[gmx-users] atom freezing
jalemkul at vt.edu
Thu Jan 1 19:38:55 CET 2015
On 1/1/15 1:37 PM, mah maz wrote:
> Thanks Justin! I tried the freezegrps and freezedim but it needed the name
> of the groups. As I said in my system only one type of atom is defined.
> Should I put the desired atoms in a different group and freeze them? Any
> other ways to call the atoms by their numbers?
Index groups are the only method. The group concept is described in depth in
the manual. Read about make_ndx.
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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