[gmx-users] Fatal error Determinant
suzen at theochem.tu-muenchen.de
Wed Sep 11 18:44:29 CEST 2002
David van der Spoel wrote:
> On Wed, 2002-09-11 at 17:29, Mehmet Suezen wrote:
> > > David van der Spoel wrote:
> > >
> > > > Have you checked the coordinates after 1 step? Are they NaN or inf?
> > It is normal, non of them. Actually problem arrises some where between
> > 10 -100 steps. Unusally,
> > program do not predict finish timing
> it's still most likely the physics: exploding system or something like
basicly I've merged two equilibrium geometries. Single geometry works
merged one. If I continue to remove angular motion system gives
Really, I didn't get why?
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> Groeten, David.
> Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
> Husargatan 3, Box 576, 75123 Uppsala, Sweden
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