[gmx-users] pressure average

Justin Lemkul jalemkul at vt.edu
Sat Dec 7 17:18:00 CET 2013

On 12/7/13 5:51 AM, kiana moghaddam wrote:
> Dear GMX Users
> I want to study DNA-ligand interaction. I run simulation in NVT (from 0 to 300K) then NPT(300K) step for equilibration. After 200 ps equilibration in 2 steps, average of temperature and pressure reach to 299.9 K and -0.5 bar. I have a question about pressure average.
> Should the average pressure reach to 1bar (ref pressure) in equilibration step or in production step? Should I run equilibration step in the longer time until the average pressure reach to 1bar?




Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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