Intramolecular H-bonds in charge fitting

From: Lepsa <>
Date: Tue 28 Jan 2003 10:05:58 +0100

Dear AMBER community,
I have some questions on charge derivation. Does it matter for RESP charge
fitting of QM ESP that intramolecular H-bonds are present in the molecule? I
know that for AM1 derived charges these H-bonds must be avoided.

What influence does it make whether these bonds are present/absent from the
crystal structure/MD? What
change is there for this case in using B3LYP derivation scheme for
polarizable FF?

Who could say anything relavant to this is warmly welcome.

Thanks for your replies.


  Martin Lepsik


Martin Lepsik, PhD student            Phone:  +420/2/20183-540, Fax:
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.
Received on Tue Jan 28 2003 - 01:05:58 PST
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