:-) GROMACS - gmx mdrun, 2020.6-Debian-2020.6-2 (-: GROMACS is written by: Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Rudi van Drunen Anton Feenstra Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2019, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2020.6-Debian-2020.6-2 Executable: /usr/bin/gmx Data prefix: /usr Working dir: /home/student/adit/CMMDE_launching/larutan/SistemLarutan Process ID: 2570727 Command line: gmx -quiet mdrun -deffnm mini -ntmpi 1 GROMACS version: 2020.6-Debian-2020.6-2 Precision: single Memory model: 64 bit MPI library: thread_mpi OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) GPU support: disabled SIMD instructions: SSE4.1 FFT library: fftw-3.3.8-sse2-avx RDTSCP usage: disabled TNG support: enabled Hwloc support: hwloc-2.4.1 Tracing support: disabled C compiler: /usr/bin/cc GNU 10.2.1 C compiler flags: -msse4.1 -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG C++ compiler: /usr/bin/c++ GNU 10.2.1 C++ compiler flags: -msse4.1 -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG Running on 1 node with total 1 cores, 2 logical cores Hardware detected: CPU info: Vendor: Intel Brand: Intel(R) Xeon(R) CPU @ 2.20GHz Family: 6 Model: 79 Stepping: 0 Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 x2apic Hardware topology: Full, with devices Sockets, cores, and logical processors: Socket 0: [ 0 1] Numa nodes: Node 0 (8343068672 bytes mem): 0 1 Latency: 0 0 1.00 Caches: L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways L2: 262144 bytes, linesize 64 bytes, assoc. 8, shared 2 ways L3: 57671680 bytes, linesize 64 bytes, assoc. 20, shared 2 ways PCI devices: 0000:00:04.0 Id: 1af4:1000 Class: 0x0200 Numa: 0 Highest SIMD level requested by all nodes in run: AVX2_256 SIMD instructions selected at compile time: SSE4.1 This program was compiled for different hardware than you are running on, which could influence performance. The current CPU can measure timings more accurately than the code in gmx mdrun was configured to use. This might affect your simulation speed as accurate timings are needed for load-balancing. Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 Input Parameters: integrator = steep tinit = 0 dt = 0.001 nsteps = 50000 init-step = 0 simulation-part = 1 comm-mode = Linear nstcomm = 100 bd-fric = 0 ld-seed = -1654652929 emtol = 100 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 0 nstvout = 0 nstfout = 0 nstlog = 1000 nstcalcenergy = 100 nstenergy = 1000 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 5 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 1.00947 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 0.961399 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 0.961399 DispCorr = No table-extension = 1 fourierspacing = 0.12 fourier-nx = 20 fourier-ny = 20 fourier-nz = 20 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 0 epsilon-surface = 0 tcoupl = No nsttcouple = -1 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 1 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false QMconstraints = 0 QMMMscheme = 0 MMChargeScaleFactor = 1 qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 grpopts: nrdf: 1293 ref-t: 0 tau-t: 0 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Using 1 MPI thread Non-default thread affinity set, disabling internal thread affinity Using 1 OpenMP thread System total charge: -0.000 Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.307804 nm for Ewald Potential shift: LJ r^-12: -1.604e+00 r^-6: -1.266e+00, Ewald -1.040e-05 Initialized non-bonded Ewald tables, spacing: 9.15e-04 size: 1052 Generated table with 1004 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 1004 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 1004 data points for 1-4 LJ12. Tabscale = 500 points/nm Using SIMD 4x4 nonbonded short-range kernels Using a 4x4 pair-list setup: updated every 5 steps, buffer 0.048 nm, rlist 1.009 nm Using Lorentz-Berthelot Lennard-Jones combination rule Removing pbc first time Note that activating steepest-descent energy minimization via the integrator .mdp option and the command gmx mdrun may be available in a different form in a future version of GROMACS, e.g. gmx minimize and an .mdp option. Initiating Steepest Descents Started Steepest Descents on rank 0 Tue Jun 7 16:54:15 2022 Steepest Descents: Tolerance (Fmax) = 1.00000e+02 Number of steps = 50000 Step Time 0 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.11586e+02 8.86316e+01 4.21088e-04 3.95775e-04 -4.81071e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.51554e+03 2.99666e+06 4.36974e+02 1.61516e+02 2.99494e+06 Pressure (bar) 2.08335e+07 Step Time 1 1.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.42413e+02 9.44058e+01 4.28495e-04 4.35829e-04 -4.81054e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.51552e+03 4.56187e+05 4.18482e+02 1.61219e+02 4.54483e+05 Pressure (bar) 3.18628e+06 Step Time 2 2.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.39925e+02 1.16836e+02 8.94023e-04 3.00598e-03 -4.80831e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.51523e+03 1.30654e+05 4.08009e+02 1.60841e+02 1.29060e+05 Pressure (bar) 9.22765e+05 Step Time 3 3.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.73261e+02 1.45350e+02 1.37036e-02 4.30045e-02 -4.80169e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.51449e+03 4.19326e+04 4.08207e+02 1.60756e+02 4.05010e+04 Pressure (bar) 3.04203e+05 Step Time 4 4.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.85245e+02 2.34571e+02 2.08109e-01 2.48318e-01 -4.80469e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.51574e+03 1.07345e+04 4.30131e+02 1.61159e+02 9.82547e+03 Pressure (bar) 8.50413e+04 Step Time 5 5.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.46718e+03 3.37335e+02 9.79153e-01 9.78017e-01 -4.80235e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.51709e+03 2.92664e+03 4.59238e+02 1.61757e+02 2.83222e+03 Pressure (bar) 2.83458e+04 Step Time 6 6.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.92468e+03 4.27667e+02 5.44750e+00 5.82493e+00 -4.78675e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.51801e+03 4.02160e+02 4.96009e+02 1.61321e+02 9.00312e+02 Pressure (bar) 6.75085e+03 Step Time 7 7.00000 Step Time 8 8.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.67604e+02 2.59153e+02 6.77886e+00 5.99452e+00 -4.77921e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.51498e+03 9.32220e+02 4.94729e+02 1.58897e+02 -2.94381e+02 Pressure (bar) 1.17186e+04 Step Time 9 9.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.86871e+02 2.96926e+02 1.15319e+01 1.13428e+01 -4.74876e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.51433e+03 2.46240e+02 5.12672e+02 1.60749e+02 -6.92742e+02 Pressure (bar) 4.30033e+03 Step Time 10 10.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.71574e+01 2.18218e+02 1.35686e+01 1.11981e+01 -4.74939e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.51196e+03 5.93822e+02 5.04512e+02 1.56710e+02 -9.21524e+02 Pressure (bar) 8.35291e+03 Step Time 11 11.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.61630e+02 2.50019e+02 1.70038e+01 1.65992e+01 -4.73147e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.51200e+03 8.44299e+01 5.16101e+02 1.60279e+02 -1.11067e+03 Pressure (bar) 2.89993e+03 Step Time 12 12.00000 Step Time 13 13.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.16003e+01 2.08538e+02 1.72545e+01 1.51931e+01 -4.74538e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.51202e+03 1.49462e+02 5.10096e+02 1.56844e+02 -1.39778e+03 Pressure (bar) 4.53359e+03 Step Time 14 14.00000 Step Time 15 15.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.07067e+02 1.73965e+02 1.87808e+01 1.68099e+01 -4.72886e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50882e+03 5.21843e+01 5.08996e+02 1.58231e+02 -1.47751e+03 Pressure (bar) 3.33592e+03 Step Time 16 16.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.71247e+01 1.75051e+02 1.86925e+01 1.60815e+01 -4.74535e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.51099e+03 4.64800e+01 5.07902e+02 1.55087e+02 -1.53932e+03 Pressure (bar) 3.72439e+03 Step Time 17 17.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.29218e+02 1.46820e+02 2.00713e+01 1.75764e+01 -4.72113e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50636e+03 -1.78494e+01 5.05323e+02 1.57525e+02 -1.55240e+03 Pressure (bar) 2.61012e+03 Step Time 18 18.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.65830e+01 1.55548e+02 1.92564e+01 1.63864e+01 -4.74829e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.51047e+03 -2.02719e+01 5.06153e+02 1.53558e+02 -1.59801e+03 Pressure (bar) 3.19773e+03 Step Time 19 19.00000 Step Time 20 20.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.48199e+01 1.24325e+02 1.98885e+01 1.69977e+01 -4.73043e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50722e+03 -4.43286e+01 5.03884e+02 1.55156e+02 -1.70121e+03 Pressure (bar) 2.74584e+03 Step Time 21 21.00000 Step Time 22 22.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.69404e+01 1.18551e+02 1.95675e+01 1.65704e+01 -4.73857e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50803e+03 -7.03509e+01 5.03258e+02 1.53369e+02 -1.73486e+03 Pressure (bar) 2.70910e+03 Step Time 23 23.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.90812e+01 1.03276e+02 2.00261e+01 1.69074e+01 -4.72387e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50541e+03 -8.88585e+01 5.00550e+02 1.54178e+02 -1.76497e+03 Pressure (bar) 2.31370e+03 Step Time 24 24.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.49546e+01 1.05986e+02 1.94498e+01 1.63343e+01 -4.73710e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50719e+03 -1.03539e+02 5.00861e+02 1.52106e+02 -1.77577e+03 Pressure (bar) 2.45135e+03 Step Time 25 25.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.55264e+01 9.09832e+01 2.00724e+01 1.68439e+01 -4.71638e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50369e+03 -1.20679e+02 4.97364e+02 1.53444e+02 -1.79485e+03 Pressure (bar) 1.94795e+03 Step Time 26 26.00000 Step Time 27 27.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.94995e+01 8.81796e+01 1.95918e+01 1.63926e+01 -4.72667e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50518e+03 -1.25297e+02 4.98050e+02 1.52069e+02 -1.84142e+03 Pressure (bar) 2.15848e+03 Step Time 28 28.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.32538e+01 7.31137e+01 1.96847e+01 1.64154e+01 -4.70361e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50088e+03 -1.73319e+02 4.90854e+02 1.51383e+02 -1.85419e+03 Pressure (bar) 1.35948e+03 Step Time 29 29.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.83269e+01 6.94702e+01 1.90111e+01 1.58233e+01 -4.71919e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50319e+03 -1.76061e+02 4.92129e+02 1.49504e+02 -1.91971e+03 Pressure (bar) 1.71934e+03 Step Time 30 30.00000 Step Time 31 31.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.05085e+01 6.40195e+01 1.91682e+01 1.59802e+01 -4.70727e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50119e+03 -1.87151e+02 4.89414e+02 1.49849e+02 -1.92411e+03 Pressure (bar) 1.43921e+03 Step Time 32 32.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.21786e+01 6.64577e+01 1.86616e+01 1.55670e+01 -4.71786e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50272e+03 -1.91535e+02 4.89721e+02 1.48351e+02 -1.93804e+03 Pressure (bar) 1.61525e+03 Step Time 33 33.00000 Step Time 34 34.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.55323e+01 6.06531e+01 1.87970e+01 1.56928e+01 -4.70980e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50142e+03 -1.96619e+02 4.88140e+02 1.48733e+02 -1.95520e+03 Pressure (bar) 1.45109e+03 Step Time 35 35.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.52749e+01 6.29145e+01 1.82495e+01 1.52967e+01 -4.71521e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50203e+03 -2.08553e+02 4.86469e+02 1.47019e+02 -1.96007e+03 Pressure (bar) 1.46338e+03 Step Time 36 36.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.94700e+01 5.61408e+01 1.84745e+01 1.55073e+01 -4.70386e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50023e+03 -2.13980e+02 4.84389e+02 1.47650e+02 -1.97728e+03 Pressure (bar) 1.24019e+03 Step Time 37 37.00000 Step Time 38 38.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.34130e+01 5.69135e+01 1.81804e+01 1.52848e+01 -4.70924e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50098e+03 -2.16987e+02 4.84231e+02 1.46752e+02 -1.98791e+03 Pressure (bar) 1.32794e+03 Step Time 39 39.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.41621e+01 5.39047e+01 1.82128e+01 1.53748e+01 -4.69968e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49940e+03 -2.25912e+02 4.81391e+02 1.46760e+02 -1.99021e+03 Pressure (bar) 1.09059e+03 Step Time 40 40.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.50924e+01 5.52900e+01 1.78403e+01 1.50942e+01 -4.70799e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50060e+03 -2.28365e+02 4.81515e+02 1.45586e+02 -2.00325e+03 Pressure (bar) 1.23690e+03 Step Time 41 41.00000 Step Time 42 42.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.36402e+01 5.20704e+01 1.79127e+01 1.51809e+01 -4.70171e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49960e+03 -2.32155e+02 4.80035e+02 1.45781e+02 -2.01183e+03 Pressure (bar) 1.10590e+03 Step Time 43 43.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.70275e+01 5.41941e+01 1.75504e+01 1.49478e+01 -4.70681e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50026e+03 -2.37555e+02 4.79018e+02 1.44560e+02 -2.01523e+03 Pressure (bar) 1.15806e+03 Step Time 44 44.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.66126e+01 5.03416e+01 1.76888e+01 1.50941e+01 -4.69800e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49888e+03 -2.41615e+02 4.77152e+02 1.44946e+02 -2.02336e+03 Pressure (bar) 9.79449e+02 Step Time 45 45.00000 Step Time 46 46.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.12004e+01 5.07878e+01 1.74755e+01 1.49456e+01 -4.70229e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49949e+03 -2.43408e+02 4.76979e+02 1.44242e+02 -2.03197e+03 Pressure (bar) 1.05189e+03 Step Time 47 47.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.97769e+01 4.88730e+01 1.73890e+01 1.49788e+01 -4.69434e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49816e+03 -2.52205e+02 4.73601e+02 1.43819e+02 -2.03663e+03 Pressure (bar) 8.43213e+02 Step Time 48 48.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.17494e+01 4.95801e+01 1.71186e+01 1.47902e+01 -4.70094e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49911e+03 -2.53729e+02 4.73621e+02 1.42887e+02 -2.04779e+03 Pressure (bar) 9.62343e+02 Step Time 49 49.00000 Step Time 50 50.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.23895e+01 4.77329e+01 1.71438e+01 1.48472e+01 -4.69598e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49832e+03 -2.56878e+02 4.72141e+02 1.42916e+02 -2.05273e+03 Pressure (bar) 8.55463e+02 Step Time 51 51.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.27726e+01 4.91550e+01 1.68961e+01 1.47021e+01 -4.70037e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49892e+03 -2.59753e+02 4.71439e+02 1.41993e+02 -2.05642e+03 Pressure (bar) 9.12636e+02 Step Time 52 52.