[gmx-users] confusion about trjconv
x.periole at rug.nl
Sun May 9 17:12:44 CEST 2010
It depends what you do with trjconv. If you need a reference
structure corresponding to the start of the simulation then use
the first tpr, if not the tpr is just used to have read the topology.
On May 9, 2010, at 4:29 PM, 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
> 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.
> shahid nayeem
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