[gmx-users] confusion about trjconv
msnayeem at gmail.com
Sun May 9 16:29:19 CEST 2010
when I do long mdrun and the run crashes, I generate new .tpr file to
restart the run. Sometime in order to complete run two or three such
.tpr file is generated after reading previous .trr and .ene files.
After completion of the run when I use trjconv (after combining .trr
files with trjcat) which .tpr file should be used with -s flag the
first .tpr file which is generated with grompp at the start of mdrun
or the last .tpr file generated by tpbconv reading previous .trr and
.ene file. I know that in recent version of gromacs restart can be
done using mdrun supplying .cpt file with -cpi flag. I require answer
of my question regardless of the use of .cpt file.
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