006e+01 4.83111e+01 -6.93203e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66303e+03 -2.08060e+02 -2.57404e+03 1.12664e+02 -6.06946e+03 Pressure (bar) -5.05470e+03 Step Time 625 625.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.62284e+01 8.17449e+01 6.36202e+01 4.82531e+01 -6.93505e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66347e+03 -2.07853e+02 -2.57394e+03 1.12735e+02 -6.06962e+03 Pressure (bar) -4.93586e+03 Step Time 626 626.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.79865e+01 8.15604e+01 6.36906e+01 4.82909e+01 -6.93128e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66292e+03 -2.07519e+02 -2.57644e+03 1.12496e+02 -6.06978e+03 Pressure (bar) -5.08523e+03 Step Time 627 627.00000 Step Time 628 628.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.52778e+01 8.13510e+01 6.36317e+01 4.82504e+01 -6.93346e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66324e+03 -2.07437e+02 -2.57610e+03 1.12556e+02 -6.07264e+03 Pressure (bar) -4.99170e+03 Step Time 629 629.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.96649e+01 8.19336e+01 6.36148e+01 4.81999e+01 -6.93042e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66277e+03 -2.05875e+02 -2.58324e+03 1.12044e+02 -6.07336e+03 Pressure (bar) -5.11750e+03 Step Time 630 630.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.56257e+01 8.15896e+01 6.35344e+01 4.81454e+01 -6.93352e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66323e+03 -2.05795e+02 -2.58259e+03 1.12143e+02 -6.07751e+03 Pressure (bar) -4.98166e+03 Step Time 631 631.00000 Step Time 632 632.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.68515e+01 8.15748e+01 6.35583e+01 4.81520e+01 -6.93156e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66293e+03 -2.05421e+02 -2.58466e+03 1.11966e+02 -6.07784e+03 Pressure (bar) -5.05719e+03 Step Time 633 633.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.59117e+01 8.17351e+01 6.34983e+01 4.81082e+01 -6.93374e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66325e+03 -2.05253e+02 -2.58466e+03 1.12017e+02 -6.07882e+03 Pressure (bar) -4.96865e+03 Step Time 634 634.00000 Step Time 635 635.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.58651e+01 8.15332e+01 6.35181e+01 4.81170e+01 -6.93236e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66304e+03 -2.05068e+02 -2.58582e+03 1.11908e+02 -6.07992e+03 Pressure (bar) -5.02091e+03 Step Time 636 636.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.62434e+01 8.18831e+01 6.34558e+01 4.80631e+01 -6.93380e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66325e+03 -2.04555e+02 -2.58741e+03 1.11847e+02 -6.08066e+03 Pressure (bar) -4.96330e+03 Step Time 637 637.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.63146e+01 8.16188e+01 6.34867e+01 4.80785e+01 -6.93182e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66296e+03 -2.04332e+02 -2.58891e+03 1.11702e+02 -6.08193e+03 Pressure (bar) -5.03833e+03 Step Time 638 638.00000 Step Time 639 639.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.58017e+01 8.16994e+01 6.34515e+01 4.80511e+01 -6.93292e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66312e+03 -2.04165e+02 -2.58923e+03 1.11708e+02 -6.08273e+03 Pressure (bar) -4.99294e+03 Step Time 640 640.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.67353e+01 8.17034e+01 6.34617e+01 4.80483e+01 -6.93144e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66289e+03 -2.03763e+02 -2.59129e+03 1.11544e+02 -6.08338e+03 Pressure (bar) -5.05066e+03 Step Time 641 641.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.59724e+01 8.18081e+01 6.34154e+01 4.80135e+01 -6.93303e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66312e+03 -2.03597e+02 -2.59144e+03 1.11574e+02 -6.08432e+03 Pressure (bar) -4.98536e+03 Step Time 642 642.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.74138e+01 8.18237e+01 6.34407e+01 4.80215e+01 -6.93095e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66281e+03 -2.03213e+02 -2.59361e+03 1.11389e+02 -6.08448e+03 Pressure (bar) -5.06784e+03 Step Time 643 643.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.63150e+01 8.19667e+01 6.33790e+01 4.79765e+01 -6.93327e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66315e+03 -2.03052e+02 -2.59352e+03 1.11453e+02 -6.08557e+03 Pressure (bar) -4.97392e+03 Step Time 644 644.00000 Step Time 645 645.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.62418e+01 8.17487e+01 6.33997e+01 4.79861e+01 -6.93180e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66294e+03 -2.02865e+02 -2.59472e+03 1.11338e+02 -6.08674e+03 Pressure (bar) -5.02896e+03 Step Time 646 646.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.66863e+01 8.21198e+01 6.33380e+01 4.79335e+01 -6.93334e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66316e+03 -2.02387e+02 -2.59612e+03 1.11297e+02 -6.08722e+03 Pressure (bar) -4.96779e+03 Step Time 647 647.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.67369e+01 8.18368e+01 6.33702e+01 4.79503e+01 -6.93125e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66285e+03 -2.02161e+02 -2.59767e+03 1.11143e+02 -6.08857e+03 Pressure (bar) -5.04696e+03 Step Time 648 648.00000 Step Time 649 649.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.61431e+01 8.19088e+01 6.33343e+01 4.79224e+01 -6.93242e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66302e+03 -2.02001e+02 -2.59793e+03 1.11158e+02 -6.08942e+03 Pressure (bar) -4.99886e+03 Step Time 650 650.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.72132e+01 8.19302e+01 6.33450e+01 4.79202e+01 -6.93085e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66278e+03 -2.01587e+02 -2.60007e+03 1.10987e+02 -6.08997e+03 Pressure (bar) -5.06059e+03 Step Time 651 651.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.63337e+01 8.20226e+01 6.32975e+01 4.78846e+01 -6.93254e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66303e+03 -2.01427e+02 -2.60016e+03 1.11027e+02 -6.09098e+03 Pressure (bar) -4.99090e+03 Step Time 652 652.00000 Step Time 653 653.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.64733e+01 8.19048e+01 6.33095e+01 4.78885e+01 -6.93144e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66286e+03 -2.01233e+02 -2.60127e+03 1.10928e+02 -6.09179e+03 Pressure (bar) -5.03258e+03 Step Time 654 654.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.65407e+01 8.21267e+01 6.32621e+01 4.78477e+01 -6.93257e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66302e+03 -2.00849e+02 -2.60242e+03 1.10892e+02 -6.09256e+03 Pressure (bar) -4.98681e+03 Step Time 655 655.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.68379e+01 8.19750e+01 6.32822e+01 4.78564e+01 -6.93101e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66279e+03 -2.00620e+02 -2.60382e+03 1.10762e+02 -6.09345e+03 Pressure (bar) -5.04621e+03 Step Time 656 656.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.68793e+01 8.22670e+01 6.32287e+01 4.78135e+01 -6.93272e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66304e+03 -2.00331e+02 -2.60442e+03 1.10778e+02 -6.09375e+03 Pressure (bar) -4.97852e+03 Step Time 657 657.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.74587e+01 8.20778e+01 6.32615e+01 4.78303e+01 -6.93049e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66271e+03 -2.00069e+02 -2.60616e+03 1.10609e+02 -6.09463e+03 Pressure (bar) -5.06450e+03 Step Time 658 658.00000 Step Time 659 659.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.64410e+01 8.20701e+01 6.32261e+01 4.78036e+01 -6.93174e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66289e+03 -1.99951e+02 -2.60622e+03 1.10639e+02 -6.09582e+03 Pressure (bar) -5.01202e+03 Step Time 660 660.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.81471e+01 8.22282e+01 6.32209e+01 4.77842e+01 -6.93000e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66263e+03 -1.99218e+02 -2.60966e+03 1.10388e+02 -6.09667e+03 Pressure (bar) -5.08047e+03 Step Time 661 661.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.66256e+01 8.21994e+01 6.31735e+01 4.77492e+01 -6.93180e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66289e+03 -1.99096e+02 -2.60957e+03 1.10443e+02 -6.09829e+03 Pressure (bar) -5.00470e+03 Step Time 662 662.00000 Step Time 663 663.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.70826e+01 8.21433e+01 6.31825e+01 4.77498e+01 -6.93063e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66271e+03 -1.98828e+02 -2.61099e+03 1.10324e+02 -6.09898e+03 Pressure (bar) -5.04952e+03 Step Time 664 664.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.67951e+01 8.22930e+01 6.31423e+01 4.77173e+01 -6.93187e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66289e+03 -1.98602e+02 -2.61148e+03 1.10334e+02 -6.09963e+03 Pressure (bar) -4.99877e+03 Step Time 665 665.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.75461e+01 8.22273e+01 6.31606e+01 4.77239e+01 -6.93021e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66265e+03 -1.98313e+02 -2.61314e+03 1.10186e+02 -6.10019e+03 Pressure (bar) -5.06329e+03 Step Time 666 666.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.71083e+01 8.24293e+01 6.31099e+01 4.76845e+01 -6.93203e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66291e+03 -1.98106e+02 -2.61337e+03 1.10230e+02 -6.10076e+03 Pressure (bar) -4.98996e+03 Step Time 667 667.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.83556e+01 8.23650e+01 6.31422e+01 4.77006e+01 -6.92969e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66256e+03 -1.97798e+02 -2.61533e+03 1.10044e+02 -6.10101e+03 Pressure (bar) -5.08307e+03 Step Time 668 668.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.77441e+01 8.26487e+01 6.30764e+01 4.76510e+01 -6.93234e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66295e+03 -1.97611e+02 -2.61521e+03 1.10135e+02 -6.10145e+03 Pressure (bar) -4.97702e+03 Step Time 669 669.00000 Step Time 670 670.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.69730e+01 8.22628e+01 6.30994e+01 4.76641e+01 -6.93068e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66270e+03 -1.97449e+02 -2.61639e+03 1.10009e+02 -6.10347e+03 Pressure (bar) -5.03783e+03 Step Time 671 671.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.83829e+01 8.28794e+01 6.30105e+01 4.75825e+01 -6.93231e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66293e+03 -1.96499e+02 -2.61957e+03 1.09887e+02 -6.10419e+03 Pressure (bar) -4.97303e+03 Step Time 672 672.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.75982e+01 8.23907e+01 6.30454e+01 4.76035e+01 -6.92994e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66258e+03 -1.96296e+02 -2.62113e+03 1.09714e+02 -6.10659e+03 Pressure (bar) -5.06028e+03 Step Time 673 673.00000 Step Time 674 674.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.71884e+01 8.25229e+01 6.30054e+01 4.75714e+01 -6.93127e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66277e+03 -1.96093e+02 -2.62149e+03 1.09736e+02 -6.10727e+03 Pressure (bar) -5.00548e+03 Step Time 675 675.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.81364e+01 8.24880e+01 6.30235e+01 4.75781e+01 -6.92951e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66251e+03 -1.95785e+02 -2.62326e+03 1.09579e+02 -6.10768e+03 Pressure (bar) -5.07443e+03 Step Time 676 676.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.75311e+01 8.26675e+01 6.29725e+01 4.75385e+01 -6.93145e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66280e+03 -1.95595e+02 -2.62338e+03 1.09637e+02 -6.10835e+03 Pressure (bar) -4.99573e+03 Step Time 677 677.00000 Step Time 678 678.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.72759e+01 8.24498e+01 6.29870e+01 4.75459e+01 -6.93021e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66261e+03 -1.95436e+02 -2.62440e+03 1.09535e+02 -6.10959e+03 Pressure (bar) -5.04187e+03 Step Time 679 679.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.78987e+01 8.28221e+01 6.29192e+01 4.74836e+01 -6.93140e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66278e+03 -1.94703e+02 -2.62687e+03 1.09440e+02 -6.11072e+03 Pressure (bar) -4.99302e+03 Step Time 680 680.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.77289e+01 8.25486e+01 6.29419e+01 4.74963e+01 -6.92964e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66251e+03 -1.94505e+02 -2.62822e+03 1.09302e+02 -6.11215e+03 Pressure (bar) -5.05918e+03 Step Time 681 681.00000 Step Time 682 682.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.73510e+01 8.26311e+01 6.29107e+01 4.74706e+01 -6.93060e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66265e+03 -1.94318e+02 -2.62863e+03 1.09311e+02 -6.11286e+03 Pressure (bar) -5.01875e+03 Step Time 683 683.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.81147e+01 8.26259e+01 6.29175e+01 4.74694e+01 -6.92928e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66245e+03 -1.93987e+02 -2.63036e+03 1.09171e+02 -6.11343e+03 Pressure (bar) -5.06996e+03 Step Time 684 684.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.75375e+01 8.27318e+01 6.28781e+01 4.74379e+01 -6.93069e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66266e+03 -1.93806e+02 -2.63060e+03 1.09206e+02 -6.11421e+03 Pressure (bar) -5.01207e+03 Step Time 685 685.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.87555e+01 8.27422e+01 6.28959e+01 4.74446e+01 -6.92884e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66238e+03 -1.93473e+02 -2.63250e+03 1.09039e+02 -6.11441e+03 Pressure (bar) -5.08525e+03 Step Time 686 686.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.79087e+01 8.28833e+01 6.28449e+01 4.74047e+01 -6.93089e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66269e+03 -1.93299e+02 -2.63251e+03 1.09109e+02 -6.11527e+03 Pressure (bar) -5.00182e+03 Step Time 687 687.00000 Step Time 688 688.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.76840e+01 8.26647e+01 6.28594e+01 4.74125e+01 -6.92958e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66249e+03 -1.93133e+02 -2.63359e+03 1.09001e+02 -6.11652e+03 Pressure (bar) -5.05056e+03 Step Time 689 689.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.82940e+01 8.30339e+01 6.28005e+01 4.73596e+01 -6.93091e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66268e+03 -1.92569e+02 -2.63534e+03 1.08956e+02 -6.11707e+03 Pressure (bar) -4.99745e+03 Step Time 690 690.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.81632e+01 8.27585e+01 6.28234e+01 4.73731e+01 -6.92905e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66240e+03 -1.92366e+02 -2.63675e+03 1.08810e+02 -6.11852e+03 Pressure (bar) -5.06733e+03 Step Time 691 691.00000 Step Time 692 692.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.76747e+01 8.28238e+01 6.27927e+01 4.73478e+01 -6.93008e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66255e+03 -1.92196e+02 -2.63707e+03 1.08829e+02 -6.11928e+03 Pressure (bar) -5.02454e+03 Step Time 693 693.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.86147e+01 8.28480e+01 6.27982e+01 4.73457e+01 -6.92867e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66234e+03 -1.91835e+02 -2.63893e+03 1.08679e+02 -6.11975e+03 Pressure (bar) -5.07916e+03 Step Time 694 694.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.78747e+01 8.29286e+01 6.27590e+01 4.73141e+01 -6.93017e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66256e+03 -1.91666e+02 -2.63909e+03 1.08723e+02 -6.12065e+03 Pressure (bar) -5.01752e+03 Step Time 695 695.00000 Step Time 696 696.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.79311e+01 8.28166e+01 6.27664e+01 4.73168e+01 -6.92920e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66241e+03 -1.91492e+02 -2.64010e+03 1.08632e+02 -6.12147e+03 Pressure (bar) -5.05423e+03 Step Time 697 697.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.80894e+01 8.30286e+01 6.27226e+01 4.72773e+01 -6.93017e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66255e+03 -1.91069e+02 -2.64141e+03 1.08600e+02 -6.12224e+03 Pressure (bar) -5.01381e+03 Step Time 698 698.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.82857e+01 8.28898e+01 6.27357e+01 4.72838e+01 -6.92878e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66234e+03 -1.90860e+02 -2.64269e+03 1.08478e+02 -6.12315e+03 Pressure (bar) -5.06660e+03 Step Time 699 699.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.84325e+01 8.31609e+01 6.26905e+01 4.72450e+01 -6.93028e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66256e+03 -1.90559e+02 -2.64335e+03 1.08502e+02 -6.12337e+03 Pressure (bar) -5.00689e+03 Step Time 700 700.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.88869e+01 8.29948e+01 6.27127e+01 4.72580e+01 -6.92830e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66227e+03 -1.90319e+02 -2.64495e+03 1.08342e+02 -6.12427e+03 Pressure (bar) -5.08306e+03 Step Time 701 701.00000 Step Time 702 702.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.79443e+01 8.29720e+01 6.26837e+01 4.72346e+01 -6.92941e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66243e+03 -1.90197e+02 -2.64505e+03 1.08375e+02 -6.12539e+03 Pressure (bar) -5.03636e+03 Step Time 703 703.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.95535e+01 8.31407e+01 6.26737e+01 4.72168e+01 -6.92786e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66219e+03 -1.89542e+02 -2.64811e+03 1.08159e+02 -6.12603e+03 Pressure (bar) -5.09743e+03 Step Time 704 704.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.81251e+01 8.30869e+01 6.26355e+01 4.71863e+01 -6.92945e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66242e+03 -1.89414e+02 -2.64807e+03 1.08219e+02 -6.12758e+03 Pressure (bar) -5.02993e+03 Step Time 705 705.00000 Step Time 706 706.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.85328e+01 8.30451e+01 6.26393e+01 4.71855e+01 -6.92840e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66227e+03 -1.89165e+02 -2.64938e+03 1.08109e+02 -6.12823e+03 Pressure (bar) -5.06972e+03 Step Time 707 707.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.82946e+01 8.31730e+01 6.26057e+01 4.71565e+01 -6.92949e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66243e+03 -1.88937e+02 -2.64990e+03 1.08126e+02 -6.12883e+03 Pressure (bar) -5.02491e+03 Step Time 708 708.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.89859e+01 8.31313e+01 6.26161e+01 4.71605e+01 -6.92802e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66220e+03 -1.88665e+02 -2.65145e+03 1.07988e+02 -6.12936e+03 Pressure (bar) -5.08238e+03 Step Time 709 709.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.86048e+01 8.32990e+01 6.25751e+01 4.71260e+01 -6.92963e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66244e+03 -1.88457e+02 -2.65170e+03 1.08039e+02 -6.12989e+03 Pressure (bar) -5.01738e+03 Step Time 710 710.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.97808e+01 8.32726e+01 6.25958e+01 4.71379e+01 -6.92754e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66213e+03 -1.88167e+02 -2.65353e+03 1.07863e+02 -6.13010e+03 Pressure (bar) -5.09982e+03 Step Time 711 711.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.92304e+01 8.35037e+01 6.25440e+01 4.70950e+01 -6.92988e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66247e+03 -1.87975e+02 -2.65347e+03 1.07960e+02 -6.13052e+03 Pressure (bar) -5.00606e+03 Step Time 712 712.00000 Step Time 713 713.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.84417e+01 8.31520e+01 6.25587e+01 4.71049e+01 -6.92841e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66225e+03 -1.87825e+02 -2.65457e+03 1.07839e+02 -6.13248e+03 Pressure (bar) -5.05970e+03 Step Time 714 714.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.98316e+01 8.37143e+01 6.24819e+01 4.70323e+01 -6.92984e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66245e+03 -1.86925e+02 -2.65753e+03 1.07754e+02 -6.13303e+03 Pressure (bar) -5.00308e+03 Step Time 715 715.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.90496e+01 8.32800e+01 6.25048e+01 4.70488e+01 -6.92773e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66214e+03 -1.86737e+02 -2.65899e+03 1.07588e+02 -6.13532e+03 Pressure (bar) -5.08014e+03 Step Time 716 716.00000 Step Time 717 717.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.86493e+01 8.33800e+01 6.24725e+01 4.70207e+01 -6.92890e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66231e+03 -1.86539e+02 -2.65934e+03 1.07618e+02 -6.13598e+03 Pressure (bar) -5.03171e+03 Step Time 718 718.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.95847e+01 8.33812e+01 6.24817e+01 4.70242e+01 -6.92734e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66207e+03 -1.86240e+02 -2.66103e+03 1.07470e+02 -6.13633e+03 Pressure (bar) -5.09301e+03 Step Time 719 719.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.89768e+01 8.35111e+01 6.24415e+01 4.69899e+01 -6.92905e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66233e+03 -1.86052e+02 -2.66116e+03 1.07533e+02 -6.13702e+03 Pressure (bar) -5.02331e+03 Step Time 720 720.00000 Step Time 721 721.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.87387e+01 8.33250e+01 6.24497e+01 4.69950e+01 -6.92795e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66216e+03 -1.85900e+02 -2.66213e+03 1.07436e+02 -6.13818e+03 Pressure (bar) -5.06413e+03 Step Time 722 722.