[gmx-users] Fixing the center of mass
jalemkul at vt.edu
Mon May 9 14:18:07 CEST 2016
On 5/9/16 6:05 AM, Alexander Alexander wrote:
> Dear Gromacs user,
> I was wondering how the center of mass of JUST peptide can be fixd in a
> system that contains a peptide, water and solid surface?
Either (1) create a virtual site that coincides with the COM of the peptide and
use normal position restraints or (2) apply flat-bottom restraints to a central
residue/selection or again, a virtual site.
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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