From owner-chemistry@ccl.net Fri Jul 14 09:54:16 1995 Received: from hobbes.gh.wits.ac.za for craig@hobbes.gh.wits.ac.za by www.ccl.net (8.6.10/930601.1506) id JAA14755; Fri, 14 Jul 1995 09:43:21 -0400 Received: (from craig@localhost) by hobbes.gh.wits.ac.za (8.6.11/8.6.9) id PAA02577; Fri, 14 Jul 1995 15:38:10 +0200 Date: Fri, 14 Jul 1995 15:38:10 +0200 (GMT+0200) From: Craig Taverner To: Arne Elofsson cc: CHEMISTRY@ccl.net Subject: Re: CCL:Summary of NT vs UNIX question. In-Reply-To: <9507132244.AA00954@hodgkin.mbi.ucla.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII > capacity. Both for NEXT and linux is the lack of a > god fortran compiler a problem too. I guess that solaris > for intel has a fortran compiler, but I haven't seen any > numbers for it. We have just found out that NAG (Numerical Algorithms Group) provides a fortran 90 compiler for linux. Since it is already past version 2 we hope that it will be the reliable fortran compiler we are looking for for linux. Cheers, Craig From owner-chemistry@ccl.net Fri Jul 14 10:09:14 1995 Received: from kodakr.kodak.com for lrbu00@xd88.kodak.com by www.ccl.net (8.6.10/930601.1506) id KAA15445; Fri, 14 Jul 1995 10:08:05 -0400 From: Received: from euler.kodak.com by kodakr.kodak.com with SMTP id AA29896 (5.67b/IDA-1.5 for <@kodakr.kodak.com:chemistry@ccl.net>); Fri, 14 Jul 1995 10:07:04 -0400 Received: from xd88.kodak.com by euler.kodak.com via SMTP (931110.SGI/931108.SGI.ANONFTP) for @kodakr.kodak.com:chemistry@ccl.net id AA28170; Fri, 14 Jul 95 10:07:33 -0400 Received: by xd88.kodak.com (AIX 3.2/UCB 5.64/4.03) id AA12148; Fri, 14 Jul 1995 09:53:33 -0400 Date: Fri, 14 Jul 1995 09:53:33 -0400 Message-Id: <9507140953.ZM17266@xd88.kodak.com> X-Mailer: Z-Mail (3.0.0 15dec93) To: chemistry@ccl.net Subject: Disk Striping on SGI Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Netters: Not too long ago someone wrote an interesting note related to the effect of disk-striping on SGI hardware, R8000 I believe, and G92/G94. Could that person send me a note and a phone number. I would like to discuss the issue further. Thanks, John -- John M. McKelvey email: mckelvey@Kodak.COM Computational Science Laboratory phone: (716) 477-3335 2nd Floor, Bldg 83, RL Eastman Kodak Company Rochester, NY 14650-2216 -- From owner-chemistry@ccl.net Fri Jul 14 12:39:17 1995 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.6.10/930601.1506) id MAA19127; Fri, 14 Jul 1995 12:33:12 -0400 Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.6.10/8.6.10) id MAA05913 for chemistry@ccl.net; Fri, 14 Jul 1995 12:33:07 -0400 Date: Fri, 14 Jul 1995 12:33:07 -0400 From: "E. Lewars" Message-Id: <199507141633.MAA05913@alchemy.chem.utoronto.ca> To: chemistry@ccl.net Subject: REQUEST FOR G2 OR G1 E's OF H2O, CO2, H2CO3 I would appreciate it if someone who has them handy would send me the G2 (or G1) energies of H2O, CO2, and H2CO3 (in the lowest-E conformation, which has the two H's syn to the C=O). G2 or G1 energies are done on the MP2/6-31G* (or **) geom, and if someone has G94, for which Gx is just a keyword, and time and heart to spare, I can email the MP2/6-31G* geometries. Thanks E. Lewars ===== From owner-chemistry@ccl.net Fri Jul 14 12:54:17 1995 Received: from relay1.pipex.net for adam@cherwell.com by www.ccl.net (8.6.10/930601.1506) id MAA19459; Fri, 14 Jul 1995 12:42:40 -0400 Received: from cherwell.com by flow.pipex.net with SMTP (PP); Fri, 14 Jul 1995 17:39:48 +0100 Received: from wharfe ([194.128.255.53]) by cherwell.com (4.1/SMI-4.1) id AA20170; Fri, 14 Jul 95 17:40:31 BST Message-Id: <9507141640.AA20170@cherwell.com> X-Sender: adam@cherwell.com X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 14 Jul 1995 17:40:41 +0100 To: CHEMISTRY@ccl.net From: adam@cherwell.com (Adam Hodgkin) Subject: Beta-testers wanted for Windows NMR program gNMr is a simulation program aimed at chemists who use NMR analysis and wish to obtain immediate results