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.93140e+01 8.36471e+01 6.23942e+01 4.69426e+01 -6.92902e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66231e+03 -1.85258e+02 -2.66423e+03 1.07380e+02 -6.13905e+03 Pressure (bar) -5.02046e+03 Step Time 723 723.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.91727e+01 8.34199e+01 6.24077e+01 4.69518e+01 -6.92744e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66208e+03 -1.85069e+02 -2.66550e+03 1.07249e+02 -6.14037e+03 Pressure (bar) -5.07925e+03 Step Time 724 724.00000 Step Time 725 725.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.87869e+01 8.34752e+01 6.23826e+01 4.69296e+01 -6.92830e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66220e+03 -1.84892e+02 -2.66589e+03 1.07265e+02 -6.14107e+03 Pressure (bar) -5.04344e+03 Step Time 726 726.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.95635e+01 8.35022e+01 6.23820e+01 4.69254e+01 -6.92711e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66202e+03 -1.84556e+02 -2.66758e+03 1.07132e+02 -6.14158e+03 Pressure (bar) -5.08951e+03 Step Time 727 727.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.89626e+01 8.35663e+01 6.23509e+01 4.68981e+01 -6.92836e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66221e+03 -1.84381e+02 -2.66782e+03 1.07173e+02 -6.14238e+03 Pressure (bar) -5.03756e+03 Step Time 728 728.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.02073e+01 8.36247e+01 6.23585e+01 4.69010e+01 -6.92670e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66196e+03 -1.84049e+02 -2.66967e+03 1.07014e+02 -6.14250e+03 Pressure (bar) -5.10370e+03 Step Time 729 729.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.93079e+01 8.37025e+01 6.23192e+01 4.68667e+01 -6.92852e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66222e+03 -1.83877e+02 -2.66969e+03 1.07090e+02 -6.14344e+03 Pressure (bar) -5.02892e+03 Step Time 730 730.00000 Step Time 731 731.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.91376e+01 8.35254e+01 6.23267e+01 4.68717e+01 -6.92736e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66205e+03 -1.83714e+02 -2.67073e+03 1.06987e+02 -6.14457e+03 Pressure (bar) -5.07224e+03 Step Time 732 732.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.96595e+01 8.38353e+01 6.22803e+01 4.68279e+01 -6.92854e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66222e+03 -1.83232e+02 -2.67215e+03 1.06973e+02 -6.14496e+03 Pressure (bar) -5.02438e+03 Step Time 733 733.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.96087e+01 8.36191e+01 6.22932e+01 4.68376e+01 -6.92688e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66197e+03 -1.83036e+02 -2.67349e+03 1.06834e+02 -6.14623e+03 Pressure (bar) -5.08710e+03 Step Time 734 734.00000 Step Time 735 735.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.90857e+01 8.36501e+01 6.22691e+01 4.68159e+01 -6.92780e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66210e+03 -1.82876e+02 -2.67378e+03 1.06859e+02 -6.14701e+03 Pressure (bar) -5.04859e+03 Step Time 736 736.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.00731e+01 8.37160e+01 6.22658e+01 4.68098e+01 -6.92654e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66191e+03 -1.82492e+02 -2.67569e+03 1.06714e+02 -6.14744e+03 Pressure (bar) -5.09805e+03 Step Time 737 737.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.92673e+01 8.37441e+01 6.22356e+01 4.67828e+01 -6.92786e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66211e+03 -1.82331e+02 -2.67584e+03 1.06764e+02 -6.14841e+03 Pressure (bar) -5.04246e+03 Step Time 738 738.00000 Step Time 739 739.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.93806e+01 8.36665e+01 6.22374e+01 4.67832e+01 -6.92699e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66198e+03 -1.82152e+02 -2.67684e+03 1.06677e+02 -6.14915e+03 Pressure (bar) -5.07546e+03 Step Time 740 740.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.94557e+01 8.38300e+01 6.22037e+01 4.67514e+01 -6.92787e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66210e+03 -1.81804e+02 -2.67785e+03 1.06670e+02 -6.14977e+03 Pressure (bar) -5.03910e+03 Step Time 741 741.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.97323e+01 8.37398e+01 6.22091e+01 4.67548e+01 -6.92662e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66192e+03 -1.81593e+02 -2.67910e+03 1.06555e+02 -6.15054e+03 Pressure (bar) -5.08654e+03 Step Time 742 742.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.97641e+01 8.39465e+01 6.21742e+01 4.67222e+01 -6.92796e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66211e+03 -1.81321e+02 -2.67965e+03 1.06590e+02 -6.15082e+03 Pressure (bar) -5.03294e+03 Step Time 743 743.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.03386e+01 8.38511e+01 6.21857e+01 4.67309e+01 -6.92620e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66185e+03 -1.81084e+02 -2.68119e+03 1.06438e+02 -6.15150e+03 Pressure (bar) -5.10151e+03 Step Time 744 744.00000 Step Time 745 745.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.93476e+01 8.37893e+01 6.21635e+01 4.67109e+01 -6.92717e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66199e+03 -1.80968e+02 -2.68128e+03 1.06476e+02 -6.15268e+03 Pressure (bar) -5.05937e+03 Step Time 746 746.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.10767e+01 8.40238e+01 6.21348e+01 4.66807e+01 -6.92573e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66177e+03 -1.80129e+02 -2.68499e+03 1.06242e+02 -6.15365e+03 Pressure (bar) -5.11594e+03 Step Time 747 747.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.95275e+01 8.39030e+01 6.21065e+01 4.66549e+01 -6.92713e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66197e+03 -1.80007e+02 -2.68495e+03 1.06304e+02 -6.15536e+03 Pressure (bar) -5.05480e+03 Step Time 748 748.00000 Step Time 749 749.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.00390e+01 8.39090e+01 6.21022e+01 4.66499e+01 -6.92619e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66183e+03 -1.79721e+02 -2.68637e+03 1.06195e+02 -6.15596e+03 Pressure (bar) -5.09056e+03 Step Time 750 750.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.96706e+01 8.39782e+01 6.20774e+01 4.66263e+01 -6.92716e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66197e+03 -1.79525e+02 -2.68677e+03 1.06223e+02 -6.15661e+03 Pressure (bar) -5.05013e+03 Step Time 751 751.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.05151e+01 8.40044e+01 6.20779e+01 4.66258e+01 -6.92584e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66177e+03 -1.79229e+02 -2.68837e+03 1.06089e+02 -6.15698e+03 Pressure (bar) -5.10188e+03 Step Time 752 752.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.99357e+01 8.40866e+01 6.20480e+01 4.65972e+01 -6.92727e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66198e+03 -1.79040e+02 -2.68857e+03 1.06147e+02 -6.15770e+03 Pressure (bar) -5.04336e+03 Step Time 753 753.00000 Step Time 754 754.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.97973e+01 8.39517e+01 6.20504e+01 4.65995e+01 -6.92634e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66184e+03 -1.78891e+02 -2.68947e+03 1.06059e+02 -6.15867e+03 Pressure (bar) -5.07758e+03 Step Time 755 755.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.02059e+01 8.41970e+01 6.20067e+01 4.65565e+01 -6.92723e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66197e+03 -1.78333e+02 -2.69126e+03 1.06025e+02 -6.15950e+03 Pressure (bar) -5.04090e+03 Step Time 756 756.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.01830e+01 8.40387e+01 6.20118e+01 4.65618e+01 -6.92591e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66177e+03 -1.78150e+02 -2.69243e+03 1.05906e+02 -6.16058e+03 Pressure (bar) -5.09039e+03 Step Time 757 757.00000 Step Time 758 758.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.98153e+01 8.40695e+01 6.19926e+01 4.65431e+01 -6.92662e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66187e+03 -1.77981e+02 -2.69281e+03 1.05923e+02 -6.16125e+03 Pressure (bar) -5.06024e+03 Step Time 759 759.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.05434e+01 8.41193e+01 6.19843e+01 4.65349e+01 -6.92561e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66172e+03 -1.77623e+02 -2.69454e+03 1.05798e+02 -6.16183e+03 Pressure (bar) -5.09925e+03 Step Time 760 760.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.99583e+01 8.41468e+01 6.19613e+01 4.65123e+01 -6.92664e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66187e+03 -1.77454e+02 -2.69479e+03 1.05837e+02 -6.16263e+03 Pressure (bar) -5.05566e+03 Step Time 761 761.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.11212e+01 8.42349e+01 6.19589e+01 4.65102e+01 -6.92525e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66166e+03 -1.77108e+02 -2.69662e+03 1.05690e+02 -6.16279e+03 Pressure (bar) -5.11127e+03 Step Time 762 762.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.02275e+01 8.42583e+01 6.19306e+01 4.64820e+01 -6.92676e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66188e+03 -1.76938e+02 -2.69670e+03 1.05759e+02 -6.16379e+03 Pressure (bar) -5.04856e+03 Step Time 763 763.00000 Step Time 764 764.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.01947e+01 8.41421e+01 6.19317e+01 4.64840e+01 -6.92578e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66173e+03 -1.76773e+02 -2.69769e+03 1.05666e+02 -6.16470e+03 Pressure (bar) -5.08506e+03 Step Time 765 765.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.05007e+01 8.43637e+01 6.18974e+01 4.64492e+01 -6.92677e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66188e+03 -1.76368e+02 -2.69884e+03 1.05667e+02 -6.16514e+03 Pressure (bar) -5.04480e+03 Step Time 766 766.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.06182e+01 8.42290e+01 6.19014e+01 4.64545e+01 -6.92538e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66167e+03 -1.76172e+02 -2.70010e+03 1.05541e+02 -6.16612e+03 Pressure (bar) -5.09760e+03 Step Time 767 767.00000 Step Time 768 768.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.01000e+01 8.42313e+01 6.18836e+01 4.64367e+01 -6.92614e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66178e+03 -1.76025e+02 -2.70038e+03 1.05566e+02 -6.16689e+03 Pressure (bar) -5.06532e+03 Step Time 769 769.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.10616e+01 8.43290e+01 6.18701e+01 4.64244e+01 -6.92505e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66161e+03 -1.75578e+02 -2.70246e+03 1.05424e+02 -6.16747e+03 Pressure (bar) -5.10741e+03 Step Time 770 770.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.02477e+01 8.43133e+01 6.18485e+01 4.64023e+01 -6.92616e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66178e+03 -1.75425e+02 -2.70262e+03 1.05471e+02 -6.16847e+03 Pressure (bar) -5.06071e+03 Step Time 771 771.00000 Step Time 772 772.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.04487e+01 8.42788e+01 6.18447e+01 4.63996e+01 -6.92542e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66166e+03 -1.75227e+02 -2.70364e+03 1.05389e+02 -6.16910e+03 Pressure (bar) -5.08854e+03 Step Time 773 773.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.03887e+01 8.43814e+01 6.18208e+01 4.63751e+01 -6.92616e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66177e+03 -1.74948e+02 -2.70441e+03 1.05395e+02 -6.16970e+03 Pressure (bar) -5.05755e+03 Step Time 774 774.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.07737e+01 8.43492e+01 6.18186e+01 4.63746e+01 -6.92511e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66161e+03 -1.74722e+02 -2.70565e+03 1.05288e+02 -6.17031e+03 Pressure (bar) -5.09773e+03 Step Time 775 775.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.06212e+01 8.44742e+01 6.17937e+01 4.63484e+01 -6.92621e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66177e+03 -1.74482e+02 -2.70614e+03 1.05325e+02 -6.17076e+03 Pressure (bar) -5.05264e+03 Step Time 776 776.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.13289e+01 8.44569e+01 6.17949e+01 4.63520e+01 -6.92474e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66155e+03 -1.74236e+02 -2.70762e+03 1.05187e+02 -6.17121e+03 Pressure (bar) -5.11053e+03 Step Time 777 777.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.10600e+01 8.46183e+01 6.17669e+01 4.63213e+01 -6.92637e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66179e+03 -1.74014e+02 -2.70783e+03 1.05263e+02 -6.17153e+03 Pressure (bar) -5.04485e+03 Step Time 778 778.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.23398e+01 8.46449e+01 6.17740e+01 4.63319e+01 -6.92427e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66148e+03 -1.73753e+02 -2.70961e+03 1.05082e+02 -6.17159e+03 Pressure (bar) -5.12834e+03 Step Time 779 779.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.19546e+01 8.48670e+01 6.17411e+01 4.62943e+01 -6.92664e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66183e+03 -1.73545e+02 -2.70948e+03 1.05212e+02 -6.17171e+03 Pressure (bar) -5.03413e+03 Step Time 780 780.00000 Step Time 781 781.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.06113e+01 8.44258e+01 6.17446e+01 4.63023e+01 -6.92516e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66160e+03 -1.73412e+02 -2.71056e+03 1.05082e+02 -6.17433e+03 Pressure (bar) -5.08656e+03 Step Time 782 782.00000 Step Time 783 783.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.08556e+01 8.46038e+01 6.17095e+01 4.62661e+01 -6.92588e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66171e+03 -1.72918e+02 -2.71212e+03 1.05057e+02 -6.17518e+03 Pressure (bar) -5.05578e+03 Step Time 784 784.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.09417e+01 8.45041e+01 6.17085e+01 4.62681e+01 -6.92479e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66154e+03 -1.72736e+02 -2.71322e+03 1.04953e+02 -6.17605e+03 Pressure (bar) -5.09694e+03 Step Time 785 785.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.11692e+01 8.47152e+01 6.16806e+01 4.62376e+01 -6.92595e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66171e+03 -1.72415e+02 -2.71397e+03 1.04985e+02 -6.17623e+03 Pressure (bar) -5.05028e+03 Step Time 786 786.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.14847e+01 8.46101e+01 6.16823e+01 4.62435e+01 -6.92439e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66148e+03 -1.72206e+02 -2.71535e+03 1.04846e+02 -6.17709e+03 Pressure (bar) -5.11030e+03 Step Time 787 787.00000 Step Time 788 788.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.06856e+01 8.45613e+01 6.16663e+01 4.62259e+01 -6.92526e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66160e+03 -1.72074e+02 -2.71551e+03 1.04883e+02 -6.17809e+03 Pressure (bar) -5.07326e+03 Step Time 789 789.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.21032e+01 8.47505e+01 6.16434e+01 4.62068e+01 -6.92402e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66141e+03 -1.71475e+02 -2.71822e+03 1.04712e+02 -6.17861e+03 Pressure (bar) -5.12179e+03 Step Time 790 790.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.08528e+01 8.46544e+01 6.16240e+01 4.61846e+01 -6.92526e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66160e+03 -1.71335e+02 -2.71826e+03 1.04773e+02 -6.18003e+03 Pressure (bar) -5.06790e+03 Step Time 791 791.00000 Step Time 792 792.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.12082e+01 8.46476e+01 6.16171e+01 4.61806e+01 -6.92443e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66147e+03 -1.71100e+02 -2.71945e+03 1.04680e+02 -6.18061e+03 Pressure (bar) -5.09948e+03 Step Time 793 793.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.10047e+01 8.47251e+01 6.15975e+01 4.61586e+01 -6.92528e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66160e+03 -1.70872e+02 -2.71996e+03 1.04706e+02 -6.18117e+03 Pressure (bar) -5.06401e+03 Step Time 794 794.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.16299e+01 8.47351e+01 6.15923e+01 4.61576e+01 -6.92411e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66142e+03 -1.70618e+02 -2.72137e+03 1.04587e+02 -6.18162e+03 Pressure (bar) -5.10940e+03 Step Time 795 795.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.12764e+01 8.48271e+01 6.15709e+01 4.61322e+01 -6.92537e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66160e+03 -1.70403e+02 -2.72166e+03 1.04643e+02 -6.18215e+03 Pressure (bar) -5.05815e+03 Step Time 796 796.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.23638e+01 8.48774e+01 6.15691e+01 4.61362e+01 -6.92372e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66136e+03 -1.70137e+02 -2.72329e+03 1.04492e+02 -6.18227e+03 Pressure (bar) -5.12355e+03 Step Time 797 797.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.18174e+01 8.49933e+01 6.15450e+01 4.61055e+01 -6.92555e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66163e+03 -1.69931e+02 -2.72334e+03 1.04589e+02 -6.18277e+03 Pressure (bar) -5.04969e+03 Step Time 798 798.00000 Step Time 799 799.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.11546e+01 8.47348e+01 6.15439e+01 4.61098e+01 -6.92439e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66145e+03 -1.69797e+02 -2.72430e+03 1.04484e+02 -6.18445e+03 Pressure (bar) -5.09160e+03 Step Time 800 800.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.23175e+01 8.51600e+01 6.14954e+01 4.60570e+01 -6.92553e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66161e+03 -1.69040e+02 -2.72664e+03 1.04461e+02 -6.18473e+03 Pressure (bar) -5.04631e+03 Step Time 801 801.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.17047e+01 8.48571e+01 6.14956e+01 4.60652e+01 -6.92386e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66136e+03 -1.68875e+02 -2.72791e+03 1.04316e+02 -6.18663e+03 Pressure (bar) -5.10741e+03 Step Time 802 802.00000 Step Time 803 803.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.12979e+01 8.48950e+01 6.14784e+01 4.60446e+01 -6.92479e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66150e+03 -1.68682e+02 -2.72825e+03 1.04352e+02 -6.18729e+03 Pressure (bar) -5.06856e+03 Step Time 804 804.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.22119e+01 8.49620e+01 6.14704e+01 4.60421e+01 -6.92354e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66131e+03 -1.68386e+02 -2.72984e+03 1.04225e+02 -6.18755e+03 Pressure (bar) -5.11778e+03 Step Time 805 805.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.15706e+01 8.49989e+01 6.14512e+01 4.60174e+01 -6.92489e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66151e+03 -1.68194e+02 -2.73001e+03 1.04290e+02 -6.18831e+03 Pressure (bar) -5.06191e+03 Step Time 806 806.00000 Step Time 807 807.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.14322e+01 8.48832e+01 6.14475e+01 4.60183e+01 -6.92401e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66138e+03 -1.68049e+02 -2.73090e+03 1.04207e+02 -6.18926e+03 Pressure (bar) -5.09461e+03 Step Time 808 808.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.18408e+01 8.51023e+01 6.14152e+01 4.59824e+01 -6.92487e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66150e+03 -1.67546e+02 -2.73240e+03 1.04199e+02 -6.18983e+03 Pressure (bar) -5.05888e+03 Step Time 809 809.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.18255e+01 8.49722e+01 6.14118e+01 4.59856e+01 -6.92362e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66131e+03 -1.67370e+02 -2.73355e+03 1.04085e+02 -6.19087e+03 Pressure (bar) -5.10595e+03 Step Time 810 810.00000 Step Time 811 811.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.14218e+01 8.49788e+01 6.13985e+01 4.59695e+01 -6.92430e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66141e+03 -1.67205e+02 -2.73388e+03 1.04108e+02 -6.19154e+03 Pressure (bar) -5.07726e+03 Step Time 812 812.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.22151e+01 8.50617e+01 6.13832e+01 4.59595e+01 -6.92334e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66126e+03 -1.66829e+02 -2.73564e+03 1.03991e+02 -6.19205e+03 Pressure (bar) -5.11421e+03 Step Time 813 813.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.15664e+01 8.50524e+01 6.13684e+01 4.59400e+01 -6.92433e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66141e+03 -1.66660e+02 -2.73587e+03 1.04036e+02 -6.19290e+03 Pressure (bar) -5.07257e+03 Step Time 814 814.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.28364e+01 8.51905e+01 6.13567e+01 4.59355e+01 -6.92300e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66121e+03 -1.66307e+02 -2.73769e+03 1.03897e+02 -6.19291e+03 Pressure (bar) -5.12561e+03 Step Time 815 815.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.18396e+01 8.51583e+01 6.13399e+01 4.59114e+01 -6.92444e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66142e+03 -1.66133e+02 -2.73775e+03 1.03972e+02 -6.19401e+03 Pressure (bar) -5.06531e+03 Step Time 816 816.00000 Step Time 817 817.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.18300e+01 8.50668e+01 6.13345e+01 4.59118e+01 -6.92351e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66128e+03 -1.65970e+02 -2.73873e+03 1.03883e+02 -6.19487e+03 Pressure (bar) -5.10032e+03 Step Time 818 818.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.21139e+01 8.52578e+01 6.13108e+01 4.58826e+01 -6.92447e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66142e+03 -1.65595e+02 -2.73970e+03 1.03903e+02 -6.19517e+03 Pressure (bar) -5.06142e+03 Step Time 819 819.