CoreDev
/
CMMDE
4
1
Fork 0
Code Issues 2 Pull Requests Packages Projects Releases Wiki Activity
A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
You can not select more than 25 topics Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
4 Commits
1 Branch
0 Tags
31 MiB
 
 
 
Tag: Branch: Tree: 8749975308
Branches Tags
${ item.name }
Create tag ${ searchTerm }
Create branch ${ searchTerm }
from '8749975308'
${ noResults }
CMMDE/examples/larutan/UreaAir/SistemLarutan/npt.log

3089 lines
144 KiB
Raw Blame History

:-) GROMACS - gmx mdrun, 2021.3 (-:
GROMACS is written by:
Andrey Alekseenko Emile Apol Rossen Apostolov
Paul Bauer Herman J.C. Berendsen Par Bjelkmar
Christian Blau Viacheslav Bolnykh Kevin Boyd
Aldert van Buuren Rudi van Drunen Anton Feenstra
Gilles Gouaillardet Alan Gray Gerrit Groenhof
Anca Hamuraru Vincent Hindriksen M. Eric Irrgang
Aleksei Iupinov Christoph Junghans Joe Jordan
Dimitrios Karkoulis Peter Kasson Jiri Kraus
Carsten Kutzner Per Larsson Justin A. Lemkul
Viveca Lindahl Magnus Lundborg Erik Marklund
Pascal Merz Pieter Meulenhoff Teemu Murtola
Szilard Pall Sander Pronk Roland Schulz
Michael Shirts Alexey Shvetsov Alfons Sijbers
Peter Tieleman Jon Vincent Teemu Virolainen
Christian Wennberg Maarten Wolf Artem Zhmurov
and the project leaders:
Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2019, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.
GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.
GROMACS: gmx mdrun, version 2021.3
Executable: /usr/local/gromacs/bin/gmx
Data prefix: /usr/local/gromacs
Working dir: /home/adit/MySoftware/CMMDE/test/larutan/SistemLarutan
Process ID: 58361
Command line:
gmx -quiet mdrun -deffnm npt -ntmpi 1 -v true
GROMACS version: 2021.3
Verified release checksum is c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb
Precision: mixed
Memory model: 64 bit
MPI library: thread_mpi
OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support: disabled
SIMD instructions: AVX2_256
FFT library: fftw-3.3.8-sse2-avx-avx2-avx2_128
RDTSCP usage: enabled
TNG support: enabled
Hwloc support: disabled
Tracing support: disabled
C compiler: /usr/bin/cc GNU 9.3.0
C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG
C++ compiler: /usr/bin/c++ GNU 9.3.0
C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG
Running on 1 node with total 4 cores, 8 logical cores
Hardware detected:
CPU info:
Vendor: Intel
Brand: 11th Gen Intel(R) Core(TM) i7-1165G7 @ 2.80GHz
Family: 6 Model: 140 Stepping: 1
Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
Number of AVX-512 FMA units: 1 (AVX2 is faster w/o 2 AVX-512 FMA units)
Hardware topology: Basic
Sockets, cores, and logical processors:
Socket 0: [ 0 4] [ 1 5] [ 2 6] [ 3 7]
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
Lindahl
GROMACS: High performance molecular simulations through multi-level
parallelism from laptops to supercomputers
SoftwareX 1 (2015) pp. 19-25
-------- -------- --- Thank You --- -------- --------
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
GROMACS
In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
-------- -------- --- Thank You --- -------- --------
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
GROMACS 4.5: a high-throughput and highly parallel open source molecular
simulation toolkit
Bioinformatics 29 (2013) pp. 845-54
-------- -------- --- Thank You --- -------- --------
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
molecular simulation
J. Chem. Theory Comput. 4 (2008) pp. 435-447
-------- -------- --- Thank You --- -------- --------
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
Berendsen
GROMACS: Fast, Flexible and Free
J. Comp. Chem. 26 (2005) pp. 1701-1719
-------- -------- --- Thank You --- -------- --------
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
E. Lindahl and B. Hess and D. van der Spoel
GROMACS 3.0: A package for molecular simulation and trajectory analysis
J. Mol. Mod. 7 (2001) pp. 306-317
-------- -------- --- Thank You --- -------- --------
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
H. J. C. Berendsen, D. van der Spoel and R. van Drunen
GROMACS: A message-passing parallel molecular dynamics implementation
Comp. Phys. Comm. 91 (1995) pp. 43-56
-------- -------- --- Thank You --- -------- --------
++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++
https://doi.org/10.5281/zenodo.5053201
-------- -------- --- Thank You --- -------- --------
The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1
Input Parameters:
integrator = md
tinit = 0
dt = 0.002
nsteps = 100000
init-step = 0
simulation-part = 1
mts = false
comm-mode = Linear
nstcomm = 100
bd-fric = 0
ld-seed = 2113600431
emtol = 10
emstep = 0.01
niter = 20
fcstep = 0
nstcgsteep = 1000
nbfgscorr = 10
rtpi = 0.05
nstxout = 500
nstvout = 500
nstfout = 0
nstlog = 500
nstcalcenergy = 100
nstenergy = 500
nstxout-compressed = 0
compressed-x-precision = 1000
cutoff-scheme = Verlet
nstlist = 10
pbc = xyz
periodic-molecules = false
verlet-buffer-tolerance = 0.005
rlist = 0.711399
coulombtype = PME
coulomb-modifier = Potential-shift
rcoulomb-switch = 0
rcoulomb = 0.711399
epsilon-r = 1
epsilon-rf = inf
vdw-type = Cut-off
vdw-modifier = Potential-shift
rvdw-switch = 0
rvdw = 0.711399
DispCorr = EnerPres
table-extension = 1
fourierspacing = 0.16
fourier-nx = 12
fourier-ny = 12
fourier-nz = 12
pme-order = 4
ewald-rtol = 1e-05
ewald-rtol-lj = 0.001
lj-pme-comb-rule = Geometric
ewald-geometry = 0
epsilon-surface = 0
tcoupl = V-rescale
nsttcouple = 10
nh-chain-length = 0
print-nose-hoover-chain-variables = false
pcoupl = Berendsen
pcoupltype = Isotropic
nstpcouple = 10
tau-p = 2
compressibility (3x3):
compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00}
compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00}
compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05}
ref-p (3x3):
ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00}
ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00}
ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00}
refcoord-scaling = COM
posres-com (3):
posres-com[0]= 0.00000e+00
posres-com[1]= 0.00000e+00
posres-com[2]= 0.00000e+00
posres-comB (3):
posres-comB[0]= 0.00000e+00
posres-comB[1]= 0.00000e+00
posres-comB[2]= 0.00000e+00
QMMM = false
qm-opts:
ngQM = 0
constraint-algorithm = Lincs
continuation = true
Shake-SOR = false
shake-tol = 0.0001
lincs-order = 4
lincs-iter = 1
lincs-warnangle = 30
nwall = 0
wall-type = 9-3
wall-r-linpot = -1
wall-atomtype[0] = -1
wall-atomtype[1] = -1
wall-density[0] = 0
wall-density[1] = 0
wall-ewald-zfac = 3
pull = false
awh = false
rotation = false
interactiveMD = false
disre = No
disre-weighting = Conservative
disre-mixed = false
dr-fc = 1000
dr-tau = 0
nstdisreout = 100
orire-fc = 0
orire-tau = 0
nstorireout = 100
free-energy = no
cos-acceleration = 0
deform (3x3):
deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
simulated-tempering = false
swapcoords = no
userint1 = 0
userint2 = 0
userint3 = 0
userint4 = 0
userreal1 = 0
userreal2 = 0
userreal3 = 0
userreal4 = 0
applied-forces:
electric-field:
x:
E0 = 0
omega = 0
t0 = 0
sigma = 0
y:
E0 = 0
omega = 0
t0 = 0
sigma = 0
z:
E0 = 0
omega = 0
t0 = 0
sigma = 0
density-guided-simulation:
active = false
group = protein
similarity-measure = inner-product
atom-spreading-weight = unity
force-constant = 1e+09
gaussian-transform-spreading-width = 0.2
gaussian-transform-spreading-range-in-multiples-of-width = 4
reference-density-filename = reference.mrc
nst = 1
normalize-densities = true
adaptive-force-scaling = false
adaptive-force-scaling-time-constant = 4
shift-vector =
transformation-matrix =
grpopts:
nrdf: 957
ref-t: 298.15
tau-t: 0.1
annealing: No
annealing-npoints: 0
acc: 0 0 0
nfreeze: N N N
energygrp-flags[ 0]: 0
Changing nstlist from 10 to 40, rlist from 0.711399 to 0.798399
Using 1 MPI thread
Using 1 OpenMP thread
NOTE: Thread affinity was not set.
System total charge: -0.000
Will do PME sum in reciprocal space for electrostatic interactions.
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen
A smooth particle mesh Ewald method
J. Chem. Phys. 103 (1995) pp. 8577-8592
-------- -------- --- Thank You --- -------- --------
Using a Gaussian width (1/beta) of 0.227763 nm for Ewald
Potential shift: LJ r^-12: -5.952e+01 r^-6: -7.715e+00, Ewald -1.406e-05
Initialized non-bonded Ewald tables, spacing: 7.87e-04 size: 905
Generated table with 899 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 899 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 899 data points for 1-4 LJ12.
