AMBER Archive (2002)

Subject: Fw: Charges derivation question!

From: Lepsa (lepsik_at_marilyn.uochb.cas.cz)
Date: Wed Dec 11 2002 - 10:21:23 CST

> if you are not using polarizabilities, use HF/6-31G* ESP for fitting
> charges.Then antechamber and leap.
>
> All the best,
>
> Martin Lepsik
>
> -------------------------------------------------------------------------- 

--
> --------------------------------------------------------------------------
--
> ----
> Martin Lepsik, PhD student            Phone:  +420/2/20183-540, Fax:
> +420/2/20183-292
> Dept. of Theor Chem & Center for Complex molecular Systems and
Biomolecules
> Institute of Organic Chemistry and Biochemistry (IOCB)
> Flemingovo nam 2,
> Czech Academy of Sciences,
> 166 10, Prague 6,
> Czech Rep.
> URL: www.uochb.cas.cz/~teochem
> ----- Original Message -----
> From: "Marco Aurélio Correia Preto" <mcpreto_at_fc.up.pt>
> To: <amber_at_heimdal.compchem.ucsf.edu>
> Sent: Wednesday, October 30, 2002 5:39 PM
> Subject: Charges derivation question!
>
>
> > Dear Amber users:
> >
> > First of all, let me congratulate you all for the quick assistance that
> > is given to all the posted question (unlike many other places where we
> > can wait a life time...).
> > We are fitting charges to some new peptide residues and we are trying to
> > keep every thing as cooerent as possible, and beeing so we want to
> > follow the same procedure (used for the generation of the charges for
> > the Amber force field).  When reading the available bibliography, it is
> > mentioned that the charges came from QM calculations using 6-31G* basis
> > set, but I am not sure to what method was used (HF or MP2).
> >
> >
> > Thanks for your attention
> >
> > Sincerely
> >
> > Marco Preto
> > FCUP-Portugal
>