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.45804e+01 4.69503e+01 1.69717e+01 1.48018e+01 -4.69342e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49784e+03 -2.63009e+02 4.69677e+02 1.42179e+02 -2.06038e+03 Pressure (bar) 7.67721e+02 Step Time 53 53.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.53965e+01 4.92993e+01 1.66824e+01 1.46241e+01 -4.70039e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49882e+03 -2.65215e+02 4.69338e+02 1.41075e+02 -2.06233e+03 Pressure (bar) 8.72272e+02 Step Time 54 54.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.94118e+01 4.67123e+01 1.68352e+01 1.47855e+01 -4.69055e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49733e+03 -2.68553e+02 4.67230e+02 1.41515e+02 -2.06408e+03 Pressure (bar) 6.73077e+02 Step Time 55 55.00000 Step Time 56 56.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.83295e+00 4.64841e+01 1.66399e+01 1.46527e+01 -4.69586e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49809e+03 -2.69388e+02 4.67291e+02 1.40801e+02 -2.07647e+03 Pressure (bar) 7.72972e+02 Step Time 57 57.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.34792e+01 4.57831e+01 1.63400e+01 1.46595e+01 -4.68601e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49642e+03 -2.82665e+02 4.60529e+02 1.39256e+02 -2.08373e+03 Pressure (bar) 4.72552e+02 Step Time 58 58.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.05886e+01 4.55605e+01 1.60927e+01 1.44952e+01 -4.69431e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49761e+03 -2.83300e+02 4.60837e+02 1.38245e+02 -2.09979e+03 Pressure (bar) 6.39938e+02 Step Time 59 59.00000 Step Time 60 60.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.26221e+01 4.42897e+01 1.61288e+01 1.45601e+01 -4.68872e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49676e+03 -2.85684e+02 4.59181e+02 1.38295e+02 -2.10206e+03 Pressure (bar) 5.30845e+02 Step Time 61 61.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.22712e+01 4.58316e+01 1.59233e+01 1.44478e+01 -4.69472e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49761e+03 -2.87027e+02 4.58874e+02 1.37376e+02 -2.10461e+03 Pressure (bar) 6.22894e+02 Step Time 62 62.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.60544e+01 4.43158e+01 1.60176e+01 1.45543e+01 -4.68666e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49640e+03 -2.89412e+02 4.56952e+02 1.37656e+02 -2.10495e+03 Pressure (bar) 4.60811e+02 Step Time 63 63.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.62385e+01 4.67146e+01 1.57616e+01 1.44081e+01 -4.69570e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49769e+03 -2.90466e+02 4.56985e+02 1.36479e+02 -2.10626e+03 Pressure (bar) 6.05584e+02 Step Time 64 64.00000 Step Time 65 65.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.25788e+00 4.37376e+01 1.58368e+01 1.44745e+01 -4.68986e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49682e+03 -2.91710e+02 4.55844e+02 1.36771e+02 -2.11730e+03 Pressure (bar) 5.06053e+02 Step Time 66 66.00000 Step Time 67 67.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.08194e+01 4.46955e+01 1.56290e+01 1.43988e+01 -4.69273e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49718e+03 -2.94846e+02 4.54135e+02 1.35696e+02 -2.12135e+03 Pressure (bar) 5.24987e+02 Step Time 68 68.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.85600e+00 4.33069e+01 1.56671e+01 1.44471e+01 -4.68813e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49650e+03 -2.96213e+02 4.52937e+02 1.35806e+02 -2.12538e+03 Pressure (bar) 4.38294e+02 Step Time 69 69.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.23657e+01 4.49715e+01 1.54787e+01 1.43647e+01 -4.69307e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49717e+03 -2.98076e+02 4.52075e+02 1.34813e+02 -2.12588e+03 Pressure (bar) 5.02288e+02 Step Time 70 70.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.14752e+01 4.31209e+01 1.55525e+01 1.44392e+01 -4.68633e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49618e+03 -2.99589e+02 4.50567e+02 1.35079e+02 -2.13022e+03 Pressure (bar) 3.76832e+02 Step Time 71 71.00000 Step Time 72 72.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.90851e+00 4.34997e+01 1.54403e+01 1.43799e+01 -4.69015e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49672e+03 -3.00248e+02 4.50398e+02 1.34506e+02 -2.13452e+03 Pressure (bar) 4.39472e+02 Step Time 73 73.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.32435e+01 4.30504e+01 1.54164e+01 1.44238e+01 -4.68471e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49589e+03 -3.03204e+02 4.47901e+02 1.34211e+02 -2.13553e+03 Pressure (bar) 3.14170e+02 Step Time 74 74.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.48378e+00 4.35739e+01 1.52750e+01 1.43462e+01 -4.69040e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49669e+03 -3.03792e+02 4.47898e+02 1.33462e+02 -2.14114e+03 Pressure (bar) 4.11078e+02 Step Time 75 75.00000 Step Time 76 76.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.50790e+00 4.26727e+01 1.52931e+01 1.43807e+01 -4.68652e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49612e+03 -3.05025e+02 4.46693e+02 1.33479e+02 -2.14380e+03 Pressure (bar) 3.35080e+02 Step Time 77 77.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.77251e+00 4.35493e+01 1.51690e+01 1.43274e+01 -4.69033e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49664e+03 -3.06151e+02 4.46121e+02 1.32752e+02 -2.14579e+03 Pressure (bar) 3.88510e+02 Step Time 78 78.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.10260e+01 4.25772e+01 1.52059e+01 1.43790e+01 -4.68488e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49584e+03 -3.07599e+02 4.44582e+02 1.32842e+02 -2.14752e+03 Pressure (bar) 2.81827e+02 Step Time 79 79.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.05634e+01 4.37000e+01 1.50656e+01 1.43102e+01 -4.69061e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49665e+03 -3.08388e+02 4.44387e+02 1.32019e+02 -2.14968e+03 Pressure (bar) 3.71352e+02 Step Time 80 80.00000 Step Time 81 81.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.59261e+00 4.24627e+01 1.50965e+01 1.43433e+01 -4.68679e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49609e+03 -3.09193e+02 4.43451e+02 1.32135e+02 -2.15389e+03 Pressure (bar) 3.02641e+02 Step Time 82 82.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.06252e+01 4.35300e+01 1.49223e+01 1.42923e+01 -4.69021e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49653e+03 -3.11757e+02 4.41583e+02 1.30946e+02 -2.15708e+03 Pressure (bar) 3.30507e+02 Step Time 83 83.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.58894e+00 4.21872e+01 1.49692e+01 1.43402e+01 -4.68479e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49575e+03 -3.12765e+02 4.40299e+02 1.31129e+02 -2.16069e+03 Pressure (bar) 2.33351e+02 Step Time 84 84.00000 Step Time 85 85.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.38194e+00 4.25129e+01 1.48958e+01 1.43067e+01 -4.68768e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49615e+03 -3.13295e+02 4.40063e+02 1.30656e+02 -2.16332e+03 Pressure (bar) 2.78773e+02 Step Time 86 86.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.08301e+01 4.21145e+01 1.48709e+01 1.43383e+01 -4.68334e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49550e+03 -3.15469e+02 4.37767e+02 1.30303e+02 -2.16543e+03 Pressure (bar) 1.80617e+02 Step Time 87 87.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.44321e+00 4.24441e+01 1.47828e+01 1.42940e+01 -4.68760e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49610e+03 -3.15896e+02 4.37714e+02 1.29725e+02 -2.16928e+03 Pressure (bar) 2.51576e+02 Step Time 88 88.00000 Step Time 89 89.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.86737e+00 4.19378e+01 1.47822e+01 1.43161e+01 -4.68465e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49567e+03 -3.16966e+02 4.36474e+02 1.29613e+02 -2.17133e+03 Pressure (bar) 1.91213e+02 Step Time 90 90.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.52366e+00 4.24096e+01 1.47072e+01 1.42865e+01 -4.68758e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49607e+03 -3.17650e+02 4.36058e+02 1.29065e+02 -2.17336e+03 Pressure (bar) 2.33765e+02 Step Time 91 91.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.72771e+00 4.18492e+01 1.47183e+01 1.43200e+01 -4.68343e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49547e+03 -3.18878e+02 4.34524e+02 1.28992e+02 -2.17490e+03 Pressure (bar) 1.50091e+02 Step Time 92 92.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.79661e+00 4.24535e+01 1.46307e+01 1.42801e+01 -4.68779e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49607e+03 -3.19415e+02 4.34348e+02 1.28356e+02 -2.17731e+03 Pressure (bar) 2.18741e+02 Step Time 93 93.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.13683e+01 4.18866e+01 1.46640e+01 1.43299e+01 -4.68196e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49523e+03 -3.20721e+02 4.32546e+02 1.28397e+02 -2.17744e+03 Pressure (bar) 1.03997e+02 Step Time 94 94.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.51269e+00 4.26444e+01 1.45549e+01 1.42753e+01 -4.68836e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49613e+03 -3.21148e+02 4.32635e+02 1.27602e+02 -2.18074e+03 Pressure (bar) 2.08740e+02 Step Time 95 95.00000 Step Time 96 96.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.44467e+00 4.16671e+01 1.45854e+01 1.43075e+01 -4.68425e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49554e+03 -3.21820e+02 4.31594e+02 1.27719e+02 -2.18373e+03 Pressure (bar) 1.34756e+02 Step Time 97 97.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.00047e+01 4.27234e+01 1.44816e+01 1.42739e+01 -4.68859e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49614e+03 -3.22957e+02 4.30749e+02 1.26823e+02 -2.18473e+03 Pressure (bar) 1.91935e+02 Step Time 98 98.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.45845e+00 4.15586e+01 1.45309e+01 1.43213e+01 -4.68271e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49530e+03 -3.23763e+02 4.29379e+02 1.27039e+02 -2.18746e+03 Pressure (bar) 8.66302e+01 Step Time 99 99.00000 Step Time 100 100.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.02488e+00 4.18210e+01 1.44726e+01 1.42946e+01 -4.68600e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49576e+03 -3.24108e+02 4.29280e+02 1.26571e+02 -2.19009e+03 Pressure (bar) 1.39661e+02 Step Time 101 101.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.07206e+01 4.15319e+01 1.44621e+01 1.43361e+01 -4.68134e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49507e+03 -3.26053e+02 4.26686e+02 1.26154e+02 -2.19192e+03 Pressure (bar) 3.48186e+01 Step Time 102 102.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.10979e+00 4.17880e+01 1.43889e+01 1.42993e+01 -4.68615e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49575e+03 -3.26340e+02 4.26776e+02 1.25560e+02 -2.19585e+03 Pressure (bar) 1.16434e+02 Step Time 103 103.00000 Step Time 104 104.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.62990e+00 4.13322e+01 1.43987e+01 1.43264e+01 -4.68295e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49529e+03 -3.27207e+02 4.25481e+02 1.25462e+02 -2.19755e+03 Pressure (bar) 5.32818e+01 Step Time 105 105.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.24094e+00 4.17950e+01 1.43401e+01 1.43040e+01 -4.68636e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49576e+03 -3.27685e+02 4.25210e+02 1.24913e+02 -2.19933e+03 Pressure (bar) 1.04803e+02 Step Time 106 106.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.47625e+00 4.12754e+01 1.43647e+01 1.43431e+01 -4.68182e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49511e+03 -3.28636e+02 4.23654e+02 1.24891e+02 -2.20042e+03 Pressure (bar) 1.64589e+01 Step Time 107 107.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.60275e+00 4.18873e+01 1.42921e+01 1.43105e+01 -4.68683e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49581e+03 -3.29027e+02 4.23620e+02 1.24225e+02 -2.20259e+03 Pressure (bar) 9.63192e+01 Step Time 108 108.00000 Step Time 109 109.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.00316e+00 4.12232e+01 1.43143e+01 1.43361e+01 -4.68361e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49535e+03 -3.29524e+02 4.22713e+02 1.24285e+02 -2.20468e+03 Pressure (bar) 3.78943e+01 Step Time 110 110.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.82799e+00 4.18953e+01 1.42452e+01 1.43223e+01 -4.68704e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49582e+03 -3.30512e+02 4.21771e+02 1.23471e+02 -2.20649e+03 Pressure (bar) 8.08106e+01 Step Time 111 111.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.54684e+00 4.10787e+01 1.42811e+01 1.43598e+01 -4.68240e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49517e+03 -3.31118e+02 4.20571e+02 1.23601e+02 -2.20853e+03 Pressure (bar) -2.46937e+00 Step Time 112 112.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.43732e+00 4.20459e+01 1.42072e+01 1.43333e+01 -4.68762e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49589e+03 -3.31709e+02 4.20270e+02 1.22807e+02 -2.20919e+03 Pressure (bar) 7.51728e+01 Step Time 113 113.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.77284e+00 4.10531e+01 1.42642e+01 1.43869e+01 -4.68096e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49495e+03 -3.32407e+02 4.18732e+02 1.23069e+02 -2.21076e+03 Pressure (bar) -4.42079e+01 Step Time 114 114.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.07581e+01 4.24037e+01 1.41717e+01 1.43453e+01 -4.68864e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49602e+03 -3.32827e+02 4.18867e+02 1.22128e+02 -2.21086e+03 Pressure (bar) 7.59155e+01 Step Time 115 115.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.23428e+01 4.12496e+01 1.42604e+01 1.44220e+01 -4.67907e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49467e+03 -3.33610e+02 4.16908e+02 1.22609e+02 -2.21117e+03 Pressure (bar) -9.49666e+01 Step Time 116 116.00000 Step Time 117 117.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.68488e+00 4.11041e+01 1.41945e+01 1.43856e+01 -4.68468e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49546e+03 -3.33757e+02 4.17234e+02 1.22000e+02 -2.21730e+03 Pressure (bar) 2.70803e+00 Step Time 118 118.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.60577e+01 4.15006e+01 1.42032e+01 1.45192e+01 -4.67664e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49429e+03 -3.37741e+02 4.10687e+02 1.20536e+02 -2.21921e+03 Pressure (bar) -2.13762e+02 Step Time 119 119.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.67496e+00 4.08984e+01 1.41179e+01 1.44688e+01 -4.68496e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49546e+03 -3.37823e+02 4.11386e+02 1.19700e+02 -2.22972e+03 Pressure (bar) -5.60496e+01 Step Time 120 120.00000 Step Time 121 121.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.04131e+01 4.06125e+01 1.41575e+01 1.45339e+01 -4.67962e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49470e+03 -3.39015e+02 4.09029e+02 1.19467e+02 -2.23018e+03 Pressure (bar) -1.46249e+02 Step Time 122 122.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.89620e+00 4.09217e+01 1.40985e+01 1.45048e+01 -4.68572e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49555e+03 -3.39197e+02 4.09328e+02 1.18792e+02 -2.23390e+03 Pressure (bar) -5.07095e+01 Step Time 123 123.00000 Step Time 124 124.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.18019e+00 4.04031e+01 1.41303e+01 1.45420e+01 -4.68191e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49502e+03 -3.39710e+02 4.08118e+02 1.18831e+02 -2.23520e+03 Pressure (bar) -1.25546e+02 Step Time 125 125.