Tabscale = 500 points/nm
Long Range LJ corr.: <C6> 4.1484e-04
Using SIMD 4x8 nonbonded short-range kernels
Using a dual 4x8 pair-list setup updated with dynamic pruning:
outer list: updated every 40 steps, buffer 0.087 nm, rlist 0.798 nm
inner list: updated every 12 steps, buffer 0.002 nm, rlist 0.713 nm
At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
outer list: updated every 40 steps, buffer 0.197 nm, rlist 0.908 nm
inner list: updated every 12 steps, buffer 0.040 nm, rlist 0.751 nm
Using Lorentz-Berthelot Lennard-Jones combination rule
Initializing LINear Constraint Solver
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
LINCS: A Linear Constraint Solver for molecular simulations
J. Comp. Chem. 18 (1997) pp. 1463-1472
-------- -------- --- Thank You --- -------- --------
The number of constraints is 252
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
G. Bussi, D. Donadio and M. Parrinello
Canonical sampling through velocity rescaling
J. Chem. Phys. 126 (2007) pp. 014101
-------- -------- --- Thank You --- -------- --------
There are: 404 Atoms
Center of mass motion removal mode is Linear
We have the following groups for center of mass motion removal:
0: rest
Started mdrun on rank 0 Thu Apr 28 23:05:51 2022
Step Time
0 0.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.28687e+01 3.52914e+02 5.89520e+01 4.17817e+01 -6.62741e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.62775e+03 -7.23033e+01 -1.83219e+02 -2.35482e+03 1.44355e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.59384e+03 1.28503e+03 -4.30881e+03 -4.30790e+03 3.22996e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.14407e+02 -1.59847e+03 3.22345e-06
Step Time
500 1.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.69071e+01 3.61770e+02 8.04001e+01 5.32458e+01 -6.89563e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66932e+03 -8.99613e+01 -1.84838e+02 -2.26823e+03 1.75796e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.48112e+03 1.20623e+03 -4.27489e+03 -4.31433e+03 3.03189e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.27045e+02 2.38154e+02 3.15689e-06
Step Time
1000 2.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.64635e+01 3.15663e+02 1.02469e+02 6.62936e+01 -6.83535e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68821e+03 -8.90752e+01 -1.86640e+02 -2.34687e+03 1.23874e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.66286e+03 1.19129e+03 -4.47157e+03 -4.31026e+03 2.99435e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.41239e+02 -4.57639e+02 2.99659e-06
Step Time
1500 3.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
8.38283e+01 2.92177e+02 9.58502e+01 5.66282e+01 -6.88802e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68167e+03 -4.19018e+01 -1.88735e+02 -2.40343e+03 1.32326e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.66182e+03 1.14176e+03 -4.52006e+03 -4.31071e+03 2.86985e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.57914e+02 1.28795e+03 2.90752e-06
Step Time
2000 4.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.56628e+01 3.47447e+02 1.12829e+02 6.08477e+01 -6.90962e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67202e+03 -7.00340e+01 -1.89711e+02 -2.41392e+03 1.46439e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.63937e+03 1.21697e+03 -4.42240e+03 -4.30876e+03 3.05889e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.65752e+02 -1.57313e+02 3.60054e-06
Step Time
2500 5.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.43289e+01 3.08856e+02 8.67554e+01 4.15856e+01 -6.79139e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65231e+03 -1.31523e+01 -1.89950e+02 -2.54620e+03 1.59237e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.75764e+03 1.18638e+03 -4.57126e+03 -4.30943e+03 2.98200e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.67673e+02 1.04296e+03 2.64955e-06
Step Time
3000 6.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.08045e+01 3.08209e+02 8.95196e+01 6.09786e+01 -6.86864e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66925e+03 2.64739e+01 -1.90477e+02 -2.51475e+03 1.32957e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.70241e+03 1.13641e+03 -4.56600e+03 -4.30956e+03 2.85639e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.71926e+02 1.25526e+03 2.01701e-06
Step Time
3500 7.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.34242e+01 3.16334e+02 9.34748e+01 6.15567e+01 -6.85002e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.69257e+03 -5.66257e+01 -1.91410e+02 -2.43785e+03 1.31970e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.72855e+03 1.24013e+03 -4.48841e+03 -4.30860e+03 3.11711e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.79477e+02 9.89268e+02 3.29421e-06
Step Time
4000 8.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.79599e+01 3.08342e+02 7.34818e+01 5.65115e+01 -6.89715e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66534e+03 -2.23100e+02 -1.91427e+02 -2.29640e+03 1.27093e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.75977e+03 1.15571e+03 -4.60406e+03 -4.30718e+03 2.90491e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.79622e+02 -1.53953e+03 2.67102e-06
Step Time
4500 9.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.59746e+01 3.22102e+02 1.05477e+02 6.58136e+01 -7.03141e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68562e+03 -7.67844e+01 -1.93380e+02 -2.45019e+03 1.30373e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.72327e+03 1.07047e+03 -4.65280e+03 -4.30163e+03 2.69066e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.95557e+02 -8.04666e+01 2.75035e-06
Step Time
5000 10.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.68375e+01 3.35808e+02 8.56136e+01 4.46500e+01 -6.87358e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66248e+03 -5.33939e+01 -1.91238e+02 -2.47295e+03 1.37287e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.72675e+03 1.18511e+03 -4.54163e+03 -4.30382e+03 2.97882e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.78086e+02 1.00860e+02 2.86014e-06
Step Time
5500 11.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.91715e+01 3.31100e+02 8.06545e+01 6.18605e+01 -6.86861e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67910e+03 -8.50945e+01 -1.90629e+02 -2.37860e+03 1.30446e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.66706e+03 1.14914e+03 -4.51793e+03 -4.30513e+03 2.88838e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.73157e+02 -2.16494e+03 3.24122e-06
Step Time
6000 12.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.64825e+01 3.29484e+02 1.03690e+02 5.85232e+01 -6.79968e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66402e+03 -6.35960e+01 -1.91053e+02 -2.44436e+03 1.28386e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.68326e+03 1.17009e+03 -4.51317e+03 -4.30702e+03 2.94106e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.76588e+02 2.43733e+02 2.88534e-06
Step Time
6500 13.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.70243e+01 3.35525e+02 9.29683e+01 4.70922e+01 -6.81203e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65031e+03 -5.19895e+01 -1.90951e+02 -2.51858e+03 1.36462e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.74957e+03 1.15233e+03 -4.59724e+03 -4.31048e+03 2.89642e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.75760e+02 4.54220e+02 3.16183e-06
Step Time
7000 14.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.17841e+01 4.13662e+02 7.01565e+01 5.11579e+01 -6.82657e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65829e+03 -1.32394e+02 -1.89039e+02 -2.38837e+03 1.43794e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.64436e+03 1.14295e+03 -4.50142e+03 -4.30341e+03 2.87283e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.60355e+02 -2.10882e+03 2.83299e-06
Step Time
7500 15.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.88948e+01 3.31823e+02 5.72996e+01 5.33430e+01 -6.88087e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66499e+03 -9.13299e+01 -1.92556e+02 -2.35008e+03 1.38329e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.66614e+03 1.12380e+03 -4.54235e+03 -4.30133e+03 2.82470e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.88808e+02 -8.03879e+02 2.43557e-06
Step Time
8000 16.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.09023e+01 3.16046e+02 8.93139e+01 5.36070e+01 -6.89952e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67605e+03 -6.15000e+01 -1.91775e+02 -2.45727e+03 1.23252e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.75037e+03 1.18123e+03 -4.56914e+03 -4.30763e+03 2.96906e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.82446e+02 4.59255e+02 2.61385e-06
Step Time
8500 17.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.10397e+01 3.07608e+02 9.52777e+01 6.28405e+01 -6.91390e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67842e+03 -8.35532e+00 -1.92023e+02 -2.39204e+03 1.51729e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.60925e+03 1.12210e+03 -4.48715e+03 -4.31094e+03 2.82043e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.84465e+02 2.09849e+03 3.45682e-06
Step Time
9000 18.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.38926e+01 2.97404e+02 9.32956e+01 6.16123e+01 -6.92230e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67793e+03 -6.99525e+01 -1.93452e+02 -2.46546e+03 1.43791e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.75372e+03 1.05565e+03 -4.69807e+03 -4.30706e+03 2.65342e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.96141e+02 8.94227e+02 2.67456e-06
Step Time
9500 19.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.28888e+01 3.46184e+02 1.24467e+02 6.48046e+01 -7.01380e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.69316e+03 -7.83468e+01 -1.91244e+02 -2.41122e+03 1.52963e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.62968e+03 1.09606e+03 -4.53362e+03 -4.30281e+03 2.75497e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.78132e+02 6.91844e+02 2.66217e-06
Step Time
10000 20.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.77579e+01 3.21388e+02 1.15469e+02 6.22916e+01 -6.86095e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65860e+03 -1.21148e+02 -1.91705e+02 -2.38605e+03 1.32497e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.68496e+03 1.17438e+03 -4.51059e+03 -4.31003e+03 2.95183e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.81879e+02 -1.84912e+02 2.71060e-06
Step Time
10500 21.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
7.40382e+01 3.01024e+02 1.07809e+02 5.98763e+01 -6.87490e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67827e+03 -1.30607e+02 -1.91758e+02 -2.28182e+03 1.56679e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.58991e+03 1.20044e+03 -4.38946e+03 -4.30995e+03 3.01734e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.82304e+02 7.75361e+02 2.91599e-06
Step Time
11000 22.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
8.54923e+01 3.05336e+02 9.56034e+01 6.24835e+01 -6.89743e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66887e+03 -6.18152e+01 -1.88497e+02 -2.35218e+03 1.32038e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.59731e+03 1.19233e+03 -4.40497e+03 -4.30215e+03 2.99696e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.56016e+02 1.61700e+02 2.52047e-06
Step Time
11500 23.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.43824e+01 3.11493e+02 1.00793e+02 5.70340e+01 -6.85817e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68039e+03 -6.62719e+01 -1.88060e+02 -2.47369e+03 1.36449e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.74512e+03 1.20372e+03 -4.54140e+03 -4.30608e+03 3.02558e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.52523e+02 -1.82604e+03 2.66424e-06
Step Time
12000 24.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.57472e+01 3.19802e+02 7.48492e+01 6.23478e+01 -6.79080e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66968e+03 -8.01446e+01 -1.89205e+02 -2.41773e+03 1.40135e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.72066e+03 1.23818e+03 -4.48248e+03 -4.30649e+03 3.11221e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.61685e+02 -4.98814e+02 2.76364e-06
Step Time
12500 25.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.22560e+01 3.19410e+02 9.17160e+01 6.15506e+01 -7.00154e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.69653e+03 -5.23434e+01 -1.89450e+02 -2.42136e+03 1.44732e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.69702e+03 1.25334e+03 -4.44368e+03 -4.31105e+03 3.15031e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.63651e+02 3.88863e+02 2.96176e-06
Step Time
13000 26.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
8.04900e+01 3.08934e+02 9.85420e+01 6.06183e+01 -7.01606e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.69528e+03 -7.82301e+01 -1.89799e+02 -2.36941e+03 1.26015e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.66514e+03 1.07192e+03 -4.59322e+03 -4.30036e+03 2.69429e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.66461e+02 3.08075e+03 2.32963e-06
Step Time
13500 27.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.31324e+01 4.05134e+02 9.81235e+01 4.71705e+01 -6.71626e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66296e+03 -1.24109e+02 -1.89111e+02 -2.43372e+03 1.45909e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.66715e+03 1.15388e+03 -4.51327e+03 -4.29977e+03 2.90031e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.60929e+02 -2.29845e+03 2.89149e-06
