[gmx-users] Pressure and NVT Simulations

Jussi Lehtola jussi.lehtola at helsinki.fi
Fri Jun 5 21:49:42 CEST 2009

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

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