[gmx-users] NVT or NPT ?

Tsjerk Wassenaar tsjerkw at gmail.com
Wed Feb 18 09:50:49 CET 2009

And not to forget: most experiments are performed under (more or less)
constant pressure. In that sense, NPT simulations are 'more like the
real thing'.



On Wed, Feb 18, 2009 at 5:21 AM,  <chris.neale at utoronto.ca> wrote:
> short answer: volume equilibration and therefore density equilibration. Even
> people who do constant volume production simulations usually do an initial
> constant pressure simulation to get the density correct.
> better answer: find a good simulation textbook and give it a read. Allen and
> Tildesely was good for me. There are newer books, but mostly I find them
> more difficult.
> Chris.
> -- original message --
> HI
> I read some papers and it seems that more simulation system is under NPT.
> What is the benefit for running MD under NPT?
> Thank you
> Lin
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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623

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