From chemistry-request@ccl.net Thu Dec 30 18:49:31 2004 Received: from turmiel.ch.uj.edu.pl (turmiel.ch.uj.edu.pl [149.156.71.252]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iBUNnSJx017385 for >ccl.net>; Thu, 30 Dec 2004 18:49:30 -0500 Received: from turmiel.ch.uj.edu.pl (localhost.localdomain [127.0.0.1]) by turmiel.ch.uj.edu.pl (8.12.8/8.12.8) with ESMTP id iBV061Df019250 (version=TLSv1/SSLv3 cipher=EDH-RSA-DES-CBC3-SHA bits=168 verify=NO) for >ccl.net>; Fri, 31 Dec 2004 01:06:04 +0100 Received: (from apache@localhost) by turmiel.ch.uj.edu.pl (8.12.8/8.12.8/Submit) id iBRChvH0014659; Mon, 27 Dec 2004 13:43:57 +0100 X-Authentication-Warning: turmiel.ch.uj.edu.pl: apache set sender to migda<>chemia.uj.edu.pl using -f Received: from 149.156.95.126 (SquirrelMail authenticated user migda) by mail.ch.uj.edu.pl with HTTP; Mon, 27 Dec 2004 13:43:57 +0100 (CET) Message-ID: <4695.149.156.95.126.1104151437.squirrel<>mail.ch.uj.edu.pl> Date: Mon, 27 Dec 2004 13:43:57 +0100 (CET) Subject: Re: CCL:Fermi-Contact contribution to J coupling From: "Wojciech Migda" >chemia.uj.edu.pl> To: >ccl.net> X-Priority: 3 Importance: Normal Reply-To: migda<>chemia.uj.edu.pl X-Mailer: SquirrelMail (version 1.2.11) MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-2 Content-Transfer-Encoding: 8bit X-Virus-Scanned: by amavisd-new X-Spam-Status: No, hits=0.6 required=7.5 tests=FVGT_s_SINGLE_LETTER autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi, nobody has answered my questions, but I have found answer to one of them myself. I have summarized my thoughts in a document entitled ,,Nuclear Spin-Spin Coupling Constants in Gaussian 03 for dummies''. It is available in a PDF format at the adress below: http://www.chemia.uj.edu.pl/~migda/sscc.pdf regards, Wojciech Migda From chemistry-request@ccl.net Fri Dec 31 05:39:36 2004 Received: from turmiel.ch.uj.edu.pl (turmiel.ch.uj.edu.pl [149.156.71.252]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iBVAdYOu016354 for >ccl.net>; Fri, 31 Dec 2004 05:39:35 -0500 Received: from turmiel.ch.uj.edu.pl (localhost.localdomain [127.0.0.1]) by turmiel.ch.uj.edu.pl (8.12.8/8.12.8) with ESMTP id iBVAuCDd028188 (version=TLSv1/SSLv3 cipher=EDH-RSA-DES-CBC3-SHA bits=168 verify=NO) for >ccl.net>; Fri, 31 Dec 2004 11:56:12 +0100 Received: (from apache@localhost) by turmiel.ch.uj.edu.pl (8.12.8/8.12.8/Submit) id iBVAuCkO028184; Fri, 31 Dec 2004 11:56:12 +0100 X-Authentication-Warning: turmiel.ch.uj.edu.pl: apache set sender to migda<>chemia.uj.edu.pl using -f Received: from 149.156.95.126 (SquirrelMail authenticated user migda) by mail.ch.uj.edu.pl with HTTP; Fri, 31 Dec 2004 11:56:12 +0100 (CET) Message-ID: <1251.149.156.95.126.1104490572.squirrel<>mail.ch.uj.edu.pl> Date: Fri, 31 Dec 2004 11:56:12 +0100 (CET) Subject: Re: CCL:Fermi-Contact contribution to J coupling From: "Wojciech Migda" >chemia.uj.edu.pl> To: >ccl.net> X-Priority: 3 Importance: Normal Reply-To: migda<>chemia.uj.edu.pl X-Mailer: SquirrelMail (version 1.2.11) MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-2 Content-Transfer-Encoding: 8bit X-Virus-Scanned: by amavisd-new X-Spam-Status: No, hits=0.6 required=7.5 tests=FVGT_s_SINGLE_LETTER autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi, nobody has answered my questions, but I have found answer to one of them myself. I have summarized my thoughts in a document entitled ,,NMR Spin-Spin Coupling Constants in Gaussian 03 for dummies''. It is available in a PDF format at the adress below: http://www.chemia.uj.edu.pl/~migda/sscc.pdf regards, Wojciech Migda From chemistry-request@ccl.net Wed Dec 22 13:17:32 2004 Received: from imap.univie.ac.at (mail.univie.ac.at [131.130.1.27]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iBMIHUTg015333 for >ccl.net>; Wed, 22 Dec 2004 13:17:31 -0500 Received: from univie.ac.at (nt.itc.univie.ac.at [131.130.39.37]) by imap.univie.ac.at (8.12.10/8.12.10) with ESMTP id iBMIXQDl251584 for >ccl.net>; Wed, 22 Dec 2004 19:33:28 +0100 Message-ID: <41C9BDF6.6020700<>univie.ac.at> Date: Wed, 22 Dec 2004 19:33:26 +0100 From: Daniel Tunega >univie.ac.at> Organization: Institute for Theoretical Chemistry and Structural Biology, University of Vienna User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.4) Gecko/20030624 Netscape/7.1 X-Accept-Language: de, sk, en MIME-Version: 1.0 To: Computational Chemistry List >ccl.net> Subject: IUSS - SYMPOSIUM Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-DCC-ZID-Univie-Metrics: mx9.univie.ac.at 4248; Body=1 Fuz1=1 Fuz2=1 X-Spam-Status: No, hits=0.6 required=7.5 tests=SUBJ_ALL_CAPS 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, on behalf of the organisers I would like to announce the Symposium "Advances of molecular modeling - Perspectives for soil research" planned in Vienna, October 21-22 2005. This symposium aims at both theoretical chemists and practical soil scientists. It is intended to summarize advanced tools of theoretical chemistry suitable for applications in soil science and to provide concrete examples for their application. Further information on registration and participation can be found on: http://www.boku.ac.at/boden/ammsr/ammsr.html Sincerely, ****************************************************************** Daniel Tunega Institute for Theoretical Chemistry and Structural Biology University of Vienna Waehringerstrasse 17 A-1090 Vienna, Austria Phone: +43-1-4277-52749 Fax : +43-1-4277-9527 Email: Daniel.Tunega<>univie.ac.at ****************************************************************** From chemistry-request@ccl.net Thu Dec 30 19:14:36 2004 Received: from yangtze.hku.hk (yangtze.hku.hk [147.8.148.244]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iBV0EXJx019145 for ; Thu, 30 Dec 2004 19:14:34 -0500 Received: from yangtze.hku.hk (yangtze.hku.hk [127.0.0.1]) by yangtze.hku.hk (8.12.8/8.12.8) with ESMTP id iBV0Yiv4000898 for ; Fri, 31 Dec 2004 08:34:44 +0800 Received: from localhost (lhhu@localhost) by yangtze.hku.hk (8.12.8/8.12.8/Submit) with ESMTP id iBT6grh4027396 for ; Wed, 29 Dec 2004 14:43:28 +0800 Date: Wed, 29 Dec 2004 14:42:53 +0800 (HKT) From: HU lihong To: chemistry(at)ccl.net Subject: About AUTODOCK grid point Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.0 required=7.5 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, I have two questions about Autodock. (1) I am trying to docking several small ligands to a huge molecule by AUTODOCK. But by Autodock tool, I found the maximum grid point only can only be set to 126 in 3D. And I check the autodock manual I haven't found there is a limit about grid point. Did anyone have similar experiences? Could you please share them with me? (2)Does anyone have Phosphorus of ATP parameters? Thanks a lot, All the best, Holly