From chemistry-request@server.ccl.net Sun Mar 24 02:22:22 2002 Received: from 263.net ([202.96.44.43]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g2O7Lnp21480 for ; Sun, 24 Mar 2002 02:22:21 -0500 Received: by 263.net (Postfix, from userid 60001) id 817D11C6DCB53; Sun, 24 Mar 2002 15:18:28 +0800 (CST) Subject: Fw:(by songyunlong@263.net)=?gb2312?B?SG93IHRoZSBwYXJ0aWFsIGNoYXJnZXMgYmUgY29tcHV0ZWQgaW4gQ1ZGRiBmb3JjZSBmaWVs MIME-Version: 1.0 Message-ID: <3C994EBB.00000D.11281@mta4> Date: Thu, 21 Mar 2002 11:08:43 +0800 (CST) From: "宋云龙" To: chemistry@ccl.net Subject: =?gb2312?B?SG93IHRoZSBwYXJ0aWFsIGNoYXJnZXMgYmUgY29tcHV0ZWQgaW4gQ1ZGRiBmb3JjZSBmaWVs ZA==?= X-Priority: 3 X-Originating-IP: [61.171.34.6] X-Mailer: Coremail2.0 Copyright Tebie Ltd., 2001 Dear all the CCLers: I am a user of InsightII of Accelrys(former MSI). When I perform comutations,such as molecular minization or dynamics,I often use CVFF force field. I always use FF (Force Field). This command is activated on the left side by clicking on the FF button. Then select Forcefield/Potentials and make sure that all of the settings as follows. Potential Action [Fix] Partial Charge Action [Fix] Formal Charge Action [Fix or Accept] My question is how the partial charges of my molecules are computed? In my opinion,the partial charges are part of the CVFF force field. When CVFF is used, the partial charges are automatically loaded from the system file. This is quite different from MM2 (Tripos) method which often calculate partial charge through Gasteiger-Huckel method for small molecules.Is this so? I have referred several papers, but find no how the charges are computed. I am eager to get any helpful suggestions. Thank you in advance! Song Yunlong songyunlong@263.net __________________________________________ 邮件到了吗?手机告诉你(http://mail.263.net/mmail/index.html) 点击下载95963上网直通车(http://www.263.net/0ji/StarDialer.exe) 我拿什么来诱惑你(http://95963.263.net/) 化妆品三折,香水半价(http://shopping.263.net/class004.htm)