Step Time
14000 28.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.18754e+01 3.05667e+02 7.98246e+01 6.61573e+01 -6.99625e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67776e+03 -6.13487e+01 -1.90500e+02 -2.43081e+03 1.26822e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.74707e+03 1.21374e+03 -4.53332e+03 -4.30233e+03 3.05078e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.72111e+02 -8.26663e+02 3.64873e-06
Step Time
14500 29.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.87614e+01 3.28083e+02 7.56880e+01 4.57401e+01 -6.71568e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63512e+03 -1.18363e+01 -1.91102e+02 -2.49515e+03 1.23123e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.71853e+03 1.23252e+03 -4.48601e+03 -4.29848e+03 3.09798e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.76983e+02 -5.74473e+01 2.20887e-06
Step Time
15000 30.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
8.53135e+01 3.51366e+02 1.01350e+02 5.74613e+01 -6.85214e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66060e+03 -6.81846e+01 -1.91140e+02 -2.42049e+03 1.44414e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.60736e+03 1.16307e+03 -4.44429e+03 -4.29772e+03 2.92340e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.77287e+02 1.07713e+02 2.99419e-06
Step Time
15500 31.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
8.46351e+01 3.51862e+02 7.78869e+01 4.38803e+01 -6.81619e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65676e+03 -1.60365e+01 -1.91135e+02 -2.45103e+03 1.45072e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.61844e+03 1.18925e+03 -4.42919e+03 -4.29603e+03 2.98922e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.77250e+02 1.18631e+03 2.64054e-06
Step Time
16000 32.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.75546e+01 3.20739e+02 7.03229e+01 4.45857e+01 -6.80814e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64613e+03 -4.05791e+01 -1.91073e+02 -2.49621e+03 1.43528e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.73407e+03 1.12012e+03 -4.61395e+03 -4.29513e+03 2.81546e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.76749e+02 1.88215e+03 2.73932e-06
Step Time
16500 33.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.82955e+01 2.45108e+02 9.76407e+01 6.47010e+01 -6.85653e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67057e+03 -1.13083e+02 -1.91185e+02 -2.34089e+03 1.45361e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.71147e+03 1.06383e+03 -4.64764e+03 -4.30264e+03 2.67398e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.77653e+02 -1.25757e+03 2.78611e-06
Step Time
17000 34.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
7.39263e+01 3.38216e+02 7.87654e+01 5.57224e+01 -6.91602e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68049e+03 -1.35336e+02 -1.91202e+02 -2.33143e+03 1.55863e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.64289e+03 1.26116e+03 -4.38172e+03 -4.30198e+03 3.16997e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.77796e+02 1.17919e+03 2.92171e-06
Step Time
17500 35.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
7.66475e+01 3.08577e+02 1.06809e+02 6.37647e+01 -6.88224e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66733e+03 -2.31716e+00 -1.91505e+02 -2.45809e+03 1.41065e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.62925e+03 1.26167e+03 -4.36758e+03 -4.30296e+03 3.17126e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.80253e+02 1.30929e+03 2.81758e-06
Step Time
18000 36.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.73537e+01 2.95484e+02 1.07584e+02 5.05680e+01 -6.68877e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63510e+03 -7.33433e+01 -1.90116e+02 -2.45716e+03 1.22662e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.72876e+03 1.23766e+03 -4.49110e+03 -4.30775e+03 3.11089e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.69012e+02 -1.48657e+03 3.30707e-06
Step Time
18500 37.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.65643e+01 3.15687e+02 8.24753e+01 6.02998e+01 -6.99839e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.69264e+03 -1.21577e+02 -1.91322e+02 -2.38583e+03 1.29004e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.76433e+03 1.16682e+03 -4.59751e+03 -4.30084e+03 2.93283e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.78764e+02 -7.80985e+02 2.85898e-06
Step Time
19000 38.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.23600e+01 3.24840e+02 9.91870e+01 5.67500e+01 -6.68457e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63158e+03 -7.73731e+01 -1.91273e+02 -2.37936e+03 1.32773e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.61036e+03 1.14728e+03 -4.46309e+03 -4.29906e+03 2.88371e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.78365e+02 -4.42533e+02 2.45567e-06
Step Time
19500 39.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.29156e+01 3.05165e+02 1.28807e+02 6.08802e+01 -6.78868e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65414e+03 -2.45536e+01 -1.90878e+02 -2.42252e+03 1.39923e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.61120e+03 1.23797e+03 -4.37323e+03 -4.29751e+03 3.11168e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.75169e+02 9.46712e+01 3.59100e-06
Step Time
20000 40.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.55270e+01 4.07993e+02 1.00092e+02 7.39936e+01 -6.96578e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.69350e+03 -2.77306e+01 -1.89758e+02 -2.55349e+03 1.35698e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.68814e+03 1.18258e+03 -4.50557e+03 -4.29612e+03 2.97244e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.66128e+02 1.31283e+03 3.18189e-06
Step Time
20500 41.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.42569e+01 3.40301e+02 8.23182e+01 6.05741e+01 -6.85876e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65723e+03 -1.98425e+02 -1.89451e+02 -2.33314e+03 1.42855e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.70480e+03 1.23776e+03 -4.46703e+03 -4.30169e+03 3.11115e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.63657e+02 -2.01539e+03 3.58703e-06
Step Time
21000 42.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.94804e+01 3.45241e+02 8.61119e+01 5.14802e+01 -6.83426e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65425e+03 -5.20330e+01 -1.90137e+02 -2.45134e+03 1.44130e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.66815e+03 1.21191e+03 -4.45624e+03 -4.29551e+03 3.04618e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.69183e+02 3.53541e+02 3.20035e-06
Step Time
21500 43.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.92881e+01 3.16737e+02 9.22188e+01 6.75285e+01 -6.86892e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66647e+03 -3.77100e+01 -1.90627e+02 -2.46236e+03 1.21581e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.70668e+03 1.23785e+03 -4.46883e+03 -4.30169e+03 3.11136e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.73139e+02 5.65599e+02 2.88250e-06
Step Time
22000 44.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
8.41554e+01 4.11236e+02 1.01223e+02 5.63496e+01 -6.83474e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66177e+03 -8.20091e+01 -1.89604e+02 -2.40636e+03 1.55481e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.53814e+03 1.13451e+03 -4.40363e+03 -4.29521e+03 2.85162e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.64887e+02 1.48319e+03 3.04423e-06
Step Time
22500 45.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
7.35425e+01 2.97519e+02 1.04689e+02 7.11875e+01 -6.95615e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.69050e+03 -7.73944e+01 -1.87384e+02 -2.39115e+03 1.59487e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.64696e+03 1.26857e+03 -4.37839e+03 -4.30577e+03 3.18858e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.47143e+02 6.90973e+02 4.29827e-06
Step Time
23000 46.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.80680e+01 2.86580e+02 7.80570e+01 5.82886e+01 -6.93721e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68579e+03 -3.10639e+01 -1.89177e+02 -2.44829e+03 1.51832e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.73843e+03 1.14676e+03 -4.59167e+03 -4.29825e+03 2.88241e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.61459e+02 -1.03504e+02 3.04547e-06
Step Time
23500 47.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.69936e+01 3.45293e+02 8.88452e+01 7.95938e+01 -7.10441e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.69422e+03 -9.95707e+01 -1.91100e+02 -2.46704e+03 1.42623e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.74569e+03 1.18145e+03 -4.56423e+03 -4.29296e+03 2.96961e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.76970e+02 5.50966e+01 3.75993e-06
Step Time
24000 48.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.25243e+01 3.46220e+02 8.26231e+01 4.04328e+01 -6.79598e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66911e+03 -3.36553e+01 -1.90500e+02 -2.44683e+03 1.25455e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.69963e+03 1.09208e+03 -4.60755e+03 -4.29113e+03 2.74498e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.72113e+02 1.29852e+03 2.88084e-06
Step Time
24500 49.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.27508e+01 3.87204e+02 8.24976e+01 6.11779e+01 -6.79799e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66712e+03 -4.59168e+01 -1.90354e+02 -2.47603e+03 1.32099e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.68050e+03 1.20567e+03 -4.47483e+03 -4.29567e+03 3.03049e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.70935e+02 -6.38515e+02 3.08744e-06
Step Time
25000 50.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.66855e+01 3.40965e+02 9.57982e+01 5.36544e+01 -6.83762e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65481e+03 -7.55668e+01 -1.89634e+02 -2.36020e+03 1.40833e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.59911e+03 1.19636e+03 -4.40275e+03 -4.29738e+03 3.00708e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.65130e+02 -2.91562e+02 2.36279e-06
Step Time
25500 51.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.18795e+01 2.77600e+02 9.55315e+01 6.60733e+01 -6.91070e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67246e+03 6.26396e+00 -1.89557e+02 -2.53780e+03 1.19824e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.79955e+03 1.22213e+03 -4.57743e+03 -4.30030e+03 3.07185e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.64511e+02 6.00122e+02 3.39728e-06
Step Time
26000 52.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.49321e+01 2.85035e+02 6.30276e+01 4.92917e+01 -6.82943e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67333e+03 -2.53225e+01 -1.89809e+02 -2.39956e+03 1.45529e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.68703e+03 1.15366e+03 -4.53337e+03 -4.29586e+03 2.89976e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.66535e+02 4.10147e+02 3.26457e-06
Step Time
26500 53.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.31424e+01 3.12313e+02 8.63708e+01 6.12802e+01 -6.91370e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66857e+03 -8.38329e+01 -1.87585e+02 -2.31695e+03 1.47411e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.60333e+03 1.11953e+03 -4.48380e+03 -4.28933e+03 2.81396e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.48742e+02 -9.58371e+02 2.80250e-06
Step Time
27000 54.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.04777e+01 2.96711e+02 9.78876e+01 5.63859e+01 -6.89119e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67089e+03 -8.49891e+01 -1.87545e+02 -2.38272e+03 1.40237e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.70134e+03 1.16660e+03 -4.53474e+03 -4.29815e+03 2.93229e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.48425e+02 -7.05382e+02 3.84055e-06
Step Time
27500 55.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.20571e+01 3.24660e+02 8.05693e+01 4.22939e+01 -6.84573e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65658e+03 -1.02783e+02 -1.88019e+02 -2.44543e+03 1.21289e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.78879e+03 1.19627e+03 -4.59252e+03 -4.29586e+03 3.00686e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.52197e+02 -5.06193e+02 2.74564e-06
Step Time
28000 56.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.43926e+01 3.06889e+02 9.34556e+01 6.77437e+01 -6.95248e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68271e+03 -9.45332e+01 -1.89458e+02 -2.37237e+03 1.28675e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.69487e+03 1.17473e+03 -4.52014e+03 -4.29683e+03 2.95273e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.63714e+02 -6.22483e+02 3.21043e-06
Step Time
28500 57.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.22719e+01 2.81780e+02 1.04370e+02 6.88726e+01 -7.05276e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.70541e+03 4.83086e+01 -1.89166e+02 -2.43142e+03 1.42665e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.63478e+03 1.13160e+03 -4.50318e+03 -4.29725e+03 2.84430e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.61376e+02 2.42016e+03 3.47187e-06
