[gmx-users] gmx traj
jalemkul at vt.edu
Sat May 28 04:35:04 CEST 2016
On 5/27/16 10:30 PM, Eric Smoll wrote:
> Hello Gromacs users,
> 'gmx traj' can return the COM trajectory of any group specified in an index
> file. If many groups are specified in the index file, 'gmx traj' will
> prompt you to select one group for analysis. Is there anyway to return COM
> data on multiple user-defined groups at the same time or are users expected
> to run the program repeatedly in loop to accomplish this?
Only one group can be selected at a time. Use a loop.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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