From alexidis@olymp.ccf.auth.gr Wed Oct 30 08:17:36 1996 Received: from olymp.ccf.auth.gr for alexidis@olymp.ccf.auth.gr by www.ccl.net (8.8.2/950822.1) id IAA04340; Wed, 30 Oct 1996 08:07:09 -0500 (EST) Received: from 155.207.5.59 ([155.207.5.59]) by olymp.ccf.auth.gr with SMTP; Wed, 30 Oct 1996 15:00:14 +0200 (EET) Message-ID: <32776EC0.250E@olymp.ccf.auth.gr> Date: Wed, 30 Oct 1996 15:05:47 +0000 From: Alexandros Alexidis Reply-To: alexidis@olymp.ccf.auth.gr Organization: AUTH X-Mailer: Mozilla 3.0 (Macintosh; I; PPC) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Looking for the YAK program Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCL friends, We are looking for the YAK program which builds pseudoreceptor and minireceptor models. Any information about obtaining the program will be of great help for us. Thank you very much. Alexandros. -- Alexandros Alexidis Aristotle University of Thessaloniki School of Pharmacy, Dept. Medicinal Chemistry Thessaloniki 54006, GREECE. Tel: 031-997627, Fax: 031-997622 e-mail: alexidis@olymp.ccf.auth.gr www: http://amorgos.pharm.auth.gr/alexidis/home.html From kurt@osric.chem.uoknor.edu Wed Oct 30 10:17:36 1996 Received: from osric.chem.uoknor.edu for kurt@osric.chem.uoknor.edu by www.ccl.net (8.8.2/950822.1) id KAA05055; Wed, 30 Oct 1996 10:13:44 -0500 (EST) From: Received: by osric.chem.uoknor.edu (AIX 3.2/UCB 5.64/4.03) id AA14953; Wed, 30 Oct 1996 09:09:28 -0600 Date: Wed, 30 Oct 1996 09:09:28 -0600 Message-Id: <9610301509.AA14953@osric.chem.uoknor.edu> To: CHEMISTRY@www.ccl.net Subject: Getting GROMOS Cc: kurt@osric.chem.uoknor.edu Dear CCL'ers Could someone please tell me what the latest version and academic cost of GROMOS is? I've mailed BIOMOS, but have not yet gotten a reply. Thanks, AK Grafton Dept. of Chem. Univ. of Oklahoma kurt@osric.chem.uoknor.edu From johnson@pgh.net Wed Oct 30 10:23:46 1996 Received: from doit.pgh.net for johnson@pgh.net by www.ccl.net (8.8.2/950822.1) id JAA04875; Wed, 30 Oct 1996 09:46:14 -0500 (EST) Received: (from johnson@localhost) by doit.pgh.net (8.7.4/PGH.NET-01) id JAA13743; Wed, 30 Oct 1996 09:42:34 -0500 (EST) Date: Wed, 30 Oct 1996 09:42:34 -0500 (EST) From: "Benny G. Johnson" X-Sender: johnson@doit.pgh.net To: chemistry@www.ccl.net Subject: Fortran 90 references Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters, Can anyone recommend a good Fortran 90 reference? I'll summarize the answers. Thanks, Benny ------------------------------------------------------------------------------- Benny G. Johnson, Ph.D. Phone: (412) 828-7106 President Fax: (412) 828-0483 Q-Chem, Inc. E-mail: johnson@q-chem.com 317 Whipple St. Pittsburgh, PA 15218 USA ------------------------------------------------------------------------------- From huang@nissan.wavefun.com Wed Oct 30 14:17:37 1996 Received: from volvo.wavefun.com for huang@nissan.wavefun.com by www.ccl.net (8.8.2/950822.1) id OAA06712; Wed, 30 Oct 1996 14:15:15 -0500 (EST) Received: by volvo.wavefun.com (931110.SGI/930416.SGI) id AA27575; Wed, 30 Oct 96 09:20:43 -0800 Received: from nissan.wavefun.com(198.147.95.2) by volvo.wavefun.com via smap (V1.3) id sma027572; Wed Oct 30 09:20:29 1996 Received: by nissan.wavefun.com (931110.SGI/940406.SGI.AUTO) for @volvo.wavefun.com:chemistry@www.ccl.net id AA15272; Wed, 30 Oct 96 09:18:41 -0800 From: "Wayne Huang" Message-Id: <9610300918.ZM15270@nissan.wavefun.com> Date: Wed, 30 Oct 1996 09:18:32 -0800 Reply-To: huang@wavefun.com X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: chemistry@www.ccl.net Subject: New Book: A Laboratory Book of Computational Organic Chemistry Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii At last, "A Laboratory Book of Computational Organic Chemistry" is now available. This new title consists of 17 