[gmx-users] Passing group of solvent molecules by argument in genion

Justin Lemkul jalemkul at vt.edu
Wed Jul 9 19:27:30 CEST 2014

On 7/9/14, 8:46 AM, Marco Rougeth wrote:
> Hello people,
> is there any way of pass what group of solvent I want to use in *genion*?
> I'm creating a non-interactive script that calls genion, any thoughts about
> how I would solve it?

genion works like any other command in that regard.


Using group names here is the easiest way to go, e.g.

echo "SOL" | genion ...



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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