[gmx-users] about the pressure
tsjerkw at gmail.com
Tue Mar 20 18:05:26 CET 2007
Congratulations, you're the Nth user asking this question on the
gromacs user list, where N is some very large number! (In other words,
here's another one for the FAQ).
It is indeed in bar. The fluctuations originate from the fact that the
pressure is a macroscopic quantity and your MD system is microscopic.
You could've read such things in standard texts on MD, possibly in the
Gromacs manual and certainly in the archives of the user list. Please
consult these first if you run into a problem or a question.
And please also read http://www.catb.org/~esr/faqs/smart-questions.html
On 3/20/07, Liu Lin <littlefoxgg at hotmail.com> wrote:
> Dear Everyone:
> What is the units of the pressure produced by the g_energy? Is it bar? In
> my results, the range of the pressure is between + - 400.Is it right?
> How to make a constant pressure in the md.mdp file!
> thanks a lot!
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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
3584 CH Utrecht
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