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5465 lines
199 KiB
5465 lines
199 KiB
:-) GROMACS - gmx mdrun, 2020.6-Debian-2020.6-2 (-: |
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GROMACS is written by: |
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Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen |
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Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd |
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Aldert van Buuren Rudi van Drunen Anton Feenstra Alan Gray |
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Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang |
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Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis |
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Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson |
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Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund |
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Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall |
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Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov |
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Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen |
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Christian Wennberg Maarten Wolf Artem Zhmurov |
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and the project leaders: |
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Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel |
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Copyright (c) 1991-2000, University of Groningen, The Netherlands. |
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Copyright (c) 2001-2019, The GROMACS development team at |
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Uppsala University, Stockholm University and |
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the Royal Institute of Technology, Sweden. |
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check out http://www.gromacs.org for more information. |
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GROMACS is free software; you can redistribute it and/or modify it |
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under the terms of the GNU Lesser General Public License |
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as published by the Free Software Foundation; either version 2.1 |
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of the License, or (at your option) any later version. |
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GROMACS: gmx mdrun, version 2020.6-Debian-2020.6-2 |
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Executable: /usr/bin/gmx |
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Data prefix: /usr |
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Working dir: /home/student/adit/CMMDE_launching/larutan/SistemLarutan |
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Process ID: 2570727 |
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Command line: |
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gmx -quiet mdrun -deffnm mini -ntmpi 1 |
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GROMACS version: 2020.6-Debian-2020.6-2 |
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Precision: single |
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Memory model: 64 bit |
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MPI library: thread_mpi |
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OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) |
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GPU support: disabled |
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SIMD instructions: SSE4.1 |
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FFT library: fftw-3.3.8-sse2-avx |
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RDTSCP usage: disabled |
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TNG support: enabled |
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Hwloc support: hwloc-2.4.1 |
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Tracing support: disabled |
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C compiler: /usr/bin/cc GNU 10.2.1 |
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C compiler flags: -msse4.1 -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG |
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C++ compiler: /usr/bin/c++ GNU 10.2.1 |
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C++ compiler flags: -msse4.1 -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG |
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Running on 1 node with total 1 cores, 2 logical cores |
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Hardware detected: |
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CPU info: |
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Vendor: Intel |
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Brand: Intel(R) Xeon(R) CPU @ 2.20GHz |
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Family: 6 Model: 79 Stepping: 0 |
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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 |
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Hardware topology: Full, with devices |
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Sockets, cores, and logical processors: |
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Socket 0: [ 0 1] |
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Numa nodes: |
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Node 0 (8343068672 bytes mem): 0 1 |
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Latency: |
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0 |
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0 1.00 |
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Caches: |
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L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways |
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L2: 262144 bytes, linesize 64 bytes, assoc. 8, shared 2 ways |
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L3: 57671680 bytes, linesize 64 bytes, assoc. 20, shared 2 ways |
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PCI devices: |
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0000:00:04.0 Id: 1af4:1000 Class: 0x0200 Numa: 0 |
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Highest SIMD level requested by all nodes in run: AVX2_256 |
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SIMD instructions selected at compile time: SSE4.1 |
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This program was compiled for different hardware than you are running on, |
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which could influence performance. |
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The current CPU can measure timings more accurately than the code in |
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gmx mdrun was configured to use. This might affect your simulation |
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speed as accurate timings are needed for load-balancing. |
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Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option. |
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|
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ |
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M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. |
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Lindahl |
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GROMACS: High performance molecular simulations through multi-level |
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parallelism from laptops to supercomputers |
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SoftwareX 1 (2015) pp. 19-25 |
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-------- -------- --- Thank You --- -------- -------- |
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ |
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S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl |
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Tackling Exascale Software Challenges in Molecular Dynamics Simulations with |
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GROMACS |
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In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 |
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-------- -------- --- Thank You --- -------- -------- |
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ |
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S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. |
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Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl |
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GROMACS 4.5: a high-throughput and highly parallel open source molecular |
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simulation toolkit |
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Bioinformatics 29 (2013) pp. 845-54 |
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-------- -------- --- Thank You --- -------- -------- |
