[gmx-users] Re: charges
christoph.freudenberger at chemie.uni-ulm.de
Mon Oct 21 09:20:23 CEST 2002
Erik Lindahl wrote:
> The nice thing with gaussian is that newer versions allow you to just
> enter a set cartesian coordinates and the number of electrons for each
> atom, and then it can either optimize the structure or just derive
> partial charges (e.g. with CHELPG).
The standart method of gaussian for calculating charges (Mulliken) is
known to be quite bad.
Which one should be used to produce relieable results for MD?
Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785
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