essays of a series topics listed below and 2-10 experiments on each topics with total of 81 experiments in this collection, both for introductory and upper division oragnic courses. Here is the brief information of this title: "A LABORATORY BOOK OF COMPUTATIONAL ORGANIC CHEMISTRY" Warren J. Hehre, Alan J. Schusterman W. Wayne Huang This book provides experiments in several aspects of computational organic chemistry: Structure and Energetics, Conformation, Molecular Properties, Reactive Molecules, Reactivity and Selectivity. Each Experiment starts with a brief description of the chemical problem and, following that, suggests a computational approach and provides a list of questions about the results of computations. A series of topics with essays and lab exercises are: - Computational Tools - Finding Molecular Geometries - Isodesmic Reactions - The Role of Solvent - Charges on Atoms in Molecules - Interpreting Conformational Preferences - Pi Interactions Involving Sigma Electrons - Chemical Reactivity and Selectivity in Conformationally Mobile Molecules - Graphical Models and Graphical Modeling - Visualizing Molecular Orbitals - Reactive Intermediates and The Hammond Postulate - A Molecular Orbital Description of Substituent Effects - Weakly Bonded and Not-So-Weakly Bonded Molecules - Isotope Effects - Finding Transition States - Thermodynamic vs. Kinetic Control ISBN 0-9643495-5-8, 301pp., Illus. 1996, $25. Wavefunction Inc. Irvine, CA. books@wavefun.com or 714-955-2120 --Wayne -- +---------------------------------------------------------------+ | Wayne Huang, Ph.D. | 18401 Von Karman, Suite 370 | | Computational Chemist | Irvine, California 92612 | | Wavefunction, Inc. | 714-955-2120 <> 955-2118(fax)| | huang@wavefun.com | Web: http://www.wavefun.com | +---------------------------------------------------------------+ From adler@pulsar.cs.wku.edu Wed Oct 30 15:17:47 1996 Received: from axp1.wku.edu for adler@pulsar.cs.wku.edu by www.ccl.net (8.8.2/950822.1) id PAA06954; Wed, 30 Oct 1996 15:00:48 -0500 (EST) Received: from pulsar.cs.wku.edu by axp1.wku.edu (MX V4.3 Alpha) with SMTP; Wed, 30 Oct 1996 13:59:50 CST Received: by pulsar.cs.wku.edu (SMI-8.6/SMI-SVR4) id NAA22743; Wed, 30 Oct 1996 13:59:57 -0600 From: adler@pulsar.cs.wku.edu (Allen Adler) Message-ID: <199610301959.NAA22743@pulsar.cs.wku.edu> Subject: Re: CCL: A New Book etc. To: chemistry@www.ccl.net Date: Wed, 30 Oct 1996 13:59:57 -0600 (CST) X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Huang's advertisement for his own book has left me with some questions. Since this is described as a laboratory book, I think it is fair to ask the advertisement to contain some information about the "equipment" that this lab will use. There are plenty of book on the market that sound interesting but which turn out to make rather specific assumptions about the hardward and/or software one will be using. A welcome change from that is The Art of Computer Programming, by D.E.Knuth, which does all of the work on a fictitious machine designed in imitation most of the leading computers at the time the book was written. Allan Adler adler@pulsar.cs.wku.edu From mad@cbs.univ-montp1.fr Wed Oct 30 15:31:01 1996 Received: from tome.cbs.univ-montp1.fr for mad@cbs.univ-montp1.fr by www.ccl.net (8.8.2/950822.1) id OAA06685; Wed, 30 Oct 1996 14:09:07 -0500 (EST) Message-Id: <199610301909.OAA06685@www.ccl.net> Received: by tome.cbs.univ-montp1.fr (1.37.109.4/16.2) id AA18132; Wed, 30 Oct 96 19:33:34 +0100 Date: Wed, 30 Oct 96 19:33:34 +0100 From: Marc-Andre Delsuc To: CHEMISTRY@www.ccl.net Subject: The GIFA NMR software Hi all Netters, GIFA is an NMR processing program that runs on most UNIX machine. It as been around for quite a time now, and the version 4.0 was announced about a