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.17605e+00 4.09804e+01 1.40889e+01 1.45306e+01 -4.68630e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49563e+03 -3.40066e+02 4.07968e+02 1.18201e+02 -2.23644e+03 Pressure (bar) -5.89008e+01 Step Time 126 126.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.01083e+00 4.03416e+01 1.41374e+01 1.45808e+01 -4.68080e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49486e+03 -3.40634e+02 4.06482e+02 1.18351e+02 -2.23727e+03 Pressure (bar) -1.59831e+02 Step Time 127 127.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.80911e+00 4.11537e+01 1.40806e+01 1.45582e+01 -4.68724e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49576e+03 -3.40918e+02 4.06645e+02 1.17574e+02 -2.23854e+03 Pressure (bar) -5.77782e+01 Step Time 128 128.00000 Step Time 129 129.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.56293e+00 4.03161e+01 1.41150e+01 1.45901e+01 -4.68326e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49520e+03 -3.41226e+02 4.05731e+02 1.17742e+02 -2.24105e+03 Pressure (bar) -1.26372e+02 Step Time 130 130.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.17922e+00 4.11563e+01 1.40796e+01 1.46134e+01 -4.68781e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49583e+03 -3.42325e+02 4.04293e+02 1.16607e+02 -2.24291e+03 Pressure (bar) -7.36345e+01 Step Time 131 131.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.06344e+00 4.00963e+01 1.41311e+01 1.46595e+01 -4.68200e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49501e+03 -3.42706e+02 4.03039e+02 1.16885e+02 -2.24553e+03 Pressure (bar) -1.72594e+02 Step Time 132 132.00000 Step Time 133 133.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.59623e+00 4.04297e+01 1.41041e+01 1.46535e+01 -4.68543e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49549e+03 -3.42950e+02 4.02954e+02 1.16404e+02 -2.24699e+03 Pressure (bar) -1.19013e+02 Step Time 134 134.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.68516e+00 4.00088e+01 1.41463e+01 1.47067e+01 -4.68112e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49489e+03 -3.43600e+02 4.01342e+02 1.16360e+02 -2.24792e+03 Pressure (bar) -2.02643e+02 Step Time 135 135.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.81534e+00 4.04651e+01 1.41076e+01 1.46928e+01 -4.68615e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49559e+03 -3.43812e+02 4.01471e+02 1.15751e+02 -2.24978e+03 Pressure (bar) -1.22077e+02 Step Time 136 136.00000 Step Time 137 137.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.59452e+00 3.99661e+01 1.41368e+01 1.47245e+01 -4.68304e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49515e+03 -3.44136e+02 4.00555e+02 1.15812e+02 -2.25118e+03 Pressure (bar) -1.78497e+02 Step Time 138 138.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.00385e+00 4.04684e+01 1.41151e+01 1.47331e+01 -4.68666e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49566e+03 -3.44608e+02 4.00049e+02 1.15149e+02 -2.25243e+03 Pressure (bar) -1.28009e+02 Step Time 139 139.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.00769e+00 3.98258e+01 1.41577e+01 1.47763e+01 -4.68215e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49503e+03 -3.44995e+02 3.98854e+02 1.15290e+02 -2.25379e+03 Pressure (bar) -2.09015e+02 Step Time 140 140.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.44325e+00 4.05673e+01 1.41228e+01 1.47714e+01 -4.68749e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49577e+03 -3.45324e+02 3.98779e+02 1.14567e+02 -2.25453e+03 Pressure (bar) -1.27765e+02 Step Time 141 141.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.92218e+00 3.97577e+01 1.41838e+01 1.48292e+01 -4.68094e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49485e+03 -3.45764e+02 3.97249e+02 1.14851e+02 -2.25550e+03 Pressure (bar) -2.44283e+02 Step Time 142 142.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.39853e+00 4.08250e+01 1.41308e+01 1.48104e+01 -4.68875e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49594e+03 -3.46011e+02 3.97577e+02 1.13956e+02 -2.25595e+03 Pressure (bar) -1.21079e+02 Step Time 143 143.00000 Step Time 144 144.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.37107e+00 3.97494e+01 1.41725e+01 1.48469e+01 -4.68399e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49528e+03 -3.46258e+02 3.96599e+02 1.14209e+02 -2.25927e+03 Pressure (bar) -2.00963e+02 Step Time 145 145.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.83125e+00 4.07417e+01 1.41778e+01 1.49332e+01 -4.68961e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49606e+03 -3.47834e+02 3.94015e+02 1.12528e+02 -2.26236e+03 Pressure (bar) -1.48450e+02 Step Time 146 146.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.93234e+00 3.93957e+01 1.42400e+01 1.49868e+01 -4.68256e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49508e+03 -3.48144e+02 3.92633e+02 1.12931e+02 -2.26578e+03 Pressure (bar) -2.63745e+02 Step Time 147 147.00000 Step Time 148 148.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.61711e+00 3.98243e+01 1.42176e+01 1.49856e+01 -4.68681e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49567e+03 -3.48359e+02 3.92638e+02 1.12375e+02 -2.26706e+03 Pressure (bar) -1.95871e+02 Step Time 149 149.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.63373e+00 3.93079e+01 1.42734e+01 1.50454e+01 -4.68164e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49495e+03 -3.48822e+02 3.91100e+02 1.12489e+02 -2.26760e+03 Pressure (bar) -2.91611e+02 Step Time 150 150.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.01528e+00 3.99161e+01 1.42375e+01 1.50349e+01 -4.68785e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49581e+03 -3.49003e+02 3.91376e+02 1.11779e+02 -2.26915e+03 Pressure (bar) -1.92360e+02 Step Time 151 151.00000 Step Time 152 152.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.39652e+00 3.92696e+01 1.42741e+01 1.50706e+01 -4.68407e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49529e+03 -3.49245e+02 3.90452e+02 1.11932e+02 -2.27082e+03 Pressure (bar) -2.58482e+02 Step Time 153 153.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.33194e+00 3.99297e+01 1.42673e+01 1.50988e+01 -4.68861e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49592e+03 -3.49767e+02 3.89796e+02 1.11104e+02 -2.27185e+03 Pressure (bar) -1.97101e+02 Step Time 154 154.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.84352e+00 3.90864e+01 1.43196e+01 1.51477e+01 -4.68310e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49515e+03 -3.50062e+02 3.88549e+02 1.11369e+02 -2.27358e+03 Pressure (bar) -2.92891e+02 Step Time 155 155.00000 Step Time 156 156.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.29251e+00 3.93473e+01 1.43047e+01 1.51488e+01 -4.68643e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49562e+03 -3.50217e+02 3.88562e+02 1.10939e+02 -2.27493e+03 Pressure (bar) -2.40722e+02 Step Time 157 157.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.41414e+00 3.89644e+01 1.43646e+01 1.52234e+01 -4.68237e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49505e+03 -3.50825e+02 3.86745e+02 1.10814e+02 -2.27603e+03 Pressure (bar) -3.23139e+02 Step Time 158 158.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.40864e+00 3.93152e+01 1.43400e+01 1.52181e+01 -4.68725e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49573e+03 -3.50963e+02 3.86960e+02 1.10253e+02 -2.27789e+03 Pressure (bar) -2.44215e+02 Step Time 159 159.00000 Step Time 160 160.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.46026e+00 3.89034e+01 1.43759e+01 1.52582e+01 -4.68429e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49532e+03 -3.51247e+02 3.85982e+02 1.10288e+02 -2.27898e+03 Pressure (bar) -2.99287e+02 Step Time 161 161.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.53415e+00 3.92961e+01 1.43684e+01 1.52719e+01 -4.68787e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49582e+03 -3.51507e+02 3.85768e+02 1.09744e+02 -2.28003e+03 Pressure (bar) -2.46632e+02 Step Time 162 162.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.85662e+00 3.87677e+01 1.44171e+01 1.53231e+01 -4.68356e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49522e+03 -3.51834e+02 3.84524e+02 1.09862e+02 -2.28098e+03 Pressure (bar) -3.25655e+02 Step Time 163 163.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.83156e+00 3.93445e+01 1.43973e+01 1.53266e+01 -4.68879e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49595e+03 -3.52039e+02 3.84610e+02 1.09211e+02 -2.28195e+03 Pressure (bar) -2.44634e+02 Step Time 164 164.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.68953e+00 3.86861e+01 1.44625e+01 1.53907e+01 -4.68249e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49507e+03 -3.52400e+02 3.83050e+02 1.09478e+02 -2.28240e+03 Pressure (bar) -3.58000e+02 Step Time 165 165.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.50870e+00 3.95181e+01 1.44265e+01 1.53827e+01 -4.69013e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49614e+03 -3.52564e+02 3.83493e+02 1.08642e+02 -2.28342e+03 Pressure (bar) -2.36386e+02 Step Time 166 166.00000 Step Time 167 167.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.24695e+00 3.86519e+01 1.44690e+01 1.54215e+01 -4.68553e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49549e+03 -3.52760e+02 3.82512e+02 1.08889e+02 -2.28575e+03 Pressure (bar) -3.14817e+02 Step Time 168 168.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.00177e+00 3.95298e+01 1.44853e+01 1.54837e+01 -4.69120e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49629e+03 -3.53429e+02 3.81484e+02 1.07793e+02 -2.28663e+03 Pressure (bar) -2.42691e+02 Step Time 169 169.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.75687e+00 3.83975e+01 1.45461e+01 1.55377e+01 -4.68443e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49534e+03 -3.53674e+02 3.80119e+02 1.08190e+02 -2.28916e+03 Pressure (bar) -3.57227e+02 Step Time 170 170.00000 Step Time 171 171.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.33745e+00 3.87555e+01 1.45335e+01 1.55430e+01 -4.68857e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49592e+03 -3.53827e+02 3.80197e+02 1.07678e+02 -2.29039e+03 Pressure (bar) -2.92250e+02 Step Time 172 172.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.40149e+00 3.82905e+01 1.45976e+01 1.56129e+01 -4.68361e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49523e+03 -3.54229e+02 3.78613e+02 1.07770e+02 -2.29086e+03 Pressure (bar) -3.85730e+02 Step Time 173 173.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.61817e+00 3.87946e+01 1.45731e+01 1.56106e+01 -4.68966e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49608e+03 -3.54361e+02 3.78952e+02 1.07101e+02 -2.29248e+03 Pressure (bar) -2.88743e+02 Step Time 174 174.00000 Step Time 175 175.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.28996e+00 3.82410e+01 1.46125e+01 1.56501e+01 -4.68603e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49557e+03 -3.54563e+02 3.78018e+02 1.07246e+02 -2.29376e+03 Pressure (bar) -3.53237e+02 Step Time 176 176.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.86806e+00 3.87937e+01 1.46160e+01 1.56809e+01 -4.69050e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49620e+03 -3.54886e+02 3.77675e+02 1.06548e+02 -2.29459e+03 Pressure (bar) -2.89783e+02 Step Time 177 177.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.72017e+00 3.80701e+01 1.46703e+01 1.57331e+01 -4.68519e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49546e+03 -3.55131e+02 3.76428e+02 1.06804e+02 -2.29585e+03 Pressure (bar) -3.83308e+02 Step Time 178 178.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.42292e+00 3.89093e+01 1.46544e+01 1.57449e+01 -4.69170e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49637e+03 -3.55348e+02 3.76580e+02 1.06015e+02 -2.29608e+03 Pressure (bar) -2.83673e+02 Step Time 179 179.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.70372e+00 3.79841e+01 1.47281e+01 1.58123e+01 -4.68393e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49529e+03 -3.55632e+02 3.74937e+02 1.06455e+02 -2.29698e+03 Pressure (bar) -4.19541e+02 Step Time 180 180.00000 Step Time 181 181.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.08936e+00 3.81596e+01 1.47085e+01 1.58089e+01 -4.68867e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49595e+03 -3.55711e+02 3.75261e+02 1.05949e+02 -2.29937e+03 Pressure (bar) -3.41608e+02 Step Time 182 182.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.01889e+01 3.78494e+01 1.48529e+01 1.59921e+01 -4.68301e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49516e+03 -3.56758e+02 3.71713e+02 1.05477e+02 -2.30053e+03 Pressure (bar) -4.74206e+02 Step Time 183 183.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.15950e+00 3.79787e+01 1.48199e+01 1.59804e+01 -4.69007e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49615e+03 -3.56821e+02 3.72351e+02 1.04775e+02 -2.30459e+03 Pressure (bar) -3.53328e+02 Step Time 184 184.00000 Step Time 185 185.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.04375e+00 3.75544e+01 1.48872e+01 1.60563e+01 -4.68584e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49556e+03 -3.57194e+02 3.70804e+02 1.04795e+02 -2.30530e+03 Pressure (bar) -4.32740e+02 Step Time 186 186.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.31624e+00 3.79552e+01 1.48719e+01 1.60604e+01 -4.69108e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49629e+03 -3.57307e+02 3.71083e+02 1.04212e+02 -2.30679e+03 Pressure (bar) -3.49561e+02 Step Time 187 187.00000 Step Time 188 188.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.20697e+00 3.75106e+01 1.49115e+01 1.61018e+01 -4.68797e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49586e+03 -3.57493e+02 3.70186e+02 1.04312e+02 -2.30781e+03 Pressure (bar) -4.06560e+02 Step Time 189 189.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.46474e+00 3.79224e+01 1.49197e+01 1.61328e+01 -4.69186e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49641e+03 -3.57728e+02 3.69949e+02 1.03731e+02 -2.30871e+03 Pressure (bar) -3.50753e+02 Step Time 190 190.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.56564e+00 3.73442e+01 1.49730e+01 1.61863e+01 -4.68730e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49577e+03 -3.57950e+02 3.68766e+02 1.03922e+02 -2.30965e+03 Pressure (bar) -4.32933e+02 Step Time 191 191.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.80416e+00 3.79682e+01 1.49653e+01 1.62026e+01 -4.69295e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49656e+03 -3.58122e+02 3.68911e+02 1.03244e+02 -2.31028e+03 Pressure (bar) -3.46146e+02 Step Time 192 192.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.35485e+00 3.72368e+01 1.50354e+01 1.62695e+01 -4.68626e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49563e+03 -3.58374e+02 3.67377e+02 1.03593e+02 -2.31082e+03 Pressure (bar) -4.65154e+02 Step Time 193 193.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.55332e+00 3.81487e+01 1.50102e+01 1.62728e+01 -4.69449e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49678e+03 -3.58508e+02 3.67931e+02 1.02722e+02 -2.31134e+03 Pressure (bar) -3.34880e+02 Step Time 194 194.00000 Step Time 195 195.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.04658e+00 3.72202e+01 1.50553e+01 1.63132e+01 -4.68958e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49609e+03 -3.58649e+02 3.66934e+02 1.03018e+02 -2.31385e+03 Pressure (bar) -4.17819e+02 Step Time 196 196.