From bruce@nmr.utmb.edu Fri Mar 6 00:16:01 1998 Received: from morass.utmb.edu for bruce@nmr.utmb.edu by www.ccl.net (8.8.3/950822.1) id AAA22987; Fri, 6 Mar 1998 00:00:43 -0500 (EST) Received: from nmr.utmb.edu ([129.109.155.176]) by morass.utmb.edu (950413.SGI.8.6.12/950213.SGI.AUTOCF) via ESMTP id XAA15312; Thu, 5 Mar 1998 23:04:35 -0600 Message-ID: <34FF82F2.B4154679@nmr.utmb.edu> Date: Thu, 05 Mar 1998 23:00:55 -0600 From: "Bruce A. Luxon" Reply-To: bruce@nmr.utmb.edu Organization: Sealy Center for Structural Biology X-Mailer: Mozilla 4.04 (Macintosh; I; PPC) MIME-Version: 1.0 To: bio-info@net.BIO.NET, bionet.biology.computational@nmr.utmb.edu, comp.infosystems.www.servers.unix@nmr.utmb.edu, CHEMISTRY@www.ccl.net Subject: Boolean Searches Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Howdy All, Can anyone point me in the right direction to find a boolean-driven search engine for a plain text keyword database that I can incorporate in a WWW site? Preferably this would be written in PERL and be freeware but ... I've looked in the usual PERL archives and made several web searches but to no avail yet. All leads gratefully accepted. Thanks in advance for your help, Bruce -- *=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-U-T-M-B-=-=-=-=-=-=-=-=-=-=-* Bruce A. Luxon, Ph.D. Associate Professor Sealy Center for Structural Biology Dept. of Human Biological Chemistry & Genetics University of Texas Medical Branch Galveston, TX 77555-1157 (409)747-6802; Fax (409)747-6850 http://www.hbcg.utmb.edu/ mailto:bruce@nmr.utmb.edu http://www.nmr.utmb.edu/ *=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-* From jan.hrusak@jh-inst.cas.cz Fri Mar 6 03:16:05 1998 Received: from fikus.jh-inst.cas.cz for jan.hrusak@jh-inst.cas.cz by www.ccl.net (8.8.3/950822.1) id CAA23492; Fri, 6 Mar 1998 02:22:40 -0500 (EST) Received: from tracy.jh-inst.cas.cz (tracy.jh-inst.cas.cz [147.231.29.251]) by fikus.jh-inst.cas.cz (8.7.6/8.7.3) with ESMTP id IAA05763 for ; Fri, 6 Mar 1998 08:22:35 +0100 Received: from TRACY/SpoolDir by tracy.jh-inst.cas.cz (Mercury 1.40); 6 Mar 98 08:22:36 +0100 Received: from SpoolDir by TRACY (Mercury 1.40); 6 Mar 98 08:22:23 +0100 Received: from pc9101.jh-inst.cas.cz (147.231.29.101) by tracy.jh-inst.cas.cz (Mercury 1.40); 6 Mar 98 08:22:19 +0100 Received: by pc9101.jh-inst.cas.cz with Microsoft Mail id <01BD48D9.F77B54C0@pc9101.jh-inst.cas.cz>; Fri, 6 Mar 1998 08:29:23 +-100 Message-ID: <01BD48D9.F77B54C0@pc9101.jh-inst.cas.cz> From: Jan Hrusak To: "'CHEMISTRY@www.ccl.net'" Subject: AQCC Method Date: Fri, 6 Mar 1998 08:29:20 +-100 Encoding: 7 TEXT Dear netters, does somebody in this comunity have experience with the AQCC method proposed by Bartlet & coworkers? (Particularly with the MOLPRO implementation of this method). Jan Hrusak From jlye@tx.ncsu.edu Fri Mar 6 10:16:15 1998 Received: from ds30.tx.ncsu.edu for jlye@tx.ncsu.edu by www.ccl.net (8.8.3/950822.1) id JAA25275; Fri, 6 Mar 1998 09:46:30 -0500 (EST) Received: by ds30.tx.ncsu.edu (5.65/Eos/C-U-09Sep93) id AA03622; Fri, 6 Mar 1998 09:46:31 -0500 From: "Jason Lye" Message-Id: <9803060946.ZM3620@unity.ncsu.edu> Date: