[gmx-users] Changing temperature and pressure in lipid bilayer simulation.

Justin Lemkul jalemkul at vt.edu
Fri Jan 24 01:02:37 CET 2014

On 1/23/14, 6:15 PM, jhosamelly wrote:
> So I did the martini tutorial in lipid bilayer. I now have a dspc lipid
> bilayer model.
> What I want to do is to change the temperature and pressure and see the
> effect of this on the dspc lipid bilayer.
> How should I do this?? Which part of the md.mdp file should I change?

Manual sections 7.3.14 and 7.3.15 cover temperature and pressure coupling. 
That's a good place to start.

> Another question, what if I want to look for the pressure at which most of
> the water will be out of the bilayer. And I want to view the extraction of
> water from the bilayer. How should I do that?

Isn't water normally excluded from the interior of the membrane?  Perhaps I 
don't understand your question.  If you're trying to find the pressure at which 
something happens, the most obvious approach is to systematically vary the 
pressure until you observe the desired behavior.



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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