[gmx-users] Pressure problem in EM simulation

Justin Lemkul jalemkul at vt.edu
Sun Mar 19 02:06:35 CET 2017

On 3/18/17 9:00 PM, Mishelle Oña wrote:
> Hello!
> I have a question about pressure in EM simulation. I am using Steepest descent method in a water polymer system. My pressure gets this value:
> Energy                      Average   Err.Est.       RMSD  Tot-Drift
> -------------------------------------------------------------------------------
> Pressure                   -2843.38         65    162.655   -446.059  (bar)
> The pressure value is very weird. Is this normal? or I am doing something wrong?

There's no barostat or velocities during EM so the value you see has no real 



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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