[gmx-users] Three-site model for acetonitrile

[Anton Feenstra]

David 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...

See my previous e-mail for a possible better construction. 
(I wrote that mail yesterday, but sent it only just now.)


-- 
Groetjes,

Anton
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|  _   _  ___,| K. Anton Feenstra                                     |
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