[gmx-users] Overlapping frames within one .xtc
sperezconesa at gmail.com
Wed Aug 15 12:23:43 CEST 2018
I use gmx 2018.1 .I had just done a restart and I then thought that maybe I
could have had that problem and I thought maybe that command could solve
the problem if it had existed. I mean that if in the file there were
overlapping frames they would be overwritten just as if you are doing
trjcat on two files. But my problem is irrelevant if gromacs takes care of
Thanks a lot!
On Wed, Aug 15, 2018 at 10:51 AM Paul bauer <paul.bauer.q at gmail.com> wrote:
> if you restart a run from the checkpoint file than any recent version of
> GROMACS will make sure that there are no overlapping frames and that the
> continuation is exact.
> What were you trying to do on the command line when you wanted to
> continue the run, and what version have you been using?
> On 15/08/18 10:43, Sergio Perez wrote:
> > Dear GMX comunity,
> > I would like to know if a run is interrupted abruptly (killed by the
> > and then is restarted with -append option, is there any chance that
> > overlapping frames are generated within the .xtc file?
> > If this were to happen, would
> > gmx trjcat -f trj.xtc -o trj2.xtc -overwrite
> > solve the problem?
> > Thank you all very much in advance!
> > Best,
> > Sergio Pérez-Conesa
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