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.22747e+01 8.51600e+01 6.13055e+01 4.58857e+01 -6.92314e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66122e+03 -1.65405e+02 -2.74094e+03 1.03783e+02 -6.19607e+03 Pressure (bar) -5.11176e+03 Step Time 820 820.00000 Step Time 821 821.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.16980e+01 8.51326e+01 6.12940e+01 4.58703e+01 -6.92387e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66133e+03 -1.65260e+02 -2.74117e+03 1.03813e+02 -6.19687e+03 Pressure (bar) -5.08089e+03 Step Time 822 822.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.27621e+01 8.52732e+01 6.12718e+01 4.58550e+01 -6.92283e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66117e+03 -1.64769e+02 -2.74338e+03 1.03677e+02 -6.19740e+03 Pressure (bar) -5.12129e+03 Step Time 823 823.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.18456e+01 8.52117e+01 6.12589e+01 4.58361e+01 -6.92388e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66132e+03 -1.64615e+02 -2.74351e+03 1.03729e+02 -6.19849e+03 Pressure (bar) -5.07640e+03 Step Time 824 824.00000 Step Time 825 825.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.20914e+01 8.52012e+01 6.12497e+01 4.58319e+01 -6.92317e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66121e+03 -1.64407e+02 -2.74456e+03 1.03651e+02 -6.19908e+03 Pressure (bar) -5.10298e+03 Step Time 826 826.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.19822e+01 8.52744e+01 6.12338e+01 4.58115e+01 -6.92389e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66132e+03 -1.64151e+02 -2.74519e+03 1.03669e+02 -6.19961e+03 Pressure (bar) -5.07283e+03 Step Time 827 827.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.24374e+01 8.52776e+01 6.12243e+01 4.58091e+01 -6.92289e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66117e+03 -1.63919e+02 -2.74645e+03 1.03568e+02 -6.20014e+03 Pressure (bar) -5.11132e+03 Step Time 828 828.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.22124e+01 8.53618e+01 6.12091e+01 4.57868e+01 -6.92396e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66132e+03 -1.63687e+02 -2.74685e+03 1.03614e+02 -6.20060e+03 Pressure (bar) -5.06777e+03 Step Time 829 829.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.30323e+01 8.53973e+01 6.12003e+01 4.57880e+01 -6.92255e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66111e+03 -1.63440e+02 -2.74832e+03 1.03482e+02 -6.20089e+03 Pressure (bar) -5.12344e+03 Step Time 830 830.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.26546e+01 8.54999e+01 6.11852e+01 4.57620e+01 -6.92411e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66134e+03 -1.63217e+02 -2.74848e+03 1.03566e+02 -6.20130e+03 Pressure (bar) -5.06070e+03 Step Time 831 831.00000 Step Time 832 832.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.21083e+01 8.52930e+01 6.11794e+01 4.57642e+01 -6.92311e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66119e+03 -1.63092e+02 -2.74936e+03 1.03475e+02 -6.20274e+03 Pressure (bar) -5.09671e+03 Step Time 833 833.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.30608e+01 8.56448e+01 6.11329e+01 4.57113e+01 -6.92404e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66132e+03 -1.62232e+02 -2.75207e+03 1.03437e+02 -6.20356e+03 Pressure (bar) -5.05862e+03 Step Time 834 834.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.26017e+01 8.54136e+01 6.11260e+01 4.57161e+01 -6.92261e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66110e+03 -1.62076e+02 -2.75323e+03 1.03312e+02 -6.20516e+03 Pressure (bar) -5.11070e+03 Step Time 835 835.00000 Step Time 836 836.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.22695e+01 8.54422e+01 6.11138e+01 4.56982e+01 -6.92340e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66122e+03 -1.61876e+02 -2.75362e+03 1.03342e+02 -6.20577e+03 Pressure (bar) -5.07779e+03 Step Time 837 837.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.30272e+01 8.55062e+01 6.11007e+01 4.56937e+01 -6.92233e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66106e+03 -1.61588e+02 -2.75510e+03 1.03231e+02 -6.20611e+03 Pressure (bar) -5.11944e+03 Step Time 838 838.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.24883e+01 8.55291e+01 6.10885e+01 4.56728e+01 -6.92348e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66123e+03 -1.61389e+02 -2.75534e+03 1.03287e+02 -6.20681e+03 Pressure (bar) -5.07169e+03 Step Time 839 839.00000 Step Time 840 840.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.24105e+01 8.54464e+01 6.10813e+01 4.56721e+01 -6.92272e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66111e+03 -1.61247e+02 -2.75617e+03 1.03214e+02 -6.20762e+03 Pressure (bar) -5.09962e+03 Step Time 841 841.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.27083e+01 8.56172e+01 6.10548e+01 4.56401e+01 -6.92346e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66122e+03 -1.60750e+02 -2.75764e+03 1.03208e+02 -6.20830e+03 Pressure (bar) -5.06901e+03 Step Time 842 842.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.27549e+01 8.55294e+01 6.10462e+01 4.56408e+01 -6.92238e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66105e+03 -1.60578e+02 -2.75871e+03 1.03109e+02 -6.20918e+03 Pressure (bar) -5.10910e+03 Step Time 843 843.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.30581e+01 8.57309e+01 6.10292e+01 4.56142e+01 -6.92354e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66122e+03 -1.60247e+02 -2.75940e+03 1.03153e+02 -6.20921e+03 Pressure (bar) -5.06336e+03 Step Time 844 844.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.33395e+01 8.56471e+01 6.10198e+01 4.56182e+01 -6.92201e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66099e+03 -1.60051e+02 -2.76075e+03 1.03020e+02 -6.21007e+03 Pressure (bar) -5.12185e+03 Step Time 845 845.00000 Step Time 846 846.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.24796e+01 8.55682e+01 6.10111e+01 4.56029e+01 -6.92286e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66112e+03 -1.59912e+02 -2.76089e+03 1.03062e+02 -6.21112e+03 Pressure (bar) -5.08524e+03 Step Time 847 847.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.40055e+01 8.57997e+01 6.09819e+01 4.55845e+01 -6.92166e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66093e+03 -1.59325e+02 -2.76349e+03 1.02909e+02 -6.21139e+03 Pressure (bar) -5.13283e+03 Step Time 848 848.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.26559e+01 8.56579e+01 6.09729e+01 4.55653e+01 -6.92289e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66112e+03 -1.59174e+02 -2.76351e+03 1.02976e+02 -6.21289e+03 Pressure (bar) -5.07990e+03 Step Time 849 849.00000 Step Time 850 850.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.30167e+01 8.56662e+01 6.09607e+01 4.55609e+01 -6.92208e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66099e+03 -1.58946e+02 -2.76466e+03 1.02890e+02 -6.21343e+03 Pressure (bar) -5.11066e+03 Step Time 851 851.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.28217e+01 8.57274e+01 6.09489e+01 4.55415e+01 -6.92293e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66112e+03 -1.58710e+02 -2.76514e+03 1.02924e+02 -6.21393e+03 Pressure (bar) -5.07571e+03 Step Time 852 852.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.34671e+01 8.57625e+01 6.09358e+01 4.55395e+01 -6.92178e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66094e+03 -1.58466e+02 -2.76650e+03 1.02814e+02 -6.21431e+03 Pressure (bar) -5.12027e+03 Step Time 853 853.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.31223e+01 8.58305e+01 6.09256e+01 4.55175e+01 -6.92303e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66113e+03 -1.58240e+02 -2.76677e+03 1.02878e+02 -6.21478e+03 Pressure (bar) -5.06934e+03 Step Time 854 854.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.42626e+01 8.59210e+01 6.09121e+01 4.55198e+01 -6.92141e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66088e+03 -1.57988e+02 -2.76836e+03 1.02733e+02 -6.21480e+03 Pressure (bar) -5.13403e+03 Step Time 855 855.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.37279e+01 8.60031e+01 6.09037e+01 4.54936e+01 -6.92323e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66115e+03 -1.57764e+02 -2.76837e+03 1.02839e+02 -6.21524e+03 Pressure (bar) -5.06038e+03 Step Time 856 856.00000 Step Time 857 857.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.29372e+01 8.57391e+01 6.08939e+01 4.54963e+01 -6.92208e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66098e+03 -1.57640e+02 -2.76930e+03 1.02737e+02 -6.21704e+03 Pressure (bar) -5.10153e+03 Step Time 858 858.00000 Step Time 859 859.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.30154e+01 8.58383e+01 6.08748e+01 4.54719e+01 -6.92266e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66106e+03 -1.57255e+02 -2.77042e+03 1.02735e+02 -6.21772e+03 Pressure (bar) -5.07671e+03 Step Time 860 860.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.32117e+01 8.58083e+01 6.08635e+01 4.54697e+01 -6.92180e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66093e+03 -1.57068e+02 -2.77145e+03 1.02653e+02 -6.21836e+03 Pressure (bar) -5.10875e+03 Step Time 861 861.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.32294e+01 8.59190e+01 6.08505e+01 4.54477e+01 -6.92270e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66106e+03 -1.56776e+02 -2.77209e+03 1.02685e+02 -6.21872e+03 Pressure (bar) -5.07203e+03 Step Time 862 862.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.36604e+01 8.59042e+01 6.08376e+01 4.54476e+01 -6.92149e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66088e+03 -1.56567e+02 -2.77335e+03 1.02574e+02 -6.21929e+03 Pressure (bar) -5.11870e+03 Step Time 863 863.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.36156e+01 8.60398e+01 6.08279e+01 4.54241e+01 -6.92283e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66108e+03 -1.56307e+02 -2.77369e+03 1.02642e+02 -6.21944e+03 Pressure (bar) -5.06523e+03 Step Time 864 864.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.44759e+01 8.60652e+01 6.08137e+01 4.54281e+01 -6.92110e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66082e+03 -1.56084e+02 -2.77522e+03 1.02495e+02 -6.21976e+03 Pressure (bar) -5.13316e+03 Step Time 865 865.00000 Step Time 866 866.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.30439e+01 8.58747e+01 6.08079e+01 4.54130e+01 -6.92208e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66096e+03 -1.55962e+02 -2.77523e+03 1.02547e+02 -6.22139e+03 Pressure (bar) -5.09018e+03 Step Time 867 867.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.56446e+01 8.63506e+01 6.07382e+01 4.53611e+01 -6.92057e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66072e+03 -1.54643e+02 -2.78051e+03 1.02303e+02 -6.22240e+03 Pressure (bar) -5.14999e+03 Step Time 868 868.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.32849e+01 8.60070e+01 6.07336e+01 4.53420e+01 -6.92196e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66093e+03 -1.54509e+02 -2.78036e+03 1.02381e+02 -6.22497e+03 Pressure (bar) -5.08646e+03 Step Time 869 869.00000 Step Time 870 870.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.41144e+01 8.61148e+01 6.07115e+01 4.53312e+01 -6.92103e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66079e+03 -1.54138e+02 -2.78205e+03 1.02274e+02 -6.22535e+03 Pressure (bar) -5.12074e+03 Step Time 871 871.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.34289e+01 8.60775e+01 6.07061e+01 4.53146e+01 -6.92201e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66093e+03 -1.53959e+02 -2.78225e+03 1.02325e+02 -6.22621e+03 Pressure (bar) -5.07988e+03 Step Time 872 872.00000 Step Time 873 873.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.35453e+01 8.60539e+01 6.06943e+01 4.53110e+01 -6.92136e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66083e+03 -1.53788e+02 -2.78313e+03 1.02258e+02 -6.22681e+03 Pressure (bar) -5.10399e+03 Step Time 874 874.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.35811e+01 8.61434e+01 6.06810e+01 4.52900e+01 -6.92201e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66093e+03 -1.53459e+02 -2.78399e+03 1.02272e+02 -6.22733e+03 Pressure (bar) -5.07685e+03 Step Time 875 875.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.38566e+01 8.61292e+01 6.06666e+01 4.52873e+01 -6.92109e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66079e+03 -1.53262e+02 -2.78508e+03 1.02184e+02 -6.22793e+03 Pressure (bar) -5.11168e+03 Step Time 876 876.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.38269e+01 8.62306e+01 6.06582e+01 4.52667e+01 -6.92208e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66093e+03 -1.52987e+02 -2.78559e+03 1.02228e+02 -6.22823e+03 Pressure (bar) -5.07181e+03 Step Time 877 877.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.43906e+01 8.62419e+01 6.06414e+01 4.52664e+01 -6.92077e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66074e+03 -1.52772e+02 -2.78692e+03 1.02110e+02 -6.22870e+03 Pressure (bar) -5.12222e+03 Step Time 878 878.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.42863e+01 8.63668e+01 6.06371e+01 4.52437e+01 -6.92222e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66095e+03 -1.52517e+02 -2.78716e+03 1.02191e+02 -6.22883e+03 Pressure (bar) -5.06434e+03 Step Time 879 879.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.53758e+01 8.64374e+01 6.06175e+01 4.52478e+01 -6.92036e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66067e+03 -1.52293e+02 -2.78876e+03 1.02034e+02 -6.22893e+03 Pressure (bar) -5.13789e+03 Step Time 880 880.00000 Step Time 881 881.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.35867e+01 8.61750e+01 6.06149e+01 4.52327e+01 -6.92142e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66083e+03 -1.52170e+02 -2.78872e+03 1.02093e+02 -6.23094e+03 Pressure (bar) -5.09065e+03 Step Time 882 882.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.63577e+01 8.67019e+01 6.05331e+01 4.51724e+01 -6.91990e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66058e+03 -1.50670e+02 -2.79457e+03 1.01839e+02 -6.23214e+03 Pressure (bar) -5.15056e+03 Step Time 883 883.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.39165e+01 8.63418e+01 6.05337e+01 4.51533e+01 -6.92140e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66081e+03 -1.50521e+02 -2.79440e+03 1.01928e+02 -6.23477e+03 Pressure (bar) -5.08267e+03 Step Time 884 884.00000 Step Time 885 885.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.46070e+01 8.64168e+01 6.05135e+01 4.51471e+01 -6.92043e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66066e+03 -1.50244e+02 -2.79577e+03 1.01827e+02 -6.23509e+03 Pressure (bar) -5.11859e+03 Step Time 886 886.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.41220e+01 8.64220e+01 6.05108e+01 4.51296e+01 -6.92147e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66081e+03 -1.50033e+02 -2.79602e+03 1.01885e+02 -6.23572e+03 Pressure (bar) -5.07558e+03 Step Time 887 887.00000 Step Time 888 888.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.40277e+01 8.63537e+01 6.04984e+01 4.51275e+01 -6.92079e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66071e+03 -1.49897e+02 -2.79680e+03 1.01818e+02 -6.23650e+03 Pressure (bar) -5.10041e+03 Step Time 889 889.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.43352e+01 8.65077e+01 6.04788e+01 4.50984e+01 -6.92146e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66081e+03 -1.49375e+02 -2.79828e+03 1.01819e+02 -6.23714e+03 Pressure (bar) -5.07237e+03 Step Time 890 890.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.43585e+01 8.64400e+01 6.04626e+01 4.50970e+01 -6.92048e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66066e+03 -1.49211e+02 -2.79929e+03 1.01728e+02 -6.23799e+03 Pressure (bar) -5.10869e+03 Step Time 891 891.00000 Step Time 892 892.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.40377e+01 8.64307e+01 6.04582e+01 4.50851e+01 -6.92101e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66074e+03 -1.49039e+02 -2.79963e+03 1.01750e+02 -6.23856e+03 Pressure (bar) -5.08625e+03 Step Time 893 893.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.46863e+01 8.65233e+01 6.04339e+01 4.50724e+01 -6.92025e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66062e+03 -1.48659e+02 -2.80127e+03 1.01658e+02 -6.23909e+03 Pressure (bar) -5.11508e+03 Step Time 894 894.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.41574e+01 8.64920e+01 6.04313e+01 4.50584e+01 -6.92102e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66073e+03 -1.48480e+02 -2.80152e+03 1.01697e+02 -6.23982e+03 Pressure (bar) -5.08240e+03 Step Time 895 895.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.51935e+01 8.66381e+01 6.04062e+01 4.50493e+01 -6.91997e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66057e+03 -1.48126e+02 -2.80321e+03 1.01588e+02 -6.23995e+03 Pressure (bar) -5.12347e+03 Step Time 896 896.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.43640e+01 8.65746e+01 6.04065e+01 4.50326e+01 -6.92109e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66074e+03 -1.47936e+02 -2.80333e+03 1.01652e+02 -6.24090e+03 Pressure (bar) -5.07630e+03 Step Time 897 897.00000 Step Time 898 898.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.44184e+01 8.65349e+01 6.03918e+01 4.50297e+01 -6.92036e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66063e+03 -1.47776e+02 -2.80422e+03 1.01581e+02 -6.24158e+03 Pressure (bar) -5.10356e+03 Step Time 899 899.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.45695e+01 8.66515e+01 6.03820e+01 4.50080e+01 -6.92112e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66074e+03 -1.47414e+02 -2.80509e+03 1.01605e+02 -6.24194e+03 Pressure (bar) -5.07254e+03 Step Time 900 900.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.47891e+01 8.66212e+01 6.03633e+01 4.50060e+01 -6.92007e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66058e+03 -1.47230e+02 -2.80619e+03 1.01509e+02 -6.24263e+03 Pressure (bar) -5.11210e+03 Step Time 901 901.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.49203e+01 8.67602e+01 6.03607e+01 4.49852e+01 -6.92122e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66075e+03 -1.46932e+02 -2.80667e+03 1.01568e+02 -6.24268e+03 Pressure (bar) -5.06655e+03 Step Time 902 902.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.54535e+01 8.67587e+01 6.03376e+01 4.49859e+01 -6.91973e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66052e+03 -1.46732e+02 -2.80803e+03 1.01439e+02 -6.24323e+03 Pressure (bar) -5.12445e+03 Step Time 903 903.00000 Step Time 904 904.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.43712e+01 8.66156e+01 6.03378e+01 4.49734e+01 -6.92057e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66065e+03 -1.46596e+02 -2.80811e+03 1.01485e+02 -6.24449e+03 Pressure (bar) -5.08763e+03 Step Time 905 905.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.62864e+01 8.69597e+01 6.02869e+01 4.49422e+01 -6.91934e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66045e+03 -1.45742e+02 -2.81154e+03 1.01322e+02 -6.24486e+03 Pressure (bar) -5.13564e+03 Step Time 906 906.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.45576e+01 8.67138e+01 6.02903e+01 4.49266e+01 -6.92055e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66063e+03 -1.45590e+02 -2.81149e+03 1.01393e+02 -6.24675e+03 Pressure (bar) -5.08201e+03 Step Time 907 907.00000 Step Time 908 908.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.51073e+01 8.67786e+01 6.02687e+01 4.49185e+01 -6.91975e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66051e+03 -1.45308e+02 -2.81280e+03 1.01308e+02 -6.24716e+03 Pressure (bar) -5.11225e+03 Step Time 909 909.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.47091e+01 8.67783e+01 6.02676e+01 4.49034e+01 -6.92060e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66064e+03 -1.45097e+02 -2.81311e+03 1.01352e+02 -6.24775e+03 Pressure (bar) -5.07710e+03 Step Time 910 910.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.56312e+01 8.68936e+01 6.02430e+01 4.48978e+01 -6.91947e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66046e+03 -1.44816e+02 -2.81457e+03 1.01244e+02 -6.24786e+03 Pressure (bar) -5.12129e+03 Step Time 911 911.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.49977e+01 8.68755e+01 6.02463e+01 4.48802e+01 -6.92071e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66065e+03 -1.44600e+02 -2.81472e+03 1.01316e+02 -6.24857e+03 Pressure (bar) -5.07016e+03 Step Time 912 912.00000 Step Time 913 913.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.48167e+01 8.67839e+01 6.02305e+01 4.48784e+01 -6.91991e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66053e+03 -1.44466e+02 -2.81554e+03 1.01243e+02 -6.24950e+03 Pressure (bar) -5.09923e+03 Step Time 914 914.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.52772e+01 8.69736e+01 6.02160e+01 4.48499e+01 -6.92072e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66064e+03 -1.43946e+02 -2.81689e+03 1.01259e+02 -6.24982e+03 Pressure (bar) -5.06595e+03 Step Time 915 915.