[gmx-users] Advantage of NPT over NVT?

Ran Friedman r.friedman at bioc.uzh.ch
Tue Oct 13 08:46:23 CEST 2009


The simplest ensemble is NVE. Historically, NVT came later to allow
simulations in constant temperature which seem to be more realistic from
an experimental point of view. However, experiments are usually
performed under constant pressure and temperature, which is the reason
for people to choose NPT.

Parameters that deal with a thermostat and barostat are not
straightforward to choose - there have been a lot of posts on this list
about it. Even NVT is not simple.


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.unizh.ch
Skype: ran.friedman

Pan Wu wrote:
> Hello everyone,
>     Is there any advantage of using NPT ensemble over NVT? Seems
> people doing simulation with gromacs like to use NPT (for protein +
> solvent system). However, for NPT, there is one parameter
> "compressibility" which is tricky to choose; for NVT, it is so simple.
>     Can anyone give me some suggestion or explanation on this part?
>     Thank you very much in advance!
> Sincerely
> Pan Wu
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