[gmx-users] fix COM
jalemkul at vt.edu
Sun Feb 21 21:27:11 CET 2016
On 2/20/16 10:44 PM, Ming Tang wrote:
> Dear Gromacs experts,
> Is there a approach to fix the centre of mass of a group of atoms only without fixing all of the atoms during a stretching process?
No, but you can approximate such behavior using a flat-bottom position restraint
on judiciously chosen atoms.
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
More information about the gromacs.org_gmx-users