AMBER Archive (2007)

Subject: AMBER: Generation of ESP(ind) within atomic charges derivation for polarizable force field

From: Anela Ivanova (aivanova_at_theochem.tu-muenchen.de)
Date: Wed Jul 04 2007 - 07:26:02 CDT

Dear AMBER community,
     We need to derive atomic charges for an organic molecule for the
ff02 polarizable force field. We have read in details the paper of
Cieplak et al., J. Comput. Chem., 2001, 22(10), 1048-1057 and looked at
the mail reflector archive. Unfortunately, the answer to the similar
question posted by Tian-Xiang on Feb 16 2003 could not be found.
     The preparation of the molecule charge set for the polarizable
force field requires the calculation of ESP(ind) due to induced dipoles,
which are presumably taken from sander restart files. We have a
technical question, namely:
  How are the values of atomic induced dipoles transformed into Gaussian
input in order to obtain ESP(ind)? Is there any additional program or
Amber module, which does that?

Thanks in advance,
Egor Vladimirov and Anela Ivanova

Technische Universitaet Muenchen
Department Theoretische Chemie
Lichtenbergstrasse 4,
85748, Garching, Germany
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