[gmx-users] RESP fitting using MOPAC

[raja]

Hi Ran,
Thanks for your suggestion.

B.Nataraj
On Fri, 10 Nov 2006 09:16:29 +0100, "Ran Friedman"
<r.friedman at bioc.unizh.ch> said:
> Hi,
> 
> 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).
> 
> Ran.
> 
> 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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-- 
  raja
  raja_28 at fastmail.us

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