From chemistry-request@ccl.net Fri Mar 12 07:54:33 2004 Received: from mail.uct.ac.za (mail.uct.ac.za [137.158.128.3]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i2CCsVjs004177 for ; Fri, 12 Mar 2004 07:54:32 -0500 Received: from [137.158.164.32] (helo=neon) by mail.uct.ac.za with smtp (Exim 3.35 #1) id 1B1mDO-000M9U-00 for chemistry=at=ccl.net; Fri, 12 Mar 2004 14:56:38 +0200 Message-ID: <003501c40831$6fa80ac0$20a49e89@neon> From: "Dot Pink" To: "CCL" Subject: Registration for WATOC05 Open Date: Fri, 12 Mar 2004 14:56:28 +0200 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1158 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1165 X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear Colleagues, Registration is now open for the 7th Congress of the World Association of Theoretically Oriented Chemists (WATOC05) to be held in Cape Town, South Africa from 16-21 January in 2005. We are now ready to receive abstract submissions for oral and poster presentations. While provisional acceptance of submissions may be issued, final acceptance of an abstract will only take place once at least one author has registered for the conference. Please take a moment to view the conference web site at http://www.sun.ac.za/watoc05 to see the latest list of confirmed speakers, the scientific programme and registration fees. The early bird registration period is from the 3rd March 2004 to the 30th June 2004. We invite you to submit a paper and register in the early bird period. Kevin J. Naidoo (WATOC05 Conference Chair) From chemistry-request@ccl.net Fri Mar 12 12:40:18 2004 Received: from mxout3.cac.washington.edu (mxout3.cac.washington.edu [140.142.32.166]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i2CHeGjs024103 for ; Fri, 12 Mar 2004 12:40:17 -0500 Received: from smtp.washington.edu (smtp.washington.edu [140.142.33.9]) by mxout3.cac.washington.edu (8.12.11+UW04.02/8.12.11+UW04.02) with ESMTP id i2CHgNPN011864 for ; Fri, 12 Mar 2004 09:42:24 -0800 Received: from u.washington.edu (D-128-95-235-225.dhcp4.washington.edu [128.95.235.225]) (authenticated bits=0) by smtp.washington.edu (8.12.11+UW04.02/8.12.11+UW04.02) with ESMTP id i2CHgN7r025562 (version=TLSv1/SSLv3 cipher=RC4-MD5 bits=128 verify=NOT) for ; Fri, 12 Mar 2004 09:42:23 -0800 Message-ID: <4051F685.9020504-.at.-u.washington.edu> Date: Fri, 12 Mar 2004 09:42:29 -0800 From: Oliver Hucke User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.0.2) Gecko/20030208 Netscape/7.02 X-Accept-Language: en-us, en MIME-Version: 1.0 To: CCL Subject: CCL: MOE - MMFF94s geometry - follow up Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear All, yesterday I sent an email describing problems with geometries obtained after minimization with the MMFF94s force field within MOE. First of all I want to thank James Robinson and Axel Mathieu for their replies. I turns out that the problem was the combined use of the "solvation" and the "distance dependent dielectric" options. In contrast to the docking tutorial the program obviously does not like this combination - and this makes sense, of course. I need to apologize. I should not have used this combination! I still do not know how to model a 9-6 van der Waals potential. Any hints are very much appreciated. Oliver -- _______________________________________________________________ Oliver Hucke, Dr. Health Sciences Building - K418C University of Washington 1959 NE Pacific St. Dept. of Biochemistry phone: (206) 685 7046 Box 357742 fax : (206) 685 7002 Seattle, WA 98195-7742 email: ohucke-.at.-u.washington.edu _______________________________________________________________