[gmx-users] Fixing the center of mass

Justin Lemkul 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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