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.04146e+00 3.80831e+01 1.51189e+01 1.64318e+01 -4.69590e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49698e+03 -3.59321e+02 3.65602e+02 1.01775e+02 -2.31495e+03 Pressure (bar) -3.42906e+02 Step Time 197 197.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.43947e+00 3.68836e+01 1.51816e+01 1.64865e+01 -4.68888e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49600e+03 -3.59495e+02 3.64241e+02 1.02220e+02 -2.31774e+03 Pressure (bar) -4.60142e+02 Step Time 198 198.00000 Step Time 199 199.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.29423e+00 3.72878e+01 1.51790e+01 1.65033e+01 -4.69332e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49663e+03 -3.59630e+02 3.64336e+02 1.01683e+02 -2.31867e+03 Pressure (bar) -3.91108e+02 Step Time 200 200.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.81448e+00 3.67558e+01 1.52417e+01 1.65677e+01 -4.68845e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49595e+03 -3.59870e+02 3.63001e+02 1.01869e+02 -2.31926e+03 Pressure (bar) -4.80233e+02 Step Time 201 201.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.73243e+00 3.73782e+01 1.52294e+01 1.65792e+01 -4.69475e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49683e+03 -3.59999e+02 3.63332e+02 1.01174e+02 -2.32010e+03 Pressure (bar) -3.81532e+02 Step Time 202 202.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.56372e+00 3.66687e+01 1.53054e+01 1.66517e+01 -4.68767e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49584e+03 -3.60240e+02 3.61716e+02 1.01553e+02 -2.32031e+03 Pressure (bar) -5.07817e+02 Step Time 203 203.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.67677e+00 3.76243e+01 1.52782e+01 1.66544e+01 -4.69661e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49709e+03 -3.60355e+02 3.62406e+02 1.00638e+02 -2.32087e+03 Pressure (bar) -3.65498e+02 Step Time 204 204.00000 Step Time 205 205.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.98822e+00 3.66400e+01 1.53250e+01 1.66957e+01 -4.69149e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49638e+03 -3.60481e+02 3.61389e+02 1.00957e+02 -2.32356e+03 Pressure (bar) -4.51742e+02 Step Time 206 206.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.38082e+00 3.75838e+01 1.54127e+01 1.68468e+01 -4.69844e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49736e+03 -3.61198e+02 3.59836e+02 9.95839e+01 -2.32461e+03 Pressure (bar) -3.72328e+02 Step Time 207 207.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.29361e+00 3.62631e+01 1.54768e+01 1.69015e+01 -4.69115e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49634e+03 -3.61349e+02 3.58463e+02 1.00061e+02 -2.32792e+03 Pressure (bar) -4.92627e+02 Step Time 208 208.00000 Step Time 209 209.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.38196e+00 3.67187e+01 1.54793e+01 1.69254e+01 -4.69581e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49699e+03 -3.61495e+02 3.58529e+02 9.94926e+01 -2.32866e+03 Pressure (bar) -4.20750e+02 Step Time 210 210.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.65265e+00 3.61242e+01 1.55412e+01 1.69868e+01 -4.69073e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49629e+03 -3.61689e+02 3.57253e+02 9.97298e+01 -2.32938e+03 Pressure (bar) -5.12378e+02 Step Time 211 211.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.90668e+00 3.68298e+01 1.55323e+01 1.70037e+01 -4.69731e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49721e+03 -3.61822e+02 3.57588e+02 9.90061e+01 -2.32986e+03 Pressure (bar) -4.10069e+02 Step Time 212 212.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.39408e+00 3.60268e+01 1.56095e+01 1.70752e+01 -4.68992e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49618e+03 -3.62026e+02 3.55990e+02 9.94328e+01 -2.33037e+03 Pressure (bar) -5.40477e+02 Step Time 213 213.00000 Step Time 214 214.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.90729e+00 3.61843e+01 1.55959e+01 1.70774e+01 -4.69460e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49683e+03 -3.62084e+02 3.56357e+02 9.89569e+01 -2.33253e+03 Pressure (bar) -4.63848e+02 Step Time 215 215.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.82765e+00 3.57498e+01 1.57682e+01 1.72909e+01 -4.69041e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49626e+03 -3.62846e+02 3.53140e+02 9.84803e+01 -2.33454e+03 Pressure (bar) -5.71742e+02 Step Time 216 216.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.12669e+00 3.60657e+01 1.57465e+01 1.72907e+01 -4.69708e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49719e+03 -3.62910e+02 3.53730e+02 9.78249e+01 -2.33701e+03 Pressure (bar) -4.60097e+02 Step Time 217 217.00000 Step Time 218 218.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.25830e+00 3.56041e+01 1.58000e+01 1.73464e+01 -4.69342e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49668e+03 -3.63077e+02 3.52680e+02 9.79549e+01 -2.33781e+03 Pressure (bar) -5.26304e+02 Step Time 219 219.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.40575e+00 3.60908e+01 1.58034e+01 1.73722e+01 -4.69834e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49737e+03 -3.63214e+02 3.52784e+02 9.73740e+01 -2.33845e+03 Pressure (bar) -4.51688e+02 Step Time 220 220.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.64497e+00 3.54651e+01 1.58683e+01 1.74354e+01 -4.69297e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49662e+03 -3.63387e+02 3.51489e+02 9.76423e+01 -2.33916e+03 Pressure (bar) -5.47892e+02 Step Time 221 221.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.99503e+00 3.62200e+01 1.58591e+01 1.74532e+01 -4.69994e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49760e+03 -3.63511e+02 3.51889e+02 9.69005e+01 -2.33949e+03 Pressure (bar) -4.39623e+02 Step Time 222 222.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.44834e+00 3.53724e+01 1.59404e+01 1.75273e+01 -4.69213e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49651e+03 -3.63694e+02 3.50246e+02 9.73661e+01 -2.34000e+03 Pressure (bar) -5.76931e+02 Step Time 223 223.00000 Step Time 224 224.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.87076e+00 3.55326e+01 1.59256e+01 1.75292e+01 -4.69708e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49720e+03 -3.63747e+02 3.50661e+02 9.68759e+01 -2.34225e+03 Pressure (bar) -4.95655e+02 Step Time 225 225.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.00613e+00 3.51268e+01 1.60950e+01 1.77339e+01 -4.69248e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49657e+03 -3.64387e+02 3.47657e+02 9.65337e+01 -2.34350e+03 Pressure (bar) -6.07522e+02 Step Time 226 226.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.11537e+00 3.54405e+01 1.60705e+01 1.77322e+01 -4.69957e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49756e+03 -3.64446e+02 3.48324e+02 9.58565e+01 -2.34617e+03 Pressure (bar) -4.88996e+02 Step Time 227 227.00000 Step Time 228 228.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.26800e+00 3.49589e+01 1.61272e+01 1.77903e+01 -4.69567e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49702e+03 -3.64599e+02 3.47245e+02 9.60097e+01 -2.34692e+03 Pressure (bar) -5.59621e+02 Step Time 229 229.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.43009e+00 3.54787e+01 1.61289e+01 1.78153e+01 -4.70091e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49776e+03 -3.64724e+02 3.47418e+02 9.54182e+01 -2.34749e+03 Pressure (bar) -4.79604e+02 Step Time 230 230.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.70526e+00 3.48245e+01 1.61980e+01 1.78814e+01 -4.69518e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49696e+03 -3.64883e+02 3.46076e+02 9.57172e+01 -2.34813e+03 Pressure (bar) -5.81999e+02 Step Time 231 231.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.09414e+00 3.56318e+01 1.61856e+01 1.78975e+01 -4.70262e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49800e+03 -3.64995e+02 3.46568e+02 9.49550e+01 -2.34836e+03 Pressure (bar) -4.65806e+02 Step Time 232 232.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.61467e+00 3.47453e+01 1.62726e+01 1.79754e+01 -4.69427e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49684e+03 -3.65163e+02 3.44849e+02 9.54626e+01 -2.34877e+03 Pressure (bar) -6.12399e+02 Step Time 233 233.00000 Step Time 234 234.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.83666e+00 3.48953e+01 1.62552e+01 1.79757e+01 -4.69957e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49758e+03 -3.65212e+02 3.45328e+02 9.49554e+01 -2.35124e+03 Pressure (bar) -5.25019e+02 Step Time 235 235.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.29166e+00 3.45110e+01 1.64341e+01 1.81890e+01 -4.69459e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49689e+03 -3.65810e+02 3.42276e+02 9.46581e+01 -2.35204e+03 Pressure (bar) -6.44260e+02 Step Time 236 236.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.11001e+00 3.48140e+01 1.64051e+01 1.81843e+01 -4.70222e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49796e+03 -3.65864e+02 3.43038e+02 9.39541e+01 -2.35502e+03 Pressure (bar) -5.16413e+02 Step Time 237 237.00000 Step Time 238 238.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.30956e+00 3.43098e+01 1.64657e+01 1.82452e+01 -4.69800e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49737e+03 -3.66007e+02 3.41915e+02 9.41311e+01 -2.35570e+03 Pressure (bar) -5.92352e+02 Step Time 239 239.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.46715e+00 3.48699e+01 1.64637e+01 1.82675e+01 -4.70365e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49816e+03 -3.66119e+02 3.42175e+02 9.35262e+01 -2.35622e+03 Pressure (bar) -5.05535e+02 Step Time 240 240.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.81923e+00 3.41847e+01 1.65378e+01 1.83371e+01 -4.69746e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49730e+03 -3.66266e+02 3.40765e+02 9.38594e+01 -2.35676e+03 Pressure (bar) -6.15826e+02 Step Time 241 241.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.22489e+00 3.50550e+01 1.65202e+01 1.83496e+01 -4.70548e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49842e+03 -3.66369e+02 3.41372e+02 9.30722e+01 -2.35690e+03 Pressure (bar) -4.89844e+02 Step Time 242 242.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.87649e+00 3.41273e+01 1.66141e+01 1.84322e+01 -4.69644e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49717e+03 -3.66524e+02 3.39551e+02 9.36272e+01 -2.35716e+03 Pressure (bar) -6.48093e+02 Step Time 243 243.00000 Step Time 244 244.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.80525e+00 3.42577e+01 1.65927e+01 1.84296e+01 -4.70217e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49797e+03 -3.66569e+02 3.40107e+02 9.30989e+01 -2.35995e+03 Pressure (bar) -5.53120e+02 Step Time 245 245.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.70190e+00 3.39036e+01 1.67854e+01 1.86572e+01 -4.69676e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49722e+03 -3.67151e+02 3.36906e+02 9.28207e+01 -2.36030e+03 Pressure (bar) -6.82128e+02 Step Time 246 246.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.11187e+00 3.41862e+01 1.67500e+01 1.86479e+01 -4.70503e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49838e+03 -3.67201e+02 3.37784e+02 9.20845e+01 -2.36372e+03 Pressure (bar) -5.42659e+02 Step Time 247 247.00000 Step Time 248 248.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.38685e+00 3.36574e+01 1.68149e+01 1.87119e+01 -4.70044e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49774e+03 -3.67334e+02 3.36600e+02 9.22874e+01 -2.36432e+03 Pressure (bar) -6.24985e+02 Step Time 249 249.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.52178e+00 3.42655e+01 1.68075e+01 1.87299e+01 -4.70656e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49860e+03 -3.67436e+02 3.36962e+02 9.16660e+01 -2.36479e+03 Pressure (bar) -5.29910e+02 Step Time 250 250.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.99522e+00 3.35467e+01 1.68875e+01 1.88034e+01 -4.69980e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49766e+03 -3.67574e+02 3.35467e+02 9.20371e+01 -2.36519e+03 Pressure (bar) -6.49940e+02 Step Time 251 251.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.39717e+00 3.44919e+01 1.68625e+01 1.88105e+01 -4.70854e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49888e+03 -3.67667e+02 3.36208e+02 9.12194e+01 -2.36526e+03 Pressure (bar) -5.11979e+02 Step Time 252 252.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.25189e+00 3.35208e+01 1.69647e+01 1.88985e+01 -4.69865e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49750e+03 -3.67810e+02 3.34259e+02 9.18294e+01 -2.36529e+03 Pressure (bar) -6.84632e+02 Step Time 253 253.00000 Step Time 254 254.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.77601e+00 3.36195e+01 1.69379e+01 1.88918e+01 -4.70490e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49837e+03 -3.67852e+02 3.34910e+02 9.12747e+01 -2.36852e+03 Pressure (bar) -5.80318e+02 Step Time 255 255.00000 Step Time 256 256.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.50749e+00 3.32432e+01 1.70418e+01 1.90135e+01 -4.70193e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49797e+03 -3.68146e+02 3.33192e+02 9.11349e+01 -2.36968e+03 Pressure (bar) -6.48432e+02 Step Time 257 257.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.89219e+00 3.35558e+01 1.70323e+01 1.90223e+01 -4.70656e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49861e+03 -3.68212e+02 3.33519e+02 9.06846e+01 -2.37083e+03 Pressure (bar) -5.74399e+02 Step Time 258 258.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.97147e+00 3.31209e+01 1.71201e+01 1.91139e+01 -4.70166e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49793e+03 -3.68403e+02 3.31984e+02 9.08226e+01 -2.37091e+03 Pressure (bar) -6.68143e+02 Step Time 259 259.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.22599e+00 3.36161e+01 1.70989e+01 1.91170e+01 -4.70830e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49886e+03 -3.68473e+02 3.32565e+02 9.02126e+01 -2.37221e+03 Pressure (bar) -5.61425e+02 Step Time 260 260.00000 Step Time 261 261.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.88882e+00 3.30873e+01 1.71466e+01 1.91619e+01 -4.70462e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49835e+03 -3.68556e+02 3.31689e+02 9.03925e+01 -2.37325e+03 Pressure (bar) -6.26692e+02 Step Time 262 262.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.58479e+00 3.36461e+01 1.71687e+01 1.92145e+01 -4.70974e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49907e+03 -3.68737e+02 3.31548e+02 8.97611e+01 -2.37359e+03 Pressure (bar) -5.54486e+02 Step Time 263 263.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.14421e+00 3.29037e+01 1.72310e+01 1.92703e+01 -4.70434e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49832e+03 -3.68829e+02 3.30386e+02 9.00577e+01 -2.37486e+03 Pressure (bar) -6.48359e+02 Step Time 264 264.00000 Step Time 265 265.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.82640e+00 3.31629e+01 1.72292e+01 1.92845e+01 -4.70791e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49882e+03 -3.68900e+02 3.30546e+02 8.96900e+01 -2.37569e+03 Pressure (bar) -5.93230e+02 Step Time 266 266.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.39797e+00 3.27689e+01 1.73030e+01 1.93632e+01 -4.70426e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49831e+03 -3.69064e+02 3.29275e+02 8.97550e+01 -2.37622e+03 Pressure (bar) -6.64537e+02 Step Time 267 267.