Dear All,
I recently made a molecular dynamics run of TiO2-water-sodium-formate
system of 12740 atoms. Then I extracted dump file from xtc file of
production run ( NPT, 300 K, 1 bar) using gmxdump command. THere are total
10001 frames. Now, I have found that some quote ( not error/warning) is
getting printed in the middle of the listed coordinates of last frame (end
of NPT run) in dump file, following quote gets printed:
x[ 3129]={ 1.14500e+00, 3.43700e+00, 1.79100e+00}
x[ 3130]={ 1.06200e+00, 3.30200e+00, 1.82800e+00}
gcq#252: "This is Tense !" (Star Wars Episode I The Phantom Menace)
x[ 3131]={ 2.03000e-01, 2.49500e+00, 8.39800e+00}
x[ 3132]={ 1.98000e-01, 2.54600e+00, 8.31200e+00}
x[ 3133]={ 2.76000e-01, 2.53300e+00, 8.45500e+00}
Can anyone explain what's going on? How to correct this? I do not see any
errors or warnings in output file. Following is the .mdp file of
production run, if anyone wants to have a look:
integrator = md-vv
dt = 0.002
nsteps = 2500000
nstxout = 1000
nstvout = 1000
nstlog = 1000
nstenergy = 1000
nstxtcout = 250
nstlist = 1
ns-type = grid
rlist = 1.0
vdwtype = user
coulombtype = pme
rcoulomb = 1.0
rvdw = 1.0
energygrps = Ti OT OW c h5 o HW Na
energygrp-table = Ti Ti OT OT Ti OT Ti OW OT c OT h5 OT o
tcoupl = nose-hoover
tc-grps = System
tau-t = 0.5
ref-t = 300
pcoupl = no
Thanks
Chetan
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