on their desktop. Structures can be imported >from many drawing programs, real data can be imported from various file formats and a range of analysis tools are available. The Mac program was beta-tested by members of the CCL and is now published by Cherwell and is also being distributed by SoftShell. Information and demo disks for the Mac version are now available from csp@cherwell.com. We are looking for no more than 10 beta-testers for the Windows version. Our ideal beta-tester will work thoroughly with the program within 3 weeks and will send us a report itemising any bugs or deficiencies in the program with comments on the manual. If you are interested and will be able to test the program during early August, please send us an e-mail message with your full postal address and mention the facilities available to you (eg whether you will be able to test conversions from any experimental file formats - giving systems). We are on a tight schedule and will not be able to consider applications received after July 20. If we are unable to include you in the beta-test program we will be happy to send you a demo disk in a few months when the program is released. Thanks for your co-operation --- --- Adam Hodgkin | e-mail: adam@cherwell.com Managing Director | Phone: +44 (0)1865 784800 Cherwell Scientific Publishing | Fax: +44 (0)1865 784801 --- --- From owner-chemistry@ccl.net Fri Jul 14 13:09:18 1995 Received: from mp.cs.niu.edu for smb@smb.chem.niu.edu by www.ccl.net (8.6.10/930601.1506) id MAA19218; Fri, 14 Jul 1995 12:36:35 -0400 Received: from cz2.chem.niu.edu by mp.cs.niu.edu with SMTP id AA20406 (5.67b/IDA-1.5 for <@mp.cs.niu.edu.chem.niu.edu:chemistry@ccl.net>); Fri, 14 Jul 1995 11:36:34 -0500 Received: from smb.chem.niu.edu by cz2.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @mp.cs.niu.edu.chem.niu.edu:chemistry@ccl.net) id AA12252; Fri, 14 Jul 95 11:25:46 -0500 Received: by smb.chem.niu.edu (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:chemistry@ccl.net) id AA00640; Fri, 14 Jul 95 11:25:45 -0500 Date: Fri, 14 Jul 95 11:25:45 -0500 From: smb@smb.chem.niu.edu (Steven Bachrach) Message-Id: <9507141625.AA00640@smb.chem.niu.edu> To: chemistry@ccl.net Subject: 2nd Electronic Computational Chemistry Conference (ECCC-2) Cc: smb@smb.chem.niu.edu SECOND ELECTRONIC COMPUTATIONAL CHEMISTRY CONFERENCE (ECCC-2) We wish to invite all members of the Computational Chemistry community to participate in the Second Eelectronic Computational Chemistry Conference. This conference will be held entirely on the Internet, making use of the World-Wide Web for distribution of papers and discussions. The conference will cover all areas of computational chemistry, from electron structure to molecular modeling, to molecular dynamics, to protein folding to use of comuters in chemical education. Submitted work will be of two kinds: (1) papers that will be reviewed for publication in the official proceedings of the ECCC-2 (format of the publication has not yet been determined, but further detail will follow in the near future) and (2) posters that will not be published. This format allows for an official record to be made and allow preliminary work to presented as well. Please note that we will allow only 100 papers or posters in ECCC-2. IMPORTANT DATES: September 29, 1995 - Abstracts of Papers due October 2, 1995 - Registration Opens October 25, 1994 - Final papers due November 1, 1994 - Conference Begins November 30, 1994 - Conference Ends Complete instructions and information are avaiable at URL: http://hackberry.chem.niu.edu/ECCC2/ ECCC-1 was a tremendous success and we trust ECCC-2 will prove to be an exciting scientific event. If you have any questions or comments, please contact me at smb@smb.chem.niu.edu or admin@hackerry.chem.niu.edu Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 From owner-chemistry@ccl.net Fri Jul 14 13:24:16 1995 Received: from arl-img-3.compuserve.com