Step Time
29000 58.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.25705e+01 3.14871e+02 7.94175e+01 5.38901e+01 -6.80064e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65324e+03 -1.96092e+01 -1.89399e+02 -2.45769e+03 1.55736e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.67025e+03 1.15367e+03 -4.51658e+03 -4.29629e+03 2.89978e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.63239e+02 -4.86786e+01 2.53407e-06
Step Time
29500 59.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.08396e+01 2.99768e+02 9.29255e+01 6.18584e+01 -6.85085e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.69428e+03 -5.84385e+01 -1.86872e+02 -2.32559e+03 1.66557e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.60009e+03 1.21054e+03 -4.38955e+03 -4.29748e+03 3.04273e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.43081e+02 -8.26016e+02 3.16449e-06
Step Time
30000 60.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.55490e+01 3.35547e+02 9.61428e+01 5.91918e+01 -6.97999e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68284e+03 -1.26197e+02 -1.87413e+02 -2.30865e+03 1.40729e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.63492e+03 1.22065e+03 -4.41428e+03 -4.29799e+03 3.06813e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.47370e+02 7.23075e+01 2.87993e-06
Step Time
30500 61.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.14722e+01 3.04974e+02 8.26683e+01 5.92549e+01 -6.93977e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67920e+03 -3.80618e+01 -1.86788e+02 -2.34957e+03 1.32660e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.62953e+03 1.21660e+03 -4.41293e+03 -4.29481e+03 3.05796e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.42418e+02 2.05623e+03 2.84340e-06
Step Time
31000 62.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.30209e+01 2.86073e+02 1.03765e+02 6.45650e+01 -6.83274e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66803e+03 -9.16234e+01 -1.88566e+02 -2.42697e+03 1.36611e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.75799e+03 1.14476e+03 -4.61322e+03 -4.29600e+03 2.87740e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.56565e+02 -1.64232e+03 2.91862e-06
Step Time
31500 63.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
7.37928e+01 2.66120e+02 9.58496e+01 6.85295e+01 -6.90907e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67022e+03 -2.22153e+01 -1.89905e+02 -2.46972e+03 1.31676e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.72301e+03 1.21881e+03 -4.50419e+03 -4.29484e+03 3.06352e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.67315e+02 1.01971e+02 2.67874e-06
Step Time
32000 64.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.96067e+01 3.14815e+02 1.01126e+02 6.46954e+01 -6.90974e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67481e+03 4.78948e+01 -1.88607e+02 -2.49054e+03 1.34147e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.64858e+03 1.22151e+03 -4.42707e+03 -4.29884e+03 3.07030e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.56893e+02 1.08939e+03 3.95968e-06
Step Time
32500 65.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.46188e+01 2.89267e+02 1.10071e+02 5.64571e+01 -6.83681e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65829e+03 -1.43974e+02 -1.89782e+02 -2.37250e+03 1.38803e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.72216e+03 1.15417e+03 -4.56799e+03 -4.29751e+03 2.90104e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.66324e+02 -2.13167e+03 3.13810e-06
Step Time
33000 66.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.38175e+01 2.71521e+02 6.36117e+01 5.22863e+01 -6.77901e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65841e+03 -5.32219e+01 -1.90102e+02 -2.41247e+03 1.52190e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.71755e+03 1.14786e+03 -4.56969e+03 -4.29334e+03 2.88518e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.68900e+02 -4.66096e+02 2.77880e-06
Step Time
33500 67.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.83162e+01 3.20451e+02 8.65462e+01 5.09608e+01 -6.78649e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65162e+03 -3.42165e+01 -1.88878e+02 -2.41759e+03 1.49220e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.63359e+03 1.11244e+03 -4.52116e+03 -4.28962e+03 2.79614e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.59065e+02 1.00496e+03 2.35563e-06
Step Time
34000 68.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.61459e+01 3.54296e+02 9.39737e+01 4.74169e+01 -6.76617e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65046e+03 -1.03632e+02 -1.87950e+02 -2.47082e+03 1.29284e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.74851e+03 1.23213e+03 -4.51638e+03 -4.28776e+03 3.09701e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.51651e+02 -1.66875e+03 3.48511e-06
Step Time
34500 69.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.85393e+01 2.79930e+02 8.54869e+01 6.33965e+01 -6.86405e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67619e+03 -6.40903e+01 -1.87573e+02 -2.43794e+03 1.51877e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.74343e+03 1.15783e+03 -4.58560e+03 -4.29021e+03 2.91024e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.48643e+02 -7.54469e+01 2.95345e-06
Step Time
35000 70.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
7.30438e+01 3.81288e+02 8.48050e+01 6.29558e+01 -6.92603e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.69128e+03 -9.83488e+01 -1.88997e+02 -2.32907e+03 1.25967e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.58656e+03 1.19650e+03 -4.39006e+03 -4.28801e+03 3.00744e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.60017e+02 6.63533e+02 2.81263e-06
Step Time
35500 71.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.30160e+01 3.71890e+02 9.34331e+01 7.07198e+01 -6.94792e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68708e+03 -3.42186e+01 -1.90644e+02 -2.41407e+03 1.55242e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.59866e+03 1.26811e+03 -4.33055e+03 -4.28964e+03 3.18743e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.73275e+02 1.52123e+03 3.27567e-06
Step Time
36000 72.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.96131e+01 3.57325e+02 8.99001e+01 5.45266e+01 -6.95798e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67922e+03 -1.11519e+02 -1.88885e+02 -2.39128e+03 1.42812e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.67369e+03 1.24503e+03 -4.42866e+03 -4.28690e+03 3.12943e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.59122e+02 -1.21543e+03 3.17818e-06
Step Time
36500 73.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.20146e+01 2.95931e+02 9.85048e+01 6.57690e+01 -6.89344e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66537e+03 -6.04842e+01 -1.88453e+02 -2.36116e+03 1.37651e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.62248e+03 1.20409e+03 -4.41839e+03 -4.28788e+03 3.02651e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.55662e+02 -4.34545e+02 2.90414e-06
Step Time
37000 74.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.55142e+01 3.29817e+02 1.04900e+02 6.99379e+01 -6.90606e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68655e+03 -3.22381e+01 -1.88724e+02 -2.41976e+03 1.33009e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.63100e+03 1.17957e+03 -4.45143e+03 -4.29245e+03 2.96488e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.57832e+02 7.38307e+02 2.95506e-06
Step Time
37500 75.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.83294e+01 3.31570e+02 8.58966e+01 5.51010e+01 -6.84753e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66715e+03 -4.48924e+01 -1.87631e+02 -2.44046e+03 1.27423e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.68866e+03 1.13736e+03 -4.55130e+03 -4.28959e+03 2.85878e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.49107e+02 5.33587e+02 3.39710e-06
Step Time
38000 76.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.80734e+01 2.71171e+02 9.18095e+01 5.51501e+01 -6.88339e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66484e+03 -8.96518e+01 -1.89093e+02 -2.40157e+03 1.51780e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.72405e+03 1.14743e+03 -4.57662e+03 -4.29651e+03 2.88410e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.60788e+02 9.67756e+02 2.68101e-06
Step Time
38500 77.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.67852e+01 3.01722e+02 8.97460e+01 5.51170e+01 -6.95105e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.69039e+03 -5.79113e+01 -1.89482e+02 -2.39032e+03 1.39348e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.70233e+03 1.19519e+03 -4.50714e+03 -4.29801e+03 3.00414e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.63911e+02 1.35673e+03 3.70317e-06
Step Time
39000 78.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.35052e+01 3.13815e+02 9.22413e+01 6.59705e+01 -6.86326e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65985e+03 -6.67930e+01 -1.90455e+02 -2.35238e+03 1.42922e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.60789e+03 1.09467e+03 -4.51322e+03 -4.29437e+03 2.75148e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.71746e+02 1.31291e+02 3.70161e-06
Step Time
39500 79.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.03068e+01 2.90205e+02 8.34336e+01 6.70060e+01 -6.88228e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68246e+03 -1.50571e+02 -1.90143e+02 -2.26434e+03 1.43833e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.64962e+03 1.18888e+03 -4.46074e+03 -4.29677e+03 2.98827e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.69229e+02 -3.53159e+02 2.83438e-06
Step Time
40000 80.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.96159e+01 3.21110e+02 8.94281e+01 7.00041e+01 -6.95088e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67137e+03 -3.60992e+01 -1.89073e+02 -2.27285e+03 1.49839e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.49634e+03 1.13719e+03 -4.35915e+03 -4.28726e+03 2.85837e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.60623e+02 1.85846e+03 2.56865e-06
Step Time
40500 81.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.59991e+01 3.00843e+02 8.02490e+01 4.80534e+01 -6.76074e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64493e+03 -7.17585e+01 -1.88629e+02 -2.40682e+03 1.26610e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.70714e+03 1.23917e+03 -4.46797e+03 -4.29313e+03 3.11469e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.57072e+02 9.17970e+01 3.18373e-06
Step Time
41000 82.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.88000e+01 3.22047e+02 9.21918e+01 6.93657e+01 -7.05803e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.69785e+03 -3.82514e+01 -1.89906e+02 -2.46940e+03 1.44933e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.71513e+03 1.19683e+03 -4.51830e+03 -4.29517e+03 3.00827e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.67321e+02 2.11647e+03 2.58129e-06
Step Time
41500 83.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.88044e+01 2.75699e+02 7.83369e+01 5.35658e+01 -6.87653e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66269e+03 -6.92129e+01 -1.88863e+02 -2.35891e+03 1.39015e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.68113e+03 1.16109e+03 -4.52005e+03 -4.29146e+03 2.91842e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.58945e+02 1.50588e+03 2.33466e-06
Step Time
42000 84.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.98765e+01 2.82972e+02 6.79131e+01 5.36155e+01 -6.86698e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67864e+03 5.22520e+01 -1.89146e+02 -2.42372e+03 1.37179e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.65456e+03 1.23008e+03 -4.42449e+03 -4.29815e+03 3.09183e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.61210e+02 3.20275e+03 3.04307e-06
Step Time
42500 85.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.93929e+01 3.76928e+02 8.74142e+01 4.73551e+01 -6.76357e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64658e+03 -6.23155e+01 -1.86913e+02 -2.39113e+03 1.35546e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.60707e+03 1.15895e+03 -4.44812e+03 -4.28878e+03 2.91306e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.43405e+02 -1.06389e+03 2.46759e-06
Step Time
43000 86.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.63285e+01 3.21364e+02 9.42712e+01 5.01720e+01 -6.71716e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64052e+03 -6.17304e+01 -1.87819e+02 -2.47261e+03 1.35709e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.71156e+03 1.19633e+03 -4.51523e+03 -4.28650e+03 3.00701e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.50604e+02 -2.20860e+03 2.36674e-06
Step Time
43500 87.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.49484e+01 2.87998e+02 8.76304e+01 6.21996e+01 -6.91225e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66710e+03 -1.58535e+02 -1.88528e+02 -2.22802e+03 1.51562e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.60475e+03 1.07944e+03 -4.52532e+03 -4.29377e+03 2.71319e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.56263e+02 -1.08384e+03 2.67834e-06
Step Time
