[gmx-users] trjconv during transfer of .trr
ericsmoll at gmail.com
Mon Dec 15 00:05:03 CET 2014
Try gmxcheck -f file.trr
On Sun, Dec 14, 2014 at 3:58 PM, Johnny Lu <johnny.lu128 at gmail.com> wrote:
> seems to be fine for slurm resource manager... so far.
> On Sun, Dec 14, 2014 at 5:50 PM, Johnny Lu <johnny.lu128 at gmail.com> wrote:
> > Alternatively, is there a way to quickly check how many ns or frames do a
> > .trr file contain?
> > On Sun, Dec 14, 2014 at 5:47 PM, Johnny Lu <johnny.lu128 at gmail.com>
> >> Hi.
> >> Before the queue manager of the cluster finishes transferring the .trr
> >> file to my homedirectory, if I start trjconv,
> >> and trjconv finishes running (which takes about half an hour) after the
> >> .trr file (6 GB) completes transferring to my home directory,
> >> will the converted .trr contains as many ns as the original .trr?
> >> I used trjconv to only get rid of the water in the .trr file.
> >> Or... part of the .trr file will get chop off when i convert with
> >> Thank you for your help.
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