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ |
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B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl |
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GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable |
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molecular simulation |
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J. Chem. Theory Comput. 4 (2008) pp. 435-447 |
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-------- -------- --- Thank You --- -------- -------- |
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ |
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D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. |
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Berendsen |
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GROMACS: Fast, Flexible and Free |
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J. Comp. Chem. 26 (2005) pp. 1701-1719 |
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-------- -------- --- Thank You --- -------- -------- |
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ |
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E. Lindahl and B. Hess and D. van der Spoel |
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GROMACS 3.0: A package for molecular simulation and trajectory analysis |
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J. Mol. Mod. 7 (2001) pp. 306-317 |
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-------- -------- --- Thank You --- -------- -------- |
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ |
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H. J. C. Berendsen, D. van der Spoel and R. van Drunen |
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GROMACS: A message-passing parallel molecular dynamics implementation |
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Comp. Phys. Comm. 91 (1995) pp. 43-56 |
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-------- -------- --- Thank You --- -------- -------- |
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The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 |
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Input Parameters: |
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integrator = steep |
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tinit = 0 |
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dt = 0.001 |
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nsteps = 50000 |
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init-step = 0 |
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simulation-part = 1 |
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comm-mode = Linear |
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nstcomm = 100 |
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bd-fric = 0 |
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ld-seed = -1654652929 |
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emtol = 100 |
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emstep = 0.01 |
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niter = 20 |
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fcstep = 0 |
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nstcgsteep = 1000 |
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nbfgscorr = 10 |
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rtpi = 0.05 |
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nstxout = 0 |
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nstvout = 0 |
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nstfout = 0 |
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nstlog = 1000 |
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nstcalcenergy = 100 |
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nstenergy = 1000 |
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nstxout-compressed = 0 |
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compressed-x-precision = 1000 |
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cutoff-scheme = Verlet |
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nstlist = 5 |
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pbc = xyz |
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periodic-molecules = false |
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verlet-buffer-tolerance = 0.005 |
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rlist = 1.00947 |
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coulombtype = PME |
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coulomb-modifier = Potential-shift |
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rcoulomb-switch = 0 |
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rcoulomb = 0.961399 |
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epsilon-r = 1 |
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epsilon-rf = inf |
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vdw-type = Cut-off |
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vdw-modifier = Potential-shift |
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rvdw-switch = 0 |
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rvdw = 0.961399 |
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DispCorr = No |
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table-extension = 1 |
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fourierspacing = 0.12 |
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fourier-nx = 20 |
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fourier-ny = 20 |
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fourier-nz = 20 |
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pme-order = 4 |
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ewald-rtol = 1e-05 |
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ewald-rtol-lj = 0.001 |
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lj-pme-comb-rule = Geometric |
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ewald-geometry = 0 |
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epsilon-surface = 0 |
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tcoupl = No |
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nsttcouple = -1 |
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nh-chain-length = 0 |
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print-nose-hoover-chain-variables = false |
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pcoupl = No |
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pcoupltype = Isotropic |
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nstpcouple = -1 |
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tau-p = 1 |
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compressibility (3x3): |
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compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} |
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compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} |
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compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} |
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ref-p (3x3): |
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ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} |
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ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} |
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ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} |
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refcoord-scaling = No |
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posres-com (3): |
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posres-com[0]= 0.00000e+00 |
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posres-com[1]= 0.00000e+00 |
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posres-com[2]= 0.00000e+00 |
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posres-comB (3): |
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posres-comB[0]= 0.00000e+00 |
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posres-comB[1]= 0.00000e+00 |
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posres-comB[2]= 0.00000e+00 |
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QMMM = false |
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QMconstraints = 0 |
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QMMMscheme = 0 |
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MMChargeScaleFactor = 1 |
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qm-opts: |
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ngQM = 0 |
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constraint-algorithm = Lincs |
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continuation = false |
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Shake-SOR = false |
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shake-tol = 0.0001 |
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lincs-order = 4 |
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lincs-iter = 1 |
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lincs-warnangle = 30 |
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nwall = 0 |
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wall-type = 9-3 |
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wall-r-linpot = -1 |