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.02643e+00 3.31768e+01 1.72925e+01 1.93735e+01 -4.70936e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49903e+03 -3.69139e+02 3.29623e+02 8.92652e+01 -2.37712e+03 Pressure (bar) -5.84222e+02 Step Time 268 268.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.89422e+00 3.26604e+01 1.73732e+01 1.94523e+01 -4.70383e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49826e+03 -3.69283e+02 3.28183e+02 8.94983e+01 -2.37719e+03 Pressure (bar) -6.85836e+02 Step Time 269 269.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.50965e+00 3.32990e+01 1.73487e+01 1.94547e+01 -4.71113e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49928e+03 -3.69360e+02 3.28828e+02 8.88409e+01 -2.37807e+03 Pressure (bar) -5.69239e+02 Step Time 270 270.00000 Step Time 271 271.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.81036e+00 3.26574e+01 1.73964e+01 1.94973e+01 -4.70704e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49871e+03 -3.69428e+02 3.27939e+02 8.90604e+01 -2.37949e+03 Pressure (bar) -6.40104e+02 Step Time 272 272.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.00236e+00 3.33293e+01 1.74404e+01 1.95821e+01 -4.71286e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49953e+03 -3.69693e+02 3.27474e+02 8.82701e+01 -2.37984e+03 Pressure (bar) -5.63276e+02 Step Time 273 273.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.04724e+00 3.24204e+01 1.75049e+01 1.96371e+01 -4.70687e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49870e+03 -3.69771e+02 3.26264e+02 8.86147e+01 -2.38169e+03 Pressure (bar) -6.65290e+02 Step Time 274 274.00000 Step Time 275 275.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.92670e+00 3.27538e+01 1.75041e+01 1.96550e+01 -4.71083e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49925e+03 -3.69856e+02 3.26410e+02 8.82045e+01 -2.38237e+03 Pressure (bar) -6.04638e+02 Step Time 276 276.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.31035e+00 3.22940e+01 1.75697e+01 1.97201e+01 -4.70666e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49867e+03 -3.69974e+02 3.25249e+02 8.83567e+01 -2.38285e+03 Pressure (bar) -6.81746e+02 Step Time 277 277.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.23003e+00 3.28159e+01 1.75577e+01 1.97315e+01 -4.71230e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49946e+03 -3.70060e+02 3.25624e+02 8.78227e+01 -2.38345e+03 Pressure (bar) -5.93721e+02 Step Time 278 278.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.84130e+00 3.21899e+01 1.76369e+01 1.98045e+01 -4.70611e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49860e+03 -3.70175e+02 3.24188e+02 8.81270e+01 -2.38369e+03 Pressure (bar) -7.04561e+02 Step Time 279 279.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.90162e+00 3.30022e+01 1.76076e+01 1.98052e+01 -4.71417e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49973e+03 -3.70258e+02 3.24914e+02 8.74183e+01 -2.38405e+03 Pressure (bar) -5.76474e+02 Step Time 280 280.00000 Step Time 281 281.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.74972e+00 3.22202e+01 1.76569e+01 1.98471e+01 -4.70962e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49909e+03 -3.70316e+02 3.23988e+02 8.76739e+01 -2.38599e+03 Pressure (bar) -6.53910e+02 Step Time 282 282.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.56535e+00 3.29862e+01 1.77558e+01 2.00092e+01 -4.71652e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50007e+03 -3.70777e+02 3.22660e+02 8.65443e+01 -2.38705e+03 Pressure (bar) -5.75671e+02 Step Time 283 283.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.96932e+00 3.18680e+01 1.78243e+01 2.00651e+01 -4.70982e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49914e+03 -3.70844e+02 3.21376e+02 8.69360e+01 -2.38965e+03 Pressure (bar) -6.86727e+02 Step Time 284 284.00000 Step Time 285 285.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.08535e+00 3.22924e+01 1.78240e+01 2.00865e+01 -4.71426e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49976e+03 -3.70945e+02 3.21507e+02 8.64763e+01 -2.39015e+03 Pressure (bar) -6.18276e+02 Step Time 286 286.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.24283e+00 3.17388e+01 1.78875e+01 2.01455e+01 -4.70952e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49910e+03 -3.71036e+02 3.20359e+02 8.66902e+01 -2.39078e+03 Pressure (bar) -7.03276e+02 Step Time 287 287.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.52444e+00 3.24046e+01 1.78720e+01 2.01564e+01 -4.71582e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49999e+03 -3.71132e+02 3.20779e+02 8.61074e+01 -2.39099e+03 Pressure (bar) -6.05525e+02 Step Time 288 288.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.82305e+00 3.16366e+01 1.79534e+01 2.02274e+01 -4.70884e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49901e+03 -3.71226e+02 3.19288e+02 8.64752e+01 -2.39154e+03 Pressure (bar) -7.28091e+02 Step Time 289 289.00000 Step Time 290 290.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.71069e+00 3.18501e+01 1.79341e+01 2.02244e+01 -4.71334e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49964e+03 -3.71271e+02 3.19708e+02 8.60908e+01 -2.39311e+03 Pressure (bar) -6.54762e+02 Step Time 291 291.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.33790e+00 3.14724e+01 1.80686e+01 2.03773e+01 -4.70899e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49904e+03 -3.71590e+02 3.17415e+02 8.59507e+01 -2.39372e+03 Pressure (bar) -7.52247e+02 Step Time 292 292.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.89483e+00 3.18320e+01 1.80356e+01 2.03668e+01 -4.71553e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49996e+03 -3.71644e+02 3.18102e+02 8.54157e+01 -2.39567e+03 Pressure (bar) -6.43981e+02 Step Time 293 293.00000 Step Time 294 294.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.03299e+00 3.13996e+01 1.80899e+01 2.04193e+01 -4.71193e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49946e+03 -3.71730e+02 3.17125e+02 8.55460e+01 -2.39629e+03 Pressure (bar) -7.09371e+02 Step Time 295 295.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.14421e+00 3.18850e+01 1.80822e+01 2.04339e+01 -4.71684e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50015e+03 -3.71824e+02 3.17358e+02 8.50720e+01 -2.39671e+03 Pressure (bar) -6.34031e+02 Step Time 296 296.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.38071e+00 3.12836e+01 1.81505e+01 2.04957e+01 -4.71150e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49940e+03 -3.71910e+02 3.16114e+02 8.53195e+01 -2.39728e+03 Pressure (bar) -7.28947e+02 Step Time 297 297.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.67658e+00 3.20384e+01 1.81257e+01 2.04986e+01 -4.71850e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50038e+03 -3.72000e+02 3.16671e+02 8.47079e+01 -2.39739e+03 Pressure (bar) -6.19078e+02 Step Time 298 298.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.10991e+00 3.12039e+01 1.82145e+01 2.05743e+01 -4.71065e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49929e+03 -3.72088e+02 3.15042e+02 8.51240e+01 -2.39782e+03 Pressure (bar) -7.56264e+02 Step Time 299 299.00000 Step Time 300 300.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.69899e+00 3.14154e+01 1.81888e+01 2.05660e+01 -4.71566e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49999e+03 -3.72132e+02 3.15557e+02 8.47163e+01 -2.39970e+03 Pressure (bar) -6.73644e+02 Step Time 301 301.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.77246e+00 3.10592e+01 1.83316e+01 2.07263e+01 -4.71071e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49931e+03 -3.72458e+02 3.13058e+02 8.45853e+01 -2.39994e+03 Pressure (bar) -7.83215e+02 Step Time 302 302.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.91568e+00 3.14222e+01 1.82893e+01 2.07084e+01 -4.71802e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50033e+03 -3.72510e+02 3.13884e+02 8.40143e+01 -2.40233e+03 Pressure (bar) -6.60996e+02 Step Time 303 303.00000 Step Time 304 304.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.13054e+00 3.09536e+01 1.83475e+01 2.07631e+01 -4.71394e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49976e+03 -3.72593e+02 3.12824e+02 8.41694e+01 -2.40288e+03 Pressure (bar) -7.34247e+02 Step Time 305 305.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.21775e+00 3.15054e+01 1.83312e+01 2.07699e+01 -4.71941e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50053e+03 -3.72680e+02 3.13178e+02 8.36768e+01 -2.40325e+03 Pressure (bar) -6.49061e+02 Step Time 306 306.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.57615e+00 3.08530e+01 1.84053e+01 2.08353e+01 -4.71338e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49969e+03 -3.72761e+02 3.11819e+02 8.39613e+01 -2.40371e+03 Pressure (bar) -7.55747e+02 Step Time 307 307.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.86864e+00 3.17079e+01 1.83697e+01 2.08290e+01 -4.72119e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50079e+03 -3.72848e+02 3.12536e+02 8.33167e+01 -2.40373e+03 Pressure (bar) -6.31615e+02 Step Time 308 308.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.50483e+00 3.08039e+01 1.84674e+01 2.09103e+01 -4.71233e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49955e+03 -3.72928e+02 3.10742e+02 8.37870e+01 -2.40397e+03 Pressure (bar) -7.85972e+02 Step Time 309 309.00000 Step Time 310 310.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.68743e+00 3.10013e+01 1.84341e+01 2.08958e+01 -4.71795e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50034e+03 -3.72972e+02 3.11369e+02 8.33512e+01 -2.40629e+03 Pressure (bar) -6.92454e+02 Step Time 311 311.00000 Step Time 312 312.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.24791e+00 3.06750e+01 1.85102e+01 2.09802e+01 -4.71512e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49995e+03 -3.73143e+02 3.09986e+02 8.32846e+01 -2.40712e+03 Pressure (bar) -7.52619e+02 Step Time 313 313.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.77625e+00 3.09954e+01 1.84933e+01 2.09799e+01 -4.71933e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50054e+03 -3.73202e+02 3.10312e+02 8.29242e+01 -2.40798e+03 Pressure (bar) -6.85300e+02 Step Time 314 314.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.60947e+00 3.05803e+01 1.85676e+01 2.10532e+01 -4.71482e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.49991e+03 -3.73322e+02 3.08947e+02 8.30401e+01 -2.40815e+03 Pressure (bar) -7.69954e+02 Step Time 315 315.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.03548e+00 3.10799e+01 1.85370e+01 2.10448e+01 -4.72088e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50076e+03 -3.73387e+02 3.09525e+02 8.25522e+01 -2.40909e+03 Pressure (bar) -6.72254e+02 Step Time 316 316.00000 Step Time 317 317.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.78143e+00 3.06110e+01 1.85803e+01 2.10835e+01 -4.71749e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50029e+03 -3.73437e+02 3.08720e+02 8.26954e+01 -2.40997e+03 Pressure (bar) -7.31821e+02 Step Time 318 318.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.33212e+00 3.11346e+01 1.85887e+01 2.11192e+01 -4.72222e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50096e+03 -3.73594e+02 3.08575e+02 8.21601e+01 -2.41036e+03 Pressure (bar) -6.64532e+02 Step Time 319 319.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.97766e+00 3.04623e+01 1.86469e+01 2.11688e+01 -4.71724e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50026e+03 -3.73648e+02 3.07492e+02 8.23971e+01 -2.41148e+03 Pressure (bar) -7.50823e+02 Step Time 320 320.00000 Step Time 321 321.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.74085e+00 3.07318e+01 1.86377e+01 2.11741e+01 -4.72053e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50072e+03 -3.73710e+02 3.07657e+02 8.20947e+01 -2.41212e+03 Pressure (bar) -6.99559e+02 Step Time 322 322.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.17945e+00 3.03642e+01 1.86971e+01 2.12334e+01 -4.71708e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50024e+03 -3.73810e+02 3.06549e+02 8.21634e+01 -2.41258e+03 Pressure (bar) -7.64735e+02 Step Time 323 323.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.90729e+00 3.07819e+01 1.86774e+01 2.12325e+01 -4.72180e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50090e+03 -3.73879e+02 3.06905e+02 8.17632e+01 -2.41324e+03 Pressure (bar) -6.89906e+02 Step Time 324 324.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.57349e+00 3.02779e+01 1.87482e+01 2.12974e+01 -4.71662e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50018e+03 -3.73966e+02 3.05588e+02 8.19578e+01 -2.41342e+03 Pressure (bar) -7.83677e+02 Step Time 325 325.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.30902e+00 3.09243e+01 1.87121e+01 2.12860e+01 -4.72340e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50113e+03 -3.74039e+02 3.06244e+02 8.14237e+01 -2.41400e+03 Pressure (bar) -6.74628e+02 Step Time 326 326.00000 Step Time 327 327.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.72353e+00 3.03403e+01 1.87565e+01 2.13237e+01 -4.71956e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50060e+03 -3.74079e+02 3.05409e+02 8.16021e+01 -2.41524e+03 Pressure (bar) -7.40708e+02 Step Time 328 328.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.64865e+00 3.09493e+01 1.87849e+01 2.13890e+01 -4.72490e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50135e+03 -3.74328e+02 3.04823e+02 8.08980e+01 -2.41591e+03 Pressure (bar) -6.70938e+02 Step Time 329 329.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.96060e+00 3.01327e+01 1.88473e+01 2.14403e+01 -4.71924e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50056e+03 -3.74374e+02 3.03657e+02 8.11760e+01 -2.41744e+03 Pressure (bar) -7.67091e+02 Step Time 330 330.00000 Step Time 331 331.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.80692e+00 3.04645e+01 1.88352e+01 2.14442e+01 -4.72294e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50108e+03 -3.74444e+02 3.03846e+02 8.08427e+01 -2.41801e+03 Pressure (bar) -7.09130e+02 Step Time 332 332.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.19506e+00 3.00393e+01 1.88932e+01 2.14987e+01 -4.71894e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50052e+03 -3.74522e+02 3.02747e+02 8.09665e+01 -2.41843e+03 Pressure (bar) -7.81943e+02 Step Time 333 333.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.03863e+00 3.05459e+01 1.88682e+01 2.14941e+01 -4.72422e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50127e+03 -3.74596e+02 3.03168e+02 8.05340e+01 -2.41894e+03 Pressure (bar) -6.98258e+02 Step Time 334 334.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.67991e+00 2.99603e+01 1.89421e+01 2.15591e+01 -4.71829e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50044e+03 -3.74669e+02 3.01780e+02 8.07809e+01 -2.41912e+03 Pressure (bar) -8.03555e+02 Step Time 335 335.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.53175e+00 3.07202e+01 1.88979e+01 2.15414e+01 -4.72581e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50149e+03 -3.74745e+02 3.02552e+02 8.02106e+01 -2.41951e+03 Pressure (bar) -6.82339e+02 Step Time 336 336.00000 Step Time 337 337.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.71763e+00 3.00300e+01 1.89461e+01 2.15810e+01 -4.72145e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50088e+03 -3.74780e+02 3.01642e+02 8.04182e+01 -2.42105e+03 Pressure (bar) -7.56664e+02 Step Time 338 338.