From chemistry-request {*at*} server.ccl.net Mon Oct 23 18:14:21 2000 Received: from mercury.chem.nwu.edu (gwuxi: at :mercury.chem.nwu.edu [129.105.116.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA32219 for ; Mon, 23 Oct 2000 18:14:21 -0400 Received: from localhost by mercury.chem.nwu.edu (8.9.1/8.9.1) with SMTP id RAA03903 for ; Mon, 23 Oct 2000 17:16:15 -0500 (CDT) Date: Mon, 23 Oct 2000 17:16:15 -0500 (CDT) From: Guosheng Wu To: ccl Subject: Help on force field for simplified "atoms" Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear folks, Does any of you have the experience on developing force field for simplified "atoms"? I know there are some papers related with simplified "atom" for CH2 or CH3, but how about biger molecules? For example, if I want to get a simple function V(R) for the interction between C6H6 and C6H6, I may either summarize the LJ(rij) interctions between all of atoms(i in one molecule and j in the other one), or I can do ab initio calculations for different intermolecular distances(R). By both methods I may be able to fit the results into a simple function, say still in LJ(R) form. However, sometimes this mayn't work, or very time-consuming for big molecules. If anyone could give me some suggestions or related reference, I will be very grateful. Thanks a lot! Guosheng Wu -------------------------------------------- Guosheng Wu Dept. of Chem., Northwestern Univ. 2145 Sheridan Road, Evanston, IL, 60208-3113 --------------------------------------------