[gmx-users] calculate *all* carbon atom distances over time?

Justin Lemkul jalemkul at vt.edu
Mon Feb 15 18:52:53 CET 2016

On 2/15/16 12:51 PM, Athina Meletiou wrote:
> I apologise for the typo - I meant "create an index file in which each atom will be in an individual group"

Yes, at which point it is trivial to loop over all combinations of interest in a 
shell script.



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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