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.52091e+01 8.68796e+01 6.01951e+01 4.48491e+01 -6.91958e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66047e+03 -1.43787e+02 -2.81794e+03 1.01159e+02 -6.25083e+03 Pressure (bar) -5.10850e+03 Step Time 916 916.00000 Step Time 917 917.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.48083e+01 8.68586e+01 6.01934e+01 4.48369e+01 -6.92021e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66056e+03 -1.43609e+02 -2.81824e+03 1.01189e+02 -6.25145e+03 Pressure (bar) -5.08172e+03 Step Time 918 918.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.56022e+01 8.69741e+01 6.01669e+01 4.48255e+01 -6.91933e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66043e+03 -1.43244e+02 -2.81986e+03 1.01094e+02 -6.25179e+03 Pressure (bar) -5.11548e+03 Step Time 919 919.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.49573e+01 8.69260e+01 6.01683e+01 4.48112e+01 -6.92025e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66056e+03 -1.43056e+02 -2.82006e+03 1.01144e+02 -6.25259e+03 Pressure (bar) -5.07636e+03 Step Time 920 920.00000 Step Time 921 921.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.50630e+01 8.69101e+01 6.01531e+01 4.48070e+01 -6.91964e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66047e+03 -1.42889e+02 -2.82089e+03 1.01084e+02 -6.25316e+03 Pressure (bar) -5.09907e+03 Step Time 922 922.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.51038e+01 8.69873e+01 6.01448e+01 4.47878e+01 -6.92026e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66056e+03 -1.42549e+02 -2.82173e+03 1.01100e+02 -6.25363e+03 Pressure (bar) -5.07280e+03 Step Time 923 923.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.53598e+01 8.69837e+01 6.01255e+01 4.47840e+01 -6.91939e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66043e+03 -1.42357e+02 -2.82277e+03 1.01020e+02 -6.25420e+03 Pressure (bar) -5.10546e+03 Step Time 924 924.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.53388e+01 8.70688e+01 6.01239e+01 4.47658e+01 -6.92032e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66057e+03 -1.42070e+02 -2.82327e+03 1.01065e+02 -6.25447e+03 Pressure (bar) -5.06747e+03 Step Time 925 925.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.58663e+01 8.70933e+01 6.00997e+01 4.47637e+01 -6.91909e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66038e+03 -1.41863e+02 -2.82453e+03 1.00958e+02 -6.25491e+03 Pressure (bar) -5.11486e+03 Step Time 926 926.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.57773e+01 8.71965e+01 6.01050e+01 4.47442e+01 -6.92046e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66058e+03 -1.41594e+02 -2.82477e+03 1.01036e+02 -6.25501e+03 Pressure (bar) -5.05992e+03 Step Time 927 927.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.67983e+01 8.72827e+01 6.00748e+01 4.47454e+01 -6.91870e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66032e+03 -1.41381e+02 -2.82629e+03 1.00892e+02 -6.25512e+03 Pressure (bar) -5.12940e+03 Step Time 928 928.00000 Step Time 929 929.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.51120e+01 8.70234e+01 6.00790e+01 4.47325e+01 -6.91971e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66047e+03 -1.41250e+02 -2.82626e+03 1.00948e+02 -6.25700e+03 Pressure (bar) -5.08434e+03 Step Time 930 930.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.78643e+01 8.75625e+01 5.99929e+01 4.46736e+01 -6.91823e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66023e+03 -1.39750e+02 -2.83185e+03 1.00726e+02 -6.25793e+03 Pressure (bar) -5.14156e+03 Step Time 931 931.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.54076e+01 8.71753e+01 6.00027e+01 4.46576e+01 -6.91967e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66044e+03 -1.39594e+02 -2.83167e+03 1.00810e+02 -6.26057e+03 Pressure (bar) -5.07602e+03 Step Time 932 932.00000 Step Time 933 933.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.61601e+01 8.72770e+01 5.99762e+01 4.46490e+01 -6.91874e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66030e+03 -1.39291e+02 -2.83308e+03 1.00716e+02 -6.26081e+03 Pressure (bar) -5.11048e+03 Step Time 934 934.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.55891e+01 8.72481e+01 5.99807e+01 4.46343e+01 -6.91974e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66045e+03 -1.39081e+02 -2.83329e+03 1.00772e+02 -6.26152e+03 Pressure (bar) -5.06867e+03 Step Time 935 935.00000 Step Time 936 936.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.55714e+01 8.72053e+01 5.99643e+01 4.46309e+01 -6.91909e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66035e+03 -1.38938e+02 -2.83406e+03 1.00711e+02 -6.26219e+03 Pressure (bar) -5.09274e+03 Step Time 937 937.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.57810e+01 8.73242e+01 5.99541e+01 4.46077e+01 -6.91975e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66045e+03 -1.38494e+02 -2.83518e+03 1.00725e+02 -6.26265e+03 Pressure (bar) -5.06475e+03 Step Time 938 938.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.58885e+01 8.72873e+01 5.99326e+01 4.46049e+01 -6.91881e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66030e+03 -1.38326e+02 -2.83617e+03 1.00642e+02 -6.26337e+03 Pressure (bar) -5.09995e+03 Step Time 939 939.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.60901e+01 8.74227e+01 5.99332e+01 4.45853e+01 -6.91983e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66045e+03 -1.37993e+02 -2.83676e+03 1.00692e+02 -6.26340e+03 Pressure (bar) -5.05876e+03 Step Time 940 940.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.64344e+01 8.74057e+01 5.99053e+01 4.45839e+01 -6.91849e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66025e+03 -1.37808e+02 -2.83799e+03 1.00578e+02 -6.26406e+03 Pressure (bar) -5.11013e+03 Step Time 941 941.00000 Step Time 942 942.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.56032e+01 8.73004e+01 5.99087e+01 4.45729e+01 -6.91924e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66036e+03 -1.37660e+02 -2.83811e+03 1.00619e+02 -6.26505e+03 Pressure (bar) -5.07726e+03 Step Time 943 943.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.70820e+01 8.75635e+01 5.98637e+01 4.45490e+01 -6.91816e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66020e+03 -1.36990e+02 -2.84077e+03 1.00491e+02 -6.26533e+03 Pressure (bar) -5.11876e+03 Step Time 944 944.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.57660e+01 8.73838e+01 5.98714e+01 4.45354e+01 -6.91926e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66036e+03 -1.36825e+02 -2.84078e+03 1.00553e+02 -6.26678e+03 Pressure (bar) -5.07091e+03 Step Time 945 945.00000 Step Time 946 946.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.61569e+01 8.74256e+01 5.98494e+01 4.45281e+01 -6.91854e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66025e+03 -1.36582e+02 -2.84191e+03 1.00482e+02 -6.26721e+03 Pressure (bar) -5.09811e+03 Step Time 947 947.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.59079e+01 8.74436e+01 5.98505e+01 4.45138e+01 -6.91930e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66036e+03 -1.36347e+02 -2.84229e+03 1.00519e+02 -6.26768e+03 Pressure (bar) -5.06602e+03 Step Time 948 948.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.65825e+01 8.75226e+01 5.98239e+01 4.45078e+01 -6.91827e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66020e+03 -1.36096e+02 -2.84358e+03 1.00426e+02 -6.26793e+03 Pressure (bar) -5.10568e+03 Step Time 949 949.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.61681e+01 8.75319e+01 5.98309e+01 4.44920e+01 -6.91940e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66037e+03 -1.35860e+02 -2.84380e+03 1.00489e+02 -6.26844e+03 Pressure (bar) -5.05945e+03 Step Time 950 950.00000 Step Time 951 951.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.59609e+01 8.74453e+01 5.98132e+01 4.44896e+01 -6.91867e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66026e+03 -1.35738e+02 -2.84453e+03 1.00425e+02 -6.26932e+03 Pressure (bar) -5.08578e+03 Step Time 952 952.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.64213e+01 8.76281e+01 5.97952e+01 4.44569e+01 -6.91938e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66036e+03 -1.35075e+02 -2.84630e+03 1.00427e+02 -6.26993e+03 Pressure (bar) -5.05518e+03 Step Time 953 953.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.63124e+01 8.75400e+01 5.97716e+01 4.44550e+01 -6.91833e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66020e+03 -1.34927e+02 -2.84727e+03 1.00339e+02 -6.27090e+03 Pressure (bar) -5.09363e+03 Step Time 954 954.00000 Step Time 955 955.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.60197e+01 8.75326e+01 5.97715e+01 4.44433e+01 -6.91890e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66029e+03 -1.34731e+02 -2.84761e+03 1.00363e+02 -6.27142e+03 Pressure (bar) -5.06924e+03 Step Time 956 956.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.66349e+01 8.76203e+01 5.97449e+01 4.44329e+01 -6.91811e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66016e+03 -1.34409e+02 -2.84901e+03 1.00283e+02 -6.27179e+03 Pressure (bar) -5.09945e+03 Step Time 957 957.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.61557e+01 8.75939e+01 5.97488e+01 4.44198e+01 -6.91894e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66029e+03 -1.34206e+02 -2.84926e+03 1.00327e+02 -6.27242e+03 Pressure (bar) -5.06414e+03 Step Time 958 958.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.71557e+01 8.77369e+01 5.97184e+01 4.44120e+01 -6.91783e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66012e+03 -1.33900e+02 -2.85075e+03 1.00226e+02 -6.27244e+03 Pressure (bar) -5.10782e+03 Step Time 959 959.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.64090e+01 8.76830e+01 5.97281e+01 4.43966e+01 -6.91905e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66030e+03 -1.33684e+02 -2.85085e+03 1.00295e+02 -6.27324e+03 Pressure (bar) -5.05676e+03 Step Time 960 960.00000 Step Time 961 961.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.63336e+01 8.76207e+01 5.97086e+01 4.43937e+01 -6.91826e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66018e+03 -1.33544e+02 -2.85167e+03 1.00227e+02 -6.27402e+03 Pressure (bar) -5.08564e+03 Step Time 962 962.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.66603e+01 8.77712e+01 5.97024e+01 4.43701e+01 -6.91909e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66030e+03 -1.33092e+02 -2.85269e+03 1.00252e+02 -6.27425e+03 Pressure (bar) -5.05177e+03 Step Time 963 963.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.67132e+01 8.77119e+01 5.96765e+01 4.43679e+01 -6.91796e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66013e+03 -1.32930e+02 -2.85374e+03 1.00161e+02 -6.27509e+03 Pressure (bar) -5.09383e+03 Step Time 964 964.00000 Step Time 965 965.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.62694e+01 8.76758e+01 5.96785e+01 4.43571e+01 -6.91858e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66022e+03 -1.32758e+02 -2.85398e+03 1.00190e+02 -6.27571e+03 Pressure (bar) -5.06709e+03 Step Time 966 966.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.71108e+01 8.78100e+01 5.96462e+01 4.43427e+01 -6.91771e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66008e+03 -1.32339e+02 -2.85571e+03 1.00100e+02 -6.27604e+03 Pressure (bar) -5.09990e+03 Step Time 967 967.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.64046e+01 8.77407e+01 5.96523e+01 4.43301e+01 -6.91862e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66022e+03 -1.32153e+02 -2.85586e+03 1.00147e+02 -6.27687e+03 Pressure (bar) -5.06140e+03 Step Time 968 968.00000 Step Time 969 969.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.65684e+01 8.77421e+01 5.96341e+01 4.43246e+01 -6.91801e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66013e+03 -1.31972e+02 -2.85671e+03 1.00092e+02 -6.27737e+03 Pressure (bar) -5.08353e+03 Step Time 970 970.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.65328e+01 8.77959e+01 5.96309e+01 4.43084e+01 -6.91863e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66022e+03 -1.31666e+02 -2.85737e+03 1.00112e+02 -6.27779e+03 Pressure (bar) -5.05737e+03 Step Time 971 971.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.68588e+01 8.78138e+01 5.96076e+01 4.43032e+01 -6.91778e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66009e+03 -1.31462e+02 -2.85841e+03 1.00038e+02 -6.27826e+03 Pressure (bar) -5.08945e+03 Step Time 972 972.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.67432e+01 8.78709e+01 5.96113e+01 4.42871e+01 -6.91870e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66022e+03 -1.31187e+02 -2.85882e+03 1.00082e+02 -6.27856e+03 Pressure (bar) -5.05155e+03 Step Time 973 973.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.73538e+01 8.79218e+01 5.95818e+01 4.42833e+01 -6.91748e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66004e+03 -1.30973e+02 -2.86007e+03 9.99834e+01 -6.27887e+03 Pressure (bar) -5.09838e+03 Step Time 974 974.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.71369e+01 8.79873e+01 5.95936e+01 4.42659e+01 -6.91885e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66024e+03 -1.30705e+02 -2.86025e+03 1.00057e+02 -6.27907e+03 Pressure (bar) -5.04322e+03 Step Time 975 975.00000 Step Time 976 976.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.66134e+01 8.78263e+01 5.95730e+01 4.42644e+01 -6.91798e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66011e+03 -1.30600e+02 -2.86099e+03 9.99873e+01 -6.28036e+03 Pressure (bar) -5.07403e+03 Step Time 977 977.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.75033e+01 8.81275e+01 5.95363e+01 4.42103e+01 -6.91876e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66022e+03 -1.29443e+02 -2.86419e+03 9.99601e+01 -6.28143e+03 Pressure (bar) -5.03829e+03 Step Time 978 978.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.70766e+01 8.79595e+01 5.95084e+01 4.42095e+01 -6.91750e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66003e+03 -1.29312e+02 -2.86519e+03 9.98629e+01 -6.28283e+03 Pressure (bar) -5.08356e+03 Step Time 979 979.00000 Step Time 980 980.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.68207e+01 8.79698e+01 5.95098e+01 4.41963e+01 -6.91820e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66013e+03 -1.29083e+02 -2.86556e+03 9.98919e+01 -6.28330e+03 Pressure (bar) -5.05373e+03 Step Time 981 981.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.74304e+01 8.80430e+01 5.94830e+01 4.41891e+01 -6.91726e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65999e+03 -1.28820e+02 -2.86681e+03 9.98117e+01 -6.28358e+03 Pressure (bar) -5.08941e+03 Step Time 982 982.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.70135e+01 8.80434e+01 5.94899e+01 4.41744e+01 -6.91828e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66014e+03 -1.28589e+02 -2.86703e+03 9.98621e+01 -6.28409e+03 Pressure (bar) -5.04693e+03 Step Time 983 983.00000 Step Time 984 984.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.69298e+01 8.79868e+01 5.94725e+01 4.41713e+01 -6.91762e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66004e+03 -1.28461e+02 -2.86774e+03 9.98079e+01 -6.28479e+03 Pressure (bar) -5.07114e+03 Step Time 985 985.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.72111e+01 8.81240e+01 5.94582e+01 4.41428e+01 -6.91828e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66013e+03 -1.27876e+02 -2.86922e+03 9.98103e+01 -6.28540e+03 Pressure (bar) -5.04257e+03 Step Time 986 986.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.72299e+01 8.80690e+01 5.94349e+01 4.41400e+01 -6.91731e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65998e+03 -1.27722e+02 -2.87014e+03 9.97356e+01 -6.28616e+03 Pressure (bar) -5.07786e+03 Step Time 987 987.00000 Step Time 988 988.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.69563e+01 8.80612e+01 5.94352e+01 4.41293e+01 -6.91784e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66006e+03 -1.27534e+02 -2.87047e+03 9.97555e+01 -6.28664e+03 Pressure (bar) -5.05547e+03 Step Time 989 989.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.75120e+01 8.81426e+01 5.94075e+01 4.41170e+01 -6.91709e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65995e+03 -1.27181e+02 -2.87189e+03 9.96839e+01 -6.28707e+03 Pressure (bar) -5.08219e+03 Step Time 990 990.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.70648e+01 8.81168e+01 5.94114e+01 4.41049e+01 -6.91786e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66006e+03 -1.26985e+02 -2.87213e+03 9.97183e+01 -6.28767e+03 Pressure (bar) -5.04984e+03 Step Time 991 991.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.79502e+01 8.82437e+01 5.93802e+01 4.40951e+01 -6.91683e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65990e+03 -1.26655e+02 -2.87362e+03 9.96306e+01 -6.28779e+03 Pressure (bar) -5.08925e+03 Step Time 992 992.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.72528e+01 8.81911e+01 5.93898e+01 4.40810e+01 -6.91795e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66007e+03 -1.26445e+02 -2.87373e+03 9.96860e+01 -6.28855e+03 Pressure (bar) -5.04242e+03 Step Time 993 993.00000 Step Time 994 994.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.72868e+01 8.81560e+01 5.93704e+01 4.40772e+01 -6.91722e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65996e+03 -1.26296e+02 -2.87452e+03 9.96280e+01 -6.28917e+03 Pressure (bar) -5.06882e+03 Step Time 995 995.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.74427e+01 8.82635e+01 5.93659e+01 4.40562e+01 -6.91798e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66006e+03 -1.25889e+02 -2.87539e+03 9.96492e+01 -6.28949e+03 Pressure (bar) -5.03722e+03 Step Time 996 996.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.76123e+01 8.82356e+01 5.93404e+01 4.40528e+01 -6.91694e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65991e+03 -1.25719e+02 -2.87640e+03 9.95702e+01 -6.29013e+03 Pressure (bar) -5.07573e+03 Step Time 997 997.00000 Step Time 998 998.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.72070e+01 8.82024e+01 5.93426e+01 4.40429e+01 -6.91751e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65999e+03 -1.25555e+02 -2.87662e+03 9.95941e+01 -6.29070e+03 Pressure (bar) -5.05126e+03 Step Time 999 999.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.79689e+01 8.83283e+01 5.93073e+01 4.40248e+01 -6.91669e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65987e+03 -1.25064e+02 -2.87849e+03 9.95094e+01 -6.29120e+03 Pressure (bar) -5.08046e+03 Step Time 1000 1000.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.73192e+01 8.82639e+01 5.93133e+01 4.40132e+01 -6.91752e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65999e+03 -1.24886e+02 -2.87863e+03 9.95484e+01 -6.29196e+03 Pressure (bar) -5.04503e+03 Step Time 1001 1001.00000 Step Time 1002 1002.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.75273e+01 8.82790e+01 5.92943e+01 4.40062e+01 -6.91696e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65990e+03 -1.24681e+02 -2.87951e+03 9.94986e+01 -6.29241e+03 Pressure (bar) -5.06528e+03 Step Time 1003 1003.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.74174e+01 8.83119e+01 5.92924e+01 4.39918e+01 -6.91753e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65998e+03 -1.24410e+02 -2.88005e+03 9.95159e+01 -6.29284e+03 Pressure (bar) -5.04082e+03 Step Time 1004 1004.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.77836e+01 8.83439e+01 5.92686e+01 4.39851e+01 -6.91673e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65986e+03 -1.24185e+02 -2.88110e+03 9.94505e+01 -6.29324e+03 Pressure (bar) -5.07014e+03 Step Time 1005 1005.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.75716e+01 8.83740e+01 5.92724e+01 4.39703e+01 -6.91758e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65999e+03 -1.23931e+02 -2.88146e+03 9.94865e+01 -6.29362e+03 Pressure (bar) -5.03484e+03 Step Time 1006 1006.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.82067e+01 8.84384e+01 5.92428e+01 4.39648e+01 -6.91646e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65982e+03 -1.23698e+02 -2.88269e+03 9.94004e+01 -6.29387e+03 Pressure (bar) -5.07805e+03 Step Time 1007 1007.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.78545e+01 8.84670e+01 5.92540e+01 4.39487e+01 -6.91770e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.66000e+03 -1.23444e+02 -2.88286e+03 9.94613e+01 -6.29423e+03 Pressure (bar) -5.02700e+03 Step Time 1008 1008.00000 Step Time 1009 1009.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.75798e+01 8.83621e+01 5.92339e+01 4.39464e+01 -6.91690e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65988e+03 -1.23330e+02 -2.88358e+03 9.94014e+01 -6.29518e+03 Pressure (bar) -5.05565e+03 Step Time 1010 1010.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.81361e+01 8.85759e+01 5.92118e+01 4.39067e+01 -6.91767e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65999e+03 -1.22503e+02 -2.88567e+03 9.93958e+01 -6.29585e+03 Pressure (bar) -5.02137e+03 Step Time 1011 1011.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.79458e+01 8.84643e+01 5.91845e+01 4.39048e+01 -6.91652e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65982e+03 -1.22366e+02 -2.88663e+03 9.93132e+01 -6.29691e+03 Pressure (bar) -5.06315e+03 Step Time 1012 1012.00000 Step Time 1013 1013.