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.77290e+00 3.07010e+01 1.89707e+01 2.16433e+01 -4.72706e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50168e+03 -3.75037e+02 3.01028e+02 7.96896e+01 -2.42164e+03 Pressure (bar) -6.83010e+02 Step Time 339 339.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.06248e+00 2.98095e+01 1.90384e+01 2.16983e+01 -4.72078e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50080e+03 -3.75080e+02 2.99757e+02 7.99943e+01 -2.42324e+03 Pressure (bar) -7.89121e+02 Step Time 340 340.00000 Step Time 341 341.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.77222e+00 3.01438e+01 1.90207e+01 2.16959e+01 -4.72466e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50135e+03 -3.75141e+02 3.00029e+02 7.96702e+01 -2.42388e+03 Pressure (bar) -7.27322e+02 Step Time 342 342.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.43181e+00 2.97218e+01 1.90850e+01 2.17565e+01 -4.72026e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50073e+03 -3.75228e+02 2.98783e+02 7.97934e+01 -2.42411e+03 Pressure (bar) -8.08004e+02 Step Time 343 343.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.94391e+00 3.02016e+01 1.90526e+01 2.17438e+01 -4.72579e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50151e+03 -3.75292e+02 2.99316e+02 7.93706e+01 -2.42490e+03 Pressure (bar) -7.18598e+02 Step Time 344 344.00000 Step Time 345 345.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.76350e+00 2.97708e+01 1.90928e+01 2.17792e+01 -4.72260e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50106e+03 -3.75333e+02 2.98542e+02 7.94927e+01 -2.42568e+03 Pressure (bar) -7.74734e+02 Step Time 346 346.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.07688e+00 3.02093e+01 1.90917e+01 2.17998e+01 -4.72666e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50164e+03 -3.75463e+02 2.98435e+02 7.90550e+01 -2.42616e+03 Pressure (bar) -7.15827e+02 Step Time 347 347.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.01168e+00 2.96371e+01 1.91467e+01 2.18471e+01 -4.72206e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50099e+03 -3.75511e+02 2.97383e+02 7.92455e+01 -2.42695e+03 Pressure (bar) -7.96076e+02 Step Time 348 348.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.37590e+00 3.03006e+01 1.91209e+01 2.18443e+01 -4.72779e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50180e+03 -3.75606e+02 2.97756e+02 7.87667e+01 -2.42697e+03 Pressure (bar) -7.06718e+02 Step Time 349 349.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.53915e+00 2.95425e+01 1.91958e+01 2.19068e+01 -4.72115e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50087e+03 -3.75657e+02 2.96340e+02 7.90667e+01 -2.42766e+03 Pressure (bar) -8.21864e+02 Step Time 350 350.00000 Step Time 351 351.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.65955e+00 2.97917e+01 1.91697e+01 2.18945e+01 -4.72523e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50144e+03 -3.75701e+02 2.96758e+02 7.87639e+01 -2.42883e+03 Pressure (bar) -7.54832e+02 Step Time 352 352.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.13493e+00 2.94524e+01 1.92666e+01 2.19977e+01 -4.72074e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50082e+03 -3.75905e+02 2.94755e+02 7.86972e+01 -2.42914e+03 Pressure (bar) -8.46973e+02 Step Time 353 353.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.73251e+00 2.97889e+01 1.92252e+01 2.19749e+01 -4.72658e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50164e+03 -3.75955e+02 2.95437e+02 7.82875e+01 -2.43088e+03 Pressure (bar) -7.49426e+02 Step Time 354 354.00000 Step Time 355 355.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.05896e+00 2.94258e+01 1.92748e+01 2.20219e+01 -4.72323e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50117e+03 -3.76025e+02 2.94444e+02 7.83653e+01 -2.43133e+03 Pressure (bar) -8.10517e+02 Step Time 356 356.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.83289e+00 2.98192e+01 1.92526e+01 2.20158e+01 -4.72745e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50177e+03 -3.76090e+02 2.94756e+02 7.80249e+01 -2.43188e+03 Pressure (bar) -7.43374e+02 Step Time 357 357.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.46114e+00 2.93460e+01 1.93165e+01 2.20735e+01 -4.72258e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50108e+03 -3.76160e+02 2.93501e+02 7.81858e+01 -2.43208e+03 Pressure (bar) -8.30835e+02 Step Time 358 358.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.06912e+00 2.99122e+01 1.92777e+01 2.20553e+01 -4.72862e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50194e+03 -3.76227e+02 2.94111e+02 7.77433e+01 -2.43272e+03 Pressure (bar) -7.32893e+02 Step Time 359 359.00000 Step Time 360 360.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.73709e+00 2.94144e+01 1.93190e+01 2.20905e+01 -4.72510e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50144e+03 -3.76260e+02 2.93309e+02 7.78852e+01 -2.43367e+03 Pressure (bar) -7.93916e+02 Step Time 361 361.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.23820e+00 2.99298e+01 1.93181e+01 2.21139e+01 -4.72955e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50207e+03 -3.76417e+02 2.93088e+02 7.73893e+01 -2.43414e+03 Pressure (bar) -7.30444e+02 Step Time 362 362.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.00164e+00 2.92689e+01 1.93755e+01 2.21619e+01 -4.72447e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50136e+03 -3.76456e+02 2.91982e+02 7.76053e+01 -2.43515e+03 Pressure (bar) -8.17701e+02 Step Time 363 363.00000 Step Time 364 364.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.68177e+00 2.95294e+01 1.93589e+01 2.21572e+01 -4.72761e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50180e+03 -3.76508e+02 2.92196e+02 7.73508e+01 -2.43576e+03 Pressure (bar) -7.67717e+02 Step Time 365 365.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.29165e+00 2.91861e+01 1.94167e+01 2.22143e+01 -4.72405e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50131e+03 -3.76603e+02 2.90988e+02 7.73910e+01 -2.43614e+03 Pressure (bar) -8.34719e+02 Step Time 366 366.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.76072e+00 2.95564e+01 1.93880e+01 2.22009e+01 -4.72854e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50194e+03 -3.76658e+02 2.91415e+02 7.70593e+01 -2.43694e+03 Pressure (bar) -7.61874e+02 Step Time 367 367.00000 Step Time 368 368.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.77863e+00 2.92325e+01 1.94231e+01 2.22331e+01 -4.72594e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50157e+03 -3.76701e+02 2.90700e+02 7.71302e+01 -2.43750e+03 Pressure (bar) -8.08340e+02 Step Time 369 369.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.83363e+00 2.95657e+01 1.94146e+01 2.22400e+01 -4.72922e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50204e+03 -3.76792e+02 2.90691e+02 7.68075e+01 -2.43800e+03 Pressure (bar) -7.59185e+02 Step Time 370 370.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.98280e+00 2.91317e+01 1.94621e+01 2.22824e+01 -4.72547e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50151e+03 -3.76840e+02 2.89738e+02 7.69301e+01 -2.43855e+03 Pressure (bar) -8.25559e+02 Step Time 371 371.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.99701e+00 2.96252e+01 1.94371e+01 2.22751e+01 -4.73013e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50217e+03 -3.76918e+02 2.90050e+02 7.65555e+01 -2.43888e+03 Pressure (bar) -7.52164e+02 Step Time 372 372.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.39396e+00 2.90488e+01 1.95012e+01 2.23303e+01 -4.72471e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50141e+03 -3.76968e+02 2.88790e+02 7.67624e+01 -2.43927e+03 Pressure (bar) -8.47234e+02 Step Time 373 373.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.35292e+00 2.97644e+01 1.94565e+01 2.23078e+01 -4.73137e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50235e+03 -3.77044e+02 2.89467e+02 7.62866e+01 -2.43949e+03 Pressure (bar) -7.39828e+02 Step Time 374 374.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.21541e+00 2.90088e+01 1.95437e+01 2.23805e+01 -4.72354e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50125e+03 -3.77091e+02 2.87796e+02 7.66227e+01 -2.43950e+03 Pressure (bar) -8.76038e+02 Step Time 375 375.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.12468e+00 3.00454e+01 1.94722e+01 2.23382e+01 -4.73309e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50259e+03 -3.77171e+02 2.88958e+02 7.59915e+01 -2.43957e+03 Pressure (bar) -7.20075e+02 Step Time 376 376.00000 Step Time 377 377.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.72297e+00 2.90812e+01 1.95306e+01 2.23846e+01 -4.72744e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50180e+03 -3.77192e+02 2.87838e+02 7.62517e+01 -2.44191e+03 Pressure (bar) -8.14534e+02 Step Time 378 378.00000 Step Time 379 379.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.95379e+00 2.94602e+01 1.95280e+01 2.24009e+01 -4.73097e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50230e+03 -3.77324e+02 2.87610e+02 7.58532e+01 -2.44255e+03 Pressure (bar) -7.64069e+02 Step Time 380 380.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.91908e+00 2.89593e+01 1.95756e+01 2.24420e+01 -4.72693e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50173e+03 -3.77361e+02 2.86659e+02 7.60004e+01 -2.44327e+03 Pressure (bar) -8.34162e+02 Step Time 381 381.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.17312e+00 2.95387e+01 1.95493e+01 2.24347e+01 -4.73192e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50244e+03 -3.77453e+02 2.86946e+02 7.55937e+01 -2.44338e+03 Pressure (bar) -7.56275e+02 Step Time 382 382.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.33179e+00 2.88684e+01 1.96148e+01 2.24899e+01 -4.72609e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50162e+03 -3.77492e+02 2.85663e+02 7.58283e+01 -2.44404e+03 Pressure (bar) -8.57151e+02 Step Time 383 383.00000 Step Time 384 384.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.64453e+00 2.91140e+01 1.95897e+01 2.24762e+01 -4.72966e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50212e+03 -3.77535e+02 2.86022e+02 7.55760e+01 -2.44496e+03 Pressure (bar) -7.98661e+02 Step Time 385 385.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.81610e+00 2.87917e+01 1.96670e+01 2.25574e+01 -4.72562e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50156e+03 -3.77698e+02 2.84231e+02 7.55113e+01 -2.44541e+03 Pressure (bar) -8.79569e+02 Step Time 386 386.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.69387e+00 2.91249e+01 1.96276e+01 2.25333e+01 -4.73073e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50228e+03 -3.77747e+02 2.84832e+02 7.51715e+01 -2.44677e+03 Pressure (bar) -7.94121e+02 Step Time 387 387.00000 Step Time 388 388.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.98050e+00 2.88010e+01 1.96698e+01 2.25733e+01 -4.72775e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50186e+03 -3.77805e+02 2.83919e+02 7.52254e+01 -2.44722e+03 Pressure (bar) -8.48231e+02 Step Time 389 389.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.76452e+00 2.91552e+01 1.96472e+01 2.25639e+01 -4.73146e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50238e+03 -3.77866e+02 2.84182e+02 7.49379e+01 -2.44773e+03 Pressure (bar) -7.89107e+02 Step Time 390 390.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.31040e+00 2.87285e+01 1.97026e+01 2.26142e+01 -4.72713e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50178e+03 -3.77924e+02 2.83025e+02 7.50582e+01 -2.44799e+03 Pressure (bar) -8.66540e+02 Step Time 391 391.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.93614e+00 2.92375e+01 1.96647e+01 2.25932e+01 -4.73245e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50253e+03 -3.77987e+02 2.83562e+02 7.46872e+01 -2.44857e+03 Pressure (bar) -7.80087e+02 Step Time 392 392.00000 Step Time 393 393.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.72419e+00 2.88088e+01 1.97011e+01 2.26246e+01 -4.72932e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50209e+03 -3.78014e+02 2.82823e+02 7.47979e+01 -2.44935e+03 Pressure (bar) -8.34261e+02 Step Time 394 394.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.06365e+00 2.92602e+01 1.96937e+01 2.26369e+01 -4.73323e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50264e+03 -3.78155e+02 2.82598e+02 7.43722e+01 -2.44990e+03 Pressure (bar) -7.77858e+02 Step Time 395 395.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.95042e+00 2.86857e+01 1.97446e+01 2.26802e+01 -4.72870e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50201e+03 -3.78186e+02 2.81579e+02 7.45428e+01 -2.45074e+03 Pressure (bar) -8.55624e+02 Step Time 396 396.00000 Step Time 397 397.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.65607e+00 2.89238e+01 1.97274e+01 2.26727e+01 -4.73148e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50240e+03 -3.78233e+02 2.81766e+02 7.43274e+01 -2.45129e+03 Pressure (bar) -8.11203e+02 Step Time 398 398.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.20131e+00 2.86131e+01 1.97772e+01 2.27221e+01 -4.72828e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50195e+03 -3.78318e+02 2.80618e+02 7.43418e+01 -2.45172e+03 Pressure (bar) -8.71328e+02 Step Time 399 399.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.70812e+00 2.89503e+01 1.97488e+01 2.27062e+01 -4.73225e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50251e+03 -3.78369e+02 2.81000e+02 7.40617e+01 -2.45244e+03 Pressure (bar) -8.06405e+02 Step Time 400 400.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.64839e+00 2.85558e+01 1.98110e+01 2.27644e+01 -4.72759e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50186e+03 -3.78444e+02 2.79646e+02 7.41628e+01 -2.45244e+03 Pressure (bar) -8.91191e+02 Step Time 401 401.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.86010e+00 2.90341e+01 1.97663e+01 2.27363e+01 -4.73331e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50266e+03 -3.78502e+02 2.80309e+02 7.37894e+01 -2.45340e+03 Pressure (bar) -7.96741e+02 Step Time 402 402.00000 Step Time 403 403.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.82693e+00 2.86093e+01 1.98061e+01 2.27712e+01 -4.72993e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50219e+03 -3.78533e+02 2.79481e+02 7.38998e+01 -2.45406e+03 Pressure (bar) -8.55688e+02 Step Time 404 404.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.00772e+00 2.90902e+01 1.97842e+01 2.27654e+01 -4.73409e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50278e+03 -3.78625e+02 2.79624e+02 7.35455e+01 -2.45432e+03 Pressure (bar) -7.91314e+02 Step Time 405 405.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.12785e+00 2.85177e+01 1.98396e+01 2.28128e+01 -4.72920e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50209e+03 -3.78658e+02 2.78502e+02 7.37231e+01 -2.45495e+03 Pressure (bar) -8.75985e+02 Step Time 406 406.00000 Step Time 407 407.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.63769e+00 2.87459e+01 1.98180e+01 2.28007e+01 -4.73218e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50251e+03 -3.78699e+02 2.78775e+02 7.35115e+01 -2.45565e+03 Pressure (bar) -8.27310e+02 Step Time 408 408.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.48676e+00 2.84447e+01 1.98795e+01 2.28652e+01 -4.72874e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50203e+03 -3.78832e+02 2.77233e+02 7.34499e+01 -2.45623e+03 Pressure (bar) -8.95221e+02 Step Time 409 409.