[gmx-users] atom freezing
jalemkul at vt.edu
Thu Jan 1 18:39:35 CET 2015
On 1/1/15 12:36 PM, mah maz wrote:
> Dear all,
> I want to have different situations for different atoms in my system. In
> the .mdp file how can I freez some of the atoms? ( I dont have residues in
> the system; 3 kinds of atoms are present just by one atom type name) Is it
> possible to assign different situations to some of the atoms by writing
> atom numbers?
Use freezegrps and freezedim options. They take index groups like anything else.
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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