From chemistry-request@server.ccl.net Fri Dec 4 12:13:20 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA00707 for ; Fri, 4 Dec 1998 12:13:20 -0500 Received: from stark.udg.es (stark.udg.es [130.206.128.61]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id MAA16772 Fri, 4 Dec 1998 12:08:41 -0500 (EST) Received: from stark.udg.es (cactus.udg.es [130.206.128.70]) by stark.udg.es (950413.SGI.8.6.12/950213.SGI.AUTOCF) via ESMTP id SAA09839 for ; Fri, 4 Dec 1998 18:08:33 -0200 Message-ID: <3668178E.7DA96BA4@stark.udg.es> Date: Fri, 04 Dec 1998 18:10:39 +0100 From: "Marta Forés i Bocsh" X-Mailer: Mozilla 4.04 [ca] (Win95; I) MIME-Version: 1.0 To: Lista de Quimica Subject: Energy value for a specific initial orbital set Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear CCL, We need to get the UB3LYP energy of a molecule with a specific guess obtained from a previous calculation. In GAUSSIAN, there is an option scf(maxcyc=N) that allows to specify the number of scf cycles (N) you want. If N=-1 the program does not do any scf cycle and gives you directly the nuclear energy, if N=0 the program does as many cycles as it is necessary to have the energy converged and if N=1 one gets the energy obtained after doing the second scf cycle (and with the #P option it does not give you the electronic energy difference between the two first cycles, which would permit you to know the fist energy value) Does anybody know if there is any way to obtain the energy value for a specific initial orbital set (obtained from a guess=read commend). Thank you in advance. Marta \\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\ Marta Forés i Bosch Institut de Química Computacional Universitat de Girona Campus Montilivi 17071 Girona, CATALONIA (Spain) Voice +34.972.41.83.58 FAX +34.972.41.83.56 e-mail: marta@stark.udg.es /////////////////////////////////////////////////////////// From chemistry-request@server.ccl.net Fri Dec 4 15:17:41 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA00799 for ; Fri, 4 Dec 1998 15:17:41 -0500 Received: from mail.gmd.de (mail.gmd.de [129.26.8.90]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id PAA19129 Fri, 4 Dec 1998 15:13:17 -0500 (EST) Received: from cartan (cartan.gmd.de [129.26.8.171]) by mail.gmd.de (8.8.8/8.8.8) with SMTP id VAA25946 for ; Fri, 4 Dec 1998 21:13:00 +0100 (MET) Received: from gmd.de (boyer) by cartan with SMTP id AA17042 (5.67b/IDA-1.5 for ); Fri, 4 Dec 1998 21:13:00 +0100 Sender: hoffmann@gmd.de Message-Id: <3668424C.1273D4A2@gmd.de> Date: Fri, 04 Dec 1998 21:13:00 +0100 From: Daniel Hoffmann X-Mailer: Mozilla 4.5 [en] (X11; I; SunOS 5.6 sun4u) X-Accept-Language: en Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: ISMB'99, first call for tutorials Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit FIRST CALL FOR TUTORIALS The Seventh International Conference on Intelligent Systems for Molecular Biology (ISMB '99) August 6 - August 10, 1999 Heidelberg, Germany http://ismb99.gmd.de Sponsored by the International Society for Computational Biology (in cooperation with the American Association for Artificial Intelligence, the German Informatics Society, and DECHEMA) ATTEND ONE OF THE PREMIER INTERNATIONAL MEETINGS IN BIOINFORMATICS AND ENJOY THE RARE SIGHT OF A TOTAL SOLAR ECLIPSE Because of the interdisciplinary nature of the community, the educational tutorial program at ISMB has developed into an important component of the conference. As in previous years, the first day of the conference (Aug 6, 1999) will be devoted to tutorials. ISMB'99 tutorials will involve either half-day (3-4 hours) or full-day (6-7) hours of instruction, and will require the advance preparation of high quality, peer reviewed materials for the students. We are soliciting proposals for introductory or advanced tutorials appropriate to this diverse conference community. Below is a sample of some previous tutorial topics: - Introduction to Intelligent Systems for Biologists - Introduction to Biology for Computer Scientists - Protein Structure Prediction - Protein Evolution - Statistical Foundations for Multiple Sequence Alignment - Computational Methods for Molecular Docking These are indicative of the type and scope of the proposals that we are soliciting this year. We are also interested in proposals involving recent advances in the field that have not previously been covered by ISMB tutorials. All tutorial instructors will receive an honorarium and have conference fees waived. In cases where there are multiple instructors, the honorarium will be shared among them. The organizers reserve the right to cancel tutorials which do not have a reasonable attendance. In such cases, advance warning will be given a partial honorarium may be paid to the instructor(s) depending on the amount of advanced work carried out for the tutorial. Key Dates: Abstracts due: January 10, 1999 Full proposals due: February 5, 1999 Reply to proposals: March 26, 1999 Draft handouts due: April 25, 1999 Final handouts due: June 20, 1999 If you are interested in proposing a tutorial, please send a short (approximately one page) indication of your interest, describing the context of the tutorial, its importance to the ISMB audience and your qualifications to teach it. These are due no later than January 10, 1999 and should be sent via email to: Hans-Werner Mewes ISMB999 Tutorial Coordinator mewes@mips.embnet.org Note that in the past we have received more applications for tutorials than slots, so please make a clear case for the appropriateness of your proposed tutorial. From chemistry-request@server.ccl.net Fri Dec 4 17:04:02 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA00937 for ; Fri, 4 Dec 1998 17:04:01 -0500 Received: from moonbase.hpc.maci.ucalgary.ca ([136.159.79.200]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id QAA23921 Fri, 4 Dec 1998 16:59:36 -0500 (EST) Received: by moonbase.hpc.maci.ucalgary.ca id AA10499; Fri, 4 Dec 1998 14:58:49 -0700 Sender: fridman@moonbase.hpc.maci.ucalgary.ca Message-Id: <36685B19.B683442F@cpsc.ucalgary.ca> Date: Fri, 04 Dec 1998 14:58:49 -0700 From: Robert Fridman Organization: WurcNet Inc. X-Mailer: Mozilla 4.06 [en] (X11; I; OSF1 V4.0 alpha) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: suscribe Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit subscribe Robert. ---------------------------------------------------------------------- Robert Fridman rfridman@ucalgary.ca WurcNet Inc. University of Calgary Calgary, Alberta phone (403) 220-6779 Canada fax (403) 284-4707 From chemistry-request@server.ccl.net Fri Dec 4 18:58:46 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA01099 for ; Fri, 4 Dec 1998 18:58:45 -0500 Received: from dedalus.lcc.ufmg.br (dedalus.lcc.ufmg.br [150.164.65.10]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id SAA26903 Fri, 4 Dec 1998 18:54:16 -0500 (EST) Received: from localhost by dedalus.lcc.ufmg.br (AIX 3.2/UCB 5.64/4.03) id AA81802; Fri, 4 Dec 1998 21:54:12 -0200 Organization: Universidade Federal de Minas Gerais - LCC - Brasil Date: Fri, 4 Dec 1998 21:54:12 -0200 (BDB) From: ramon kleber da rocha To: Computational Chemistry Mailing List Subject: DIBUG mailing list Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi everybody, Does anybody know how can I subscribe in DIBUG mailing list (Discover Insight Biosym Users Group) ? I have been tried to find it on WWW without success. The last new I got was about two years ago. Thanks. ________________________________________________________________________________ Ramon Kleber da Rocha, MSc. VOICE +55-31-499-5765 e-mail rkrocha@dedalus.lcc.ufmg.br FAX +55-31-499-5700 Laboratorio de QSAR e Modelagem Molecular Nucleo de Estudos em Quimica Medicinal - NEQUIM - http://www.qui.ufmg.br/~nequim Departamento de Quimica - Instituto de Ciencias Exatas Universidade Federal de Minas Gerais Av. Presidente Antonio Carlos, 6627 Campus Pampulha CEP 31-270-901 - Belo Horizonte - Minas Gerais - Brasil ________________________________________________________________________________