[gmx-users] problem in NPT equilibriation

Justin Lemkul 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


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