[gmx-users] pressure after NPT

Justin Lemkul jalemkul at vt.edu
Thu Aug 21 22:24:58 CEST 2014

On 8/21/14, 4:22 PM, ibrahim khalil wrote:
> dear gromacs users, I am simulating Carbon nanotubes in water. I did the
> NPT simulation with a reference pressure of 1 bar.
> When I do an NPT simulation for about 100 ps, the system shows an average
> pressure of 1.4 bar. So i thought a longer NPT simulation would give me a
> better average pressure. But when i did an NPT for 200ps, the average
> pressure was increased to 1.85 bar.
> what can I do to improve my average pressure conditions?


A few hundred ps is very little in terms of getting pressure to stabilize, but 
likely the differences you observe from the target value are not meaningful.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA 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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