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.76810e+01 8.84671e+01 5.91860e+01 4.38926e+01 -6.91715e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65991e+03 -1.22151e+02 -2.88696e+03 9.93367e+01 -6.29738e+03 Pressure (bar) -5.03597e+03 Step Time 1014 1014.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.82551e+01 8.85393e+01 5.91584e+01 4.38835e+01 -6.91628e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65978e+03 -1.21864e+02 -2.88822e+03 9.92649e+01 -6.29768e+03 Pressure (bar) -5.06853e+03 Step Time 1015 1015.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.78275e+01 8.85301e+01 5.91650e+01 4.38699e+01 -6.91722e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65991e+03 -1.21643e+02 -2.88844e+03 9.93062e+01 -6.29821e+03 Pressure (bar) -5.02961e+03 Step Time 1016 1016.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.87653e+01 8.86513e+01 5.91320e+01 4.38630e+01 -6.91599e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65973e+03 -1.21367e+02 -2.88983e+03 9.92154e+01 -6.29821e+03 Pressure (bar) -5.07701e+03 Step Time 1017 1017.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.81074e+01 8.86246e+01 5.91459e+01 4.38473e+01 -6.91735e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65993e+03 -1.21133e+02 -2.88987e+03 9.92808e+01 -6.29884e+03 Pressure (bar) -5.02079e+03 Step Time 1018 1018.00000 Step Time 1019 1019.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.79455e+01 8.85386e+01 5.91240e+01 4.38447e+01 -6.91648e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65980e+03 -1.21006e+02 -2.89066e+03 9.92180e+01 -6.29971e+03 Pressure (bar) -5.05233e+03 Step Time 1020 1020.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.83866e+01 8.87224e+01 5.91171e+01 4.38174e+01 -6.91739e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65992e+03 -1.20462e+02 -2.89183e+03 9.92382e+01 -6.29985e+03 Pressure (bar) -5.01406e+03 Step Time 1021 1021.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.83222e+01 8.86308e+01 5.90877e+01 4.38153e+01 -6.91614e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65974e+03 -1.20314e+02 -2.89286e+03 9.91519e+01 -6.30082e+03 Pressure (bar) -5.06031e+03 Step Time 1022 1022.00000 Step Time 1023 1023.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.79276e+01 8.86102e+01 5.90913e+01 4.38039e+01 -6.91683e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65984e+03 -1.20123e+02 -2.89309e+03 9.91793e+01 -6.30136e+03 Pressure (bar) -5.03065e+03 Step Time 1024 1024.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.86913e+01 8.87189e+01 5.90596e+01 4.37924e+01 -6.91588e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65970e+03 -1.19777e+02 -2.89455e+03 9.91012e+01 -6.30158e+03 Pressure (bar) -5.06651e+03 Step Time 1025 1025.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.80737e+01 8.86756e+01 5.90685e+01 4.37792e+01 -6.91690e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65985e+03 -1.19572e+02 -2.89467e+03 9.91466e+01 -6.30226e+03 Pressure (bar) -5.02383e+03 Step Time 1026 1026.00000 Step Time 1027 1027.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.81616e+01 8.86558e+01 5.90494e+01 4.37747e+01 -6.91624e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65974e+03 -1.19416e+02 -2.89544e+03 9.90963e+01 -6.30278e+03 Pressure (bar) -5.04805e+03 Step Time 1028 1028.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.82215e+01 8.87377e+01 5.90451e+01 4.37551e+01 -6.91692e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65984e+03 -1.19035e+02 -2.89623e+03 9.91122e+01 -6.30315e+03 Pressure (bar) -5.01842e+03 Step Time 1029 1029.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.84416e+01 8.87261e+01 5.90201e+01 4.37508e+01 -6.91597e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65970e+03 -1.18858e+02 -2.89719e+03 9.90442e+01 -6.30369e+03 Pressure (bar) -5.05375e+03 Step Time 1030 1030.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.84608e+01 8.88201e+01 5.90254e+01 4.37330e+01 -6.91701e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65985e+03 -1.18542e+02 -2.89763e+03 9.90849e+01 -6.30381e+03 Pressure (bar) -5.01110e+03 Step Time 1031 1031.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.89192e+01 8.88294e+01 5.89929e+01 4.37300e+01 -6.91565e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65965e+03 -1.18352e+02 -2.89881e+03 9.89929e+01 -6.30427e+03 Pressure (bar) -5.06293e+03 Step Time 1032 1032.00000 Step Time 1033 1033.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.81498e+01 8.87342e+01 5.89993e+01 4.37200e+01 -6.91641e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65976e+03 -1.18205e+02 -2.89888e+03 9.90256e+01 -6.30514e+03 Pressure (bar) -5.02969e+03 Step Time 1034 1034.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.95166e+01 8.89823e+01 5.89433e+01 4.36875e+01 -6.91529e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65959e+03 -1.17370e+02 -2.90183e+03 9.89096e+01 -6.30566e+03 Pressure (bar) -5.06931e+03 Step Time 1035 1035.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.82972e+01 8.88198e+01 5.89550e+01 4.36753e+01 -6.91640e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65975e+03 -1.17204e+02 -2.90179e+03 9.89599e+01 -6.30695e+03 Pressure (bar) -5.02118e+03 Step Time 1036 1036.00000 Step Time 1037 1037.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.87205e+01 8.88706e+01 5.89292e+01 4.36656e+01 -6.91566e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65964e+03 -1.16928e+02 -2.90293e+03 9.88986e+01 -6.30733e+03 Pressure (bar) -5.04801e+03 Step Time 1038 1038.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.84065e+01 8.88734e+01 5.89336e+01 4.36527e+01 -6.91644e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65975e+03 -1.16705e+02 -2.90321e+03 9.89292e+01 -6.30778e+03 Pressure (bar) -5.01531e+03 Step Time 1039 1039.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.90974e+01 8.89574e+01 5.89027e+01 4.36445e+01 -6.91540e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65959e+03 -1.16433e+02 -2.90448e+03 9.88522e+01 -6.30797e+03 Pressure (bar) -5.05437e+03 Step Time 1040 1040.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.86025e+01 8.89484e+01 5.89135e+01 4.36299e+01 -6.91654e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65976e+03 -1.16201e+02 -2.90461e+03 9.89024e+01 -6.30849e+03 Pressure (bar) -5.00732e+03 Step Time 1041 1041.00000 Step Time 1042 1042.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.85391e+01 8.88922e+01 5.88936e+01 4.36264e+01 -6.91580e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65965e+03 -1.16072e+02 -2.90533e+03 9.88502e+01 -6.30916e+03 Pressure (bar) -5.03381e+03 Step Time 1043 1043.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.88060e+01 8.90291e+01 5.88835e+01 4.35993e+01 -6.91654e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65975e+03 -1.15523e+02 -2.90656e+03 9.88588e+01 -6.30957e+03 Pressure (bar) -5.00111e+03 Step Time 1044 1044.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.88404e+01 8.89714e+01 5.88567e+01 4.35960e+01 -6.91548e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65960e+03 -1.15371e+02 -2.90748e+03 9.87868e+01 -6.31032e+03 Pressure (bar) -5.03990e+03 Step Time 1045 1045.00000 Step Time 1046 1046.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.85388e+01 8.89611e+01 5.88588e+01 4.35853e+01 -6.91606e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65968e+03 -1.15182e+02 -2.90775e+03 9.88069e+01 -6.31078e+03 Pressure (bar) -5.01501e+03 Step Time 1047 1047.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.91285e+01 8.90448e+01 5.88283e+01 4.35723e+01 -6.91525e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65955e+03 -1.14828e+02 -2.90914e+03 9.87392e+01 -6.31113e+03 Pressure (bar) -5.04462e+03 Step Time 1048 1048.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.86485e+01 8.90176e+01 5.88349e+01 4.35601e+01 -6.91610e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65968e+03 -1.14629e+02 -2.90932e+03 9.87734e+01 -6.31171e+03 Pressure (bar) -5.00876e+03 Step Time 1049 1049.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.95783e+01 8.91465e+01 5.88002e+01 4.35500e+01 -6.91497e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65951e+03 -1.14305e+02 -2.91077e+03 9.86902e+01 -6.31173e+03 Pressure (bar) -5.05196e+03 Step Time 1050 1050.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.88457e+01 8.90952e+01 5.88134e+01 4.35356e+01 -6.91620e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65969e+03 -1.14089e+02 -2.91081e+03 9.87451e+01 -6.31247e+03 Pressure (bar) -5.00031e+03 Step Time 1051 1051.00000 Step Time 1052 1052.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.88696e+01 8.90529e+01 5.87915e+01 4.35316e+01 -6.91541e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65957e+03 -1.13945e+02 -2.91159e+03 9.86900e+01 -6.31308e+03 Pressure (bar) -5.02932e+03 Step Time 1053 1053.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.90470e+01 8.91716e+01 5.87888e+01 4.35097e+01 -6.91624e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65969e+03 -1.13522e+02 -2.91240e+03 9.87107e+01 -6.31330e+03 Pressure (bar) -4.99371e+03 Step Time 1054 1054.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.91993e+01 8.91324e+01 5.87599e+01 4.35061e+01 -6.91510e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65952e+03 -1.13359e+02 -2.91339e+03 9.86356e+01 -6.31395e+03 Pressure (bar) -5.03606e+03 Step Time 1055 1055.00000 Step Time 1056 1056.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.87840e+01 8.91017e+01 5.87637e+01 4.34959e+01 -6.91573e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65961e+03 -1.13189e+02 -2.91358e+03 9.86587e+01 -6.31450e+03 Pressure (bar) -5.00896e+03 Step Time 1057 1057.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.95468e+01 8.92205e+01 5.87273e+01 4.34788e+01 -6.91484e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65948e+03 -1.12740e+02 -2.91527e+03 9.85821e+01 -6.31484e+03 Pressure (bar) -5.04107e+03 Step Time 1058 1058.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.88957e+01 8.91629e+01 5.87359e+01 4.34668e+01 -6.91576e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65961e+03 -1.12554e+02 -2.91536e+03 9.86197e+01 -6.31556e+03 Pressure (bar) -5.00182e+03 Step Time 1059 1059.00000 Step Time 1060 1060.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.90830e+01 8.91688e+01 5.87158e+01 4.34604e+01 -6.91514e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65952e+03 -1.12366e+02 -2.91618e+03 9.85735e+01 -6.31597e+03 Pressure (bar) -5.02410e+03 Step Time 1061 1061.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.90024e+01 8.92135e+01 5.87145e+01 4.34447e+01 -6.91578e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65961e+03 -1.12070e+02 -2.91672e+03 9.85902e+01 -6.31635e+03 Pressure (bar) -4.99695e+03 Step Time 1062 1062.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.93368e+01 8.92325e+01 5.86888e+01 4.34382e+01 -6.91490e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65948e+03 -1.11864e+02 -2.91770e+03 9.85287e+01 -6.31673e+03 Pressure (bar) -5.02919e+03 Step Time 1063 1063.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.91705e+01 8.92800e+01 5.86945e+01 4.34226e+01 -6.91585e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65961e+03 -1.11591e+02 -2.91804e+03 9.85633e+01 -6.31702e+03 Pressure (bar) -4.98982e+03 Step Time 1064 1064.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.97581e+01 8.93252e+01 5.86618e+01 4.34173e+01 -6.91460e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65943e+03 -1.11377e+02 -2.91921e+03 9.84822e+01 -6.31728e+03 Pressure (bar) -5.03686e+03 Step Time 1065 1065.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.94835e+01 8.93805e+01 5.86764e+01 4.34005e+01 -6.91599e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65963e+03 -1.11107e+02 -2.91932e+03 9.85409e+01 -6.31749e+03 Pressure (bar) -4.98046e+03 Step Time 1066 1066.00000 Step Time 1067 1067.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.91258e+01 8.92522e+01 5.86540e+01 4.33982e+01 -6.91510e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65950e+03 -1.11003e+02 -2.92003e+03 9.84837e+01 -6.31853e+03 Pressure (bar) -5.01213e+03 Step Time 1068 1068.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.98025e+01 8.95099e+01 5.86206e+01 4.33453e+01 -6.91592e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65961e+03 -1.09901e+02 -2.92273e+03 9.84606e+01 -6.31942e+03 Pressure (bar) -4.97296e+03 Step Time 1069 1069.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.95229e+01 8.93697e+01 5.85901e+01 4.33433e+01 -6.91463e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65942e+03 -1.09774e+02 -2.92368e+03 9.83815e+01 -6.32057e+03 Pressure (bar) -5.01916e+03 Step Time 1070 1070.00000 Step Time 1071 1071.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.92861e+01 8.93849e+01 5.85925e+01 4.33300e+01 -6.91534e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65952e+03 -1.09542e+02 -2.92399e+03 9.84039e+01 -6.32097e+03 Pressure (bar) -4.98872e+03 Step Time 1072 1072.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.98225e+01 8.94412e+01 5.85635e+01 4.33217e+01 -6.91438e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65937e+03 -1.09286e+02 -2.92515e+03 9.83374e+01 -6.32123e+03 Pressure (bar) -5.02429e+03 Step Time 1073 1073.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.94460e+01 8.94518e+01 5.85721e+01 4.33071e+01 -6.91543e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65953e+03 -1.09050e+02 -2.92532e+03 9.83772e+01 -6.32166e+03 Pressure (bar) -4.98080e+03 Step Time 1074 1074.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.03265e+01 8.95496e+01 5.85364e+01 4.33008e+01 -6.91406e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65932e+03 -1.08801e+02 -2.92664e+03 9.82915e+01 -6.32167e+03 Pressure (bar) -5.03300e+03 Step Time 1075 1075.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.97593e+01 8.95548e+01 5.85536e+01 4.32842e+01 -6.91559e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65955e+03 -1.08554e+02 -2.92662e+03 9.83551e+01 -6.32213e+03 Pressure (bar) -4.97070e+03 Step Time 1076 1076.00000 Step Time 1077 1077.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.95017e+01 8.94411e+01 5.85296e+01 4.32817e+01 -6.91462e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65940e+03 -1.08439e+02 -2.92739e+03 9.82948e+01 -6.32310e+03 Pressure (bar) -5.00575e+03 Step Time 1078 1078.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.00728e+01 8.96664e+01 5.85187e+01 4.32479e+01 -6.91562e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65954e+03 -1.07775e+02 -2.92877e+03 9.83079e+01 -6.32319e+03 Pressure (bar) -4.96280e+03 Step Time 1079 1079.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.98808e+01 8.95361e+01 5.84862e+01 4.32460e+01 -6.91422e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65933e+03 -1.07640e+02 -2.92978e+03 9.82247e+01 -6.32429e+03 Pressure (bar) -5.01396e+03 Step Time 1080 1080.00000 Step Time 1081 1081.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.95356e+01 8.95337e+01 5.84906e+01 4.32334e+01 -6.91500e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65945e+03 -1.07430e+02 -2.93000e+03 9.82507e+01 -6.32475e+03 Pressure (bar) -4.98086e+03 Step Time 1082 1082.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.02319e+01 8.96180e+01 5.84586e+01 4.32236e+01 -6.91395e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65929e+03 -1.07139e+02 -2.93128e+03 9.81800e+01 -6.32491e+03 Pressure (bar) -5.02007e+03 Step Time 1083 1083.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.96985e+01 8.96032e+01 5.84692e+01 4.32093e+01 -6.91510e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65946e+03 -1.06918e+02 -2.93137e+03 9.82229e+01 -6.32545e+03 Pressure (bar) -4.97243e+03 Step Time 1084 1084.00000 Step Time 1085 1085.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.97105e+01 8.95610e+01 5.84490e+01 4.32053e+01 -6.91436e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65935e+03 -1.06783e+02 -2.93208e+03 9.81764e+01 -6.32602e+03 Pressure (bar) -4.99939e+03 Step Time 1086 1086.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.98712e+01 8.96757e+01 5.84412e+01 4.31804e+01 -6.91511e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65945e+03 -1.06303e+02 -2.93305e+03 9.81852e+01 -6.32637e+03 Pressure (bar) -4.96633e+03 Step Time 1087 1087.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.99869e+01 8.96327e+01 5.84143e+01 4.31765e+01 -6.91405e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65929e+03 -1.06146e+02 -2.93397e+03 9.81209e+01 -6.32699e+03 Pressure (bar) -5.00552e+03 Step Time 1088 1088.00000 Step Time 1089 1089.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.96783e+01 8.96217e+01 5.84164e+01 4.31660e+01 -6.91463e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65938e+03 -1.05969e+02 -2.93419e+03 9.81380e+01 -6.32743e+03 Pressure (bar) -4.98052e+03 Step Time 1090 1090.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.02595e+01 8.97040e+01 5.83840e+01 4.31508e+01 -6.91380e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65925e+03 -1.05582e+02 -2.93562e+03 9.80734e+01 -6.32780e+03 Pressure (bar) -5.00961e+03 Step Time 1091 1091.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.97746e+01 8.96771e+01 5.83904e+01 4.31387e+01 -6.91466e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65938e+03 -1.05392e+02 -2.93576e+03 9.81032e+01 -6.32835e+03 Pressure (bar) -4.97360e+03 Step Time 1092 1092.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.06743e+01 8.97988e+01 5.83546e+01 4.31269e+01 -6.91351e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65921e+03 -1.05050e+02 -2.93721e+03 9.80264e+01 -6.32840e+03 Pressure (bar) -5.01646e+03 Step Time 1093 1093.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.99401e+01 8.97497e+01 5.83675e+01 4.31127e+01 -6.91476e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65939e+03 -1.04842e+02 -2.93721e+03 9.80736e+01 -6.32911e+03 Pressure (bar) -4.96458e+03 Step Time 1094 1094.00000 Step Time 1095 1095.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.00230e+01 8.97179e+01 5.83456e+01 4.31082e+01 -6.91396e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65927e+03 -1.04693e+02 -2.93798e+03 9.80237e+01 -6.32964e+03 Pressure (bar) -4.99368e+03 Step Time 1096 1096.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.01133e+01 8.98194e+01 5.83435e+01 4.30872e+01 -6.91480e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65939e+03 -1.04304e+02 -2.93866e+03 9.80419e+01 -6.32986e+03 Pressure (bar) -4.95766e+03 Step Time 1097 1097.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.03279e+01 8.97909e+01 5.83146e+01 4.30831e+01 -6.91365e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65922e+03 -1.04137e+02 -2.93963e+03 9.79743e+01 -6.33041e+03 Pressure (bar) -4.99981e+03 Step Time 1098 1098.00000 Step Time 1099 1099.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.99208e+01 8.97629e+01 5.83184e+01 4.30731e+01 -6.91429e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65931e+03 -1.03975e+02 -2.93979e+03 9.79942e+01 -6.33091e+03 Pressure (bar) -4.97260e+03 Step Time 1100 1100.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.06543e+01 8.98758e+01 5.82797e+01 4.30532e+01 -6.91338e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65917e+03 -1.03486e+02 -2.94152e+03 9.79207e+01 -6.33130e+03 Pressure (bar) -5.00448e+03 Step Time 1101 1101.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.00216e+01 8.98234e+01 5.82879e+01 4.30414e+01 -6.91431e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65930e+03 -1.03308e+02 -2.94159e+03 9.79537e+01 -6.33198e+03 Pressure (bar) -4.96508e+03 Step Time 1102 1102.00000 Step Time 1103 1103.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.02306e+01 8.98332e+01 5.82673e+01 4.30340e+01 -6.91369e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65921e+03 -1.03111e+02 -2.94240e+03 9.79107e+01 -6.33236e+03 Pressure (bar) -4.98717e+03 Step Time 1104 1104.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.01133e+01 8.98710e+01 5.82663e+01 4.30188e+01 -6.91432e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65930e+03 -1.02836e+02 -2.94286e+03 9.79245e+01 -6.33272e+03 Pressure (bar) -4.95985e+03 Step Time 1105 1105.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.04650e+01 8.98921e+01 5.82402e+01 4.30115e+01 -6.91344e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65917e+03 -1.02623e+02 -2.94383e+03 9.78683e+01 -6.33306e+03 Pressure (bar) -4.99214e+03 Step Time 1106 1106.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.02579e+01 8.99328e+01 5.82457e+01 4.29961e+01 -6.91439e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65931e+03 -1.02364e+02 -2.94410e+03 9.78981e+01 -6.33336e+03 Pressure (bar) -4.95278e+03 Step Time 1107 1107.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.08508e+01 8.99771e+01 5.82130e+01 4.29900e+01 -6.91314e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65912e+03 -1.02145e+02 -2.94526e+03 9.78247e+01 -6.33358e+03 Pressure (bar) -4.99983e+03 Step Time 1108 1108.