44000 88.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.39133e+01 3.50087e+02 8.10288e+01 4.95715e+01 -6.84947e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66707e+03 -5.49596e+01 -1.90219e+02 -2.30922e+03 1.34004e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.54972e+03 1.19488e+03 -4.35484e+03 -4.28904e+03 3.00337e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.69847e+02 -5.67591e+02 3.44507e-06
Step Time
44500 89.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.67697e+01 2.61070e+02 1.14362e+02 5.91092e+01 -6.78851e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65345e+03 -7.33260e+01 -1.90440e+02 -2.43076e+03 1.23242e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.75021e+03 1.15884e+03 -4.59137e+03 -4.29013e+03 2.91278e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.71625e+02 -1.30565e+03 3.77678e-06
Step Time
45000 90.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.10316e+01 3.27863e+02 8.98370e+01 4.69435e+01 -6.73123e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64223e+03 1.12149e+01 -1.91442e+02 -2.50020e+03 1.36210e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.67751e+03 1.10446e+03 -4.57304e+03 -4.28699e+03 2.77610e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.79742e+02 5.74903e+02 2.63194e-06
Step Time
45500 91.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.54271e+01 3.34792e+02 8.98398e+01 4.24347e+01 -6.70632e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64300e+03 -1.91082e+02 -1.91375e+02 -2.26778e+03 1.34630e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.65283e+03 1.17138e+03 -4.48144e+03 -4.28685e+03 2.94430e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.79200e+02 -2.05972e+03 2.83557e-06
Step Time
46000 92.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.89200e+01 3.40870e+02 8.34059e+01 6.28410e+01 -6.83184e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66559e+03 -1.00735e+02 -1.92095e+02 -2.37796e+03 1.29894e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.68728e+03 1.03130e+03 -4.65597e+03 -4.28254e+03 2.59221e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.85049e+02 -1.40400e+03 2.20316e-06
Step Time
46500 93.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.78275e+01 3.47226e+02 8.31880e+01 5.27246e+01 -6.80515e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65603e+03 -1.09172e+02 -1.92418e+02 -2.37439e+03 1.38640e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.67922e+03 1.18428e+03 -4.49493e+03 -4.28549e+03 2.97673e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.87684e+02 -4.67321e+02 2.93917e-06
Step Time
47000 94.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.68129e+01 2.95712e+02 9.54850e+01 5.47120e+01 -6.79119e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64829e+03 -4.29521e+01 -1.93097e+02 -2.48187e+03 1.52970e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.71731e+03 1.20338e+03 -4.51393e+03 -4.28448e+03 3.02474e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.93231e+02 4.56575e+02 2.46043e-06
Step Time
47500 95.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.30117e+01 2.73148e+02 8.27124e+01 6.69311e+01 -7.03948e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.71131e+03 -8.67306e+01 -1.92283e+02 -2.40978e+03 1.47780e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.77356e+03 1.24248e+03 -4.53107e+03 -4.28995e+03 3.12302e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.86585e+02 1.63537e+03 2.97189e-06
Step Time
48000 96.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.31561e+01 2.94298e+02 9.95484e+01 6.88751e+01 -6.93031e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68011e+03 -3.75061e+01 -1.90362e+02 -2.47020e+03 1.31112e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.72812e+03 1.28884e+03 -4.43928e+03 -4.28841e+03 3.23954e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.70998e+02 1.26017e+03 3.13352e-06
Step Time
48500 97.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.23200e+01 3.05832e+02 6.42749e+01 3.66723e+01 -6.81752e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65669e+03 -8.00643e+01 -1.89354e+02 -2.28743e+03 1.46343e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.60491e+03 1.18330e+03 -4.42161e+03 -4.28624e+03 2.97426e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.62881e+02 -1.44409e+00 2.54812e-06
Step Time
49000 98.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.90454e+01 3.47339e+02 8.70463e+01 6.10173e+01 -6.73724e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64418e+03 -7.86851e+01 -1.88791e+02 -2.46151e+03 1.37244e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.68822e+03 1.22482e+03 -4.46340e+03 -4.28320e+03 3.07862e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.58370e+02 -1.15511e+03 3.15123e-06
Step Time
49500 99.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.56818e+01 3.51628e+02 7.31889e+01 6.17981e+01 -6.88700e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68347e+03 -1.29290e+02 -1.87052e+02 -2.33690e+03 1.54116e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.65719e+03 1.20574e+03 -4.45146e+03 -4.28752e+03 3.03065e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.44504e+02 -1.49860e+03 3.26943e-06
Step Time
50000 100.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.99457e+01 3.28027e+02 8.90148e+01 5.35886e+01 -6.86697e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68196e+03 1.41357e+01 -1.88353e+02 -2.42617e+03 1.37880e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.64076e+03 1.13899e+03 -4.50176e+03 -4.28754e+03 2.86289e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.54862e+02 8.29680e+02 2.66872e-06
Step Time
50500 101.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.48702e+01 2.89744e+02 7.70977e+01 5.26183e+01 -6.82357e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65730e+03 -9.26472e+01 -1.90517e+02 -2.37142e+03 1.42542e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.71183e+03 1.05398e+03 -4.65785e+03 -4.28727e+03 2.64920e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.72252e+02 -9.18544e+02 2.48520e-06
Step Time
51000 102.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.34062e+01 3.21572e+02 6.89146e+01 5.42252e+01 -6.83327e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66523e+03 -8.09380e+01 -1.91557e+02 -2.36467e+03 1.32409e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.66871e+03 1.24000e+03 -4.42871e+03 -4.28564e+03 3.11677e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.80674e+02 4.77369e+02 3.79861e-06
Step Time
51500 103.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.20297e+01 3.30649e+02 5.87590e+01 3.75717e+01 -6.79119e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64770e+03 -6.57092e+01 -1.90365e+02 -2.43703e+03 1.25273e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.73331e+03 1.12951e+03 -4.60380e+03 -4.28573e+03 2.83907e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.71018e+02 1.41512e+03 2.39087e-06
Step Time
52000 104.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.67050e+01 2.87884e+02 9.22436e+01 5.75616e+01 -6.91233e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67233e+03 -2.33113e+01 -1.90101e+02 -2.41699e+03 1.50956e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.66430e+03 1.12728e+03 -4.53703e+03 -4.28598e+03 2.83344e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.68893e+02 9.96185e+02 3.03227e-06
Step Time
52500 105.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
7.82770e+01 2.76486e+02 8.45889e+01 6.28813e+01 -6.94113e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68599e+03 -3.75960e+01 -1.91089e+02 -2.49662e+03 1.34665e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.78133e+03 1.16002e+03 -4.62132e+03 -4.28491e+03 2.91573e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.76879e+02 4.33785e+02 2.96540e-06
Step Time
53000 106.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.36095e+01 2.43213e+02 8.88876e+01 7.53504e+01 -6.98134e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.69809e+03 -8.94930e+01 -1.90868e+02 -2.34063e+03 1.36981e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.72802e+03 1.20047e+03 -4.52754e+03 -4.28818e+03 3.01743e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.75089e+02 3.06214e+01 2.84721e-06
Step Time
53500 107.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.80584e+01 3.38377e+02 9.63547e+01 5.49924e+01 -6.73827e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63813e+03 -1.43576e+01 -1.91470e+02 -2.56398e+03 1.33252e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.72364e+03 1.16689e+03 -4.55675e+03 -4.27953e+03 2.93302e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.79969e+02 7.76549e+02 2.88743e-06
Step Time
54000 108.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.76263e+01 3.20239e+02 1.03930e+02 5.76777e+01 -6.81838e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66425e+03 1.33569e+01 -1.90194e+02 -2.45579e+03 1.45343e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.61888e+03 1.28187e+03 -4.33701e+03 -4.28477e+03 3.22201e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.69643e+02 2.00127e+03 3.54972e-06
Step Time
54500 109.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.93927e+01 2.90192e+02 8.75433e+01 5.52767e+01 -6.94916e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66969e+03 -1.28341e+02 -1.88700e+02 -2.33983e+03 1.35922e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.70518e+03 1.19971e+03 -4.50547e+03 -4.28579e+03 3.01551e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.57638e+02 2.39855e+02 2.30832e-06
Step Time
55000 110.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.19250e+01 3.37889e+02 8.43072e+01 4.26569e+01 -6.79483e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65372e+03 -1.32027e+02 -1.89741e+02 -2.34027e+03 1.57896e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.63787e+03 1.21824e+03 -4.41963e+03 -4.28123e+03 3.06209e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.65995e+02 -1.23260e+03 2.25264e-06
Step Time
55500 111.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.63524e+01 3.22167e+02 7.95185e+01 6.48100e+01 -6.98051e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68237e+03 -4.28675e+01 -1.89358e+02 -2.43499e+03 1.26838e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.70688e+03 1.07245e+03 -4.63443e+03 -4.28390e+03 2.69563e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.62913e+02 1.39125e+03 2.47220e-06
Step Time
56000 112.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.81233e+01 3.03758e+02 1.07531e+02 6.77318e+01 -6.90879e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67767e+03 -1.17441e+01 -1.89023e+02 -2.59387e+03 1.33985e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.80808e+03 1.16566e+03 -4.64242e+03 -4.28490e+03 2.92992e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.60227e+02 8.16149e+02 2.97659e-06
Step Time
56500 113.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.27943e+01 3.09103e+02 1.03682e+02 6.45843e+01 -6.94281e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66496e+03 -3.28352e+01 -1.90174e+02 -2.42264e+03 1.44622e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.64277e+03 1.18583e+03 -4.45694e+03 -4.28407e+03 2.98061e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.69480e+02 6.84459e+02 3.71878e-06
Step Time
57000 114.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.88337e+01 3.43360e+02 8.15904e+01 4.42726e+01 -6.84343e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65718e+03 -1.36788e+02 -1.91331e+02 -2.33333e+03 1.37259e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.67016e+03 1.21124e+03 -4.45892e+03 -4.28546e+03 3.04449e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.78843e+02 -1.17848e+03 3.17504e-06
Step Time
57500 115.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
8.25715e+01 3.32195e+02 8.93127e+01 6.76774e+01 -6.79550e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66898e+03 -8.97144e+01 -1.91009e+02 -2.40197e+03 1.38087e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.64863e+03 1.20545e+03 -4.44319e+03 -4.27375e+03 3.02993e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.76230e+02 1.30397e+02 3.04120e-06
Step Time
58000 116.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.23988e+01 3.21673e+02 7.92234e+01 4.89940e+01 -6.85475e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66869e+03 -3.41431e+00 -1.89811e+02 -2.46566e+03 1.27101e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.69504e+03 1.27394e+03 -4.42110e+03 -4.28105e+03 3.20208e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.66557e+02 5.23723e+02 3.02722e-06
Step Time
58500 117.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
7.29537e+01 3.37402e+02 7.78130e+01 4.57448e+01 -6.78020e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67846e+03 -4.00774e+01 -1.88911e+02 -2.37209e+03 1.41316e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.61109e+03 1.14207e+03 -4.46903e+03 -4.28359e+03 2.87062e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.59324e+02 1.31420e+03 2.71613e-06
Step Time
59000 118.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
2.97560e+01 2.96758e+02 8.24893e+01 5.36993e+01 -6.83210e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65370e+03 -1.21707e+02 -1.90665e+02 -2.32425e+03 1.44991e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.68945e+03 1.15389e+03 -4.53557e+03 -4.28113e+03 2.90033e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.73442e+02 -1.84329e+03 3.08924e-06
