[gmx-users] Question about pressure of simulation box
jalemkul at vt.edu
Sun Feb 12 22:53:05 CET 2017
On 2/12/17 3:04 PM, ali.khourshaei71 at student.sharif.edu wrote:
> Dear Gromacs users,
> I've already expressed this question a couple of days ago but I got no
> answer. I have a system which is contained of Lipid bilayer and Water.
> So, is there any way I can monitor the average pressure change in Lipid
> bilayer? I think GROMACS shows the total pressure in the system and its
> components but not for the lipid bilayer.
No, because such a quantity wouldn't make any physical sense. Hence why there's
no such option as "pressuregrps" or the like.
You can get a local pressure profile using the custom GROMACS local pressure
modifications, but I have no idea if that code has been kept up to date.
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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