for 100317.2656@compuserve.com by www.ccl.net (8.6.10/930601.1506) id NAA20265; Fri, 14 Jul 1995 13:12:41 -0400 Received: by arl-img-3.compuserve.com (8.6.10/5.950515) id NAA18326; Fri, 14 Jul 1995 13:12:11 -0400 Date: 14 Jul 95 13:04:55 EDT From: Herbert Koeppen <100317.2656@compuserve.com> To: "Comput. Chem. List CCL" Subject: Software for Combinatorial Chemistry Message-ID: <950714170455_100317.2656_BHG128-1@CompuServe.COM> Dear Netters, is anybody aware of or has experience with software for planning a combinatorial chemistry library? Many people in this field claim that the library should be most diverse - however what diversity means isn't quite clear. Software of that kind should be able to analyze the similarity of the members of a planned library, e.g. by generating a "virtual" library and analyzing the molecular properties, e.g. shape or lipophilicity, of the members of that library. Is anybode aware of an email list or newsgroup devoted to combinatorial chemistry? There are computational aspects involved as just mentioned but as well aspects of synthetic chemistry or automation which should not be discussed here in this list. I'll summarize the responses and distribute them to this list. regards, Herbert Koeppen --------------- Herbert Koeppen, Boehringer Ingelheim KG, Medicinal Chemistry Dept. ----- --------------- D-55216 Ingelheim, Germany, e-mail 100317.2656@compuserve.com ------- From owner-chemistry@ccl.net Fri Jul 14 14:09:24 1995 Received: from comsun.rz.uni-regensburg.de for jo@rchsg2.chemie.uni-regensburg.de by www.ccl.net (8.6.10/930601.1506) id OAA21615; Fri, 14 Jul 1995 14:06:41 -0400 Received: from rchsg2.chemie.uni-regensburg.de by comsun.rz.uni-regensburg.de with SMTP id AA08935 (5.65c/IDA-1.4.4 for ); Fri, 14 Jul 1995 20:06:32 +0200 Received: by rchsg2.chemie.uni-regensburg.de (920330.SGI/URRZ-Sub-1.5-irix) (for CHEMISTRY@ccl.net) id AA15424; Fri, 14 Jul 95 20:06:27 +0100 Date: Fri, 14 Jul 95 20:06:27 +0100 From: Johannes.Richardi@chemie.uni-regensburg.de (Johannes Richardi) Message-Id: <9507141906.AA15424@rchsg2.chemie.uni-regensburg.de> To: CHEMISTRY@ccl.net Subject: experimental partition function A friend of mine who is working in an experimental field has an interesting question: How can you calculate partition function of complex molecules using only spectroscopic data ? Any hints to literature or comments concerning this subject are welcomed. I will post the summary of the responces if there would be any. Johannes Richardi --------------------------------------------------------------------------- Institut fuer Physikalische und Theoretische Chemie - Lehrstuhl Prof. Barthel - Tel.: (+49) 941 943-4743 Universitaet Regensburg Fax.: (+49) 941 943-4488 Universitaetsstrasse 31 D-93053 Regensburg Deutschland / Germany --------------------------------------------------------------------------- EMail (SMTP): Johannes.Richardi@chemie.uni-regensburg.de --------------------------------------------------------------------------- E PUR SI MUOVE -- GALILEO GALILEI --------------------------------------------------------------------------- From owner-chemistry@ccl.net Fri Jul 14 14:25:41 1995 Received: from SSD.intel.com for tgm@SSD.intel.com by www.ccl.net (8.6.10/930601.1506) id OAA21993; Fri, 14 Jul 1995 14:19:20 -0400 Received: from idaho.SSD.intel.com by SSD.intel.com (4.1/SMI-4.1) id AA20813; Fri, 14 Jul 95 11:01:22 PDT Received: by idaho.SSD.intel.com (4.1/SMI-4.1) id AA04038; Fri, 14 Jul 95 11:01:17 PDT Date: Fri, 14 Jul 95 11:01:17 PDT From: "Timothy G. Mattson" Message-Id: <9507141801.AA04038@idaho.SSD.intel.com> To: CHEMISTRY@ccl.net Subject: Simple Gaussian92 question I hate to bother all of you with such a trivial question, but.... I am trying to convert a gaussian input file into a GAMESS input file without access to Gaussian92 documentation. Fortunately, the concepts are similar enough between GAMESS and Gaussian that I have been able to