[gmx-users] Semiisotropic Pressure coupling with PR

Justin A. Lemkul jalemkul at vt.edu
Thu Jul 15 15:41:25 CEST 2010

Sai Pooja wrote:
> 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

Please provide a link when making this kind of statement.

> 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.

What was your equilibration protocol?  What are your .mdp settings?


> Pooja
> -- 
> Quaerendo Invenietis-Seek and you shall discover.


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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