From chemistry-request@server.ccl.net Fri Oct 15 10:03:45 1999 Received: from ms.dicp.ac.cn ([159.226.159.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA28604 for ; Fri, 15 Oct 1999 10:03:37 -0400 Received: from p100 ([159.226.159.123]) by ms.dicp.ac.cn (8.8.5/SCO5) with SMTP id VAA24814; Fri, 15 Oct 1999 21:52:31 +0800 (CST) Message-Id: <199910151352.VAA24814@ms.dicp.ac.cn> Date: Fri, 15 Oct 1999 22:2:8 +0800 From: Li Guo Hui Reply-To: chenhua@ms.dicp.ac.cn To: Yongxing Liu CC: "CHEMISTRY@ccl.net" Subject: Re: Re: CCL:How can get charge distribution fastly and correctly in MDS of biomolecules. Organization: Dalian Institute of Chemical Physics X-mailer: FoxMail 3.0 beta 1 [cn] Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear,Mr.Liu: from what you told me, i got that: in principle, one should calculate charge distribution in molecule for each time step during simulation. major reason is that one cannot do this job just because it cost time very much if calculating for all steps. another minor reason is that forcefield with polarizale isnot existing. Best Wishes With You Li Guo Hui State Key Lab of Molecular Reaction Dynamics Dalian Institute of Chemical Physics Chinese Academy of Sciences