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.05247e+01 9.00244e+01 5.82268e+01 4.29732e+01 -6.91453e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65932e+03 -1.01886e+02 -2.94533e+03 9.78760e+01 -6.33383e+03 Pressure (bar) -4.94325e+03 Step Time 1109 1109.00000 Step Time 1110 1110.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.02683e+01 8.99153e+01 5.82048e+01 4.29706e+01 -6.91364e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65919e+03 -1.01780e+02 -2.94602e+03 9.78239e+01 -6.33472e+03 Pressure (bar) -4.97485e+03 Step Time 1111 1111.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.08060e+01 9.01403e+01 5.81759e+01 4.29223e+01 -6.91448e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65930e+03 -1.00816e+02 -2.94824e+03 9.78060e+01 -6.33542e+03 Pressure (bar) -4.93471e+03 Step Time 1112 1112.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.06195e+01 9.00177e+01 5.81459e+01 4.29200e+01 -6.91320e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65911e+03 -1.00688e+02 -2.94915e+03 9.77347e+01 -6.33643e+03 Pressure (bar) -4.98112e+03 Step Time 1113 1113.00000 Step Time 1114 1114.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.03842e+01 9.00344e+01 5.81480e+01 4.29067e+01 -6.91391e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65922e+03 -1.00463e+02 -2.94944e+03 9.77535e+01 -6.33680e+03 Pressure (bar) -4.95067e+03 Step Time 1115 1115.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.08937e+01 9.00838e+01 5.81189e+01 4.28978e+01 -6.91295e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65907e+03 -1.00208e+02 -2.95055e+03 9.76930e+01 -6.33706e+03 Pressure (bar) -4.98593e+03 Step Time 1116 1116.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.05249e+01 9.00972e+01 5.81269e+01 4.28833e+01 -6.91399e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65922e+03 -9.99777e+01 -2.95070e+03 9.77266e+01 -6.33746e+03 Pressure (bar) -4.94252e+03 Step Time 1117 1117.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.13472e+01 9.01812e+01 5.80914e+01 4.28762e+01 -6.91262e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65902e+03 -9.97307e+01 -2.95197e+03 9.76487e+01 -6.33749e+03 Pressure (bar) -4.99403e+03 Step Time 1118 1118.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.07960e+01 9.01920e+01 5.81077e+01 4.28597e+01 -6.91415e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65924e+03 -9.94899e+01 -2.95193e+03 9.77042e+01 -6.33792e+03 Pressure (bar) -4.93204e+03 Step Time 1119 1119.00000 Step Time 1120 1120.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.06062e+01 9.00906e+01 5.80840e+01 4.28569e+01 -6.91318e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65910e+03 -9.93754e+01 -2.95267e+03 9.76497e+01 -6.33877e+03 Pressure (bar) -4.96681e+03 Step Time 1121 1121.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.10775e+01 9.02970e+01 5.80722e+01 4.28227e+01 -6.91418e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65924e+03 -9.87289e+01 -2.95396e+03 9.76573e+01 -6.33891e+03 Pressure (bar) -4.92347e+03 Step Time 1122 1122.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.09535e+01 9.01790e+01 5.80401e+01 4.28205e+01 -6.91278e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65903e+03 -9.85962e+01 -2.95493e+03 9.75828e+01 -6.33990e+03 Pressure (bar) -4.97428e+03 Step Time 1123 1123.00000 Step Time 1124 1124.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.06284e+01 9.01813e+01 5.80441e+01 4.28078e+01 -6.91356e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65914e+03 -9.83908e+01 -2.95513e+03 9.76048e+01 -6.34031e+03 Pressure (bar) -4.94154e+03 Step Time 1125 1125.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.12701e+01 9.02529e+01 5.80121e+01 4.27975e+01 -6.91251e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65899e+03 -9.81057e+01 -2.95636e+03 9.75399e+01 -6.34049e+03 Pressure (bar) -4.98002e+03 Step Time 1126 1126.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.07734e+01 9.02472e+01 5.80220e+01 4.27831e+01 -6.91365e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65915e+03 -9.78894e+01 -2.95642e+03 9.75776e+01 -6.34098e+03 Pressure (bar) -4.93291e+03 Step Time 1127 1127.00000 Step Time 1128 1128.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.08034e+01 9.02076e+01 5.80021e+01 4.27788e+01 -6.91291e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65904e+03 -9.77576e+01 -2.95710e+03 9.75347e+01 -6.34149e+03 Pressure (bar) -4.95942e+03 Step Time 1129 1129.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.09302e+01 9.03166e+01 5.79930e+01 4.27531e+01 -6.91366e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65915e+03 -9.72802e+01 -2.95804e+03 9.75391e+01 -6.34185e+03 Pressure (bar) -4.92648e+03 Step Time 1130 1130.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.10574e+01 9.02747e+01 5.79664e+01 4.27489e+01 -6.91261e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65899e+03 -9.71280e+01 -2.95891e+03 9.74815e+01 -6.34242e+03 Pressure (bar) -4.96516e+03 Step Time 1131 1131.00000 Step Time 1132 1132.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.07746e+01 9.02697e+01 5.79681e+01 4.27383e+01 -6.91318e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65907e+03 -9.69527e+01 -2.95912e+03 9.74954e+01 -6.34281e+03 Pressure (bar) -4.94014e+03 Step Time 1133 1133.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.13019e+01 9.03396e+01 5.79360e+01 4.27230e+01 -6.91236e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65895e+03 -9.65842e+01 -2.96046e+03 9.74362e+01 -6.34317e+03 Pressure (bar) -4.96870e+03 Step Time 1134 1134.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.08623e+01 9.03229e+01 5.79418e+01 4.27108e+01 -6.91321e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65907e+03 -9.63966e+01 -2.96058e+03 9.74612e+01 -6.34366e+03 Pressure (bar) -4.93306e+03 Step Time 1135 1135.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.16714e+01 9.04249e+01 5.79064e+01 4.26988e+01 -6.91208e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65890e+03 -9.60697e+01 -2.96195e+03 9.73910e+01 -6.34374e+03 Pressure (bar) -4.97499e+03 Step Time 1136 1136.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.10104e+01 9.03918e+01 5.79184e+01 4.26846e+01 -6.91331e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65908e+03 -9.58658e+01 -2.96194e+03 9.74318e+01 -6.34436e+03 Pressure (bar) -4.92374e+03 Step Time 1137 1137.00000 Step Time 1138 1138.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.10960e+01 9.03598e+01 5.78969e+01 4.26799e+01 -6.91251e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65896e+03 -9.57226e+01 -2.96267e+03 9.73867e+01 -6.34485e+03 Pressure (bar) -4.95259e+03 Step Time 1139 1139.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.11671e+01 9.04589e+01 5.78932e+01 4.26580e+01 -6.91335e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65908e+03 -9.53299e+01 -2.96334e+03 9.73994e+01 -6.34509e+03 Pressure (bar) -4.91677e+03 Step Time 1140 1140.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.13710e+01 9.04267e+01 5.78648e+01 4.26535e+01 -6.91221e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65891e+03 -9.51693e+01 -2.96427e+03 9.73384e+01 -6.34560e+03 Pressure (bar) -4.95891e+03 Step Time 1141 1141.00000 Step Time 1142 1142.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.10084e+01 9.04088e+01 5.78679e+01 4.26433e+01 -6.91284e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65900e+03 -9.50085e+01 -2.96441e+03 9.73553e+01 -6.34605e+03 Pressure (bar) -4.93185e+03 Step Time 1143 1143.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.16599e+01 9.05032e+01 5.78306e+01 4.26241e+01 -6.91194e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65887e+03 -9.45619e+01 -2.96598e+03 9.72883e+01 -6.34642e+03 Pressure (bar) -4.96286e+03 Step Time 1144 1144.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.11006e+01 9.04669e+01 5.78381e+01 4.26122e+01 -6.91286e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65900e+03 -9.43854e+01 -2.96604e+03 9.73161e+01 -6.34700e+03 Pressure (bar) -4.92409e+03 Step Time 1145 1145.00000 Step Time 1146 1146.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.12867e+01 9.04711e+01 5.78180e+01 4.26049e+01 -6.91225e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65891e+03 -9.42023e+01 -2.96680e+03 9.72774e+01 -6.34736e+03 Pressure (bar) -4.94578e+03 Step Time 1147 1147.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.11858e+01 9.05137e+01 5.78156e+01 4.25889e+01 -6.91288e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65900e+03 -9.39213e+01 -2.96726e+03 9.72871e+01 -6.34770e+03 Pressure (bar) -4.91837e+03 Step Time 1148 1148.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.14984e+01 9.05257e+01 5.77902e+01 4.25816e+01 -6.91200e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65887e+03 -9.37216e+01 -2.96817e+03 9.72365e+01 -6.34804e+03 Pressure (bar) -4.94995e+03 Step Time 1149 1149.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.13179e+01 9.05732e+01 5.77943e+01 4.25656e+01 -6.91294e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65900e+03 -9.34612e+01 -2.96843e+03 9.72606e+01 -6.34830e+03 Pressure (bar) -4.91093e+03 Step Time 1150 1150.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.18396e+01 9.06013e+01 5.77623e+01 4.25593e+01 -6.91170e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65882e+03 -9.32550e+01 -2.96952e+03 9.71938e+01 -6.34855e+03 Pressure (bar) -4.95716e+03 Step Time 1151 1151.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.15577e+01 9.06597e+01 5.77746e+01 4.25422e+01 -6.91308e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65902e+03 -9.29981e+01 -2.96959e+03 9.72373e+01 -6.34875e+03 Pressure (bar) -4.90104e+03 Step Time 1152 1152.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.24382e+01 9.07225e+01 5.77338e+01 4.25379e+01 -6.91132e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65876e+03 -9.27949e+01 -2.97090e+03 9.71491e+01 -6.34878e+03 Pressure (bar) -4.96828e+03 Step Time 1153 1153.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.20411e+01 9.08027e+01 5.77574e+01 4.25188e+01 -6.91333e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65905e+03 -9.25308e+01 -2.97070e+03 9.72197e+01 -6.34886e+03 Pressure (bar) -4.88772e+03 Step Time 1154 1154.00000 Step Time 1155 1155.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.14182e+01 9.05900e+01 5.77287e+01 4.25170e+01 -6.91207e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65886e+03 -9.24366e+01 -2.97151e+03 9.71556e+01 -6.35031e+03 Pressure (bar) -4.93242e+03 Step Time 1156 1156.00000 Step Time 1157 1157.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.15090e+01 9.06874e+01 5.77144e+01 4.24889e+01 -6.91271e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65895e+03 -9.19243e+01 -2.97257e+03 9.71504e+01 -6.35080e+03 Pressure (bar) -4.90272e+03 Step Time 1158 1158.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.16350e+01 9.06532e+01 5.76903e+01 4.24842e+01 -6.91177e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65881e+03 -9.17757e+01 -2.97337e+03 9.71003e+01 -6.35130e+03 Pressure (bar) -4.93662e+03 Step Time 1159 1159.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.16914e+01 9.07605e+01 5.76907e+01 4.24632e+01 -6.91278e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65895e+03 -9.14240e+01 -2.97384e+03 9.71210e+01 -6.35141e+03 Pressure (bar) -4.89471e+03 Step Time 1160 1160.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.19642e+01 9.07275e+01 5.76591e+01 4.24591e+01 -6.91144e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65876e+03 -9.12616e+01 -2.97485e+03 9.70539e+01 -6.35192e+03 Pressure (bar) -4.94442e+03 Step Time 1161 1161.00000 Step Time 1162 1162.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.14778e+01 9.06931e+01 5.76640e+01 4.24486e+01 -6.91219e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65886e+03 -9.11082e+01 -2.97492e+03 9.70745e+01 -6.35245e+03 Pressure (bar) -4.91258e+03 Step Time 1163 1163.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.23188e+01 9.08176e+01 5.76212e+01 4.24267e+01 -6.91114e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65871e+03 -9.06096e+01 -2.97668e+03 9.69997e+01 -6.35273e+03 Pressure (bar) -4.94934e+03 Step Time 1164 1164.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.15799e+01 9.07581e+01 5.76310e+01 4.24141e+01 -6.91223e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65886e+03 -9.04384e+01 -2.97665e+03 9.70323e+01 -6.35345e+03 Pressure (bar) -4.90359e+03 Step Time 1165 1165.00000 Step Time 1166 1166.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.18155e+01 9.07646e+01 5.76087e+01 4.24065e+01 -6.91151e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65876e+03 -9.02478e+01 -2.97746e+03 9.69899e+01 -6.35379e+03 Pressure (bar) -4.92924e+03 Step Time 1167 1167.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.16757e+01 9.08086e+01 5.76086e+01 4.23906e+01 -6.91226e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65886e+03 -8.99857e+01 -2.97782e+03 9.70042e+01 -6.35409e+03 Pressure (bar) -4.89714e+03 Step Time 1168 1168.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.20643e+01 9.08246e+01 5.75807e+01 4.23835e+01 -6.91124e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65871e+03 -8.97839e+01 -2.97879e+03 9.69492e+01 -6.35439e+03 Pressure (bar) -4.93441e+03 Step Time 1169 1169.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.18343e+01 9.08759e+01 5.75875e+01 4.23670e+01 -6.91236e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65887e+03 -8.95322e+01 -2.97895e+03 9.69788e+01 -6.35463e+03 Pressure (bar) -4.88847e+03 Step Time 1170 1170.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.24809e+01 9.09129e+01 5.75522e+01 4.23613e+01 -6.91090e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65866e+03 -8.93288e+01 -2.98011e+03 9.69066e+01 -6.35480e+03 Pressure (bar) -4.94325e+03 Step Time 1171 1171.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.21408e+01 9.09795e+01 5.75682e+01 4.23433e+01 -6.91254e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65889e+03 -8.90756e+01 -2.98006e+03 9.69576e+01 -6.35496e+03 Pressure (bar) -4.87706e+03 Step Time 1172 1172.00000 Step Time 1173 1173.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.18149e+01 9.08429e+01 5.75443e+01 4.23409e+01 -6.91150e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65874e+03 -8.89782e+01 -2.98077e+03 9.69061e+01 -6.35595e+03 Pressure (bar) -4.91398e+03 Step Time 1174 1174.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.24677e+01 9.11134e+01 5.75096e+01 4.22848e+01 -6.91249e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65887e+03 -8.79475e+01 -2.98301e+03 9.68817e+01 -6.35649e+03 Pressure (bar) -4.86748e+03 Step Time 1175 1175.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.21856e+01 9.09517e+01 5.74770e+01 4.22829e+01 -6.91099e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65865e+03 -8.78321e+01 -2.98396e+03 9.68111e+01 -6.35765e+03 Pressure (bar) -4.92113e+03 Step Time 1176 1176.00000 Step Time 1177 1177.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.19504e+01 9.09806e+01 5.74794e+01 4.22683e+01 -6.91183e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65877e+03 -8.76055e+01 -2.98418e+03 9.68289e+01 -6.35797e+03 Pressure (bar) -4.88581e+03 Step Time 1178 1178.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.24699e+01 9.10174e+01 5.74490e+01 4.22600e+01 -6.91072e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65861e+03 -8.73807e+01 -2.98525e+03 9.67711e+01 -6.35818e+03 Pressure (bar) -4.92685e+03 Step Time 1179 1179.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.21128e+01 9.10507e+01 5.74581e+01 4.22441e+01 -6.91194e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65879e+03 -8.71509e+01 -2.98532e+03 9.68040e+01 -6.35849e+03 Pressure (bar) -4.87676e+03 Step Time 1180 1180.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.29505e+01 9.11170e+01 5.74205e+01 4.22380e+01 -6.91036e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65855e+03 -8.69328e+01 -2.98656e+03 9.67282e+01 -6.35850e+03 Pressure (bar) -4.93626e+03 Step Time 1181 1181.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.24369e+01 9.11602e+01 5.74388e+01 4.22200e+01 -6.91215e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65881e+03 -8.66936e+01 -2.98641e+03 9.67822e+01 -6.35879e+03 Pressure (bar) -4.86467e+03 Step Time 1182 1182.00000 Step Time 1183 1183.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.21352e+01 9.10211e+01 5.74134e+01 4.22176e+01 -6.91102e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65864e+03 -8.65927e+01 -2.98716e+03 9.67294e+01 -6.35979e+03 Pressure (bar) -4.90473e+03 Step Time 1184 1184.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.27731e+01 9.12854e+01 5.73949e+01 4.21750e+01 -6.91218e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65880e+03 -8.58425e+01 -2.98860e+03 9.67271e+01 -6.35980e+03 Pressure (bar) -4.85455e+03 Step Time 1185 1185.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.25026e+01 9.11160e+01 5.73605e+01 4.21733e+01 -6.91056e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65857e+03 -8.57258e+01 -2.98960e+03 9.66539e+01 -6.36100e+03 Pressure (bar) -4.91315e+03 Step Time 1186 1186.00000 Step Time 1187 1187.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.22010e+01 9.11372e+01 5.73646e+01 4.21591e+01 -6.91147e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65870e+03 -8.55139e+01 -2.98975e+03 9.66741e+01 -6.36134e+03 Pressure (bar) -4.87496e+03 Step Time 1188 1188.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.28234e+01 9.11876e+01 5.73324e+01 4.21506e+01 -6.91026e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65852e+03 -8.52776e+01 -2.99088e+03 9.66129e+01 -6.36148e+03 Pressure (bar) -4.91971e+03 Step Time 1189 1189.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.23740e+01 9.12109e+01 5.73431e+01 4.21347e+01 -6.91160e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65871e+03 -8.50576e+01 -2.99088e+03 9.66490e+01 -6.36185e+03 Pressure (bar) -4.86501e+03 Step Time 1190 1190.00000 Step Time 1191 1191.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.23241e+01 9.11431e+01 5.73224e+01 4.21311e+01 -6.91074e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65859e+03 -8.49466e+01 -2.99153e+03 9.66075e+01 -6.36245e+03 Pressure (bar) -4.89589e+03 Step Time 1192 1192.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.25693e+01 9.12975e+01 5.73054e+01 4.20966e+01 -6.91161e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65870e+03 -8.43463e+01 -2.99272e+03 9.66012e+01 -6.36281e+03 Pressure (bar) -4.85700e+03 Step Time 1193 1193.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.25915e+01 9.12167e+01 5.72776e+01 4.20932e+01 -6.91037e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65852e+03 -8.42170e+01 -2.99358e+03 9.65445e+01 -6.36351e+03 Pressure (bar) -4.90193e+03 Step Time 1194 1194.00000 Step Time 1195 1195.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.23359e+01 9.12286e+01 5.72787e+01 4.20808e+01 -6.91105e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65862e+03 -8.40285e+01 -2.99378e+03 9.65570e+01 -6.36385e+03 Pressure (bar) -4.87306e+03 Step Time 1196 1196.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.28232e+01 9.12748e+01 5.72491e+01 4.20693e+01 -6.91012e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65848e+03 -8.37579e+01 -2.99487e+03 9.65046e+01 -6.36410e+03 Pressure (bar) -4.90636e+03 Step Time 1197 1197.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.24336e+01 9.12841e+01 5.72549e+01 4.20554e+01 -6.91112e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65862e+03 -8.35606e+01 -2.99495e+03 9.65280e+01 -6.36449e+03 Pressure (bar) -4.86520e+03 Step Time 1198 1198.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.31908e+01 9.13554e+01 5.72202e+01 4.20462e+01 -6.90981e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65843e+03 -8.33080e+01 -2.99616e+03 9.64634e+01 -6.36454e+03 Pressure (bar) -4.91399e+03 Step Time 1199 1199.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.26174e+01 9.13620e+01 5.72329e+01 4.20302e+01 -6.91127e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65864e+03 -8.30981e+01 -2.99609e+03 9.65023e+01 -6.36499e+03 Pressure (bar) -4.85463e+03 Step Time 1200 1200.00000 Step Time 1201 1201.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.25897e+01 9.12935e+01 5.72108e+01 4.20266e+01 -6.91034e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65850e+03 -8.29831e+01 -2.99678e+03 9.64591e+01 -6.36560e+03 Pressure (bar) -4.88810e+03 Step Time 1202 1202.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.28197e+01 9.14468e+01 5.72001e+01 4.19965e+01 -6.91131e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65864e+03 -8.24807e+01 -2.99766e+03 9.64616e+01 -6.36577e+03 Pressure (bar) -4.84607e+03 Step Time 1203 1203.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.28716e+01 9.13648e+01 5.71707e+01 4.19933e+01 -6.90997e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65844e+03 -8.23493e+01 -2.99857e+03 9.64024e+01 -6.36647e+03 Pressure (bar) -4.89478e+03 Step Time 1204 1204.00000 Step Time 1205 1205.