[gmx-users] NPH Simulations

Ran Friedman r.friedman at bioc.uzh.ch
Thu Jul 15 16:41:17 CEST 2010


You can run a simulation with a barostat but with no temperature
coupling. It's probably a good idea to make sure that the system is
equilibrated in terms of the temperature first (with NPT). Also, I'd use
a small timestep and double precision. Search the literature for
protocols from researchers who have already employed NPH, though that's
not too common.


sapna sarupria wrote:
> Hi All,
> I was wondering if there is a way to run simulations in the NPH
> ensemble in Gromacs. Does any one have experience doing this?
> Thank you
> Sapna
Ran Friedman
Postdoctoral Fellow
Computational Structural Biology Group (A. Caflisch)
Department of Biochemistry
University of Zurich
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
Tel. +41-44-6355559
Email: r.friedman at bioc.uzh.ch
Skype: ran.friedman

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