[gmx-users] fix COM
mark.j.abraham at gmail.com
Sun Feb 21 21:57:42 CET 2016
Or probably on a centre of mass virtual site.
On Sun, 21 Feb 2016 21:27 Justin Lemkul <jalemkul at vt.edu> wrote:
> 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
> 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
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