year and a half ago. A new version of the Gifa is now available : Version 4.10 - dated 15 october 1996 Check the WEB home-page : http://www.cbs.univ-montp1.fr/GIFA/ (you will find screen snap-shots, macro example, the complete manual (more than 200 pages all together), etc...) ============================================================================== NEW with this version --------------------- The most prominent new features of this version includes : - a new assignment module - extended the use of data-bases - Graphic User Interface have been renewed and extended ============================================================================== SHORT PRESENTATION OF GIFA -------------------------- The Gifa program is a multi-purpose NMR program. It is designed for the processing, the display and the analysis of 1D, 2D & 3D NMR data-sets. The program includes all the classical processing, displaying and plotting capabilities of an NMR program, as well as more advanced processing techniques such as Maximum Entropy processing or Linear prediction. There is no actual limit to the size of the data-set which can be processed. A complete macro language permits to builds sophisticated processing. The Graphic User Interface is fully designable and programmable by the user. An assignment module has recently be added to the program. It is aimed toward the assignment of protein and peptides from a set of 2D homonuclear experiments. The program currently runs on most UNIX platforms. The graphics can be displayed on X-Windows terminals. Plots are generated on postscript or HP-GL devices. There is support for processing files coming from Varian and Bruker (AM, AMX, DMX) spectrometers, as well as more generic formats (ascii format, matlab (tm) files, etc..). ============================================================================== DISTRIBUTION ------------ This version is distributed under a licence. There is no fees for academic laboratories, however the licence requires that you refer to Gifa in any published work which depend in some manner on the Gifa program. The program, as distributed is fully workable, a small annoying message just recall you to ask for a licence. This program can be downloaded by anonymous FTP on Internet, the home site is the following address : ftp://www.cbs.univ-montp1.fr/pub/gifa_v4 There is also mirror sites : In Japan : at Institute for Molecular Science, Okazaki, ftp://ftp.ims.ac.jp/pub/unix/chem/gifa gopher://gopher.ims.ac.jp:70/11/tmp/pub-link/unix/chem/gifa In US. : Ohio Supercomputer Center, Colombus ftp://www.ccl.net/pub/chemistry/software/UNIX/gifa/ Only the HP, SGI, Solaris and AIX versions are available now, other versions (Linux) should follow soon (if no problem arise) Best Regards M.A.Delsuc _________________________________________________________________________ Marc-Andre' Delsuc Centre de Biochimie Structurale Marc-Andre.Delsuc@cbs.univ-montp1.fr Faculte de Pharmacie tel : (33) (0)4 67 04 34 36 15 av, Charles Flahault fax : (33) (0)4 67 52 96 23 34060 Montpellier cedex www : http://www.cbs.univ-montp1.fr FRANCE From HWEINTRA@RARUSRAEXS1.prius.jnj.com Wed Oct 30 15:59:56 1996 Received: from smtp-internet.jnj.com for HWEINTRA@RARUSRAEXS1.prius.jnj.com by www.ccl.net (8.8.2/950822.1) id PAA06999; Wed, 30 Oct 1996 15:10:34 -0500 (EST) Received: by smtp-internet.jnj.com id AA25819 (InterLock SMTP Gateway 3.0 for chemistry@www.ccl.net); Wed, 30 Oct 1996 15:10:35 -0500 Received: by smtp-internet.jnj.com (Internal Mail Agent-2); Wed, 30 Oct 1996 15:10:35 -0500 Received: by smtp-internet.jnj.com (Internal Mail Agent-1); Wed, 30 Oct 1996 15:10:35 -0500 Date: Wed, 30 Oct 1996 15:07:14 -0500 From: "Weintraub, Herschel [PRI]" Subject: Mid-Atlantic Pharmacology Meeting on MOLECULAR MODELING To: "'CCL'" Message-Id: Mime-Version: 1.0 X-Mailer: Microsoft Exchange Server Internet Mail Connector Version 4.0.993.5 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Sorry for the short notice.... FOR PHILADELPHIA AREA, NEW JERSEY, NYC, and DELAWARE Comp Chemists There will be a molecular modeling symposium on Monday, Nov 4, sponsored by the Mid-Atlantic Pharmacology Society (MAPS), and hosted by RW Johnson PRI in Raritan NJ. The meeting will be held in the RWJ-PRI auditorium; lunch is included. Speakers include David Nichols (Purdue), Garland Marshall, Alex Tropsha, Charles Brooks, and Gerry Maggiora (Upjohn). MAPS has sent out announcements in the region, but primarily to biologists and pharmacologists. Please e-mail your fax number, and I'll get a copy of the announcement out to you. The cost is $60 for non-MAPS members, cheaper for members and students. Lunch is included. Looking forward to seeing you and your colleagues. -Herschel Weintraub (908) 704-5835 (908) 725-4264 Fax weintraubh@prius.jnj.com Please respond no later than 9am Friday, so that we can get a correct lunch count. From bruno@antas.agraria.uniss.it Wed Oct 30 19:17:46 1996 Received: from ICINECA.CINECA.IT for bruno@antas.agraria.uniss.it by www.ccl.net (8.8.2/950822.1) id SAA08707; Wed, 30 Oct 1996 18:29:18 -0500 (EST) Received: from cinymp.cineca.it by ICINECA.CINECA.IT (IBM VM SMTP V2R2) with TCP; Thu, 31 Oct 96 00:28:08 SOL Received: from antas.agraria.uniss.it by cinymp.cineca.it with SMTP (5.61/CRI-80.1) id AA34307; Thu, 31 Oct 96 00:24:46 +0100 Date: Thu, 31 Oct 1996 00:21:33 +0100 (NFT) From: "Dr. Bruno Manunza" To: Alexandros Alexidis Cc: chemistry@www.ccl.net Subject: Re: CCL:Looking for the YAK program In-Reply-To: <32776EC0.250E@olymp.ccf.auth.gr> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Wed, 30 Oct 1996, Alexandros Alexidis wrote: > Dear CCL friends, > We are looking for the YAK program which builds pseudoreceptor and > minireceptor models. > Any information about obtaining the program will be of great help for > us. > Thank you very much. > Alexandros. Alexandros, check this: Yeti and Yak molecular mechanics and display programs for receptor modeling with special treatment of h-bonding. Contact: Angelo Vedani, Biographics Laboratory, Swiss Institute for Alternatives to Animal Testing, Aeschstrasse 14, CH-4107 Ettingen, Switzerland, E-mail: vedani@czheth5a.bitnet regards Bruno Dr Bruno Manunza DISAABA (Dept. of Agricultural Environm. Sci) University of Sassari V.le Italia 39 07100 Sassari, ITALY phone: 39 79 229215 fax: 39 79 229276 e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it From andrew@power.curtin.edu.au Wed Oct 30 20:17:42 1996 Received: from power.curtin.edu.au for andrew@power.curtin.edu.au by www.ccl.net (8.8.2/950822.1) id TAA08985; Wed, 30 Oct 1996 19:27:20 -0500 (EST) Received: from [134.7.128.92] by power.curtin.edu.au via SMTP (950413.SGI.8.6.12/940406.SGI.AUTO) for id IAA00651; Thu, 31 Oct 1996 08:28:10 -0800 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 31 Oct 1996 08:27:21 +0800 To: CHEMISTRY@www.ccl.net From: andrew@power.curtin.edu.au (Andrew Rohl) Subject: C routines for matrix inversion CCLers I am looking for C routines for matrix inversion. In particular I am interested in inverting a symmetric matrix (Numerical Recipes only looks at the general case) preferably with only the unique part of the matrix stored. I'll summarize my reponses Thanks Andrew -------------------------------------------------------------------------- Andrew Rohl Email: andrew@power.curtin.edu.au School of Applied Chemistry Phone: (619) 351 7317 Curtin University of Technology FAX: (619) 351 2300 PO Box U 1987 Perth, 6001 WESTERN AUSTRALIA --------------------------------------------------------------------------