[gmx-users] H-bond calculation

Justin Lemkul jalemkul at vt.edu
Wed Sep 16 13:57:02 CEST 2015

On 9/16/15 4:06 AM, Erik Marklund wrote:
> Dear RJ,
> I don’t remember exactly how the groups are treated internally, but I think you might need to include the hydrogen in the donor group.

Correct, otherwise there's no way to calculate the H-D-A angle.



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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