[gmx-users] anisotropic pressure coupling

Shuangxing Dai shuangxingdai at gmail.com
Tue Jun 1 16:25:42 CEST 2010

Hi, all:
   I was trying to use pcoupl= Parrinello-Rahman, pcouptype=anisotropic to
do pressure coupling for anisotropic material (like crystal). It seems that
I need six components for compressibility (xx yy zz xy yz xz). How do I get
these six components before I do any MD simulation? Also, if the
compressibility changes with temperature and pressure, how can we use a
fixed value of compressibility to simulate a system that changes from one
state to another? Or the compressibility is not so sensitive to temperature
and pressure?
 Anyone has experience in using Parrinello-Rahman? Thanks in advance.
Shuangxing Dai
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