[gmx-users] RESP fitting using MOPAC

Ran Friedman r.friedman at bioc.unizh.ch
Fri Nov 10 09:16:29 CET 2006


The setting of partial charges is a delicate matter. How you do it
depends on your ligand, the force-field you use and computational power
available to you. If you're just simulating a single protein, than I
would use an ab-initio of DFT potential rather than semi-empirical one
such (which is what MOPAC gives you). In general, I would try to work as
the force-field developers did in developing the charges - which means
that RESP would be the method of choice for AMBER but not necessarily
for different FFs.

You have free software that you can use for such calculations such as
GAMESS-US and NW-CHEM (though you need to obtain a licence to use them).


raja wrote:
> Hi gmxions,
> I have found many article for calculating partial charges for a ligand
> using RESP (restricted electro static fitting) within active site using
> gaussian. But I do not have gaussion, So Is it done also by MOPAC? And
> if it is so kindly refer me the protocol to do that.
> With thanks!
> B.Nataraj

Ran Friedman
Postdoctoral Fellow
Computational Structural Biology Group (A. Caflisch)
Department of Biochemistry
University of Zurich
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
Tel. +41-44-6355593
Email: r.friedman at bioc.unizh.ch
Skype: ran.friedman

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