[gmx-users] Three-site model for acetonitrile

[christoph.freudenberger at chemie.uni-ulm.de]

Zitat von David <spoel at xray.bmc.uu.se>:

> On Wed, 2003-02-26 at 17:46, Christoph Freudenberger wrote:
> > [ dummies2 ]
> > ;  ai    aj    ak       funct   a
> >      3     1     2       1       0.2652197
> >      4     1     2       1       0.8203527
> >      5     1     2       1       1.2652197
> Shouldn't one of these numbers be negative, or is the dummy further out
> than the atom?
no, that's fine D1 is ~0.2nm away from the com, D2 is ~0.06nm.

regrads
christoph