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wall-atomtype[0] = -1 |
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wall-atomtype[1] = -1 |
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wall-density[0] = 0 |
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wall-density[1] = 0 |
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wall-ewald-zfac = 3 |
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pull = false |
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awh = false |
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rotation = false |
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interactiveMD = false |
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disre = No |
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disre-weighting = Conservative |
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disre-mixed = false |
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dr-fc = 1000 |
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dr-tau = 0 |
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nstdisreout = 100 |
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orire-fc = 0 |
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orire-tau = 0 |
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nstorireout = 100 |
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free-energy = no |
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cos-acceleration = 0 |
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deform (3x3): |
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deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} |
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deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} |
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deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} |
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simulated-tempering = false |
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swapcoords = no |
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userint1 = 0 |
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userint2 = 0 |
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userint3 = 0 |
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userint4 = 0 |
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userreal1 = 0 |
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userreal2 = 0 |
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userreal3 = 0 |
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userreal4 = 0 |
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applied-forces: |
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electric-field: |
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x: |
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E0 = 0 |
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omega = 0 |
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t0 = 0 |
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sigma = 0 |
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y: |
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E0 = 0 |
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omega = 0 |
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t0 = 0 |
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sigma = 0 |
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z: |
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E0 = 0 |
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omega = 0 |
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t0 = 0 |
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sigma = 0 |
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density-guided-simulation: |
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active = false |
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group = protein |
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similarity-measure = inner-product |
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atom-spreading-weight = unity |
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force-constant = 1e+09 |
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gaussian-transform-spreading-width = 0.2 |
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gaussian-transform-spreading-range-in-multiples-of-width = 4 |
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reference-density-filename = reference.mrc |
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nst = 1 |
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normalize-densities = true |
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adaptive-force-scaling = false |
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adaptive-force-scaling-time-constant = 4 |
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grpopts: |
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nrdf: 1293 |
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ref-t: 0 |
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tau-t: 0 |
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annealing: No |
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annealing-npoints: 0 |
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acc: 0 0 0 |
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nfreeze: N N N |
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energygrp-flags[ 0]: 0 |
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Using 1 MPI thread |
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Non-default thread affinity set, disabling internal thread affinity |
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Using 1 OpenMP thread |
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System total charge: -0.000 |
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Will do PME sum in reciprocal space for electrostatic interactions. |
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|
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ |
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U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen |
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A smooth particle mesh Ewald method |
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J. Chem. Phys. 103 (1995) pp. 8577-8592 |
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-------- -------- --- Thank You --- -------- -------- |
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|
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Using a Gaussian width (1/beta) of 0.307804 nm for Ewald |
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Potential shift: LJ r^-12: -1.604e+00 r^-6: -1.266e+00, Ewald -1.040e-05 |
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Initialized non-bonded Ewald tables, spacing: 9.15e-04 size: 1052 |
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Generated table with 1004 data points for 1-4 COUL. |
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Tabscale = 500 points/nm |
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Generated table with 1004 data points for 1-4 LJ6. |
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Tabscale = 500 points/nm |
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Generated table with 1004 data points for 1-4 LJ12. |
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Tabscale = 500 points/nm |
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Using SIMD 4x4 nonbonded short-range kernels |
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Using a 4x4 pair-list setup: |
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updated every 5 steps, buffer 0.048 nm, rlist 1.009 nm |
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Using Lorentz-Berthelot Lennard-Jones combination rule |
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|
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Removing pbc first time |
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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. |
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Initiating Steepest Descents |
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Started Steepest Descents on rank 0 Tue Jun 7 16:54:15 2022 |
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Steepest Descents: |
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Tolerance (Fmax) = 1.00000e+02 |
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Number of steps = 50000 |
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Step Time |
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0 0.00000 |
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Energies (kJ/mol) |
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Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 |
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1.11586e+02 8.86316e+01 4.21088e-04 3.95775e-04 -4.81071e+00 |
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Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
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-2.51554e+03 2.99666e+06 4.36974e+02 1.61516e+02 2.99494e+06 |
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Pressure (bar) |
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2.08335e+07 |
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Step Time |
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1 1.00000 |