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.66901e+00 2.87576e+01 1.98458e+01 2.28438e+01 -4.73303e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50263e+03 -3.78878e+02 2.77716e+02 7.31684e+01 -2.45725e+03 Pressure (bar) -8.23881e+02 Step Time 410 410.00000 Step Time 411 411.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.89237e+00 2.84771e+01 1.98810e+01 2.28777e+01 -4.73050e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50228e+03 -3.78929e+02 2.76903e+02 7.32007e+01 -2.45771e+03 Pressure (bar) -8.69708e+02 Step Time 412 412.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.71384e+00 2.87795e+01 1.98615e+01 2.28690e+01 -4.73362e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50272e+03 -3.78988e+02 2.77083e+02 7.29559e+01 -2.45818e+03 Pressure (bar) -8.20232e+02 Step Time 413 413.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.14388e+00 2.84068e+01 1.99083e+01 2.29124e+01 -4.72996e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50221e+03 -3.79039e+02 2.76047e+02 7.30389e+01 -2.45852e+03 Pressure (bar) -8.85840e+02 Step Time 414 414.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.82596e+00 2.88418e+01 1.98754e+01 2.28931e+01 -4.73443e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50284e+03 -3.79099e+02 2.76469e+02 7.27286e+01 -2.45904e+03 Pressure (bar) -8.13195e+02 Step Time 415 415.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.61843e+00 2.83518e+01 1.99382e+01 2.29490e+01 -4.72913e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50209e+03 -3.79148e+02 2.75148e+02 7.28925e+01 -2.45907e+03 Pressure (bar) -9.06818e+02 Step Time 416 416.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.09748e+00 2.89761e+01 1.98865e+01 2.29153e+01 -4.73558e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50300e+03 -3.79213e+02 2.75904e+02 7.24836e+01 -2.45969e+03 Pressure (bar) -8.00897e+02 Step Time 417 417.00000 Step Time 418 418.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.75317e+00 2.84352e+01 1.99285e+01 2.29510e+01 -4.73174e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50246e+03 -3.79233e+02 2.75048e+02 7.26247e+01 -2.46069e+03 Pressure (bar) -8.66372e+02 Step Time 419 419.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.31905e+00 2.90467e+01 1.99078e+01 2.29501e+01 -4.73644e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50313e+03 -3.79369e+02 2.74988e+02 7.21781e+01 -2.46084e+03 Pressure (bar) -7.96087e+02 Step Time 420 420.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.06322e+00 2.83187e+01 1.99672e+01 2.30001e+01 -4.73090e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50235e+03 -3.79391e+02 2.73800e+02 7.23937e+01 -2.46193e+03 Pressure (bar) -8.90469e+02 Step Time 421 421.00000 Step Time 422 422.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.67671e+00 2.86156e+01 1.99424e+01 2.29855e+01 -4.73426e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50282e+03 -3.79439e+02 2.74095e+02 7.21573e+01 -2.46252e+03 Pressure (bar) -8.35688e+02 Step Time 423 423.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.40841e+00 2.82594e+01 1.99952e+01 2.30358e+01 -4.73029e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50227e+03 -3.79507e+02 2.72873e+02 7.22217e+01 -2.46271e+03 Pressure (bar) -9.07988e+02 Step Time 424 424.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.77583e+00 2.86799e+01 1.99564e+01 2.30104e+01 -4.73514e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50295e+03 -3.79561e+02 2.73414e+02 7.19095e+01 -2.46350e+03 Pressure (bar) -8.28093e+02 Step Time 425 425.00000 Step Time 426 426.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.79382e+00 2.83235e+01 1.99905e+01 2.30410e+01 -4.73225e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50254e+03 -3.79589e+02 2.72669e+02 7.19898e+01 -2.46406e+03 Pressure (bar) -8.78496e+02 Step Time 427 427.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.87245e+00 2.87212e+01 1.99706e+01 2.30344e+01 -4.73577e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50304e+03 -3.79674e+02 2.72743e+02 7.16863e+01 -2.46442e+03 Pressure (bar) -8.23986e+02 Step Time 428 428.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.03564e+00 2.82392e+01 2.00182e+01 2.30763e+01 -4.73160e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50246e+03 -3.79705e+02 2.71737e+02 7.18201e+01 -2.46497e+03 Pressure (bar) -8.96446e+02 Step Time 429 429.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.08556e+00 2.88211e+01 1.99809e+01 2.30544e+01 -4.73667e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50317e+03 -3.79780e+02 2.72171e+02 7.14654e+01 -2.46511e+03 Pressure (bar) -8.15151e+02 Step Time 430 430.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.52909e+00 2.81755e+01 2.00473e+01 2.31116e+01 -4.73064e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50232e+03 -3.79809e+02 2.70818e+02 7.16837e+01 -2.46550e+03 Pressure (bar) -9.19455e+02 Step Time 431 431.00000 Step Time 432 432.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.63123e+00 2.84062e+01 2.00168e+01 2.30907e+01 -4.73428e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50284e+03 -3.79848e+02 2.71246e+02 7.14548e+01 -2.46657e+03 Pressure (bar) -8.58585e+02 Step Time 433 433.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.63693e+00 2.81199e+01 2.00830e+01 2.31641e+01 -4.73085e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50236e+03 -3.80025e+02 2.69322e+02 7.12981e+01 -2.46749e+03 Pressure (bar) -9.29438e+02 Step Time 434 434.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.77725e+00 2.85506e+01 2.00385e+01 2.31331e+01 -4.73613e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50310e+03 -3.80078e+02 2.69963e+02 7.09738e+01 -2.46848e+03 Pressure (bar) -8.40845e+02 Step Time 435 435.00000 Step Time 436 436.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.85770e+00 2.81723e+01 2.00753e+01 2.31663e+01 -4.73298e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50266e+03 -3.80107e+02 2.69152e+02 7.10612e+01 -2.46902e+03 Pressure (bar) -8.95743e+02 Step Time 437 437.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.89118e+00 2.86070e+01 2.00495e+01 2.31532e+01 -4.73681e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50320e+03 -3.80183e+02 2.69350e+02 7.07632e+01 -2.46931e+03 Pressure (bar) -8.35103e+02 Step Time 438 438.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.15733e+00 2.80967e+01 2.01009e+01 2.31986e+01 -4.73224e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50256e+03 -3.80213e+02 2.68257e+02 7.09097e+01 -2.46978e+03 Pressure (bar) -9.14423e+02 Step Time 439 439.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.14302e+00 2.87277e+01 2.00574e+01 2.31705e+01 -4.73776e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50334e+03 -3.80284e+02 2.68808e+02 7.05462e+01 -2.46991e+03 Pressure (bar) -8.24939e+02 Step Time 440 440.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.76289e+00 2.80473e+01 2.01292e+01 2.32326e+01 -4.73116e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50241e+03 -3.80311e+02 2.67342e+02 7.07857e+01 -2.47015e+03 Pressure (bar) -9.39117e+02 Step Time 441 441.00000 Step Time 442 442.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.63072e+00 2.82729e+01 2.00946e+01 2.32077e+01 -4.73514e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50297e+03 -3.80349e+02 2.67840e+02 7.05467e+01 -2.47146e+03 Pressure (bar) -8.72106e+02 Step Time 443 443.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.54015e+00 2.79981e+01 2.01573e+01 2.32791e+01 -4.73199e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50253e+03 -3.80536e+02 2.65870e+02 7.03541e+01 -2.47260e+03 Pressure (bar) -9.38611e+02 Step Time 444 444.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.95971e+00 2.85519e+01 2.01081e+01 2.32443e+01 -4.73779e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50335e+03 -3.80596e+02 2.66568e+02 7.00023e+01 -2.47325e+03 Pressure (bar) -8.41674e+02 Step Time 445 445.00000 Step Time 446 446.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.76637e+00 2.80805e+01 2.01461e+01 2.32777e+01 -4.73431e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50286e+03 -3.80614e+02 2.65760e+02 7.01171e+01 -2.47406e+03 Pressure (bar) -9.01099e+02 Step Time 447 447.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.13299e+00 2.86197e+01 2.01212e+01 2.32683e+01 -4.73852e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50346e+03 -3.80725e+02 2.65772e+02 6.97459e+01 -2.47426e+03 Pressure (bar) -8.36459e+02 Step Time 448 448.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.05736e+00 2.79829e+01 2.01752e+01 2.33153e+01 -4.73348e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50275e+03 -3.80744e+02 2.64652e+02 6.99243e+01 -2.47512e+03 Pressure (bar) -9.22532e+02 Step Time 449 449.00000 Step Time 450 450.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.65077e+00 2.82479e+01 2.01509e+01 2.32991e+01 -4.73652e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50318e+03 -3.80787e+02 2.64932e+02 6.97209e+01 -2.47570e+03 Pressure (bar) -8.72826e+02 Step Time 451 451.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.38782e+00 2.79293e+01 2.01989e+01 2.33465e+01 -4.73288e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50267e+03 -3.80856e+02 2.63707e+02 6.97514e+01 -2.47594e+03 Pressure (bar) -9.39530e+02 Step Time 452 452.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.71367e+00 2.83009e+01 2.01615e+01 2.33198e+01 -4.73726e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50329e+03 -3.80905e+02 2.64213e+02 6.94821e+01 -2.47674e+03 Pressure (bar) -8.66706e+02 Step Time 453 453.00000 Step Time 454 454.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.82032e+00 2.79891e+01 2.01926e+01 2.33487e+01 -4.73463e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50292e+03 -3.80934e+02 2.63485e+02 6.95414e+01 -2.47721e+03 Pressure (bar) -9.13038e+02 Step Time 455 455.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.77269e+00 2.83326e+01 2.01709e+01 2.33371e+01 -4.73776e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50336e+03 -3.81001e+02 2.63606e+02 6.92935e+01 -2.47758e+03 Pressure (bar) -8.63589e+02 Step Time 456 456.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.07515e+00 2.79165e+01 2.02145e+01 2.33770e+01 -4.73394e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50282e+03 -3.81032e+02 2.62624e+02 6.93963e+01 -2.47798e+03 Pressure (bar) -9.30300e+02 Step Time 457 457.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.90170e+00 2.84039e+01 2.01780e+01 2.33524e+01 -4.73845e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50346e+03 -3.81094e+02 2.63052e+02 6.91004e+01 -2.47830e+03 Pressure (bar) -8.57093e+02 Step Time 458 458.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.57601e+00 2.78633e+01 2.02387e+01 2.34069e+01 -4.73297e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50269e+03 -3.81124e+02 2.61747e+02 6.92730e+01 -2.47844e+03 Pressure (bar) -9.52442e+02 Step Time 459 459.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.18564e+00 2.85431e+01 2.01827e+01 2.33660e+01 -4.73943e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50360e+03 -3.81189e+02 2.62541e+02 6.88921e+01 -2.47882e+03 Pressure (bar) -8.45823e+02 Step Time 460 460.00000 Step Time 461 461.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.73211e+00 2.79644e+01 2.02240e+01 2.34018e+01 -4.73552e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50305e+03 -3.81202e+02 2.61677e+02 6.90300e+01 -2.47996e+03 Pressure (bar) -9.12027e+02 Step Time 462 462.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.33217e+00 2.85826e+01 2.01991e+01 2.33950e+01 -4.74002e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50368e+03 -3.81344e+02 2.61500e+02 6.85939e+01 -2.48017e+03 Pressure (bar) -8.44857e+02 Step Time 463 463.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.08726e+00 2.78442e+01 2.02576e+01 2.34459e+01 -4.73446e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50290e+03 -3.81358e+02 2.60298e+02 6.87949e+01 -2.48127e+03 Pressure (bar) -9.38961e+02 Step Time 464 464.00000 Step Time 465 465.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.66748e+00 2.81389e+01 2.02304e+01 2.34268e+01 -4.73774e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50336e+03 -3.81402e+02 2.60616e+02 6.85833e+01 -2.48184e+03 Pressure (bar) -8.85118e+02 Step Time 466 466.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.47998e+00 2.77947e+01 2.02796e+01 2.34746e+01 -4.73373e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50280e+03 -3.81460e+02 2.59383e+02 6.86431e+01 -2.48194e+03 Pressure (bar) -9.57262e+02 Step Time 467 467.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.73950e+00 2.81942e+01 2.02384e+01 2.34439e+01 -4.73842e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50346e+03 -3.81509e+02 2.59950e+02 6.83662e+01 -2.48278e+03 Pressure (bar) -8.79215e+02 Step Time 468 468.00000 Step Time 469 469.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.83884e+00 2.78546e+01 2.02709e+01 2.34741e+01 -4.73557e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50306e+03 -3.81534e+02 2.59192e+02 6.84358e+01 -2.48327e+03 Pressure (bar) -9.28979e+02 Step Time 470 470.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.80408e+00 2.82282e+01 2.02462e+01 2.34593e+01 -4.73888e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50353e+03 -3.81600e+02 2.59351e+02 6.81845e+01 -2.48360e+03 Pressure (bar) -8.76299e+02 Step Time 471 471.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.12428e+00 2.77842e+01 2.02915e+01 2.35009e+01 -4.73481e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50296e+03 -3.81628e+02 2.58329e+02 6.82981e+01 -2.48399e+03 Pressure (bar) -9.47030e+02 Step Time 472 472.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.95583e+00 2.83110e+01 2.02514e+01 2.34723e+01 -4.73958e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50363e+03 -3.81690e+02 2.58814e+02 6.79969e+01 -2.48426e+03 Pressure (bar) -8.69222e+02 Step Time 473 473.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.67510e+00 2.77381e+01 2.03145e+01 2.35293e+01 -4.73378e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50282e+03 -3.81715e+02 2.57456e+02 6.81823e+01 -2.48437e+03 Pressure (bar) -9.69878e+02 Step Time 474 474.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.29782e+00 2.84744e+01 2.02538e+01 2.34833e+01 -4.74063e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50378e+03 -3.81781e+02 2.58328e+02 6.77927e+01 -2.48467e+03 Pressure (bar) -8.56761e+02 Step Time 475 475.00000 Step Time 476 476.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.73218e+00 2.78419e+01 2.02969e+01 2.35211e+01 -4.73649e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50320e+03 -3.81791e+02 2.57425e+02 6.79386e+01 -2.48597e+03 Pressure (bar) -9.26547e+02 Step Time 477 477.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.47535e+00 2.85257e+01 2.02685e+01 2.35110e+01 -4.74124e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50387e+03 -3.81940e+02 2.57228e+02 6.74833e+01 -2.48606e+03 Pressure (bar) -8.55603e+02 Step Time 478 478.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.11553e+00 2.77204e+01 2.03298e+01 2.35648e+01 -4.73536e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50304e+03 -3.81950e+02 2.55971e+02 6.76956e+01 -2.48733e+03 Pressure (bar) -9.54704e+02 Step Time 479 479.00000 Step Time 480 480.