[gmx-users] Quick question about pressure coupling

Justin Lemkul jalemkul at vt.edu
Wed Sep 11 15:05:05 CEST 2013

On 9/11/13 9:01 AM, HANNIBAL LECTER wrote:
> I am trying to simulate a peptide inside a nanotube and using isotropic
> pressure coupling for the system. The nanotube is immersed in a cuboidal
> box of water and aligned along the z direction of the box.
> The XX, YY components of the stress tensor are about ~570 bars and the ZZ
> component is about -1179 yielding a total pressure of about 2 bars whereas
> my set pressure is ~1.01325 bars. Is this okay or should I be using
> semiisotropic coupling?

Over how long a time period are these values?  If everything is immersed in a 
bath of water, I doubt semiisotropic coupling is necessary.



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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