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Energies (kJ/mol) |
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Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 |
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1.42413e+02 9.44058e+01 4.28495e-04 4.35829e-04 -4.81054e+00 |
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Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
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-2.51552e+03 4.56187e+05 4.18482e+02 1.61219e+02 4.54483e+05 |
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Pressure (bar) |
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3.18628e+06 |
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Step Time |
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2 2.00000 |
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|
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Energies (kJ/mol) |
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Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 |
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2.39925e+02 1.16836e+02 8.94023e-04 3.00598e-03 -4.80831e+00 |
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Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
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-2.51523e+03 1.30654e+05 4.08009e+02 1.60841e+02 1.29060e+05 |
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Pressure (bar) |
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9.22765e+05 |
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Step Time |
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3 3.00000 |
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|
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Energies (kJ/mol) |
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Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 |
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3.73261e+02 1.45350e+02 1.37036e-02 4.30045e-02 -4.80169e+00 |
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Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
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-2.51449e+03 4.19326e+04 4.08207e+02 1.60756e+02 4.05010e+04 |
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Pressure (bar) |
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3.04203e+05 |
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|
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Step Time |
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4 4.00000 |
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|
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Energies (kJ/mol) |
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Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 |
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7.85245e+02 2.34571e+02 2.08109e-01 2.48318e-01 -4.80469e+00 |
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Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
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-2.51574e+03 1.07345e+04 4.30131e+02 1.61159e+02 9.82547e+03 |
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Pressure (bar) |
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8.50413e+04 |
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|
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Step Time |
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5 5.00000 |
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|
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Energies (kJ/mol) |
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Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 |
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1.46718e+03 3.37335e+02 9.79153e-01 9.78017e-01 -4.80235e+00 |
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Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
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-2.51709e+03 2.92664e+03 4.59238e+02 1.61757e+02 2.83222e+03 |
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Pressure (bar) |
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2.83458e+04 |
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|
|
Step Time |
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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 |
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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) |
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6.75085e+03 |
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|
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Step Time |
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7 7.00000 |
|
|
|
Step Time |
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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 |
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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) |
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4.30033e+03 |
|
|
|
Step Time |
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10 10.00000 |
|
|
|
Energies (kJ/mol) |
|
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 |
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9.71574e+01 2.18218e+02 1.35686e+01 1.11981e+01 -4.74939e+00 |
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Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
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-2.51196e+03 5.93822e+02 5.04512e+02 1.56710e+02 -9.21524e+02 |
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Pressure (bar) |
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8.35291e+03 |
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|
|
Step Time |
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11 11.00000 |
|
|
|
Energies (kJ/mol) |
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Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 |
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3.61630e+02 2.50019e+02 1.70038e+01 1.65992e+01 -4.73147e+00 |
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Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
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-2.51200e+03 8.44299e+01 5.16101e+02 1.60279e+02 -1.11067e+03 |
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Pressure (bar) |
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2.89993e+03 |
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|
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Step Time |
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12 12.00000 |
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|
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Step Time |
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13 13.00000 |
|
|
|
Energies (kJ/mol) |
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Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 |
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6.16003e+01 2.08538e+02 1.72545e+01 1.51931e+01 -4.74538e+00 |
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Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
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-2.51202e+03 1.49462e+02 5.10096e+02 1.56844e+02 -1.39778e+03 |
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Pressure (bar) |
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4.53359e+03 |
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|
|
Step Time |
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14 14.00000 |
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|
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Step Time |
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15 15.00000 |
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|
|
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 |
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Pressure (bar) |
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-1.02954e+03 |
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Step Time |
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547 547.00000 |
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Step Time |
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548 548.00000 |
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Energies (kJ/mol) |
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Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 |
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6.64575e+00 2.74967e+01 2.05249e+01 2.39592e+01 -4.74095e+00 |
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Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential |
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-2.50388e+03 -3.84373e+02 2.37309e+02 6.30032e+01 -2.51406e+03 |
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Pressure (bar) |
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-9.76653e+02 |
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Steepest Descents converged to Fmax < 100 in 549 steps |
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Potential Energy = -2.5140598e+03 |
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Maximum force = 9.4244507e+01 on atom 154 |
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Norm of force = 2.5658440e+01 |
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Finished mdrun on rank 0 Tue Jun 7 16:54:16 2022 |
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