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.25578e+01 9.13691e+01 5.71731e+01 4.19812e+01 -6.91071e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65855e+03 -8.21725e+01 -2.99871e+03 9.64171e+01 -6.36685e+03 Pressure (bar) -4.86362e+03 Step Time 1206 1206.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.31322e+01 9.14284e+01 5.71411e+01 4.19686e+01 -6.90971e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65840e+03 -8.18826e+01 -2.99989e+03 9.63614e+01 -6.36705e+03 Pressure (bar) -4.89996e+03 Step Time 1207 1207.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.26606e+01 9.14273e+01 5.71483e+01 4.19547e+01 -6.91079e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65856e+03 -8.16938e+01 -2.99991e+03 9.63873e+01 -6.36750e+03 Pressure (bar) -4.85522e+03 Step Time 1208 1208.00000 Step Time 1209 1209.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.27546e+01 9.14014e+01 5.71294e+01 4.19496e+01 -6.91008e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65845e+03 -8.15633e+01 -3.00055e+03 9.63517e+01 -6.36789e+03 Pressure (bar) -4.88072e+03 Step Time 1210 1210.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.27763e+01 9.14867e+01 5.71201e+01 4.19261e+01 -6.91081e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65855e+03 -8.11768e+01 -3.00124e+03 9.63521e+01 -6.36822e+03 Pressure (bar) -4.84899e+03 Step Time 1211 1211.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.29632e+01 9.14575e+01 5.70952e+01 4.19209e+01 -6.90979e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65840e+03 -8.10286e+01 -3.00205e+03 9.63045e+01 -6.36865e+03 Pressure (bar) -4.88576e+03 Step Time 1212 1212.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.29486e+01 9.15587e+01 5.70968e+01 4.19009e+01 -6.91090e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65856e+03 -8.07243e+01 -3.00237e+03 9.63244e+01 -6.36874e+03 Pressure (bar) -4.84037e+03 Step Time 1213 1213.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.32989e+01 9.15304e+01 5.70645e+01 4.18965e+01 -6.90945e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65835e+03 -8.05658e+01 -3.00339e+03 9.62611e+01 -6.36916e+03 Pressure (bar) -4.89415e+03 Step Time 1214 1214.00000 Step Time 1215 1215.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.27613e+01 9.14923e+01 5.70696e+01 4.18860e+01 -6.91027e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65846e+03 -8.04280e+01 -3.00340e+03 9.62794e+01 -6.36972e+03 Pressure (bar) -4.86002e+03 Step Time 1216 1216.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.36669e+01 9.16257e+01 5.70219e+01 4.18601e+01 -6.90912e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65829e+03 -7.98917e+01 -3.00527e+03 9.62034e+01 -6.36999e+03 Pressure (bar) -4.89946e+03 Step Time 1217 1217.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.28598e+01 9.15620e+01 5.70319e+01 4.18473e+01 -6.91031e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65846e+03 -7.97361e+01 -3.00517e+03 9.62328e+01 -6.37074e+03 Pressure (bar) -4.85026e+03 Step Time 1218 1218.00000 Step Time 1219 1219.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.31298e+01 9.15705e+01 5.70086e+01 4.18390e+01 -6.90953e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65835e+03 -7.95456e+01 -3.00599e+03 9.61923e+01 -6.37105e+03 Pressure (bar) -4.87792e+03 Step Time 1220 1220.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.29479e+01 9.16121e+01 5.70090e+01 4.18235e+01 -6.91036e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65846e+03 -7.93143e+01 -3.00624e+03 9.62053e+01 -6.37133e+03 Pressure (bar) -4.84334e+03 Step Time 1221 1221.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.33809e+01 9.16292e+01 5.69802e+01 4.18159e+01 -6.90925e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65830e+03 -7.91180e+01 -3.00721e+03 9.61531e+01 -6.37158e+03 Pressure (bar) -4.88378e+03 Step Time 1222 1222.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.31012e+01 9.16802e+01 5.69872e+01 4.17994e+01 -6.91047e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65847e+03 -7.88901e+01 -3.00729e+03 9.61798e+01 -6.37181e+03 Pressure (bar) -4.83428e+03 Step Time 1223 1223.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.38014e+01 9.17168e+01 5.69512e+01 4.17935e+01 -6.90890e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65824e+03 -7.86957e+01 -3.00845e+03 9.61115e+01 -6.37193e+03 Pressure (bar) -4.89311e+03 Step Time 1224 1224.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.34015e+01 9.17851e+01 5.69673e+01 4.17752e+01 -6.91067e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65850e+03 -7.84635e+01 -3.00831e+03 9.61579e+01 -6.37209e+03 Pressure (bar) -4.82202e+03 Step Time 1225 1225.00000 Step Time 1226 1226.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.31007e+01 9.16452e+01 5.69430e+01 4.17728e+01 -6.90956e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65833e+03 -7.83718e+01 -3.00902e+03 9.61102e+01 -6.37306e+03 Pressure (bar) -4.86201e+03 Step Time 1227 1227.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.37279e+01 9.19182e+01 5.69111e+01 4.17195e+01 -6.91066e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65848e+03 -7.74813e+01 -3.01085e+03 9.60884e+01 -6.37336e+03 Pressure (bar) -4.81136e+03 Step Time 1228 1228.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.34524e+01 9.17461e+01 5.68781e+01 4.17177e+01 -6.90905e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65825e+03 -7.73745e+01 -3.01180e+03 9.60227e+01 -6.37452e+03 Pressure (bar) -4.86952e+03 Step Time 1229 1229.00000 Step Time 1230 1230.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.32081e+01 9.17805e+01 5.68803e+01 4.17027e+01 -6.90996e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65838e+03 -7.71632e+01 -3.01197e+03 9.60385e+01 -6.37481e+03 Pressure (bar) -4.83178e+03 Step Time 1231 1231.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.37325e+01 9.18098e+01 5.68496e+01 4.16947e+01 -6.90876e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65820e+03 -7.69571e+01 -3.01300e+03 9.59832e+01 -6.37500e+03 Pressure (bar) -4.87597e+03 Step Time 1232 1232.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.33702e+01 9.18525e+01 5.68583e+01 4.16783e+01 -6.91009e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65839e+03 -7.67423e+01 -3.01300e+03 9.60131e+01 -6.37527e+03 Pressure (bar) -4.82221e+03 Step Time 1233 1233.00000 Step Time 1234 1234.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.33047e+01 9.17808e+01 5.68385e+01 4.16749e+01 -6.90924e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65827e+03 -7.66436e+01 -3.01362e+03 9.59762e+01 -6.37586e+03 Pressure (bar) -4.85273e+03 Step Time 1235 1235.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.35666e+01 9.19473e+01 5.68105e+01 4.16315e+01 -6.91006e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65838e+03 -7.59322e+01 -3.01511e+03 9.59545e+01 -6.37642e+03 Pressure (bar) -4.81412e+03 Step Time 1236 1236.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.35623e+01 9.18604e+01 5.67839e+01 4.16281e+01 -6.90884e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65820e+03 -7.58155e+01 -3.01592e+03 9.59034e+01 -6.37711e+03 Pressure (bar) -4.85834e+03 Step Time 1237 1237.00000 Step Time 1238 1238.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.33521e+01 9.18830e+01 5.67832e+01 4.16149e+01 -6.90951e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65830e+03 -7.56257e+01 -3.01613e+03 9.59124e+01 -6.37742e+03 Pressure (bar) -4.82992e+03 Step Time 1239 1239.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.37637e+01 9.19124e+01 5.67555e+01 4.16045e+01 -6.90859e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65816e+03 -7.53984e+01 -3.01711e+03 9.58655e+01 -6.37767e+03 Pressure (bar) -4.86273e+03 Step Time 1240 1240.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.34436e+01 9.19370e+01 5.67595e+01 4.15901e+01 -6.90958e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65830e+03 -7.52038e+01 -3.01720e+03 9.58841e+01 -6.37800e+03 Pressure (bar) -4.82212e+03 Step Time 1241 1241.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.40838e+01 9.19835e+01 5.67266e+01 4.15815e+01 -6.90829e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65811e+03 -7.49855e+01 -3.01830e+03 9.58265e+01 -6.37810e+03 Pressure (bar) -4.86998e+03 Step Time 1242 1242.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.36164e+01 9.20131e+01 5.67373e+01 4.15652e+01 -6.90972e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65832e+03 -7.47827e+01 -3.01823e+03 9.58592e+01 -6.37845e+03 Pressure (bar) -4.81178e+03 Step Time 1243 1243.00000 Step Time 1244 1244.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.35667e+01 9.19396e+01 5.67163e+01 4.15617e+01 -6.90881e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65818e+03 -7.46808e+01 -3.01888e+03 9.58203e+01 -6.37904e+03 Pressure (bar) -4.84477e+03 Step Time 1245 1245.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.38137e+01 9.21025e+01 5.66978e+01 4.15260e+01 -6.90974e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65831e+03 -7.41166e+01 -3.01995e+03 9.58117e+01 -6.37934e+03 Pressure (bar) -4.80342e+03 Step Time 1246 1246.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.38277e+01 9.20119e+01 5.66697e+01 4.15227e+01 -6.90843e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65812e+03 -7.39991e+01 -3.02080e+03 9.57588e+01 -6.38004e+03 Pressure (bar) -4.85134e+03 Step Time 1247 1247.00000 Step Time 1248 1248.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.35710e+01 9.20291e+01 5.66703e+01 4.15098e+01 -6.90916e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65822e+03 -7.38220e+01 -3.02096e+03 9.57695e+01 -6.38036e+03 Pressure (bar) -4.82070e+03 Step Time 1249 1249.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.40518e+01 9.20679e+01 5.66406e+01 4.14987e+01 -6.90817e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65808e+03 -7.35828e+01 -3.02199e+03 9.57205e+01 -6.38058e+03 Pressure (bar) -4.85611e+03 Step Time 1250 1250.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.36675e+01 9.20857e+01 5.66460e+01 4.14844e+01 -6.90924e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65823e+03 -7.33976e+01 -3.02203e+03 9.57415e+01 -6.38094e+03 Pressure (bar) -4.81224e+03 Step Time 1251 1251.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.44116e+01 9.21454e+01 5.66113e+01 4.14755e+01 -6.90785e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65802e+03 -7.31740e+01 -3.02319e+03 9.56809e+01 -6.38097e+03 Pressure (bar) -4.86381e+03 Step Time 1252 1252.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.38559e+01 9.21666e+01 5.66236e+01 4.14590e+01 -6.90941e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65825e+03 -7.29781e+01 -3.02305e+03 9.57167e+01 -6.38136e+03 Pressure (bar) -4.80082e+03 Step Time 1253 1253.00000 Step Time 1254 1254.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.38057e+01 9.20872e+01 5.66015e+01 4.14555e+01 -6.90842e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65810e+03 -7.28760e+01 -3.02372e+03 9.56758e+01 -6.38199e+03 Pressure (bar) -4.83651e+03 Step Time 1255 1255.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.40681e+01 9.22575e+01 5.65872e+01 4.14224e+01 -6.90945e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65825e+03 -7.23713e+01 -3.02462e+03 9.56741e+01 -6.38213e+03 Pressure (bar) -4.79226e+03 Step Time 1256 1256.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.40821e+01 9.21587e+01 5.65575e+01 4.14193e+01 -6.90803e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65804e+03 -7.22552e+01 -3.02550e+03 9.56185e+01 -6.38287e+03 Pressure (bar) -4.84414e+03 Step Time 1257 1257.00000 Step Time 1258 1258.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.37837e+01 9.21721e+01 5.65591e+01 4.14065e+01 -6.90882e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65815e+03 -7.20857e+01 -3.02562e+03 9.56307e+01 -6.38321e+03 Pressure (bar) -4.81100e+03 Step Time 1259 1259.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.43301e+01 9.22186e+01 5.65279e+01 4.13950e+01 -6.90776e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65799e+03 -7.18418e+01 -3.02669e+03 9.55799e+01 -6.38339e+03 Pressure (bar) -4.84970e+03 Step Time 1260 1260.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.38887e+01 9.22322e+01 5.65345e+01 4.13805e+01 -6.90892e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65816e+03 -7.16623e+01 -3.02668e+03 9.56029e+01 -6.38378e+03 Pressure (bar) -4.80197e+03 Step Time 1261 1261.00000 Step Time 1262 1262.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.39555e+01 9.21955e+01 5.65157e+01 4.13758e+01 -6.90817e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65805e+03 -7.15509e+01 -3.02728e+03 9.55700e+01 -6.38418e+03 Pressure (bar) -4.82881e+03 Step Time 1263 1263.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.40114e+01 9.22971e+01 5.65021e+01 4.13484e+01 -6.90894e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65816e+03 -7.11409e+01 -3.02804e+03 9.55648e+01 -6.38452e+03 Pressure (bar) -4.79486e+03 Step Time 1264 1264.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.41591e+01 9.22530e+01 5.64772e+01 4.13436e+01 -6.90786e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65800e+03 -7.10135e+01 -3.02882e+03 9.55213e+01 -6.38498e+03 Pressure (bar) -4.83415e+03 Step Time 1265 1265.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.41946e+01 9.23741e+01 5.64770e+01 4.13220e+01 -6.90904e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65816e+03 -7.07133e+01 -3.02911e+03 9.55366e+01 -6.38500e+03 Pressure (bar) -4.78596e+03 Step Time 1266 1266.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.44826e+01 9.23231e+01 5.64445e+01 4.13180e+01 -6.90750e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65794e+03 -7.05762e+01 -3.03011e+03 9.54780e+01 -6.38549e+03 Pressure (bar) -4.84294e+03 Step Time 1267 1267.00000 Step Time 1268 1268.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.39733e+01 9.22974e+01 5.64492e+01 4.13070e+01 -6.90837e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65806e+03 -7.04441e+01 -3.03009e+03 9.54940e+01 -6.38599e+03 Pressure (bar) -4.80705e+03 Step Time 1269 1269.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.48174e+01 9.24070e+01 5.64062e+01 4.12861e+01 -6.90719e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65789e+03 -7.00428e+01 -3.03164e+03 9.54291e+01 -6.38613e+03 Pressure (bar) -4.84959e+03 Step Time 1270 1270.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.40671e+01 9.23639e+01 5.64157e+01 4.12728e+01 -6.90845e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65807e+03 -6.98943e+01 -3.03150e+03 9.54557e+01 -6.38680e+03 Pressure (bar) -4.79745e+03 Step Time 1271 1271.00000 Step Time 1272 1272.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.42897e+01 9.23565e+01 5.63934e+01 4.12658e+01 -6.90763e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65795e+03 -6.97427e+01 -3.03224e+03 9.54188e+01 -6.38711e+03 Pressure (bar) -4.82700e+03 Step Time 1273 1273.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.41630e+01 9.24172e+01 5.63917e+01 4.12484e+01 -6.90851e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65807e+03 -6.95040e+01 -3.03250e+03 9.54286e+01 -6.38734e+03 Pressure (bar) -4.79037e+03 Step Time 1274 1274.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.45259e+01 9.24121e+01 5.63635e+01 4.12418e+01 -6.90734e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65790e+03 -6.93440e+01 -3.03340e+03 9.53806e+01 -6.38764e+03 Pressure (bar) -4.83340e+03 Step Time 1275 1275.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.43301e+01 9.24904e+01 5.63692e+01 4.12240e+01 -6.90864e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65809e+03 -6.91186e+01 -3.03346e+03 9.54040e+01 -6.38776e+03 Pressure (bar) -4.78119e+03 Step Time 1276 1276.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.49277e+01 9.24946e+01 5.63336e+01 4.12190e+01 -6.90698e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65784e+03 -6.89567e+01 -3.03457e+03 9.53416e+01 -6.38797e+03 Pressure (bar) -4.84372e+03 Step Time 1277 1277.00000 Step Time 1278 1278.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.41797e+01 9.24242e+01 5.63402e+01 4.12088e+01 -6.90793e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65798e+03 -6.88459e+01 -3.03448e+03 9.53603e+01 -6.38870e+03 Pressure (bar) -4.80416e+03 Step Time 1279 1279.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.54346e+01 9.26402e+01 5.62611e+01 4.11563e+01 -6.90652e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65777e+03 -6.79358e+01 -3.03745e+03 9.52529e+01 -6.38931e+03 Pressure (bar) -4.84992e+03 Step Time 1280 1280.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.43041e+01 9.25262e+01 5.62728e+01 4.11437e+01 -6.90790e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65796e+03 -6.78092e+01 -3.03722e+03 9.52819e+01 -6.39037e+03 Pressure (bar) -4.79261e+03 Step Time 1281 1281.00000 Step Time 1282 1282.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.47249e+01 9.25595e+01 5.62439e+01 4.11316e+01 -6.90700e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65783e+03 -6.75779e+01 -3.03819e+03 9.52374e+01 -6.39061e+03 Pressure (bar) -4.82446e+03 Step Time 1283 1283.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.43797e+01 9.25780e+01 5.62475e+01 4.11179e+01 -6.90797e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65797e+03 -6.74084e+01 -3.03825e+03 9.52536e+01 -6.39095e+03 Pressure (bar) -4.78479e+03 Step Time 1284 1284.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.50275e+01 9.26279e+01 5.62141e+01 4.11080e+01 -6.90669e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65778e+03 -6.71930e+01 -3.03934e+03 9.52001e+01 -6.39104e+03 Pressure (bar) -4.83186e+03 Step Time 1285 1285.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.45262e+01 9.26496e+01 5.62238e+01 4.10924e+01 -6.90811e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65798e+03 -6.70139e+01 -3.03923e+03 9.52286e+01 -6.39142e+03 Pressure (bar) -4.77485e+03 Step Time 1286 1286.00000 Step Time 1287 1287.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.45308e+01 9.25881e+01 5.62031e+01 4.10884e+01 -6.90721e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65785e+03 -6.69151e+01 -3.03986e+03 9.51930e+01 -6.39193e+03 Pressure (bar) -4.80727e+03 Step Time 1288 1288.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.46956e+01 9.27304e+01 5.61875e+01 4.10567e+01 -6.90815e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65798e+03 -6.64630e+01 -3.04068e+03 9.51877e+01 -6.39217e+03 Pressure (bar) -4.76700e+03 Step Time 1289 1289.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.47684e+01 9.26534e+01 5.61599e+01 4.10530e+01 -6.90685e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65779e+03 -6.63506e+01 -3.04150e+03 9.51400e+01 -6.39278e+03 Pressure (bar) -4.81411e+03 Step Time 1290 1290.00000 Step Time 1291 1291.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.45030e+01 9.26683e+01 5.61603e+01 4.10408e+01 -6.90757e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65789e+03 -6.61956e+01 -3.04162e+03 9.51491e+01 -6.39310e+03 Pressure (bar) -4.78430e+03 Step Time 1292 1292.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.49799e+01 9.27078e+01 5.61298e+01 4.10284e+01 -6.90660e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65775e+03 -6.59600e+01 -3.04264e+03 9.51030e+01 -6.39331e+03 Pressure (bar) -4.81920e+03 Step Time 1293 1293.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.45857e+01 9.27227e+01 5.61346e+01 4.10145e+01 -6.90765e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65790e+03 -6.57957e+01 -3.04265e+03 9.51213e+01 -6.39367e+03 Pressure (bar) -4.77638e+03 Step Time 1294 1294.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.53147e+01 9.27818e+01 5.60997e+01 4.10048e+01 -6.90628e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65770e+03 -6.55803e+01 -3.04378e+03 9.50659e+01 -6.39370e+03 Pressure (bar) -4.82709e+03 Step Time 1295 1295.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.47486e+01 9.27992e+01 5.61110e+01 4.09888e+01 -6.90782e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65792e+03 -6.54052e+01 -3.04362e+03 9.50968e+01 -6.39411e+03 Pressure (bar) -4.76553e+03 Step Time 1296 1296.00000 Step Time 1297 1297.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.47437e+01 9.27304e+01 5.60892e+01 4.09850e+01 -6.90684e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65778e+03 -6.53079e+01 -3.04428e+03 9.50600e+01 -6.39466e+03 Pressure (bar) -4.80057e+03 Step Time 1298 1298.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.49345e+01 9.28836e+01 5.60756e+01 4.09540e+01 -6.90787e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65792e+03 -6.48781e+01 -3.04500e+03 9.50584e+01 -6.39480e+03 Pressure (bar) -4.75729e+03 Step Time 1299 1299.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.49977e+01 9.27963e+01 5.60466e+01 4.09505e+01 -6.90648e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65772e+03 -6.47680e+01 -3.04586e+03 9.50085e+01 -6.39546e+03 Pressure (bar) -4.80823e+03 Step Time 1300 1300.00000 Step Time 1301 1301.