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

[David]

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
settled.

-- 
David.
________________________________________________________________________
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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