From pettsj@visigoth.demon.co.uk Thu Aug 18 03:38:54 1994 Received: from post.demon.co.uk for pettsj@visigoth.demon.co.uk by www.ccl.net (8.6.9/930601.1506) id CAA24154; Thu, 18 Aug 1994 02:40:30 -0400 Received: from visigoth.demon.co.uk by post.demon.co.uk id aa25826; 18 Aug 94 7:38 GMT-60:00 X-Sender: (Unverified) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 18 Aug 1994 07:40:37 +0000 To: chemistry@ccl.net From: James Petts Subject: Zn parameters for CVFF? Message-ID: <9408180738.aa25826@post.demon.co.uk> Anydody have Zn parameters for CVFF/Discover? (This line is added because the chemistry mailer rejects one-liners) -- === James Petts === From thomas@salz.phych.ba-freiberg.de Thu Aug 18 05:38:55 1994 Received: from salz.phych.ba-freiberg.de for thomas@salz.phych.ba-freiberg.de by www.ccl.net (8.6.9/930601.1506) id EAA25050; Thu, 18 Aug 1994 04:50:12 -0400 From: Received: by salz.phych.ba-freiberg.de (AIX 3.2/UCB 5.64/4.03) id AA09802; Thu, 18 Aug 1994 10:50:49 +0200 Message-Id: <9408180850.AA09802@salz.phych.ba-freiberg.de> Subject: INTERP To: chemistry@ccl.net Date: Thu, 18 Aug 94 10:50:48 DFT X-Mailer: ELM [version 2.3 PL2] Hi Netters Does anyone know, where i can find the program INTERP It's a "interpretive environment for geochemical codes" and i think it was created bye R.L.Bassett at the university of arizona From DSMITH@uoft02.utoledo.edu Thu Aug 18 08:38:57 1994 Received: from uoft02.utoledo.edu for DSMITH@uoft02.utoledo.edu by www.ccl.net (8.6.9/930601.1506) id IAA26043; Thu, 18 Aug 1994 08:38:05 -0400 Received: from UOFT02.UTOLEDO.EDU by UOFT02.UTOLEDO.EDU (PMDF V4.3-7 #5345) id <01HG1R764O6S0042GC@UOFT02.UTOLEDO.EDU>; Thu, 18 Aug 1994 08:37:53 EST Date: Thu, 18 Aug 1994 08:37:52 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: new book - Modeling the Hydrogen Bond To: chemistry@ccl.net, mmodinfo@uoft02.utoledo.edu Message-id: <01HG1R764O6U0042GC@UOFT02.UTOLEDO.EDU> X-Envelope-to: chemistry@ccl.net X-VMS-To: CHEMISTRY, MMODINFO MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT BOOK ANNOUNCEMENT - available in 6-8 weeks ACS Symposium Series 569 MODELING THE HYDROGEN BOND Douglas A. Smith, Editor ISBN 0-8412-2981-3 This book was developed from a symposium sponsored by the Division of Computers in Chemistry at the 206th National Meeting of the American Chemical Society, Chicago, IL (USA), August 22-27, 1993. Stop by the ACS Books booth at the Washington ACS meeting to find out more information or to order. Approximate price $80. TABLE OF CONTENTS 1. A BRIEF HISTORY OF THE HYDROGEN BOND Douglas A. Smith Solvent and Molecular Electrostatic Potential Effects 2. COMPUTATION OF INTERMOLECULAR INTERACTIONS WITH A COMBINDED QUANTUM MECHANICAL AND CLASSICAL APPROACH Jiali Gao 3. INCLUSION OF EXPLICIT SOLVENT MOLECULES IN A SELF-CONSISTENT-REACTION FIELD MODEL OF SOLVATION T. A. Keith and M. J. Frisch 4. EFFECT OF HYDROGEN BONDING ON MOLECULAR ELECTROSTATIC POTENTIAL M. Dominic Ryan 5. COMPETING INTRA- AND INTERMOLECULAR HYDROGEN BONDS FOR ORGANIC SOLUTES IN AQUEOUS SOLUTION Peter I. Nagy, Graham J. Durant, Douglas A. Smith Theoretical Methods and Graphical Analysis 6. ENERGETICS AND STRUCTURE IN MODEL NEUTRAL, ANIONIC, AND CATIONIC HYDROGEN- BONDED COMPLEXES: COMBINED AB INITIO SCF/MP2 SUPERMOLECUALR, DENSITY FUNCTIONAL, AND MOLECULAR MECHANICS INVESTIGATION Nohad Gresh, Martin Leboeuf, Dennis Salahub 7. SAM1: GENERAL DESCRIPTION AND PERFORMANCE EVALUATION FOR HYDROGEN BONDS Andrew J. Holder and Earl M. Evleth 8. SEARCH FOR ANALYTICAL FUNCTIONS TO SIMULATE PROTON TRANSFERS IN HYDROGEN BONDS Steve Scheiner and Xiaofeng Duan 9. EFFECTIVE FRAGMENT METHOD FOR MODEING INTERMOLECULAR HYDROGEN-BONDING EFFECTS ON QUANTUM MECHANICAL CALCULATIONS Jan H. Jensen, Paul N. Day, Mark S. Gordon, Harold Basch, Drora Cohen, DAvid R. Barmer, Morris Kraus, and Walter J. Stevens 10. MODELING THE HYDROGEN BOND WITH TRANSFERABLE ATOM EQUIVALENTS Curt M. Breneman, Marlon