[gmx-users] gmx density scripting?
jalemkul at vt.edu
Fri Mar 10 18:09:54 CET 2017
On 3/10/17 12:08 PM, Dayhoff, Guy wrote:
> Is there a simple way to script the gmx density tool as to
> circumvent the need to manually select the groups from
> within the program? i.e. is there a way to specify the groups
> during the command call such as:
> gmx density -f traj.xtc -s input.tpr -ng 2 -grps 5,8
> where -grps lets me tell it what groups to select for. Or would
> I need to modify the code myself to achieve this?
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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