figure out everything in the Gaussian file except for one little detail. The route section in the Gaussian input file looks something like this: #p ump2/d95(df,p) freq scf=direct My problem is with the 'p' following the `#'. WHat does this 'p' mean? Thank you, --Tim Mattson tgm@ssd.intel.com 503-677-5627 From owner-chemistry@ccl.net Fri Jul 14 18:54:19 1995 Received: from phem3 for ZU03305@UABDPO.DPO.UAB.EDU by www.ccl.net (8.6.10/930601.1506) id SAA27756; Fri, 14 Jul 1995 18:46:00 -0400 Received: from UABDPO.DPO.UAB.EDU (MAILER@UABDPO) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #5888) id <01HSVCMBVJW09CD852@phem3.acs.ohio-state.edu>; Fri, 14 Jul 1995 18:45:54 EDT Received: from UABDPO (NJE origin ZU03305@UABDPO) by UABDPO.DPO.UAB.EDU (LMail V1.2a/1.8a) with BSMTP id 3646; Fri, 14 Jul 1995 17:45:25 -0500 Date: Fri, 14 Jul 1995 17:41:07 -0500 (CDT) From: Judy Long Subject: Gaussian #p option To: Ohio Supercomputer Center Message-id: <01HSVCMBVTJ69CD852@phem3.acs.ohio-state.edu> Content-transfer-encoding: 7BIT I can't be real specific, but the #p on the Gaussian input calls for an extended printout to be generated. Judy Long - Univeristy of Alabama at B'ham e-mail zu03305.uabdpo.dpo.uab.edu From owner-chemistry@ccl.net Fri Jul 14 19:09:20 1995 Received: from SSD.intel.com for tgm@SSD.intel.com by www.ccl.net (8.6.10/930601.1506) id TAA27876; Fri, 14 Jul 1995 19:02:15 -0400 Received: from idaho.SSD.intel.com by SSD.intel.com (4.1/SMI-4.1) id AA00641; Fri, 14 Jul 95 15:29:12 PDT Received: by idaho.SSD.intel.com (4.1/SMI-4.1) id AA04085; Fri, 14 Jul 95 15:29:11 PDT Date: Fri, 14 Jul 95 15:29:11 PDT From: "Timothy G. Mattson" Message-Id: <9507142229.AA04085@idaho.SSD.intel.com> To: CHEMISTRY@ccl.net Subject: Ordering Books from the ACS A couple weeks ago, I anounced a book about parallel computing in computational chemistry. Since then, a number of people outside the U.S. have written and asked how to contact the ACS to order the book. Apparantly, the ACS 800 number doesn't work from over seas. I had some problems with my mail server and lost a few of these requests before I could respond. So I am responding to the entire list. To order the book: Parallel Computing in Computational Chemistry ============================================= ACS Symposium Series # 592 Edited by Timothy G. Mattson (tgm@ssd.intel.com) Cloth bound, 232 pages, Cost $69.95 you can call the ACS at: 800-ACS-5558 202-872-4363 or FAX them at: 202-872-6067 or mail them at: American Chemical Society 1155 Sixteenth Street N.W. Washington, D.C. 20036 attn: Product Services Department If these approaches fail, please let me know. Its a good book and I want make the ACS Computers in Chemistry division a fortune by selling thousands of copies. --Tim -------------------------------------------------------------------- Timothy G. Mattson, Ph.D. - Senior Scientist Intel Supercomputer Systems Division | Phone: (503) 677-5627 Mail Stop CO1-15 | FAX: (503) 677-6324 5200 N.E. ELAM Young Pkwy | email: tgm@ssd.intel.com Hillsboro, OR 97124-6497 -------------------------------------------------------------------- From owner-chemistry@ccl.net Fri Jul 14 21:09:21 1995 Received: from soochak.ncst.ernet.in for ipcakc@vigyan.iisc.ernet.in by www.ccl.net (8.6.10/930601.1506) id UAA28817; Fri, 14 Jul 1995 20:58:29 -0400 From: Received: from iisc.ernet.in (iisc.iisc.ernet.in [144.16.64.3]) by soochak.ncst.ernet.in (8.6.8.1/8.6.6) with SMTP id GAA03288 for ; Sat, 15 Jul 1995 06:27:51 +0530 Received: from vigyan.UUCP by iisc.ernet.in (ERNET-IISc/SMI-4.1) id AA27834; Sat, 15 Jul 95 05:00:27+0530 Received: by vigyan.iisc.ernet.in (smail2.3) id AA16557; 14 Jul 95 00:17:26 EST (Fri) To: CHEMISTRY@ccl.net Subject: please let me know Date: 14 Jul 95 00:17:26 EST (Fri) Message-Id: <9507140017.AA16557@vigyan.iisc.ernet.in> Dear netters, rom Brussels University? He works on Hardness in chemical systems. Sridhar ipcakc@vigyan.iisc.ernet.in