Rhem, Tracy R. Thompson and Mei Hsu Dung 11. ANALYSIS OF HYDROGEN BONDING AND STABILITY OF PROTEIN SECONDARY STRUCTURES IN MOLECULAR DYNAMICS SIMULATION S. Vijayakumar, S. Vishveshwara, G. Ravishanker, and D. L. Beveridge 12. UNUSUAL CROSS-STRAND HYDROGEN BONDS IN OLIGOPURINE-OLIGOPYRIMIDINE DUPLEXES: COMPUTER GRAPHICS PRESENTATIONS OF HYDROGEN BONDS IN DNA MOLECULAR DYNAMICS Masayuki Shibata and Theresa Julia Zielinski 13. STRIPS: AN ALGORITHM FOR GENERATING TWO-DIMENSIONAL HYDROGE-BOND TOPOLOGY DIAGRAMS FOR PROTEINS G. Ravishanker, S. Vijayakumar, and D. L. Beveridge Applications to Molecules and Polymers 14. ROLE OF SPECIFIC INTERMOLECULAR INTERACTIONS IN MODULATING SPECTROSCOPIC PROPERTIES OF PHOTOREACTIVE COMPOUNDS BOUND TO PROTEINS Marshall G. Cory, Jr., Nigel G. J. Richarsds, and Micheal C. Zerner 15. COMPARISONS OF HYDROGEN BONDING IN SMALL CARBOHYDRATE MOLECULES BY DIFFRACTION AND MM3(92) CALCULATIONS A. D. French and D. P. Miller 16. ROLE OF NONBONDED INTERACTIONS IN DETERMINING SOLUTION CONFORMATIONS OF OLIGOSACCHARIDES Robert J. Woods, Bert Fraser-Reid, Raymond A. Dwek, and Christopher J. Edge 17. MODELING HYDROGEN BOND ENERGIES IN PSEUDOLADDER POLYMERS BASED ON THE POLYBENZOBISAZOLE BACKBONE S. Trohalaki, A. T. Yeates, and D. S. Dudis 18. BOROHYDRIDES AS NOVEL HYDROGEN-BOND ACCEPTORS M. A. Zottola, L. G. Pederson, P. Singh, and B. Ramsay-Shaw From A09039@VM.CC.METU.EDU.TR Thu Aug 18 10:38:59 1994 Received: from vm.cc.metu.edu.tr for A09039@VM.CC.METU.EDU.TR by www.ccl.net (8.6.9/930601.1506) id JAA27554; Thu, 18 Aug 1994 09:57:52 -0400 Message-Id: <199408181357.JAA27554@www.ccl.net> Received: from VM.CC.METU.EDU.TR by vm.cc.metu.edu.tr (IBM VM SMTP V2R2) with BSMTP id 9983; Thu, 18 Aug 94 16:56:03 TUR Received: from vm.cc.metu.edu.tr (NJE origin A09039@TRMETU) by VM.CC.METU.EDU.TR (LMail V1.2a/1.8a) with BSMTP id 0278; Thu, 18 Aug 1994 16:56:03 +0200 Date: Thu, 18 Aug 94 16:52:23 TUR From: hasan karaaslan Subject: MOPAC for SGI To: chemistry@ccl.net Dear Netters, I am looking for the program MOPAC 7.0 or MOPAC 6.0 for running on Silicon Graphics (Irix 3.3 and Irix 4.0.5) machines. Does anyone tell me where can I find a public copy of the program. Would you please send your comments to A09039@vm.cc.metu.edu.tr or hasan@indigo.chem.metu.edu.tr Thanks hasan From DSMITH@uoft02.utoledo.edu Thu Aug 18 13:39:06 1994 Received: from uoft02.utoledo.edu for DSMITH@uoft02.utoledo.edu by www.ccl.net (8.6.9/930601.1506) id NAA01631; Thu, 18 Aug 1994 13:09:34 -0400 Received: from UOFT02.UTOLEDO.EDU by UOFT02.UTOLEDO.EDU (PMDF V4.3-7 #5345) id <01HG20O6BTEO003MGE@UOFT02.UTOLEDO.EDU>; Thu, 18 Aug 1994 13:09:16 EST Date: Thu, 18 Aug 1994 13:09:16 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: my new job and address To: chemistry@ccl.net, mmodinfo@uoft02.utoledo.edu Message-id: <01HG20O6E87M003MGE@UOFT02.UTOLEDO.EDU> X-Envelope-to: chemistry@ccl.net X-VMS-To: CHEMISTRY, MMODINFO MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT As of 16 August, 1994, I have taken a position at Concurrent Technologies Corp. of Johnstown, PA. CTC is a non-profit company, a subsidiary of the University of Pittsburgh Trust, and is involved in many areas. My job title is Principal Technical Staff/Theoretical Chemist, and my charge is to start up a molecular modeling group which will support activities within CTC. I am a member of the Environmental and Energy division. More information about CTC is available upon request. In addition, I am still a tenured Associate Professor of Chemistry and member of the graduate faculty of the University of Toledo, although I have resigned >from that position effective June, 1995. Douglas A. Smith Principal Technical Staff/Theoretical Chemist Concurrent Technologies Corporation 1450 Scalp Avenue Johnstown, PA 15904 voice: (814) 269-2545 fax: (814) 269-2798 email: TBA (use dsmith@uoft02.utoledo.edu until further notice) Stadnard Disclamur: All