[gmx-users] Re: charges

Christoph Freudenberger christoph.freudenberger at chemie.uni-ulm.de
Mon Oct 21 09:26:34 CEST 2002

Graham Smith wrote:
> I think the QM calculations start getting difficult if you have any
> atoms heavier than the 2nd row of the periodic table. 
You can still handle the 3rd row quite well by increasing the basis
set for ab-initio calculations (gaussian even allows you to define
different basis sets for different atoms in one molecule).
Anyway, larger stuff like a heme group or so will be difficult to
calculate with ab-initio's. Things will depend how well your
semi-empirics are parametrized then.

Christoph Freudenberger
Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785

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