From chemistry-request@ccl.net Thu Sep 2 08:37:46 2004 Received: from web25108.mail.ukl.yahoo.com (web25108.mail.ukl.yahoo.com [217.12.10.56]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i82Dbj1J022217 for ; Thu, 2 Sep 2004 08:37:45 -0500 Message-ID: <20040902134700.61994.qmail..at..web25108.mail.ukl.yahoo.com> Received: from [137.158.128.107] by web25108.mail.ukl.yahoo.com via HTTP; Thu, 02 Sep 2004 14:47:00 BST Date: Thu, 2 Sep 2004 14:47:00 +0100 (BST) From: =?iso-8859-1?q?Jeff=20C?= Subject: Queries: GAMESS-UK and 3D QSAR To: chemistry..at..ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-Spam-Status: No, hits=0.3 required=7.5 tests=FVGT_s_OBFU_Q1,RM_ft_Iso8859 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 CCL scientists, I am a novice who is currently learning GAMESS-UK. Can someone please tell me what is the silly mistake I am making when after my calculation is completed, I can t find the optimised atomic coordinates. I know this must be trivial to most of you but your input would really help me tremendously. In addition, can any one also please kindly tell me what is the most affordable (yet efficient) 3D QSAR software used in drug design. Much appreciated. Best regards Jeff ___________________________________________________________ALL-NEW Yahoo! Messenger - all new features - even more fun! http://uk.messenger.yahoo.com