[gmx-users] Excessive compute time using PME
feenstra at few.vu.nl
Thu May 19 07:44:49 CEST 2005
Jordi Camps wrote:
> Hello list!
> Yes, you were right on the problem. I computed bad box vectors which makes
> the box extra-large. Now I reduced the box to it's real size, but now I get
> some kind of error. GXM writes an step-1.pdb and a step0.pdb files (the
> second one shows that all the molecules exploded) and core dumps. I'm
> working to find the cause.
Loook at your periodic boundaries. If you changed the box size, you may
well have (bad) overlap at the 'edges'.
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