Re: CCL:MM vdW potential function derivation

From: Deepak Singh <desingh (+ at +) syr.edu>
Organization: Birge Group, Dept. Of Chemistry, Syracuse Univ.
Subject: Re: CCL:MM vdW potential function derivation
Date: Wed, 22 Mar 2000 14:08:41 -0500
Dr. Price,
 There is a paper by MacKerell et al (J. Phys. Chem B, 102, 3586-3616, 1998) that
 covers the methods that the authors use to parametrize the CHARMM forcefield.
 That should be useful to you.  GAMESS which is free is probably what you neeed
 (or
 Gaussian98) for any parametrization.
 regards
 Deepak.
 Dave Price wrote:
 > 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
 >
 > --
 > ------------------------------------------------------------------------
 >
 > 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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 Deepak Singh                        Tel : (315)443 1739 (w)
 Graduate Student                          (315)472 9659 (h)
 Dept. of Chemistry                  Fax : (315)443 4070
 Syracuse University               email : desingh (+ at +) syr.edu
 1-014 CST, Syracuse                 URL : http://web.syr.edu/~desingh
 NY 13244
 "Violence is the last refuge of the incompetent." --- Salvor Hardin
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