[gmx-users] COM removal
tsjerkw at gmail.com
Sun Dec 4 08:44:24 CET 2005
Try trjconv -fit translation (v. >3.2)
It won't be the same as removing COM motion during an md run as that is
meant to compensate possible accumulation of velocity in one direction. If
you're suffering from that, the only possibility is to run again.
On 12/3/05, David Mobley <dmobley at gmail.com> wrote:
> I'm not too sure, but it might be possible to do it with mdrun -rerun.
> David Mobley
> On 12/3/05, Bob Johnson <robertjo at physics.upenn.edu> wrote:
> > Hello everyone,
> > Is there anyway to remove the COM translation for a trajectory that has
> > already
> > been generated? I couldn't find this feature is trjconv. Is COM
> > translation
> > removal only possible in mdrun?
> > Thanks,
> > Bob Johnson
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Tsjerk A. Wassenaar, M.Sc.
Groningen Biomolecular Sciences and Biotechnology Institute (GBB)
Dept. of Biophysical Chemistry
University of Groningen
9747AG Groningen, The Netherlands
+31 50 363 4336
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