[gmx-users] IONs + PME run problem!!

David spoel at xray.bmc.uu.se
Tue Feb 17 08:12:01 CET 2004

On Tue, 2004-02-17 at 02:12, Mungikar, Amol Arvind (UMR-Student) wrote:
> Dr.Spoel,
> I realized that here with this run pressure is going negative .... I am
> using no pressure coupling, only temperature coupling to begin with as I
> wish to keep the box size same. Am I doing anything major wrong!

you may have a vacuum "air bubble" in your system in that case,
That should not have this effect though. Have you checked what's going
on with the molecule indicated:

> t = 383.000 ps: Water molecule starting at atom 1300 can not be

David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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