[gmx-users] problem in NPT equilibriation
jalemkul at vt.edu
Thu Nov 6 01:37:38 CET 2014
On 11/5/14 10:23 AM, soumadwip ghosh wrote:
> Dear Justin,
> Thanks for the prompt reply. I am keeping all the nstxout =
> 500 so that energy frames will be read after 1 ps and also decoupled the
> SOL and ion groups. Is it ok now?
Only one way to find out. Try it and see.
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