From chemistry-request _-at-_)server.ccl.net Wed Mar 22 10:53:01 2000 Received: from mailhost.rdg.ac.uk (exim -8 at 8- sumh1.rdg.ac.uk [134.225.16.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA18365 for ; Wed, 22 Mar 2000 10:53:00 -0500 Received: from indyp.chemistry ([134.225.168.35] helo=reading.ac.uk) by mailhost.rdg.ac.uk with esmtp (University of Reading Email Service) id {12XnR3-0001r9-00} for CHEMISTRY -8 at 8- www.ccl.net; Wed, 22 Mar 2000 15:52:41 +0000 Sender: dave "-at-" ccl.net Message-ID: <38D8EBD8.6381D052:~at~:reading.ac.uk> Date: Wed, 22 Mar 2000 15:50:48 +0000 From: Dave Price Organization: none-what-so-ever X-Mailer: Mozilla 4.72 [en] (X11; I; IRIX 6.5 IP22) X-Accept-Language: en MIME-Version: 1.0 To: Comp Chem Mailing List Subject: MM vdW potential function derivation Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit 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. ------------------------------------------------------------------------