AMBER Archive (2003)

Subject: Fw: charge determination for polariable ff02 force fields

From: Lepsa (lepsik_at_marilyn.uochb.cas.cz)
Date: Sat Feb 15 2003 - 10:12:02 CST

> Dear Tian-xiang,
> I'm not an expert on polarizable FF but this is how I understand it. You
> optimize your molecule
> at HF/6-31G*, then compute ESP by B3LYP/cc-pVTZ. Then you fit the charges
> by RESP.
> With these charges you enter the simulation and the iterative procedure to
> obtain the polarization
> energy contribution is done by e.g.SANDER. For details, see Wang JM,
Cieplak
> P, Kollman PA
> How well does a restrained electrostatic potential (RESP) model perform in
> calculating conformational energies of organic and biological molecules?J
> COMPUT CHEM 21: (12) 1049-1074 SEP 2000
>
> Hope this helps.
>
> Beste regards,
>
> Martin
> -------------------------------------------------------------------------- 

--
> --------------------------------------------------------------------------
--
> ----
> 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
>
>