Step Time
59500 119.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.19420e+01 3.48394e+02 7.65722e+01 4.90735e+01 -6.94690e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66833e+03 -1.92092e+01 -1.89118e+02 -2.51012e+03 1.39759e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.71798e+03 1.11785e+03 -4.60013e+03 -4.27647e+03 2.80975e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.60990e+02 1.41479e+03 2.66580e-06
Step Time
60000 120.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.37389e+01 3.37629e+02 1.09382e+02 5.42939e+01 -6.88052e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65833e+03 -8.98556e+01 -1.88564e+02 -2.40951e+03 1.56637e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.64145e+03 1.11599e+03 -4.52547e+03 -4.27801e+03 2.80507e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.56551e+02 -3.70936e+02 2.60436e-06
Step Time
60500 121.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.97749e+01 2.95520e+02 8.52937e+01 5.03411e+01 -6.83581e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66161e+03 -1.07691e+02 -1.89180e+02 -2.41039e+03 1.45382e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.73940e+03 1.17547e+03 -4.56393e+03 -4.27696e+03 2.95458e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.61487e+02 2.30234e+02 3.96872e-06
Step Time
61000 122.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.32597e+01 4.09399e+02 9.37194e+01 4.77386e+01 -6.72582e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64842e+03 -9.60843e+01 -1.90457e+02 -2.35606e+03 1.48292e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.53535e+03 1.29676e+03 -4.23858e+03 -4.27728e+03 3.25945e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.71767e+02 -1.79141e+02 3.33821e-06
Step Time
61500 123.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.64330e+01 3.21509e+02 9.19389e+01 6.21648e+01 -7.05074e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.69101e+03 -5.82161e+01 -1.90480e+02 -2.46656e+03 1.48659e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.74261e+03 1.12060e+03 -4.62201e+03 -4.27226e+03 2.81666e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.71947e+02 -4.71426e+02 2.23874e-06
Step Time
62000 124.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.85164e+01 3.35819e+02 7.37387e+01 5.04868e+01 -6.75663e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65642e+03 -1.01407e+02 -1.90321e+02 -2.43332e+03 1.44992e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.74468e+03 1.17099e+03 -4.57368e+03 -4.27771e+03 2.94333e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.70662e+02 -2.17616e+02 2.91195e-06
Step Time
62500 125.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.60387e+01 2.52402e+02 9.50417e+01 5.50576e+01 -6.75513e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64935e+03 -4.28042e+01 -1.90479e+02 -2.50354e+03 1.30477e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.81392e+03 1.09588e+03 -4.71803e+03 -4.27718e+03 2.75454e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.71945e+02 -8.86078e+02 2.84515e-06
Step Time
63000 126.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.36867e+01 3.49284e+02 7.99337e+01 6.02906e+01 -6.86600e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66542e+03 -1.91381e+02 -1.90428e+02 -2.24406e+03 1.50684e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.60427e+03 1.21285e+03 -4.39142e+03 -4.27332e+03 3.04853e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.71533e+02 -1.68758e+03 3.75936e-06
Step Time
63500 127.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.97116e+01 3.26432e+02 7.29530e+01 4.83268e+01 -6.78183e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66688e+03 -3.06833e+01 -1.91595e+02 -2.44637e+03 1.31388e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.69350e+03 1.15898e+03 -4.53453e+03 -4.27599e+03 2.91313e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.80986e+02 1.53488e+03 2.39554e-06
Step Time
64000 128.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.84001e+01 3.42200e+02 9.06315e+01 4.45340e+01 -6.82570e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66049e+03 -9.67291e+01 -1.91068e+02 -2.37613e+03 1.44646e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.64084e+03 1.12858e+03 -4.51226e+03 -4.26959e+03 2.83671e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.76709e+02 -3.84202e+02 2.98956e-06
Step Time
64500 129.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.07885e+01 3.13122e+02 9.32221e+01 5.48586e+01 -6.87756e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67506e+03 -7.75297e+01 -1.91972e+02 -2.41335e+03 1.30177e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.72263e+03 1.14964e+03 -4.57299e+03 -4.27602e+03 2.88965e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.84046e+02 8.02209e+02 3.24600e-06
Step Time
65000 130.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.50201e+01 2.90461e+02 9.52553e+01 6.63575e+01 -6.92973e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68427e+03 -1.42233e+02 -1.91977e+02 -2.36437e+03 1.40789e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.74190e+03 1.07671e+03 -4.66518e+03 -4.27153e+03 2.70635e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.84088e+02 9.14690e+02 2.16261e-06
Step Time
65500 131.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.38993e+01 3.62176e+02 9.32429e+01 5.98823e+01 -6.93050e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67857e+03 -5.52303e+01 -1.90701e+02 -2.40406e+03 1.42932e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.63336e+03 1.27244e+03 -4.36092e+03 -4.27229e+03 3.19831e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.73732e+02 -2.11584e+02 3.16345e-06
Step Time
66000 132.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.60828e+01 3.56626e+02 7.43541e+01 5.53749e+01 -6.88755e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67321e+03 -1.35890e+02 -1.92558e+02 -2.39352e+03 1.44203e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.70543e+03 1.11895e+03 -4.58648e+03 -4.26445e+03 2.81252e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.88831e+02 -2.07216e+03 2.67030e-06
Step Time
66500 133.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.00494e+01 3.66899e+02 8.93742e+01 5.40478e+01 -6.79851e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65985e+03 -9.03003e+01 -1.92574e+02 -2.42309e+03 1.37218e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.66502e+03 1.17062e+03 -4.49441e+03 -4.26977e+03 2.94238e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.88960e+02 -3.42785e+02 3.59801e-06
Step Time
67000 134.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.02307e+01 2.85264e+02 7.20685e+01 5.43102e+01 -6.93901e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67927e+03 -1.15590e+02 -1.91894e+02 -2.44319e+03 1.24211e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.85080e+03 1.17622e+03 -4.67458e+03 -4.27522e+03 2.95646e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.83412e+02 -6.67133e+02 3.02551e-06
Step Time
67500 135.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.46792e+01 3.34562e+02 8.10693e+01 4.07164e+01 -6.80207e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65222e+03 -3.64582e+00 -1.93542e+02 -2.47667e+03 1.29862e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.69199e+03 1.11822e+03 -4.57377e+03 -4.26666e+03 2.81067e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.96881e+02 -3.20160e+02 3.08393e-06
Step Time
68000 136.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.62354e+01 3.31412e+02 7.64161e+01 4.48956e+01 -6.77960e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65311e+03 -1.24518e+02 -1.93780e+02 -2.34989e+03 1.23485e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.70562e+03 1.21886e+03 -4.48676e+03 -4.27020e+03 3.06365e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.98837e+02 -3.37251e+02 3.71033e-06
Step Time
68500 137.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.65518e+01 3.19907e+02 6.81159e+01 5.13541e+01 -7.00642e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68962e+03 -1.03784e+02 -1.91758e+02 -2.31522e+03 1.44413e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.66704e+03 1.20946e+03 -4.45758e+03 -4.27151e+03 3.04002e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.82310e+02 2.00146e+03 2.94581e-06
Step Time
69000 138.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.15483e+01 3.26474e+02 9.34444e+01 5.70831e+01 -6.87557e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66196e+03 -4.82663e+01 -1.90612e+02 -2.46090e+03 1.32084e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.69798e+03 1.12915e+03 -4.56883e+03 -4.26609e+03 2.83816e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.73015e+02 1.01260e+03 2.25910e-06
Step Time
69500 139.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.86166e+01 3.19371e+02 8.88933e+01 6.85606e+01 -6.89675e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67470e+03 -7.37981e+01 -1.89115e+02 -2.31386e+03 1.31281e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.60165e+03 1.20771e+03 -4.39394e+03 -4.26834e+03 3.03562e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.60966e+02 5.44936e+02 3.43057e-06
Step Time
70000 140.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.03615e+01 3.94318e+02 1.00120e+02 6.95745e+01 -6.89409e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68393e+03 -2.87720e+01 -1.89440e+02 -2.49666e+03 1.40207e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.66111e+03 1.23578e+03 -4.42533e+03 -4.26699e+03 3.10617e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.63571e+02 -2.78678e+02 3.60835e-06
Step Time
70500 141.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.21791e+01 3.12071e+02 6.54698e+01 4.67407e+01 -6.81864e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65655e+03 -3.08802e+01 -1.89870e+02 -2.48242e+03 1.38233e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.74185e+03 1.09811e+03 -4.64374e+03 -4.26289e+03 2.76014e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.67032e+02 7.88510e+01 2.35235e-06
Step Time
71000 142.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
7.79839e+01 3.60977e+02 9.19300e+01 5.49475e+01 -6.99605e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.70049e+03 -1.06620e+02 -1.90193e+02 -2.41904e+03 1.37474e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.70002e+03 1.16516e+03 -4.53486e+03 -4.26486e+03 2.92865e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.69635e+02 1.17134e+03 3.16480e-06
Step Time
71500 143.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.54487e+01 3.53785e+02 1.05334e+02 6.88485e+01 -6.59551e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67586e+03 -1.19956e+02 -1.91054e+02 -2.39982e+03 1.51626e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.64825e+03 1.12108e+03 -4.52717e+03 -4.26071e+03 2.81786e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.76594e+02 -1.18132e+03 3.26890e-06
Step Time
72000 144.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
7.43973e+01 3.43615e+02 8.52864e+01 5.07933e+01 -7.05242e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.70129e+03 -6.09020e+01 -1.89940e+02 -2.41109e+03 1.26397e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.68979e+03 1.18624e+03 -4.50354e+03 -4.26783e+03 2.98166e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.67592e+02 1.17111e+03 2.64895e-06
Step Time
72500 145.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.92252e+01 3.84884e+02 7.99771e+01 5.41335e+01 -6.94677e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68201e+03 -7.70608e+01 -1.89973e+02 -2.41648e+03 1.33613e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.65064e+03 1.12055e+03 -4.53009e+03 -4.25766e+03 2.81654e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.67858e+02 -9.52213e+01 2.43908e-06
Step Time
73000 146.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
8.33535e+01 3.45202e+02 8.62590e+01 5.42141e+01 -6.84996e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67901e+03 -9.79370e+01 -1.89856e+02 -2.31639e+03 1.31359e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.58965e+03 1.25321e+03 -4.33644e+03 -4.25858e+03 3.14998e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.66916e+02 -3.73173e+01 3.18233e-06
Step Time
73500 147.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.40686e+01 3.25147e+02 9.35900e+01 6.29374e+01 -6.78284e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64456e+03 1.78627e+01 -1.91383e+02 -2.51680e+03 1.30556e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.66537e+03 1.21028e+03 -4.45509e+03 -4.26080e+03 3.04207e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.79265e+02 8.44623e+02 2.91848e-06
Step Time
74000 148.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.62862e+01 3.52836e+02 9.35138e+01 4.80814e+01 -6.75186e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64939e+03 -3.22557e+01 -1.89446e+02 -2.55396e+03 1.23284e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.76781e+03 1.17096e+03 -4.59685e+03 -4.26167e+03 2.94324e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.63618e+02 -5.17635e+02 3.59048e-06
