MM vdW potential function derivation
- From: Dave Price <d.w.price #*at*# reading.ac.uk>
- Organization: none-what-so-ever
- Subject: MM vdW potential function derivation
- Date: Wed, 22 Mar 2000 15:50:48 +0000
Dear CCLers,
I am trying to parameterise a system for use in molecular
mechanics/molecular dynamics/monte carlo calculations. I have seen
little in the literature about this (eg electron gas method,
HF/DFT calcs for torsional angles), has anyone published a comprehensive
review or have any very useful programs for this sort of thing?
I will summarise any answers I get if there is an interest.
(Please don't tell me to use the universal force-field).
Cheers,
Dave
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Dr. David W. Price, Tel: +44 (0)118 9875123 extn 7415
Department of Chemistry, Fax: +44 (0)118 9316331
University of Reading, mailto:d.w.price #*at*# reading.ac.uk
Whiteknights,
READING http://www.chem.rdg.ac.uk/g50/mmrg/dave/dave.html
RG6 6AD
U.K.
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