[gmx-users] Semiisotropic Pressure coupling with PR

Sai Pooja saipooja at gmail.com
Thu Jul 15 15:36:42 CEST 2010


I have a system of 3600 LJ particles in a plane (using freeze-dimension
option in z). I am running npt runs using Semi-isotropic pressure coupling
with Parrinello-Rahman barostat. I have a few concerns:

1) On the gromacs website, a webpage mentions that this type of pressure
coupling may not be accurate

2) It takes a really long time for the system to reach the reference
pressure  > 500ns. Particularly the Pxx, Pyy terms are very different and
take an extremely long time to converge to a common value.


Quaerendo Invenietis-Seek and you shall discover.
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