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.47011e+01 9.28094e+01 5.60478e+01 4.09382e+01 -6.90726e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65783e+03 -6.46168e+01 -3.04595e+03 9.50191e+01 -6.39578e+03 Pressure (bar) -4.77610e+03 Step Time 1302 1302.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.52291e+01 9.28542e+01 5.60161e+01 4.09259e+01 -6.90621e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65767e+03 -6.43832e+01 -3.04700e+03 9.49719e+01 -6.39596e+03 Pressure (bar) -4.81385e+03 Step Time 1303 1303.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.47924e+01 9.28674e+01 5.60219e+01 4.09118e+01 -6.90735e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65783e+03 -6.42218e+01 -3.04697e+03 9.49922e+01 -6.39634e+03 Pressure (bar) -4.76765e+03 Step Time 1304 1304.00000 Step Time 1305 1305.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.48766e+01 9.28356e+01 5.60033e+01 4.09067e+01 -6.90661e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65773e+03 -6.41166e+01 -3.04755e+03 9.49622e+01 -6.39671e+03 Pressure (bar) -4.79434e+03 Step Time 1306 1306.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.49015e+01 9.29296e+01 5.59898e+01 4.08808e+01 -6.90737e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65783e+03 -6.37590e+01 -3.04820e+03 9.49571e+01 -6.39703e+03 Pressure (bar) -4.76138e+03 Step Time 1307 1307.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.50645e+01 9.28896e+01 5.59655e+01 4.08757e+01 -6.90631e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65768e+03 -6.36394e+01 -3.04894e+03 9.49174e+01 -6.39745e+03 Pressure (bar) -4.79986e+03 Step Time 1308 1308.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.50635e+01 9.30020e+01 5.59643e+01 4.08546e+01 -6.90748e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65784e+03 -6.33695e+01 -3.04920e+03 9.49304e+01 -6.39750e+03 Pressure (bar) -4.75279e+03 Step Time 1309 1309.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.53621e+01 9.29553e+01 5.59326e+01 4.08503e+01 -6.90596e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65762e+03 -6.32411e+01 -3.05015e+03 9.48773e+01 -6.39794e+03 Pressure (bar) -4.80867e+03 Step Time 1310 1310.00000 Step Time 1311 1311.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.48816e+01 9.29342e+01 5.59366e+01 4.08396e+01 -6.90682e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65774e+03 -6.31217e+01 -3.05013e+03 9.48913e+01 -6.39841e+03 Pressure (bar) -4.77346e+03 Step Time 1312 1312.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.56692e+01 9.30350e+01 5.58931e+01 4.08179e+01 -6.90565e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65757e+03 -6.27443e+01 -3.05161e+03 9.48315e+01 -6.39858e+03 Pressure (bar) -4.81480e+03 Step Time 1313 1313.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.49650e+01 9.29995e+01 5.59016e+01 4.08049e+01 -6.90690e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65775e+03 -6.26099e+01 -3.05147e+03 9.48551e+01 -6.39921e+03 Pressure (bar) -4.76411e+03 Step Time 1314 1314.00000 Step Time 1315 1315.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.51836e+01 9.29928e+01 5.58795e+01 4.07976e+01 -6.90610e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65763e+03 -6.24690e+01 -3.05217e+03 9.48211e+01 -6.39950e+03 Pressure (bar) -4.79309e+03 Step Time 1316 1316.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.50504e+01 9.30514e+01 5.58769e+01 4.07805e+01 -6.90696e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65775e+03 -6.22521e+01 -3.05241e+03 9.48289e+01 -6.39973e+03 Pressure (bar) -4.75732e+03 Step Time 1317 1317.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.54001e+01 9.30453e+01 5.58494e+01 4.07738e+01 -6.90581e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65758e+03 -6.21037e+01 -3.05327e+03 9.47858e+01 -6.40001e+03 Pressure (bar) -4.79964e+03 Step Time 1318 1318.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.51993e+01 9.31211e+01 5.58537e+01 4.07563e+01 -6.90709e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65776e+03 -6.18984e+01 -3.05331e+03 9.48057e+01 -6.40014e+03 Pressure (bar) -4.74833e+03 Step Time 1319 1319.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.57671e+01 9.31216e+01 5.58190e+01 4.07509e+01 -6.90545e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65753e+03 -6.17481e+01 -3.05437e+03 9.47496e+01 -6.40034e+03 Pressure (bar) -4.80962e+03 Step Time 1320 1320.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.54921e+01 9.32273e+01 5.58323e+01 4.07320e+01 -6.90731e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65779e+03 -6.15449e+01 -3.05417e+03 9.47861e+01 -6.40035e+03 Pressure (bar) -4.73614e+03 Step Time 1321 1321.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.64298e+01 9.32492e+01 5.57880e+01 4.07292e+01 -6.90498e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65746e+03 -6.13982e+01 -3.05551e+03 9.47117e+01 -6.40036e+03 Pressure (bar) -4.82484e+03 Step Time 1322 1322.00000 Step Time 1323 1323.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.51175e+01 9.30951e+01 5.57992e+01 4.07174e+01 -6.90633e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65765e+03 -6.12956e+01 -3.05524e+03 9.47373e+01 -6.40163e+03 Pressure (bar) -4.76852e+03 Step Time 1324 1324.00000 Step Time 1325 1325.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.57280e+01 9.31857e+01 5.57498e+01 4.06868e+01 -6.90537e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65750e+03 -6.08100e+01 -3.05694e+03 9.46750e+01 -6.40214e+03 Pressure (bar) -4.79986e+03 Step Time 1326 1326.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.51881e+01 9.31610e+01 5.57548e+01 4.06755e+01 -6.90634e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65764e+03 -6.06898e+01 -3.05688e+03 9.46910e+01 -6.40265e+03 Pressure (bar) -4.76034e+03 Step Time 1327 1327.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.60638e+01 9.32681e+01 5.57121e+01 4.06565e+01 -6.90505e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65745e+03 -6.03570e+01 -3.05830e+03 9.46318e+01 -6.40268e+03 Pressure (bar) -4.80670e+03 Step Time 1328 1328.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.52833e+01 9.32292e+01 5.57222e+01 4.06428e+01 -6.90645e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65765e+03 -6.02217e+01 -3.05810e+03 9.46582e+01 -6.40334e+03 Pressure (bar) -4.75005e+03 Step Time 1329 1329.00000 Step Time 1330 1330.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.54897e+01 9.32123e+01 5.56995e+01 4.06364e+01 -6.90556e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65752e+03 -6.00942e+01 -3.05881e+03 9.46240e+01 -6.40367e+03 Pressure (bar) -4.78249e+03 Step Time 1331 1331.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.53912e+01 9.32878e+01 5.56970e+01 4.06179e+01 -6.90653e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65766e+03 -5.98665e+01 -3.05904e+03 9.46330e+01 -6.40384e+03 Pressure (bar) -4.74285e+03 Step Time 1332 1332.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.57297e+01 9.32687e+01 5.56682e+01 4.06120e+01 -6.90525e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65747e+03 -5.97308e+01 -3.05992e+03 9.45880e+01 -6.40416e+03 Pressure (bar) -4.78968e+03 Step Time 1333 1333.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.55811e+01 9.33680e+01 5.56740e+01 4.05936e+01 -6.90668e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65767e+03 -5.95202e+01 -3.05991e+03 9.46110e+01 -6.40419e+03 Pressure (bar) -4.73280e+03 Step Time 1334 1334.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.61467e+01 9.33531e+01 5.56372e+01 4.05892e+01 -6.90486e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65741e+03 -5.93818e+01 -3.06102e+03 9.45516e+01 -6.40444e+03 Pressure (bar) -4.80107e+03 Step Time 1335 1335.00000 Step Time 1336 1336.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.53694e+01 9.32846e+01 5.56442e+01 4.05787e+01 -6.90591e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65756e+03 -5.92798e+01 -3.06088e+03 9.45702e+01 -6.40518e+03 Pressure (bar) -4.75808e+03 Step Time 1337 1337.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.66137e+01 9.34785e+01 5.55775e+01 4.05400e+01 -6.90445e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65734e+03 -5.86593e+01 -3.06315e+03 9.44863e+01 -6.40536e+03 Pressure (bar) -4.80877e+03 Step Time 1338 1338.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.54710e+01 9.33732e+01 5.55899e+01 4.05269e+01 -6.90597e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65755e+03 -5.85412e+01 -3.06287e+03 9.45149e+01 -6.40640e+03 Pressure (bar) -4.74668e+03 Step Time 1339 1339.00000 Step Time 1340 1340.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.58568e+01 9.33910e+01 5.55623e+01 4.05172e+01 -6.90500e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65741e+03 -5.83654e+01 -3.06374e+03 9.44757e+01 -6.40662e+03 Pressure (bar) -4.78191e+03 Step Time 1341 1341.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.55601e+01 9.34285e+01 5.55654e+01 4.05025e+01 -6.90606e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65756e+03 -5.81990e+01 -3.06377e+03 9.44910e+01 -6.40689e+03 Pressure (bar) -4.73880e+03 Step Time 1342 1342.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.61568e+01 9.34573e+01 5.55325e+01 4.04944e+01 -6.90469e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65736e+03 -5.80286e+01 -3.06479e+03 9.44425e+01 -6.40700e+03 Pressure (bar) -4.78998e+03 Step Time 1343 1343.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.57354e+01 9.35078e+01 5.55423e+01 4.04780e+01 -6.90624e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65758e+03 -5.78566e+01 -3.06464e+03 9.44703e+01 -6.40725e+03 Pressure (bar) -4.72825e+03 Step Time 1344 1344.00000 Step Time 1345 1345.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.56513e+01 9.34209e+01 5.55213e+01 4.04748e+01 -6.90526e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65744e+03 -5.77765e+01 -3.06525e+03 9.44368e+01 -6.40787e+03 Pressure (bar) -4.76352e+03 Step Time 1346 1346.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.59442e+01 9.36091e+01 5.54927e+01 4.04318e+01 -6.90626e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65758e+03 -5.72066e+01 -3.06641e+03 9.44211e+01 -6.40820e+03 Pressure (bar) -4.71976e+03 Step Time 1347 1347.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.59002e+01 9.34979e+01 5.54645e+01 4.04287e+01 -6.90484e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65737e+03 -5.71139e+01 -3.06723e+03 9.43755e+01 -6.40895e+03 Pressure (bar) -4.77103e+03 Step Time 1348 1348.00000 Step Time 1349 1349.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.56758e+01 9.35281e+01 5.54636e+01 4.04151e+01 -6.90563e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65748e+03 -5.69554e+01 -3.06734e+03 9.43836e+01 -6.40922e+03 Pressure (bar) -4.73848e+03 Step Time 1350 1350.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.61023e+01 9.35483e+01 5.54351e+01 4.04056e+01 -6.90459e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65733e+03 -5.67804e+01 -3.06824e+03 9.43439e+01 -6.40943e+03 Pressure (bar) -4.77670e+03 Step Time 1351 1351.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.57743e+01 9.35866e+01 5.54391e+01 4.03906e+01 -6.90574e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65749e+03 -5.66178e+01 -3.06823e+03 9.43608e+01 -6.40969e+03 Pressure (bar) -4.73015e+03 Step Time 1352 1352.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.64341e+01 9.36196e+01 5.54050e+01 4.03829e+01 -6.90426e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65728e+03 -5.64500e+01 -3.06929e+03 9.43105e+01 -6.40977e+03 Pressure (bar) -4.78574e+03 Step Time 1353 1353.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.59735e+01 9.36722e+01 5.54162e+01 4.03662e+01 -6.90594e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65752e+03 -5.62809e+01 -3.06908e+03 9.43409e+01 -6.41001e+03 Pressure (bar) -4.71895e+03 Step Time 1354 1354.00000 Step Time 1355 1355.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.58590e+01 9.35732e+01 5.53942e+01 4.03631e+01 -6.90488e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65737e+03 -5.62022e+01 -3.06972e+03 9.43064e+01 -6.41069e+03 Pressure (bar) -4.75718e+03 Step Time 1356 1356.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.62032e+01 9.37784e+01 5.53673e+01 4.03207e+01 -6.90598e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65751e+03 -5.56515e+01 -3.07080e+03 9.42941e+01 -6.41090e+03 Pressure (bar) -4.70995e+03 Step Time 1357 1357.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.61208e+01 9.36502e+01 5.53378e+01 4.03181e+01 -6.90446e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65729e+03 -5.55609e+01 -3.07165e+03 9.42471e+01 -6.41174e+03 Pressure (bar) -4.76531e+03 Step Time 1358 1358.00000 Step Time 1359 1359.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.58787e+01 9.36826e+01 5.53376e+01 4.03043e+01 -6.90531e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65742e+03 -5.54047e+01 -3.07174e+03 9.42559e+01 -6.41201e+03 Pressure (bar) -4.73028e+03 Step Time 1360 1360.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.63412e+01 9.37036e+01 5.53082e+01 4.02951e+01 -6.90419e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65725e+03 -5.52340e+01 -3.07266e+03 9.42155e+01 -6.41219e+03 Pressure (bar) -4.77169e+03 Step Time 1361 1361.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.59902e+01 9.37453e+01 5.53133e+01 4.02799e+01 -6.90544e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65743e+03 -5.50733e+01 -3.07261e+03 9.42341e+01 -6.41245e+03 Pressure (bar) -4.72145e+03 Step Time 1362 1362.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.67067e+01 9.37802e+01 5.52780e+01 4.02728e+01 -6.90384e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65720e+03 -5.49098e+01 -3.07369e+03 9.41829e+01 -6.41248e+03 Pressure (bar) -4.78154e+03 Step Time 1363 1363.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.62197e+01 9.38387e+01 5.52907e+01 4.02556e+01 -6.90567e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65746e+03 -5.47421e+01 -3.07344e+03 9.42152e+01 -6.41272e+03 Pressure (bar) -4.70941e+03 Step Time 1364 1364.00000 Step Time 1365 1365.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.60586e+01 9.37230e+01 5.52678e+01 4.02528e+01 -6.90452e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65729e+03 -5.46661e+01 -3.07410e+03 9.41796e+01 -6.41348e+03 Pressure (bar) -4.75069e+03 Step Time 1366 1366.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.64803e+01 9.39542e+01 5.52406e+01 4.02091e+01 -6.90572e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65745e+03 -5.41089e+01 -3.07516e+03 9.41684e+01 -6.41358e+03 Pressure (bar) -4.69975e+03 Step Time 1367 1367.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.63391e+01 9.38037e+01 5.52098e+01 4.02069e+01 -6.90407e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65722e+03 -5.40218e+01 -3.07606e+03 9.41198e+01 -6.41453e+03 Pressure (bar) -4.75960e+03 Step Time 1368 1368.00000 Step Time 1369 1369.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.60849e+01 9.38400e+01 5.52101e+01 4.01927e+01 -6.90501e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65735e+03 -5.38654e+01 -3.07612e+03 9.41306e+01 -6.41478e+03 Pressure (bar) -4.72175e+03 Step Time 1370 1370.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.65774e+01 9.38595e+01 5.51800e+01 4.01842e+01 -6.90379e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65717e+03 -5.37013e+01 -3.07706e+03 9.40897e+01 -6.41495e+03 Pressure (bar) -4.76662e+03 Step Time 1371 1371.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.62128e+01 9.39075e+01 5.51860e+01 4.01685e+01 -6.90515e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65736e+03 -5.35408e+01 -3.07697e+03 9.41100e+01 -6.41519e+03 Pressure (bar) -4.71235e+03 Step Time 1372 1372.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.69800e+01 9.39423e+01 5.51497e+01 4.01621e+01 -6.90342e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65711e+03 -5.33832e+01 -3.07809e+03 9.40574e+01 -6.41520e+03 Pressure (bar) -4.77744e+03 Step Time 1373 1373.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.64805e+01 9.40111e+01 5.51638e+01 4.01443e+01 -6.90541e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65739e+03 -5.32162e+01 -3.07777e+03 9.40920e+01 -6.41539e+03 Pressure (bar) -4.69950e+03 Step Time 1374 1374.00000 Step Time 1375 1375.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.62538e+01 9.38744e+01 5.51399e+01 4.01419e+01 -6.90417e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65722e+03 -5.31431e+01 -3.07846e+03 9.40550e+01 -6.41626e+03 Pressure (bar) -4.74397e+03 Step Time 1376 1376.00000 Step Time 1377 1377.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.62276e+01 9.39477e+01 5.51251e+01 4.01185e+01 -6.90482e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65730e+03 -5.28527e+01 -3.07901e+03 9.40488e+01 -6.41661e+03 Pressure (bar) -4.71575e+03 Step Time 1378 1378.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.64012e+01 9.39214e+01 5.51034e+01 4.01128e+01 -6.90391e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65717e+03 -5.27422e+01 -3.07968e+03 9.40188e+01 -6.41694e+03 Pressure (bar) -4.74873e+03 Step Time 1379 1379.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.63344e+01 9.40075e+01 5.50985e+01 4.00933e+01 -6.90490e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65731e+03 -5.25161e+01 -3.07992e+03 9.40254e+01 -6.41709e+03 Pressure (bar) -4.70836e+03 Step Time 1380 1380.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.66249e+01 9.39749e+01 5.50710e+01 4.00882e+01 -6.90361e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65712e+03 -5.23970e+01 -3.08076e+03 9.39861e+01 -6.41744e+03 Pressure (bar) -4.75608e+03 Step Time 1381 1381.00000 Step Time 1382 1382.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.62577e+01 9.39672e+01 5.50723e+01 4.00784e+01 -6.90434e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65723e+03 -5.22961e+01 -3.08075e+03 9.39946e+01 -6.41781e+03 Pressure (bar) -4.72616e+03 Step Time 1383 1383.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.68579e+01 9.40428e+01 5.50296e+01 4.00551e+01 -6.90333e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65708e+03 -5.19418e+01 -3.08214e+03 9.39460e+01 -6.41813e+03 Pressure (bar) -4.76098e+03 Step Time 1384 1384.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.63187e+01 9.40278e+01 5.50343e+01 4.00434e+01 -6.90439e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65723e+03 -5.18288e+01 -3.08203e+03 9.39609e+01 -6.41861e+03 Pressure (bar) -4.71768e+03 Step Time 1385 1385.00000 Step Time 1386 1386.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.65141e+01 9.40245e+01 5.50139e+01 4.00355e+01 -6.90370e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65713e+03 -5.16984e+01 -3.08267e+03 9.39352e+01 -6.41888e+03 Pressure (bar) -4.74257e+03 Step Time 1387 1387.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.63785e+01 9.40730e+01 5.50086e+01 4.00197e+01 -6.90444e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65723e+03 -5.15165e+01 -3.08289e+03 9.39382e+01 -6.41912e+03 Pressure (bar) -4.71203e+03 Step Time 1388 1388.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.66803e+01 9.40691e+01 5.49837e+01 4.00122e+01 -6.90345e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65709e+03 -5.13793e+01 -3.08366e+03 9.39057e+01 -6.41938e+03 Pressure (bar) -4.74795e+03 Step Time 1389 1389.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.64749e+01 9.41304e+01 5.49840e+01 3.99961e+01 -6.90454e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65724e+03 -5.12058e+01 -3.08372e+03 9.39174e+01 -6.41956e+03 Pressure (bar) -4.70419e+03 Step Time 1390 1390.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.69496e+01 9.41290e+01 5.49534e+01 3.99897e+01 -6.90314e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65704e+03 -5.10665e+01 -3.08465e+03 9.38756e+01 -6.41976e+03 Pressure (bar) -4.75629e+03 Step Time 1391 1391.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.66624e+01 9.42125e+01 5.49607e+01 3.99724e+01 -6.90473e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65726e+03 -5.08946e+01 -3.08451e+03 9.38987e+01 -6.41986e+03 Pressure (bar) -4.69352e+03 Step Time 1392 1392.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.74220e+01 9.42218e+01 5.49225e+01 3.99680e+01 -6.90273e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65697e+03 -5.07570e+01 -3.08568e+03 9.38444e+01 -6.41993e+03 Pressure (bar) -4.76929e+03 Step Time 1393 1393.00000 Step Time 1394 1394.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.64761e+01 9.41282e+01 5.49299e+01 3.99576e+01 -6.90388e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.65714e+03 -5.06708e+01 -3.08547e+03 9.38614e+01 -6.42083e+03 Pressure (bar) -4.72176e+03 Steepest Descents converged to Fmax < 100 in 1395 steps Potential Energy = -6.4208286e+03 Maximum force = 9.5925690e+01 on atom 381 Norm of force = 2.2167133e+01 Finished mdrun on rank 0 Thu Apr 28 23:05:07 2022