Step Time
74500 149.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.61583e+01 3.49540e+02 7.92352e+01 5.76229e+01 -6.90164e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67128e+03 -1.07800e+02 -1.91701e+02 -2.36742e+03 1.43311e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.65923e+03 1.18200e+03 -4.47723e+03 -4.25927e+03 2.97099e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.81845e+02 -2.47008e+02 3.05076e-06
Step Time
75000 150.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.22942e+01 3.15882e+02 7.66743e+01 4.22601e+01 -6.73905e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65032e+03 -7.54577e+01 -1.92435e+02 -2.51755e+03 1.21091e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.84430e+03 1.28860e+03 -4.55570e+03 -4.26437e+03 3.23894e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.87824e+02 -1.12124e+03 2.97870e-06
Step Time
75500 151.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.96683e+01 3.87903e+02 6.78380e+01 4.44954e+01 -6.84367e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68251e+03 -2.36027e+01 -1.92701e+02 -2.49367e+03 1.34345e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.69507e+03 1.23645e+03 -4.45862e+03 -4.25944e+03 3.10785e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.89997e+02 1.43618e+03 2.57460e-06
Step Time
76000 152.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.11063e+01 3.50403e+02 7.48822e+01 4.41148e+01 -6.67355e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63156e+03 -3.17665e+01 -1.92358e+02 -2.53013e+03 1.45155e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.71683e+03 1.19978e+03 -4.51704e+03 -4.25409e+03 3.01569e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.87199e+02 1.09969e+02 2.50140e-06
Step Time
76500 153.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.29594e+01 3.04596e+02 7.15419e+01 5.60658e+01 -6.76185e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65588e+03 -7.10100e+01 -1.90191e+02 -2.36244e+03 1.24550e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.68657e+03 1.21864e+03 -4.46793e+03 -4.26120e+03 3.06309e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.69618e+02 1.05807e+02 3.17182e-06
Step Time
77000 154.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.47085e+01 2.93520e+02 9.47603e+01 6.21224e+01 -6.90140e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66852e+03 -8.13305e+01 -1.89748e+02 -2.35961e+03 1.22081e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.66892e+03 1.16787e+03 -4.50105e+03 -4.25576e+03 2.93546e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.66047e+02 4.09962e+02 2.71028e-06
Step Time
77500 155.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.35400e+01 3.92345e+02 8.37567e+01 5.30268e+01 -6.90520e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67410e+03 -1.51265e+02 -1.88949e+02 -2.26345e+03 1.49190e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.55281e+03 1.15457e+03 -4.39825e+03 -4.25708e+03 2.90204e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.59631e+02 5.91295e+02 2.83014e-06
Step Time
78000 156.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.51524e+01 3.51145e+02 8.37993e+01 5.60419e+01 -6.85391e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66276e+03 -1.48286e+02 -1.88616e+02 -2.36498e+03 1.28732e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.68662e+03 1.09692e+03 -4.58970e+03 -4.25160e+03 2.75715e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.56965e+02 -2.16959e+03 2.49921e-06
Step Time
78500 157.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.19103e+01 3.53241e+02 9.74905e+01 5.94998e+01 -6.87819e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66906e+03 -1.02175e+02 -1.88470e+02 -2.41852e+03 1.25038e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.68792e+03 1.17141e+03 -4.51651e+03 -4.25773e+03 2.94437e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.55795e+02 -1.13047e+03 2.85454e-06
Step Time
79000 158.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.02900e+01 3.05959e+02 9.78773e+01 5.65544e+01 -6.88326e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66864e+03 -1.33139e+02 -1.88552e+02 -2.35349e+03 1.40473e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.69955e+03 1.14695e+03 -4.55260e+03 -4.25494e+03 2.88289e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.56451e+02 -3.00668e+03 2.78543e-06
Step Time
79500 159.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.99985e+01 2.90141e+02 1.01692e+02 6.80196e+01 -6.88730e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66336e+03 -3.93419e+01 -1.88808e+02 -2.44808e+03 1.60925e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.67570e+03 1.25806e+03 -4.41764e+03 -4.26330e+03 3.16217e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.58501e+02 1.42929e+03 3.30966e-06
Step Time
80000 160.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.78261e+01 2.76250e+02 9.29378e+01 6.82806e+01 -6.83767e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65786e+03 -2.81758e+01 -1.86673e+02 -2.40551e+03 1.34806e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.67495e+03 1.24850e+03 -4.42645e+03 -4.25442e+03 3.13815e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.41502e+02 -1.80711e+03 2.77692e-06
Step Time
80500 161.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.90726e+01 3.71578e+02 9.33509e+01 4.99345e+01 -6.75353e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65969e+03 -1.19175e+02 -1.87970e+02 -2.38485e+03 1.27921e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.66658e+03 1.15447e+03 -4.51211e+03 -4.25715e+03 2.90180e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.51809e+02 -2.32229e+03 2.75361e-06
Step Time
81000 162.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
7.55453e+01 3.32302e+02 7.72991e+01 5.10763e+01 -6.70051e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68235e+03 -5.01683e+01 -1.88748e+02 -2.48012e+03 1.32151e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.73971e+03 1.16797e+03 -4.57174e+03 -4.25622e+03 2.93573e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.58026e+02 -2.65767e+00 3.17374e-06
Step Time
81500 163.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
7.79809e+01 3.14797e+02 8.13614e+01 5.12832e+01 -6.83732e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65583e+03 -5.78968e+01 -1.89920e+02 -2.41396e+03 1.35345e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.66368e+03 1.16066e+03 -4.50302e+03 -4.25039e+03 2.91734e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.67437e+02 5.65783e+02 2.72925e-06
Step Time
82000 164.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
7.35765e+01 3.03450e+02 8.71477e+01 4.87949e+01 -7.02117e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68566e+03 -6.95915e+01 -1.90114e+02 -2.42420e+03 1.16782e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.74684e+03 1.23170e+03 -4.51514e+03 -4.25243e+03 3.09592e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.68993e+02 1.68710e+03 2.86665e-06
Step Time
82500 165.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.79786e+01 2.93910e+02 8.63829e+01 5.50771e+01 -6.77914e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66322e+03 -1.05311e+02 -1.89951e+02 -2.39702e+03 1.35607e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.72333e+03 1.21312e+03 -4.51021e+03 -4.25209e+03 3.04922e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.67682e+02 -1.66842e+02 2.71361e-06
Step Time
83000 166.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.84160e+01 3.72485e+02 1.16058e+02 5.83451e+01 -6.89195e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67175e+03 -7.95301e+01 -1.89585e+02 -2.47604e+03 1.40912e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.67758e+03 1.23359e+03 -4.44399e+03 -4.25127e+03 3.10067e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.64740e+02 1.37959e+02 3.73689e-06
Step Time
83500 167.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
7.88636e+01 2.99519e+02 7.71920e+01 5.34130e+01 -6.88533e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67165e+03 8.44986e+00 -1.91264e+02 -2.50301e+03 1.36596e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.71878e+03 1.22551e+03 -4.49327e+03 -4.25240e+03 3.08036e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.78292e+02 1.26177e+02 3.03858e-06
Step Time
84000 168.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.48684e+01 3.55834e+02 7.73843e+01 4.40016e+01 -6.63548e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63176e+03 -6.41842e+01 -1.90906e+02 -2.46245e+03 1.52695e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.68116e+03 1.15322e+03 -4.52794e+03 -4.25090e+03 2.89865e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.75397e+02 -4.72915e+02 3.43867e-06
Step Time
84500 169.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.54738e+01 3.35640e+02 9.56183e+01 6.16394e+01 -6.79445e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66292e+03 -1.07794e+02 -1.92043e+02 -2.41467e+03 1.41390e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.70446e+03 1.16059e+03 -4.54387e+03 -4.24812e+03 2.91718e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.84630e+02 -9.83603e+02 2.61063e-06
Step Time
85000 170.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.74560e+01 3.90303e+02 1.10013e+02 7.33816e+01 -6.98922e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.69003e+03 -1.26059e+02 -1.90523e+02 -2.38410e+03 1.42674e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.63387e+03 1.16418e+03 -4.46969e+03 -4.24601e+03 2.92620e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.72299e+02 -1.11571e+03 3.33102e-06
Step Time
85500 171.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.57469e+01 4.10585e+02 8.25302e+01 6.12283e+01 -6.85466e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68236e+03 -7.17241e+01 -1.89195e+02 -2.43186e+03 1.43873e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.62803e+03 1.09944e+03 -4.52859e+03 -4.24603e+03 2.76348e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.61605e+02 2.94022e+02 2.91140e-06
Step Time
86000 172.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.67880e+01 3.49088e+02 7.33345e+01 5.84142e+01 -6.98869e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67206e+03 -1.18180e+02 -1.89763e+02 -2.38207e+03 1.24581e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.70685e+03 1.17630e+03 -4.53055e+03 -4.24810e+03 2.95666e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.66171e+02 -9.45239e+00 3.25066e-06
Step Time
86500 173.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.75131e+01 3.58511e+02 8.76743e+01 3.89662e+01 -6.71185e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.63754e+03 -9.35816e+01 -1.89077e+02 -2.49268e+03 1.23009e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.75392e+03 1.18770e+03 -4.56622e+03 -4.24785e+03 2.98531e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.60656e+02 -1.57238e+03 3.69846e-06
Step Time
87000 174.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
7.36491e+01 3.61500e+02 9.10745e+01 6.05795e+01 -6.80594e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67417e+03 -2.90503e+01 -1.91047e+02 -2.50011e+03 1.47590e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.66680e+03 1.19863e+03 -4.46817e+03 -4.24798e+03 3.01279e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.76538e+02 1.04540e+03 3.05491e-06
Step Time
87500 175.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.77278e+01 3.72221e+02 9.57748e+01 6.71722e+01 -6.77434e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65096e+03 3.66882e+01 -1.89898e+02 -2.53027e+03 1.47325e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.60099e+03 1.21191e+03 -4.38908e+03 -4.24321e+03 3.04617e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.67253e+02 6.40615e+02 3.00147e-06
Step Time
88000 176.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.91847e+01 3.35872e+02 7.47442e+01 5.16806e+01 -6.79275e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65799e+03 -9.88089e+01 -1.90255e+02 -2.35760e+03 1.43351e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.65662e+03 1.11693e+03 -4.53969e+03 -4.24440e+03 2.80744e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.70133e+02 -1.23821e+03 2.76673e-06
Step Time
88500 177.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
8.58850e+01 3.13274e+02 8.17002e+01 5.33722e+01 -6.65623e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64829e+03 -4.25214e+01 -1.90881e+02 -2.46676e+03 1.43884e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.67700e+03 1.17928e+03 -4.49771e+03 -4.25123e+03 2.96416e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.75190e+02 -3.83608e+02 3.38152e-06
Step Time
89000 178.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.29289e+01 2.93666e+02 7.42150e+01 4.36280e+01 -6.79027e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64908e+03 -1.44308e+01 -1.88897e+02 -2.51939e+03 1.29033e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.78511e+03 1.18641e+03 -4.59870e+03 -4.25023e+03 2.98207e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.59216e+02 5.01289e+02 2.71631e-06
Step Time
89500 179.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
