From owner-chemistry@ccl.net Sat Aug 5 07:46:35 1995 Received: from sangam.ncst.ernet.in for bioinfo.ernet.in!deva@bioinfo.ernet.in by www.ccl.net (8.6.10/930601.1506) id HAA27107; Sat, 5 Aug 1995 07:46:05 -0400 Received: from bioinfo.UUCP (uucp@localhost) by sangam.ncst.ernet.in (8.6.12/8.6.6) with UUCP id RAA09260 for chemistry@ccl.net; Sat, 5 Aug 1995 17:16:20 +0530 Received: from bioinfo.UUCP by iucaa (4.1/SMI-4.1) id AA01061; Sat, 5 Aug 95 17:06:44+050 Received: by bioinfo.bioinfo.ernet.in (5.x/SMI-SVR4) id AA05765; Sat, 5 Aug 1995 17:05:46 -0500 Date: Sun, 6 Aug 1995 03:05:44 +0500 (GMT-5) From: deva To: ccl Subject: Superimposition Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear All, Where can I find code (preferably in FORTRAN) which can do pairwise superimposition of around 5000 molecules ( each having less than 20 atoms and give the RMSE for each pair. Thanks Deva ______________________________________________________________________ Devapriya Choudhury Ph.D. | Research Associate | Bioinformatics Centre | University of Poona | Pune -411 007 | India | | e-mail deva@bioinfo.ernet.in | ______________________________________|_______________________________ When there were no computers. Programming was no problem. ______________________________________________________________________ From owner-chemistry@ccl.net Sat Aug 5 09:01:32 1995 Received: from faui45.informatik.uni-erlangen.de for jmolmod@organik.uni-erlangen.de by www.ccl.net (8.6.10/930601.1506) id IAA27438; Sat, 5 Aug 1995 08:59:22 -0400 Received: from derioc1.organik.uni-erlangen.de by uni-erlangen.de with SMTP; id AA17120 (5.65c-7/7.3w-FAU); Sat, 5 Aug 1995 14:59:20 +0200 Received: by organik.uni-erlangen.de; id AA15851 (5.64/7.4b-FAU); Sat, 5 Aug 95 14:59:13 +0200 From: Journal of Molecular Modeling Message-Id: <9508051259.AA15851@derioc1.organik.uni-erlangen.de> Subject: J.Mol.Model.: The Advanced Way of Publishing To: chemistry@ccl.net Date: Sat, 5 Aug 95 14:59:07 METDST X-Mailer: ELM [version 2.3 PL11] \ \ | | / / \ \ | | / / \ _________\_________ | / / \ | | | / / \ | call for papers | | / / \ |___________________| | / / \ \ | | / / \ \ | | / / \ \ | | / / \ \| |/ / \ / _______________\ /________________ JOURNAL OF MOLECULAR MODELING _______________ ________________ / \ / ___________________________ / | | / | N e w J o u r n a l | / |___________________________| / \ / \ / \ / \ / \ The Computer-Chemie-Centrum in collaboration with Springer presents the Journal of Molecular Modeling, the first fully electronic journal in chemistry. The Journal of Molecular Modeling is a fully citeable (CAS, ISSN), peer reviewed journal making use of the advantages of modern communication technologies. Full papers can be published on a timescale of short communications in conventional journals, opening an unprecedentedly fast way of presenting a comprehensive view of leading edge research. The electronic way of publishing allows the use of sophisticated full colour presentation material (graphics, 3D-structures, animations etc.), providing also for a continuous information service to authors and subscribers through our WWW-homepage (URL: hhtp://www.organik.uni-erlangen.de/info/JMOLMOD/jmolinfo.html). Authors are encouraged to submit papers to the Journal of Molecular Modeling and make use of the advanced way of publishing in chemistry. Journal of Molecular Modeling hard facts: * Title: Journal of Molecular Modeling * ISSN: 0948-5023 * Publisher: Tim Clark * Managing Editor: Tim Clark, University of Erlangen-Nuernberg, Germany * Editorial Assistant: Henryette Roth, University of Erlangen-Nuernberg, Germany * Language: English * Fields of Interest: application and method development in classical and quantum mechanical modeling, QSAR, biomedical research topics, biochemistry, pharmacology, drug design, life science, de novo ligand design, neural nets, genetic algorithms. information retrieval and management. * Availability: accessible via ftp://science.springer.de * Tools for Viewing: AdobeTM Acrobat or PostScript viewer * Electronic formats: PDF, PostScript * Printed Edition: Molecular Modeling Annual 1995, CD-ROM and printed archive edition of the Journal of Molecular Modeling (ISBN: 3-540-14524-9) * Pricing: see http://www.organik.uni-erlangen.de/info/JMOLMOD/jmolsub.html Journal of Molecular Modeling editorial board: Dr. Frank Blaney (Smithkline Beecham) Prof. Juergen Brickmann (TH Darmstadt) Prof. Dan Dolata (University of Arizona) Dr. Dave Jackson (Oxford Molecular Ltd.) Dr. Peter Murray-Rust (Glaxo R&D) Dr. Graham Richards (Oxford University) Prof. Jean L. Rivail (University of Nancy) Dr. Henry Rzepa (Imperial College London) Dr. James J.P. Stewart (Colorado) Erlangen, 5 August 1995 Tim Clark ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^ Journal of Molecular Modeling ^ Tel: [+49](0)9131 / 85-2948 ^ ^ Computer-Chemie-Centrum ^ [+49](0)9131 / 85-6567 ^ ^ Universitaet Erlangen-Nuernberg ^ ^ ^ Naegelsbachstrasse 25 ^ Fax: [+49](0)9131 / 85-6565 ^ ^ D-91052 Erlangen ^ ^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^ email: jmolmod@organik.uni-erlangen.de ^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^ URL: http://www.organik.uni-erlangen.de/info/JMOLMOD/jmolinfo.html ^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ From owner-chemistry@ccl.net Sat Aug 5 14:31:37 1995 Received: from NAUVAX.UCC.NAU.EDU for gordon@chaos.chm.nau.edu by www.ccl.net (8.6.10/930601.1506) id OAA29610; Sat, 5 Aug 1995 14:25:13 -0400 Received: from chaos.chm.nau.edu by NAUVAX.UCC.NAU.EDU (PMDF V4.3-10 #2384) id <01HTPNMJLUZ4000N2M@NAUVAX.UCC.NAU.EDU>; Sat, 05 Aug 1995 11:25:12 -0700 (MST) Received: by chaos.chm.nau.edu (931110.SGI/930416.SGI) for @nauvax.ucc.nau.edu:chemistry@ccl.net id AA07165; Sat, 5 Aug 95 11:37:54 -0700 Date: Sat, 05 Aug 1995 11:37:54 -0700 From: Ben Gordon Subject: Compchem programs in Australia To: chemistry@ccl.net Message-id: <9508051137.ZM7163@chaos.chm.nau.edu> MIME-version: 1.0 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7BIT I am seeking information concerning graduate level computational chemistry in Australia. Being currently based here in the U.S., I am having difficulty locating good sources. Anyone with references, direct to specific schools/programs, or to other sources which may point me in the right direction, please send your replys to tgn@dana.ucc.nau.edu (do not reply to the address this specific message is coming from). Thank you all for your input. From owner-chemistry@ccl.net Sat Aug 5 17:01:38 1995 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.6.10/930601.1506) id QAA00628; Sat, 5 Aug 1995 16:49:10 -0400 Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.6.10/8.6.10) id QAA01507 for chemistry@ccl.net; Sat, 5 Aug 1995 16:49:09 -0400 Date: Sat, 5 Aug 1995 16:49:09 -0400 From: "E. Lewars" Message-Id: <199508052049.QAA01507@alchemy.chem.utoronto.ca> To: chemistry@ccl.net Subject: ELECTRONEGATIVITIES OF GROUPS AND ATOMS__REFS In response to a query, here are some refs to electroneg's of atoms and gps: J Cioslowski and T. Mixon [Nixon?], J Am Chem Soc, 115 (1993) 1084 R. J. Boyd and S. L. Bord, J Am Chem Soc, 114 (1992) 1652 C. L. Perrin, J Am Chem Soc, 113 (1991) 2865 ========== Errol Lewars =====