[gmx-users] Three-site model for acetonitrile
christoph.freudenberger at chemie.uni-ulm.de
Tue Feb 25 22:44:40 CET 2003
> On Tue, 2003-02-25 at 21:43, Christoph Freudenberger wrote:
> The problem here is how to define the dummy, since it must either be a
> linear cobination of the constituting atoms (which can not go off the
> bond) or something with a cross product, but that wouldn't work either
> since the two vectors you have in that case are linearly dependent...
yeah... just realised that myself trying to construct it...
Well, lets wait what comes out of the md with dispcorr tonight.
I just figured out Guardia used the lorentz-berthelot rules.
I think this is not the default for gromacs... I'll give it a try.
Good night, read you tomorrow
Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785
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