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.68577e+00 2.80399e+01 2.03000e+01 2.35431e+01 -4.73882e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50353e+03 -3.81996e+02 2.56322e+02 6.74788e+01 -2.48790e+03 Pressure (bar) -8.97630e+02 Step Time 481 481.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.53173e+00 2.76759e+01 2.03498e+01 2.35911e+01 -4.73458e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50294e+03 -3.82044e+02 2.55091e+02 6.75570e+01 -2.48792e+03 Pressure (bar) -9.73075e+02 Step Time 482 482.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.78392e+00 2.81123e+01 2.03053e+01 2.35569e+01 -4.73954e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50364e+03 -3.82094e+02 2.55707e+02 6.72731e+01 -2.48873e+03 Pressure (bar) -8.90515e+02 Step Time 483 483.00000 Step Time 484 484.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.83073e+00 2.77412e+01 2.03386e+01 2.35877e+01 -4.73653e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50321e+03 -3.82115e+02 2.54939e+02 6.73529e+01 -2.48927e+03 Pressure (bar) -9.42631e+02 Step Time 485 485.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.86813e+00 2.81558e+01 2.03117e+01 2.35709e+01 -4.74003e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50371e+03 -3.82186e+02 2.55096e+02 6.70895e+01 -2.48954e+03 Pressure (bar) -8.87134e+02 Step Time 486 486.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.12922e+00 2.76697e+01 2.03584e+01 2.36137e+01 -4.73573e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50310e+03 -3.82207e+02 2.54054e+02 6.72160e+01 -2.49000e+03 Pressure (bar) -9.61346e+02 Step Time 487 487.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.06249e+00 2.82560e+01 2.03151e+01 2.35818e+01 -4.74077e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50381e+03 -3.82272e+02 2.54575e+02 6.69053e+01 -2.49013e+03 Pressure (bar) -8.79114e+02 Step Time 488 488.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.71545e+00 2.76261e+01 2.03806e+01 2.36412e+01 -4.73464e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50295e+03 -3.82291e+02 2.53176e+02 6.71062e+01 -2.49033e+03 Pressure (bar) -9.84886e+02 Step Time 489 489.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.49043e+00 2.84490e+01 2.03154e+01 2.35905e+01 -4.74187e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50397e+03 -3.82359e+02 2.54117e+02 6.67055e+01 -2.49040e+03 Pressure (bar) -8.65464e+02 Step Time 490 490.00000 Step Time 491 491.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.71341e+00 2.77410e+01 2.03604e+01 2.36301e+01 -4.73750e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50335e+03 -3.82366e+02 2.53178e+02 6.68610e+01 -2.49197e+03 Pressure (bar) -9.38758e+02 Step Time 492 492.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.66392e+00 2.84904e+01 2.03319e+01 2.36224e+01 -4.74246e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50406e+03 -3.82550e+02 2.52730e+02 6.63376e+01 -2.49217e+03 Pressure (bar) -8.66650e+02 Step Time 493 493.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.12762e+00 2.76053e+01 2.03957e+01 2.36790e+01 -4.73627e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50319e+03 -3.82556e+02 2.51422e+02 6.65602e+01 -2.49369e+03 Pressure (bar) -9.70170e+02 Step Time 494 494.00000 Step Time 495 495.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.71576e+00 2.79550e+01 2.03637e+01 2.36547e+01 -4.73990e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50370e+03 -3.82602e+02 2.51802e+02 6.63378e+01 -2.49421e+03 Pressure (bar) -9.09929e+02 Step Time 496 496.00000 Step Time 497 497.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.74777e+00 2.76771e+01 2.03886e+01 2.36785e+01 -4.73768e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50339e+03 -3.82622e+02 2.51190e+02 6.63862e+01 -2.49468e+03 Pressure (bar) -9.48564e+02 Step Time 498 498.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.74993e+00 2.79697e+01 2.03706e+01 2.36692e+01 -4.74022e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50374e+03 -3.82695e+02 2.51135e+02 6.61577e+01 -2.49513e+03 Pressure (bar) -9.09108e+02 Step Time 499 499.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.93758e+00 2.76048e+01 2.04057e+01 2.37024e+01 -4.73705e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50330e+03 -3.82718e+02 2.50298e+02 6.62343e+01 -2.49557e+03 Pressure (bar) -9.64185e+02 Step Time 500 500.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.84040e+00 2.80250e+01 2.03745e+01 2.36800e+01 -4.74074e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50382e+03 -3.82777e+02 2.50588e+02 6.59885e+01 -2.49584e+03 Pressure (bar) -9.04381e+02 Step Time 501 501.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.29944e+00 2.75481e+01 2.04235e+01 2.37259e+01 -4.73622e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50318e+03 -3.82800e+02 2.49471e+02 6.61155e+01 -2.49614e+03 Pressure (bar) -9.82864e+02 Step Time 502 502.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.04773e+00 2.81377e+01 2.03759e+01 2.36888e+01 -4.74153e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50393e+03 -3.82859e+02 2.50090e+02 6.58088e+01 -2.49638e+03 Pressure (bar) -8.95401e+02 Step Time 503 503.00000 Step Time 504 504.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.70308e+00 2.76585e+01 2.04096e+01 2.37196e+01 -4.73830e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50348e+03 -3.82869e+02 2.49349e+02 6.59109e+01 -2.49734e+03 Pressure (bar) -9.50048e+02 Step Time 505 505.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.11678e+00 2.81465e+01 2.03893e+01 2.37154e+01 -4.74192e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50399e+03 -3.83023e+02 2.48843e+02 6.54930e+01 -2.49805e+03 Pressure (bar) -8.97828e+02 Step Time 506 506.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.98718e+00 2.75419e+01 2.04373e+01 2.37594e+01 -4.73735e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50335e+03 -3.83035e+02 2.47807e+02 6.56400e+01 -2.49895e+03 Pressure (bar) -9.74998e+02 Step Time 507 507.00000 Step Time 508 508.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.65553e+00 2.77942e+01 2.04139e+01 2.37418e+01 -4.74003e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50373e+03 -3.83074e+02 2.48044e+02 6.54688e+01 -2.49942e+03 Pressure (bar) -9.30907e+02 Step Time 509 509.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.28350e+00 2.74950e+01 2.04529e+01 2.37813e+01 -4.73672e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50326e+03 -3.83123e+02 2.46964e+02 6.55015e+01 -2.49964e+03 Pressure (bar) -9.90136e+02 Step Time 510 510.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.70193e+00 2.78399e+01 2.04179e+01 2.37536e+01 -4.74056e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50380e+03 -3.83166e+02 2.47412e+02 6.52810e+01 -2.50030e+03 Pressure (bar) -9.26310e+02 Step Time 511 511.00000 Step Time 512 512.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.80494e+00 2.75591e+01 2.04441e+01 2.37790e+01 -4.73821e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50347e+03 -3.83187e+02 2.46748e+02 6.53273e+01 -2.50074e+03 Pressure (bar) -9.67284e+02 Step Time 513 513.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.74363e+00 2.78665e+01 2.04224e+01 2.37647e+01 -4.74091e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50385e+03 -3.83246e+02 2.46830e+02 6.51200e+01 -2.50109e+03 Pressure (bar) -9.24312e+02 Step Time 514 514.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.02698e+00 2.74968e+01 2.04591e+01 2.38001e+01 -4.73756e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50338e+03 -3.83270e+02 2.45937e+02 6.51978e+01 -2.50147e+03 Pressure (bar) -9.82549e+02 Step Time 515 515.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.84503e+00 2.79316e+01 2.04247e+01 2.37738e+01 -4.74146e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50393e+03 -3.83323e+02 2.46306e+02 6.49558e+01 -2.50176e+03 Pressure (bar) -9.18793e+02 Step Time 516 516.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.44799e+00 2.74502e+01 2.04761e+01 2.38225e+01 -4.73669e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50326e+03 -3.83347e+02 2.45124e+02 6.50875e+01 -2.50194e+03 Pressure (bar) -1.00161e+03 Step Time 517 517.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.07834e+00 2.80586e+01 2.04246e+01 2.37809e+01 -4.74230e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50405e+03 -3.83403e+02 2.45824e+02 6.47788e+01 -2.50225e+03 Pressure (bar) -9.08849e+02 Step Time 518 518.00000 Step Time 519 519.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.72886e+00 2.75537e+01 2.04599e+01 2.38136e+01 -4.73889e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50357e+03 -3.83412e+02 2.45043e+02 6.48853e+01 -2.50324e+03 Pressure (bar) -9.66369e+02 Step Time 520 520.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.19821e+00 2.80985e+01 2.04330e+01 2.38007e+01 -4.74275e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50412e+03 -3.83539e+02 2.44787e+02 6.45088e+01 -2.50358e+03 Pressure (bar) -9.08377e+02 Step Time 521 521.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.03433e+00 2.74509e+01 2.04832e+01 2.38472e+01 -4.73792e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50344e+03 -3.83549e+02 2.43701e+02 6.46646e+01 -2.50455e+03 Pressure (bar) -9.89978e+02 Step Time 522 522.00000 Step Time 523 523.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.66377e+00 2.77182e+01 2.04578e+01 2.38273e+01 -4.74075e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50384e+03 -3.83587e+02 2.43973e+02 6.44910e+01 -2.50504e+03 Pressure (bar) -9.43223e+02 Step Time 524 524.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.36107e+00 2.74089e+01 2.04979e+01 2.38681e+01 -4.73726e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50335e+03 -3.83633e+02 2.42867e+02 6.45334e+01 -2.50518e+03 Pressure (bar) -1.00551e+03 Step Time 525 525.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.72386e+00 2.77745e+01 2.04603e+01 2.38373e+01 -4.74132e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50392e+03 -3.83675e+02 2.43363e+02 6.43082e+01 -2.50587e+03 Pressure (bar) -9.37841e+02 Step Time 526 526.00000 Step Time 527 527.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.81763e+00 2.74740e+01 2.04873e+01 2.38637e+01 -4.73884e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50357e+03 -3.83694e+02 2.42682e+02 6.43608e+01 -2.50632e+03 Pressure (bar) -9.80857e+02 Step Time 528 528.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.77814e+00 2.78090e+01 2.04635e+01 2.38471e+01 -4.74169e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50398e+03 -3.83753e+02 2.42786e+02 6.41488e+01 -2.50664e+03 Pressure (bar) -9.35280e+02 Step Time 529 529.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.05801e+00 2.74130e+01 2.05016e+01 2.38840e+01 -4.73816e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50348e+03 -3.83774e+02 2.41868e+02 6.42358e+01 -2.50703e+03 Pressure (bar) -9.96504e+02 Step Time 530 530.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.90611e+00 2.78869e+01 2.04645e+01 2.38548e+01 -4.74228e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50406e+03 -3.83827e+02 2.42278e+02 6.39877e+01 -2.50725e+03 Pressure (bar) -9.29000e+02 Step Time 531 531.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.51875e+00 2.73703e+01 2.05181e+01 2.39060e+01 -4.73724e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50335e+03 -3.83847e+02 2.41055e+02 6.41314e+01 -2.50744e+03 Pressure (bar) -1.01620e+03 Step Time 532 532.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.19557e+00 2.80350e+01 2.04630e+01 2.38603e+01 -4.74316e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50419e+03 -3.83903e+02 2.41818e+02 6.38141e+01 -2.50765e+03 Pressure (bar) -9.18084e+02 Step Time 533 533.00000 Step Time 534 534.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.72494e+00 2.74780e+01 2.05000e+01 2.38948e+01 -4.73957e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50368e+03 -3.83911e+02 2.41006e+02 6.39280e+01 -2.50880e+03 Pressure (bar) -9.78560e+02 Step Time 535 535.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.33324e+00 2.80785e+01 2.04711e+01 2.38809e+01 -4.74362e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50425e+03 -3.84051e+02 2.40650e+02 6.35199e+01 -2.50911e+03 Pressure (bar) -9.18274e+02 Step Time 536 536.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.05677e+00 2.73702e+01 2.05236e+01 2.39300e+01 -4.73853e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50354e+03 -3.84059e+02 2.39520e+02 6.36850e+01 -2.51025e+03 Pressure (bar) -1.00389e+03 Step Time 537 537.00000 Step Time 538 538.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.68321e+00 2.76597e+01 2.04963e+01 2.39080e+01 -4.74151e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50396e+03 -3.84097e+02 2.39817e+02 6.35069e+01 -2.51073e+03 Pressure (bar) -9.54379e+02 Step Time 539 539.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.40379e+00 2.73315e+01 2.05372e+01 2.39495e+01 -4.73784e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50344e+03 -3.84135e+02 2.38717e+02 6.35652e+01 -2.51081e+03 Pressure (bar) -1.01940e+03 Step Time 540 540.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.76740e+00 2.77303e+01 2.04969e+01 2.39158e+01 -4.74212e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50405e+03 -3.84178e+02 2.39254e+02 6.33336e+01 -2.51147e+03 Pressure (bar) -9.47964e+02 Step Time 541 541.00000 Step Time 542 542.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.81006e+00 2.74011e+01 2.05248e+01 2.39430e+01 -4.73951e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50368e+03 -3.84194e+02 2.38564e+02 6.33949e+01 -2.51197e+03 Pressure (bar) -9.92954e+02 Step Time 543 543.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.83927e+00 2.77724e+01 2.04993e+01 2.39250e+01 -4.74251e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50410e+03 -3.84256e+02 2.38653e+02 6.31703e+01 -2.51224e+03 Pressure (bar) -9.45166e+02 Step Time 544 544.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.06235e+00 2.73382e+01 2.05388e+01 2.39633e+01 -4.73879e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50358e+03 -3.84274e+02 2.37718e+02 6.32680e+01 -2.51270e+03 Pressure (bar) -1.00926e+03 Step Time 545 545.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.00599e+00 2.78652e+01 2.04991e+01 2.39313e+01 -4.74313e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50419e+03 -3.84329e+02 2.38155e+02 6.30111e+01 -2.51280e+03 Pressure (bar) -9.38156e+02 Step Time 546 546.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.55499e+00 2.72972e+01 2.05549e+01 2.39849e+01 -4.73782e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50344e+03 -3.84345e+02 2.36898e+02 6.31677e+01 -2.51307e+03 Pressure (bar) -1.02954e+03 Step Time 547 547.00000 Step Time 548 548.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.64575e+00 2.74967e+01 2.05249e+01 2.39592e+01 -4.74095e+00 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -2.50388e+03 -3.84373e+02 2.37309e+02 6.30032e+01 -2.51406e+03 Pressure (bar) -9.76653e+02 Steepest Descents converged to Fmax < 100 in 549 steps Potential Energy = -2.5140598e+03 Maximum force = 9.4244507e+01 on atom 154 Norm of force = 2.5658440e+01 Finished mdrun on rank 0 Tue Jun 7 16:54:16 2022