From separk@pollux.usc.edu Fri Mar 8 01:15:02 1996 Received: from pollux.usc.edu for separk@pollux.usc.edu by www.ccl.net (8.7.1/950822.1) id AAA06398; Fri, 8 Mar 1996 00:34:38 -0500 (EST) Received: (from separk@localhost) by pollux.usc.edu (8.7.2/8.7.2/usc) id VAA09477 for CHEMISTRY@www.ccl.net; Thu, 7 Mar 1996 21:34:30 -0800 (PST) Date: Thu, 7 Mar 96 21:34:29 PST From: "S. Park" To: CHEMISTRY@www.ccl.net Subject: free molecular mechanics code? Message-ID: Hello, I would like to learn molecular mechanics by trying publicly available codes with some data. Could anyone kindly tell me where I could find simple (free) codes that I can start with? Specifically, I would like to have some experience on force field calculation and I wonder if there are ftp sites (web sites) where I could find parameters for the calculation. Thank you very much for your time! Regards, Seongbin Park (separk@pollux.usc.edu) From owner-chemistry@ccl.net Fri Mar 8 07:15:03 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id GAA08565; Fri, 8 Mar 1996 06:53:12 -0500 (EST) Received: from prades.cesca.es for zsyamp01@bastiments.cesca.es by bedrock.ccl.net (8.7.1/950822.1) id GAA05245; Fri, 8 Mar 1996 06:52:37 -0500 (EST) Received: from bastiments.cesca.es by prades.cesca.es with SMTP (1.38.193.4/16.2) id AA01985; Fri, 8 Mar 1996 12:50:03 +0100 Received: by bastiments.cesca.es (931110.SGI/930416.SGI) for @prades.cesca.es:chemistry@ccl.net id AA07366; Fri, 8 Mar 96 12:56:07 +0100 From: "Alicia Martinez Puebla" Message-Id: <9603081256.ZM7364@bastiments.cesca.es> Date: Fri, 8 Mar 1996 12:56:07 +0100 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: chemistry@ccl.net Subject: Gaussian Workshop at Barcelona on 30-31 May Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 With the sponsoring of Cray Research, Inc. Spain, Centre de Computacio i Comunicacions de Catalunya (C4) and Universitat de Barcelona announce INTRODUCTION TO GAUSSIAN: THEORY AND PRACTICE Date: May 30 - 31 Location: Centre de Supercomputacio de Catalunya (CESCA) Cray Research Spain is pleased to sponsor "Introduction to Gaussian: Theory and Practice." The workshop will cover the full range of methods available in the Gaussian package with emphasis on new methods and features which make Gaussian applicable to an ever widening spectrum of questions. The workshop is structured to provide an introduction to electronic structure theory as well as a hands-on review for researchers, students, and scientists in industry. The workshop will have emphasis on performance and utilization of Cray Research, Inc. supercomputers. In addition, practical strategies for doing CASSCF calculations will be presented. Prof. Robb will discuss new CASSCF features along with some practical examples for planning and executing a CASSCF study. The language of the workshop is English. Instructors: Prof. Michael Robb King's College London Dr. Carlos Sosa Cray Research, Inc. Prof. Juan J. Novoa Universitat de Barcelona Mrs. Alicia Martinez CESCA Dr. Jose L. Andres Universitat de Girona Tentative Agenda Topics: Introduction to Electronic Structure Theory Building Gaussian Input Decks Simple Model Chemistries SCF Methods (RHF/UHF/ROHF, GVB, MCSCF) Geometry Optimization Techniques Electron Correlation Methods Density Functional Theory Methods Thermochemistry via Model Chemistries Interpretation of Results and Molecular Properties Solvent Effects on Molecular Electronic Structure Gaussian Utilities Gaussian Performance on Cray Research Supercomputers & Estimating Resource Requirements The workshop will run from 9:00 AM to 1:00 PM and from 3:00 PM to 7:00 PM. Tentatively, lectures will run from 9:00 AM to 11:00 AM and 3:00 PM to 5:00 PM and Labs from 11:10 PM to 1:00 PM and from 5:10 to 7:00 PM. There will be 10 minutes recess between lectures. Additional hands-on sessions will be available. Workshop participants will be provided with access to the Cray to complete exercises, experiment and/or conduct short research topics. Each workshop participant will also be provided a copy of the Gaussian 94 User's Reference and a copy of Exploring Chemistry with Electronic Structure Methods. APPLICATION PROCEDURE All applicants must submit the attached application form and a cover letter which briefly (one or two paragraphs) describes your current research and how participating in this workshop will enhance it. The cover letter should also include one or two sentences indicating your level of experience with computers. Seats are limited (max. 20) and the potential applicants are encouraged to send the application material ASAP. Costs: Workshop registration: Academic - 17000 ptas Commercial/Private - 25000 ptas Students may apply for the 3 scholarships that will be awarded Hotel accomodations: A list of hotel accomodations in the vicinity of the CESCA facility will be made available to all registrants. Room reservations will be the responsibility of each participant. Meals: Meals will be the responsibility of each participant. PLEASE RETURN YOUR APPLICATION MATERIALS TO: cursg94@cesca.es (From where additional information can also be obtained) DEADLINES: Receipt of Registration Materials: May 1, 1996 ----------------------------------------------------------------------- APPLICATION FORM: Name: Affiliation: Address: Telephone: Facsimile: E-Mail Address: Please indicate your Research Standing (check one): Faculty _______ Postdoctorate _______ Graduate Student ______ Undergraduate Student _______ University Research Staff _______ University Non-Research Staff ______ Government _______ Industrial ______ Other ______ Remember to include the cover letter with the additional information.