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

[Justin Lemkul]

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

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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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