9.18705e+01 3.42415e+02 1.02114e+02 4.23190e+01 -6.77633e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64781e+03 -1.46691e+02 -1.89594e+02 -2.36621e+03 1.34617e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.64374e+03 1.17009e+03 -4.47365e+03 -4.24670e+03 2.94106e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.64813e+02 -5.45205e+02 2.93347e-06
Step Time
90000 180.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.64857e+01 3.51938e+02 9.32574e+01 6.67694e+01 -6.81990e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67777e+03 -4.45800e+01 -1.89105e+02 -2.45012e+03 1.24024e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.67592e+03 1.17783e+03 -4.49808e+03 -4.24582e+03 2.96052e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.60881e+02 -5.29536e+02 2.96827e-06
Step Time
90500 181.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.28654e+01 3.10973e+02 1.00157e+02 6.17849e+01 -6.85377e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68338e+03 -9.01183e+01 -1.90734e+02 -2.38549e+03 1.30129e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.69067e+03 1.23909e+03 -4.45158e+03 -4.24959e+03 3.11448e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.74000e+02 8.31130e+02 3.14935e-06
Step Time
91000 182.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.94594e+01 3.04586e+02 9.98375e+01 6.52510e+01 -6.95350e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67923e+03 -8.14611e+01 -1.91317e+02 -2.38046e+03 1.31285e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.66901e+03 1.25764e+03 -4.41137e+03 -4.24961e+03 3.16112e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.78724e+02 1.16216e+03 2.81227e-06
Step Time
91500 183.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.66358e+01 3.13227e+02 1.06398e+02 4.91375e+01 -6.62318e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.62382e+03 -9.66024e+01 -1.90126e+02 -2.40279e+03 1.33296e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.68127e+03 1.09018e+03 -4.59109e+03 -4.24218e+03 2.74020e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.69091e+02 -1.88817e+03 2.36497e-06
Step Time
92000 184.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.43915e+01 3.37610e+02 1.00486e+02 4.76309e+01 -6.87714e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66326e+03 -1.02490e+02 -1.90053e+02 -2.30832e+03 1.21556e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.61933e+03 1.19109e+03 -4.42824e+03 -4.24196e+03 2.99383e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.68508e+02 -4.69227e+02 3.24357e-06
Step Time
92500 185.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.45853e+01 3.72484e+02 8.61892e+01 5.39361e+01 -6.84170e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68151e+03 -2.51579e+01 -1.90875e+02 -2.57330e+03 1.30456e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.77003e+03 1.16371e+03 -4.60632e+03 -4.24713e+03 2.92501e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.75145e+02 1.79550e+03 2.90585e-06
Step Time
93000 186.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.14336e+01 3.39168e+02 9.33870e+01 5.33245e+01 -6.84161e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65430e+03 -1.74152e+02 -1.91079e+02 -2.23694e+03 1.38707e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.59730e+03 1.20605e+03 -4.39125e+03 -4.25022e+03 3.03143e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.76799e+02 -1.46903e+03 3.50924e-06
Step Time
93500 187.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.48216e+01 3.22999e+02 7.95755e+01 4.32330e+01 -6.85570e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66302e+03 -8.36477e+01 -1.90532e+02 -2.33311e+03 1.27379e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.63916e+03 1.15281e+03 -4.48634e+03 -4.24543e+03 2.89763e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.72373e+02 1.24034e+02 3.61017e-06
Step Time
94000 188.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.22623e+01 3.36187e+02 8.21100e+01 5.82876e+01 -6.91354e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66605e+03 -1.19155e+02 -1.89516e+02 -2.29655e+03 1.35505e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.60383e+03 1.17703e+03 -4.42679e+03 -4.24255e+03 2.95850e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.64186e+02 1.24422e+03 3.31460e-06
Step Time
94500 189.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
7.61514e+01 3.25130e+02 1.04685e+02 7.00344e+01 -7.01215e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.68998e+03 -1.46881e+02 -1.88263e+02 -2.29017e+03 1.41002e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.60529e+03 1.26893e+03 -4.33636e+03 -4.23832e+03 3.18950e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.54143e+02 -5.61852e+02 3.90489e-06
Step Time
95000 190.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
3.73330e+01 3.75610e+02 9.51704e+01 6.64374e+01 -6.91188e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66421e+03 -9.70849e+01 -1.90062e+02 -2.54103e+03 1.45935e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.77881e+03 1.17526e+03 -4.60355e+03 -4.23838e+03 2.95406e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.68573e+02 -2.07728e+03 3.71871e-06
Step Time
95500 191.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.03968e+01 3.43968e+02 1.08045e+02 7.45034e+01 -6.89956e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66511e+03 1.33150e+01 -1.87910e+02 -2.49218e+03 1.32365e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.62951e+03 1.15994e+03 -4.46958e+03 -4.23925e+03 2.91554e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.51332e+02 2.92903e+01 3.38523e-06
Step Time
96000 192.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.41031e+01 2.80656e+02 1.00162e+02 5.32440e+01 -6.84455e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66912e+03 -1.57210e+02 -1.87216e+02 -2.23424e+03 1.55940e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.60053e+03 1.23549e+03 -4.36504e+03 -4.24258e+03 3.10543e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.45805e+02 -1.05938e+03 3.66427e-06
Step Time
96500 193.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.16551e+01 3.03834e+02 8.11654e+01 5.92830e+01 -6.92655e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66439e+03 -6.10727e+01 -1.86888e+02 -2.35245e+03 1.33820e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.65197e+03 1.20607e+03 -4.44590e+03 -4.24466e+03 3.03149e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.43206e+02 7.98693e+02 3.34449e-06
Step Time
97000 194.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
6.06202e+01 3.52151e+02 7.12430e+01 4.89139e+01 -6.86027e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67025e+03 -8.41842e+01 -1.87637e+02 -2.32647e+03 1.44000e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.59848e+03 1.15461e+03 -4.44387e+03 -4.24073e+03 2.90215e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.49158e+02 -6.91346e+01 2.75555e-06
Step Time
97500 195.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.24781e+01 2.87536e+02 8.37311e+01 5.46257e+01 -6.69035e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65293e+03 -6.08687e+01 -1.88515e+02 -2.38653e+03 1.35860e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.69131e+03 1.18692e+03 -4.50439e+03 -4.24174e+03 2.98335e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.56160e+02 -9.45645e+02 2.83588e-06
Step Time
98000 196.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
4.40157e+01 3.44717e+02 8.85497e+01 4.98992e+01 -6.78228e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.64449e+03 -9.42991e+01 -1.88448e+02 -2.44289e+03 1.26280e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.72345e+03 1.25314e+03 -4.47031e+03 -4.23979e+03 3.14981e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.55622e+02 -2.09784e+03 3.20495e-06
Step Time
98500 197.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.52381e+01 3.39853e+02 9.82738e+01 7.82321e+01 -7.01266e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.70459e+03 -5.00802e+01 -1.88724e+02 -2.35754e+03 1.34684e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.60166e+03 1.18338e+03 -4.41828e+03 -4.24331e+03 2.97446e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.57830e+02 -8.73872e+01 2.77681e-06
Step Time
99000 198.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.46328e+01 3.63446e+02 8.15828e+01 5.90501e+01 -6.87666e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.67028e+03 3.21917e+01 -1.88175e+02 -2.54977e+03 1.18062e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.70614e+03 1.17075e+03 -4.53538e+03 -4.24128e+03 2.94273e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.53443e+02 1.18873e+03 2.76960e-06
Step Time
99500 199.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.77995e+01 3.01193e+02 8.17427e+01 6.72723e+01 -6.82694e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.65615e+03 -7.17783e+01 -1.89048e+02 -2.39058e+03 1.47250e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.65912e+03 1.21422e+03 -4.44490e+03 -4.24056e+03 3.05197e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.60429e+02 -7.85300e+02 3.01091e-06
Step Time
100000 200.00000
Writing checkpoint, step 100000 at Thu Apr 28 23:06:12 2022
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.82133e+01 3.55348e+02 1.07938e+02 6.20592e+01 -6.83316e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66804e+03 -1.27726e+02 -1.88868e+02 -2.39225e+03 1.30651e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.66950e+03 1.14432e+03 -4.52518e+03 -4.23677e+03 2.87628e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.58979e+02 -1.26904e+03 3.93592e-06
Energy conservation over simulation part #1 of length 200 ns, time 0 to 200 ns
Conserved energy drift: 8.80e-04 kJ/mol/ps per atom
<====== ############### ==>
<==== A V E R A G E S ====>
<== ############### ======>
Statistics over 100001 steps using 1001 frames
Energies (kJ/mol)
Bond Angle Proper Dih. Improper Dih. LJ-14
5.72786e+01 3.24822e+02 8.81861e+01 5.67466e+01 -6.86276e+00
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-3.66865e+03 -7.41106e+01 -1.89906e+02 -2.40837e+03 1.37292e+02
Potential Kinetic En. Total Energy Conserved En. Temperature
-5.68357e+03 1.18373e+03 -4.49984e+03 -4.27975e+03 2.97535e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-7.67371e+02 -4.03144e+01 0.00000e+00
Box-X Box-Y Box-Z
1.60361e+00 1.60361e+00 1.60361e+00
Total Virial (kJ/mol)
4.02828e+02 -9.09760e+00 -2.62094e+00
-9.09761e+00 3.97231e+02 -6.43354e+00
-2.62095e+00 -6.43348e+00 3.99010e+02
Pressure (bar)
-6.69534e+01 6.77656e+01 2.39692e+01
6.77656e+01 -1.94087e+01 4.99376e+01
2.39692e+01 4.99371e+01 -3.45811e+01
M E G A - F L O P S A C C O U N T I N G
NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels
RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table
W3=SPC/TIP3p W4=TIP4p (single or pairs)
V&F=Potential and force V=Potential only F=Force only
Computing: M-Number M-Flops % Flops
-----------------------------------------------------------------------------
Pair Search distance check 281.145656 2530.311 0.3
NxN Ewald Elec. + LJ [F] 7477.925120 493543.058 59.4
NxN Ewald Elec. + LJ [V&F] 75.594096 8088.568 1.0
NxN Ewald Elec. [F] 4195.396000 255919.156 30.8
NxN Ewald Elec. [V&F] 42.402192 3561.784 0.4
1,4 nonbonded interactions 10.400104 936.009 0.1
Calc Weights 121.201212 4363.244 0.5
Spread Q Bspline 2585.625856 5171.252 0.6
Gather F Bspline 2585.625856 15513.755 1.9
3D-FFT 3716.837168 29734.697 3.6
Solve PME 14.400144 921.609 0.1
Shift-X 1.010404 6.062 0.0
Bonds 3.900039 230.102 0.0
Angles 21.700217 3645.636 0.4
Propers 10.400104 2381.624 0.3
Impropers 3.900039 811.208 0.1
Virial 4.490449 80.828 0.0
Stop-CM 0.404404 4.044 0.0
P-Coupling 4.040404 24.242 0.0
Calc-Ekin 8.080808 218.182 0.0
Lincs 25.200252 1512.015 0.2
Lincs-Mat 151.201512 604.806 0.1
Constraint-V 50.400504 453.605 0.1
Constraint-Vir 2.520252 60.486 0.0
-----------------------------------------------------------------------------
Total 830316.285 100.0
-----------------------------------------------------------------------------
R E A L C Y C L E A N D T I M E A C C O U N T I N G
On 1 MPI rank
Computing: Num Num Call Wall time Giga-Cycles
Ranks Threads Count (s) total sum %
-----------------------------------------------------------------------------
Neighbor search 1 1 2501 1.143 3.204 5.4
Force 1 1 100001 13.244 37.124 63.0
PME mesh 1 1 100001 5.255 14.730 25.0
NB X/F buffer ops. 1 1 197501 0.185 0.519 0.9
Write traj. 1 1 201 0.034 0.096 0.2
Update 1 1 100001 0.129 0.360 0.6
Constraints 1 1 100001 0.842 2.361 4.0
Rest 0.203 0.570 1.0
-----------------------------------------------------------------------------
Total 21.036 58.965 100.0
-----------------------------------------------------------------------------
Breakdown of PME mesh computation
-----------------------------------------------------------------------------
PME spread 1 1 100001 2.193 6.148 10.4
PME gather 1 1 100001 1.439 4.034 6.8
PME 3D-FFT 1 1 200002 1.036 2.905 4.9
PME solve Elec 1 1 100001 0.555 1.556 2.6
-----------------------------------------------------------------------------
Core t (s) Wall t (s) (%)
Time: 21.036 21.036 100.0
(ns/day) (hour/ns)
Performance: 821.460 0.029
Finished mdrun on rank 0 Thu Apr 28 23:06:12 2022