[gmx-users] On pressure controlling

[Justin Lemkul]

On 5/24/13 3:49 PM, Bao Kai wrote:
> Dear all,
>
> I am wondering if I can make the box only scale in one single direction,
> such as the z direction when controlling the pressure so that I can fix the
> area of the box in xy plane.
>
> I just want to fix the area of the interface during the NPT simulation.
>

Set the compressibility to zero in whichever directions you want to fix, 
applying semiisotropic or anisotropic pressure coupling as needed.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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