[gmx-users] Semiisotropic Pressure coupling with PR

[Sai Pooja]

Hi,

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.

Pooja

-- 
Quaerendo Invenietis-Seek and you shall discover.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20100715/5ad2490c/attachment.html>