From h.rzepa@ic.ac.uk Mon Mar 29 07:56:36 1993 Message-Id: <9303290757.AA08230@cscmgb.cc.ic.ac.uk> Date: Mon, 29 Mar 1993 07:56:36 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Henry Rzepa) (Henry Rzepa) Subject: SMD Could someone update me on the current status of the SMD protocols and ratification? What version have we currently reached. Is there an on-line definition of the protocol available somewhere. I want to propose this format, along with the MDL molfile format as a registered Gopher+ attribute. Any feedback on this? Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 1.3.1, Tel:+44 71 225 8339, Fax:+44 71 589 3869. From ADAMO@CHEMNA.DICHI.UNINA.IT Mon Mar 29 12:28:49 1993 Date: 29 Mar 1993 12:28:49 +0000 (WET) From: ADAMO@CHEMNA.DICHI.UNINA.IT Subject: looking for ACES program To: chemistry@ccl.net Message-Id: <01GWDPIEOPR60007AS@CHEMNA.DICHI.UNINA.IT> Ciao net-friends, is there someone that can help me? Some mounths ago I sent an e-massage to "aces2@qtp.ufl.edu" to receive information about obtaining the program ACES II, developed by prof. Bartlett group . Although this was the procedure indicated by the authors (Int. J. Quantum Chem., QCS n. 26), I never received any answer. I believe that the address in my possession is wrong or there are some net problems. So I should like if someone have the right address or know how to contact one of the authors to receive a copy of the program. Ciao Carlo Adamo ------------------------------------------------------------------------------- Carlo Adamo | tel. +39-81-5476504 Dipartimento di Chimica | fax +39-81-5527771 via Mezzocannone 4 | e-mail ADAMO@CHEMNA.DICHI.UNINA.IT I-80134 Napoli | Italy | ________________________________________________________________________________ From mbdtsrl@hpb.ch.man.ac.uk Mon Mar 29 10:25:30 1993 From: Robert Laird Message-Id: <27968.9303291449@hpb.ch.man.ac.uk> Subject: Fe-O calculation To: CHEMISTRY@ccl.net Date: Mon, 29 Mar 93 15:49:03 BST Dear All, Does anyone know the ground state configuration of the Fe-O species (ab initio calculations or experimental values), assuming it has a charge of +2 and a multiplicity of 3. Thanks from : mbdtsrl@hpb.ch.man.ac.uk From rafapa@obelix.cica.es Mon Mar 29 10:40:06 1993 From: rafapa@obelix.cica.es (Rafael Rodriguez Pappalardo) Message-Id: <9303291513.AA09165@obelix.cica.es> Subject: Free enrgy & Gaussian To: chemistry@ccl.net Date: Mon, 29 Mar 93 17:13:33 MET Dear Comp. Chem. List readers, In the thermochemistry section of a frequency job in Gaussian there are several energetic terms. I'm confuse about which ones I need to use to convert to Free energy. Could someone tell me the procedure? Thank you in advance, Dr. Rafael R. Pappalardo Dept. Physical Chemistry Univ. de Sevilla (SPAIN) e-mail:rafapa@obelix.cica.es From jeanne@TC.Cornell.EDU Mon Apr 1 07:57:12 1993 Date: Mon, 29 Mar 1993 12:57:12 -0500 From: "Jeanne C. Miller" Message-Id: <199303291757.AA11817@theory.TC.Cornell.EDU> To: amber@cgl.ucsf.edu, charmm-bbs-sysop@emperor.harvard.edu, Subject: KSR Symposium Announcement ========= SYMPOSIUM ========= Simulation of Polypeptide and Protein Structure May 3-4, 1993 A symposium to discuss research progress in the Theory CenterUs Parallel Processing Resource for Biomedical Scientists, as well as recent advances in computational chemistry and polypeptide modeling. ======== LOCATION ======== Sheraton Inn and Conference Center One Sheraton Drive Ithaca, New York 14850 ================== PRELIMINARY AGENDA ================== Malvin H. Kalos Director, Cornell Theory Center Welcome & Overview of the Parallel Processing Resource for Biomedical Scientists David Shalloway Biochemistry, Cornell University Effective Energy Simulating Annealing for Molecular Structure Prediction Harold Scheraga Chemistry, Cornell University The Multiple-minima Problem in Protein Folding Peter Kollman University of California/San Francisco Molecular