[gmx-users] On pressure controlling

Justin Lemkul jalemkul at vt.edu
Fri May 24 22:47:29 CEST 2013

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 A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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