[gmx-users] Pressure and NVT Simulations

[Jussi Lehtola]

On Sat, 2009-06-06 at 00:30 +0530, Manik Mayur wrote:
> On Fri, Jun 5, 2009 at 11:58 PM, Jussi Lehtola
> <jussi.lehtola at helsinki.fi> wrote:

>         Generally speaking, if your density is too small, the system
>         wants to
>         increase it and thus you have negative pressure. If it is too
>         large,
>         then the pressure is positive. Now you are running NVT,
>         meaning that the
>         pressure can't be adjusted (it's done by scaling the
>         simulation box), so
>         having a negative pressure is normal.
> 
> Thanks for the insight. So if the density of my water system was
> corresponding to SPC/E water density at the given T, the pressure
> should have been themodynamically consistent? (I mean the average
> value of course.)

Yes, I'd guess so.
-- 
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Jussi Lehtola, FM, Tohtorikoulutettava
Fysiikan laitos, Helsingin Yliopisto
jussi.lehtola at helsinki.fi, p. 191 50632
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Mr. Jussi Lehtola, M. Sc., Doctoral Student
Department of Physics, University of Helsinki, Finland
jussi.lehtola at helsinki.fi
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