AMBER Archive (2003)

Subject: Re: charge determination for polariable ff02 force fields

From: Lepsa (lepsik_at_marilyn.uochb.cas.cz)
Date: Mon Feb 17 2003 - 02:16:07 CST

Hello,
as I said I understand it that ESP due to induced dipoles is determined
via an iterative procedure in e.g.SANDER. But an expert from AMBER
team should say more........

> Hope this helps.
>
> Best 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
>
> have a hard time to follow. Specifically, How to determine ESP due to
> induced dipoles, or ESP(ind), and ESP(QM)-ESP(ind)?
>