Subject: Charge and Force field parametrization

From: Giuseppe Ermondi <[email-masked]>
Date: Fri, 19 Apr 2002 14:39:36 +0200

Hi CCL,

I am working with Autodock and GROMACS and I am looking for
articles, reviews or other material regarding two subjects:

1) how can evaluate charge distribution for molecules or groups like
heme
in order to obtain reasonable charges (coherent with "classical" sets
like
Amber or Kollman charges)? Are there any compilations of charges for
uncommon
groups?

2) how can obtain reasonable parametrization for the same groups? Are
there
databases available for the more usefull programs?

Thank you

Regards

Giuseppe Ermondi

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