Fw:(by songyunlong ^at^ 263.net)=?gb2312?B?SG93IHRoZSBwYXJ0aWFsIGNoYXJnZXMgYmUgY29tcHV0ZWQgaW4gQ1ZGRiBmb3JjZSBmaWVs

From: "ֻ־װֱֶת" <songyunlong ^at^ 263.net>
Subject: Fw:(by songyunlong ^at^ 263.net)=?gb2312?B?SG93IHRoZSBwYXJ0aWFsIGNoYXJnZXMgYmUgY29tcHV0ZWQgaW4gQ1ZGRiBmb3JjZSBmaWVs
Date: Thu, 21 Mar 2002 11:08:43 +0800 (CST)

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 ^at^ 263.net
 __________________________________________
 ÓÊ¼þµ½ÁËÂð?ÊÖ»ú¸æËßÄã(http://mail.263.net/mmail/index.html)
 µã»÷ÏÂÔØ95963ÉÏÍøÖ±Í¨³µ(http://www.263.net/0ji/StarDialer.exe)
 ÎÒÄÃÊ²Ã´À´ÓÕ»óÄã(http://95963.263.net/)
 »¯×±Æ·ÈýÕÛ,ÏãË®°ë¼Û(http://shopping.263.net/class004.htm)