Dynamics and Free Energy Calculations of Protein George Nemethy Biomathematical Sciences/Mt. Sinai Medical Center The Structure and Assembly of Collagen Daniel Ripoll/Richard Gillilan Cornell Theory Center Simulation and Visualization of Acetylcholinesterase Electrostatics Klaus Schulten Physics, University of Illinois Urbana-Champaign Large Scale Simulations of Protein-Membrane Systems John Brady Food Science, Cornell University Molecular Dynamics Simulations of Carbohydrates Andrew McCammon Chemistry, University of Houston Computer-aided Molecular Design Chani Pangali Kendall Square Research Corporation Computational Chemistry on the KSR1 Jan Hermans Professor, Biophysics University of North Carolina/Chapel Hill Molecular Dynamics Studies of Peptide Conformational Equilibrium Dr. Dzung Nguyen, Ph.d Scientist, Biosym Technologies, Inc. Molecular Dynamics Study of the Structure and Dynamics of Proteins in a Crystalline Lonic Environment ============== POSTER SESSION ============== To apply for a poster session and/or video theatre presentation, please send abstract of research to cal@tc.cornell.edu by March 30, 1993. ======== WORKSHOP ======== In conjunction with the symposium, the Theory Center will conduct, during May 5-7, a training workshop on using the KSR1 parallel computer. A fee will be charged for the training workshop. Registration available separately. ============== ACCOMMODATIONS ============== Two local hotels have set aside rooms for the nights of May 3-4. Please make your reservations directly with the hotel and mention that you are coming for the Simulation of Polypeptide and Protein Structure symposium. Reservations must be made by April 12 to assure room availability. Sheraton Inn One Sheraton Drive Ithaca, NY 14850 607-257-2000 or 1-800-257-6992 607-257-3998 (fax) Rates start at $62 Holiday Inn 2310 North Triphammer Road Ithaca, NY 14850 607-257-3100 or 1-800-465-4329 607-257-4425 (fax) Rates start at $60 ================= REGISTRATION FORM ================= Return this part only, by April 5: Symposium on Simulation of Polypeptide and Protein Structure May 3-4, 1993 Sheraton Inn and Conference Center, Ithaca, NY Name: __ Title: __ Organization: __ Address: __ City/State/Zip/Country: __ Phone/Fax: __ Email: __ Special dietary requirements: Kosher__ Vegetarian__ Other ________________________________________ Return completed form to: (deadline April 5, 1993) Donna Smith, Conference Coordinator 422 Theory Center Cornell University Ithaca, NY 14853 607-254-8686; 607-254-8888 (fax) donna@tc.cornell.edu From dave@carbon.chem.csiro.au Tue Apr 2 04:31:21 1993 Message-Id: <199303292331.AA18237@shark.mel.dit.csiro.au> Date: Tue, 30 Mar 93 09:31:21 EST From: (Dr.) Dave Winkler Subject: Re: Molfile formats and Gopher attributes To: chemistry@ccl.net In response to Henry Rzepa's query on molfile formats and Gopher attributes, I would like to put in a plug for SMILES representation as well as MDL molfiles. SMILES is becoming a standard and having a simple text string for a structure (given that 2-D and 3-D structures can be rapidly generated now using CONCORD and other programs) can be very usefulin many situations. Cheers, Dave __________________________________________________________________________ Dr. David A. Winkler Voice: 61-3-542-2244 Principal Research Scientist Fax: 61-3-543-8160 CSIRO Division of Chemicals and Polymers Private Bag 10 Clayton, Australia. "Life is what happens to you while you're making other plans" From chemistry-request@ccl.net Tue Mar 30 00:52:01 1993 Date: 29 Mar 93 20:32:56-0500 From: SBPM Marc GINGOLD Message-Id: <9303291932.AA05826(a)david.saclay.cea.fr> To: chemistry@ccl.net Subject: CRAY EL Has someone any clue, impression, data on CRAY EL performance with chemistry ? Thanks in advance. --- Administrivia: This message is automatically appended by the mail exploder. 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