opinions, comments, mistakes, endorsements and odd noises are my own, not my employer's. and still: Douglas A. Smith voice: N/A Associate Professor fax: N/A Department of Chemistry email: dsmith@uoft02.utoledo.edu and Center for Drug Design and Development The University of Toledo Toledo, OH 43606-3390 +---------------------------------+---------------------------------+ | "The juvenile sea squirt wanders through the sea searching for | | a suitable rock or hunk of coral to cling to and make its home | | for life. For this task it has a rudimentary nervous system. | | When it finds its spot and takes root, it doesn't need its | | brain any more so it eats it. It's rather like getting tenure." | | --source unknown | +-------------------------------------------------------------------+ From ivar@tera.chem.ut.ee Thu Aug 18 14:39:02 1994 Received: from Tera.chem.ut.ee for ivar@tera.chem.ut.ee by www.ccl.net (8.6.9/930601.1506) id OAA03032; Thu, 18 Aug 1994 14:16:01 -0400 Message-Id: From: ivar@tera.chem.ut.ee (Ivar Koppel) Subject: Mopac 7 for Linux To: chemistry@ccl.net Date: Thu, 18 Aug 1994 21:35:57 +0300 (EET DST) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 482 Hi ! Mopac 7's port for Linux is now available at tera.chem.ut.ee. at /pub/mopac7/mopac7 (the executable) and /pub/mopac7/mopac - the script that runs mopac 7. Warning - ftp from Estonia is slow... Ivar -- Ivar Koppel, System Administrator Jakobi 2, EE2400 Tartu, Estonia Institute of Chemical Physics Phone (372-7) 431-263 Tartu University Fax (372-7) 441-453 Estonia E-mail ivar@chem.ut.ee From combariz@rouge.phys.lsu.edu Thu Aug 18 16:39:02 1994 Received: from rouge.phys.lsu.edu for combariz@rouge.phys.lsu.edu by www.ccl.net (8.6.9/930601.1506) id QAA05114; Thu, 18 Aug 1994 16:14:35 -0400 Received: from bijou.chem.lsu.edu by rouge.phys.lsu.edu (4.1/SMI-4.1) id AA03716; Thu, 18 Aug 94 15:09:24 CDT Date: Thu, 18 Aug 94 15:09:24 CDT From: combariz@rouge.phys.lsu.edu (Jaime Combariza) Message-Id: <9408182009.AA03716@rouge.phys.lsu.edu> To: CHEMISTRY@ccl.net Subject: Molcas-2 Hi Netters: We recently upgraded our rs6k cluster to AIX 3.2.5 and xlf 3.1.1. I used to run a version of Molcas-2 before the upgrade. Now, the old executable does not work anymore and neither does a new compiled version. It dies when trying to read the first line of the input file. Has anybody experienced similar problems? Does anybody know of a fix for this problem? Your information is greatly appreciated since we will not be able to purchase Molcas-3 for some time. Thanks a bunch Jaime E. Combariza From eslone@mason1.gmu.edu Thu Aug 18 17:39:06 1994 Received: from mason1.gmu.edu for eslone@mason1.gmu.edu by www.ccl.net (8.6.9/930601.1506) id RAA05741; Thu, 18 Aug 1994 17:01:20 -0400 Received: by mason1.gmu.edu (5.65/DEC-Ultrix/4.3/GMUv3) id AA29267; Thu, 18 Aug 1994 17:01:19 -0400 Message-Id: <9408182101.AA29267@mason1.gmu.edu> Subject: NEW Version of ChemFont Posted To: chemistry@ccl.net Date: Thu, 18 Aug 1994 17:01:19 -0400 (EDT) From: "J. Eric Slone" Cc: CHEMED-L%UWF.BITNET@uga.cc.uga.edu X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 986 The latest version of my Chemistry TrueType Font has been posted to www.ccl.net. It is currently in the /incoming directory, but will soon be moved to it's home in /pub/chemistry/software/WINDOWS. There are new symbols, an automatic installation program, and a keyboard macro template. Custom symbols and fonts can be created for a nominal charge for registered users. Feedback is welcome... Eric ________________________________________________________________________________ J. Eric Slone Scientific Consulting Services Serving Government & Industry Since 1982 Internet: eslone@mason1.gmu.edu Compuserve: 73757,2776 "True science teaches, above all, to Fax: (703) 751-6639 doubt, and to be ignorant." Voice: (703) 461-7078 Miguel do Unamuno ________________________________________________________________________________