shahid nayeem wrote:
Dear all
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
That depends on what you're trying to use trjconv for, but probably the first
.tpr file is what you want, since it would have been for the entire simulation
if you had not had problems, right?
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.
Well, using the checkpoint mechanism is the more accurate (and easy!) way to go,
so I don't know why you didn't use this feature...
-Justin
shahid nayeem
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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