Fri, 6 Mar 1998 09:46:30 -0500 X-Mailer: Z-Mail (3.2.1 15feb95) To: chemistry@www.ccl.net Subject: spelling of semi-empirical Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear Netters, I received eleven responses to my question about the spelling of semi-empirical. Seven people said that it should be one word, quoting gramatical reasons, and because semi is not a word, it is a prefix, and should not be hyphenated. four people said that it should be hypenanted, on the grounds that the the hyphen prevents the i and e together in semiempirical from forming a new syllable. So, I guess there are two schools of thought. Jason -- _______________________________________________________________________________ Jason Lye, | Dye Synthesis Research Group, | College Of Textiles, Box 8301, | "Too much of a North Carolina State University, | good thing is wonderful" Raleigh, N.C. 27695 - 8301 | | - Mae West. Ph: (919) 515-6615 | jlye@tx.ncsu.edu | _______________________________________________________________________________ From trunec@physics.muni.cz Fri Mar 6 10:38:18 1998 Received: from aragorn.ics.muni.cz for trunec@physics.muni.cz by www.ccl.net (8.8.3/950822.1) id KAA25407; Fri, 6 Mar 1998 10:12:58 -0500 (EST) Received: from monoceros.physics.muni.cz (trunec@monoceros.physics.muni.cz [147.251.27.2]) by aragorn.ics.muni.cz (8.8.5/8.8.5) with ESMTP id QAA18997 for ; Fri, 6 Mar 1998 16:11:37 +0100 (MET) Received: (from trunec@localhost) by monoceros.physics.muni.cz (8.8.5/8.8.5) id QAA22908 for chemistry@www.ccl.net; Fri, 6 Mar 1998 16:10:08 +0100 From: David Trunec Message-Id: <199803061510.QAA22908@monoceros.physics.muni.cz> Subject: TEOS To: chemistry@www.ccl.net Date: Fri, 6 Mar 1998 16:10:08 +0100 (CET) X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear CCLers, I need to know the geometry of following molecules tetraethoxysiloxan (TEOS) C2H5 | O | C2H5 - O - Si - O - C2H5 | O | C2H5 hexamethyldisiloxan (HMDSO) CH3 CH3 | | CH3 - Si - O - Si - CH3 | | CH3 CH3 Are there some ab-initio studies of these molecules ? Any help will be greatly appreciated. Best regards, David Trunec Dr. David Trunec Dep. of Physical Electronics Faculty of Science, Masaryk University Brno, Czech Republic e-mail trunec@physics.muni.cz From smb@smb.chem.niu.edu Fri Mar 6 14:19:35 1998 Received: from cz2.chem.niu.edu for smb@smb.chem.niu.edu by www.ccl.net (8.8.3/950822.1) id NAA27768; Fri, 6 Mar 1998 13:55:40 -0500 (EST) Received: from cz.chem.niu.edu by cz2.chem.niu.edu via SMTP (920330.SGI/920502.SGI.AUTO) for CHEMISTRY@www.ccl.net id AA04468; Fri, 6 Mar 98 12:21:36 -0600 Received: from smb.chem.niu.edu by cz.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:CHEMISTRY@www.ccl.net) id AA28670; Fri, 6 Mar 98 12:52:50 -0600 Received: from smb by smb.chem.niu.edu via SMTP (940816.SGI.8.6.9/940406.SGI) for id MAA15571; Fri, 6 Mar 1998 12:51:44 -0600 Sender: smb@smb.chem.niu.edu Message-Id: <350045BF.41C6@smb.chem.niu.edu> Date: Fri, 06 Mar 1998 12:51:43 -0600 From: Steven Bachrach X-Mailer: Mozilla 3.01 (X11; I; IRIX 5.3 IP12) Mime-Version: 1.0 To: computational chemistry list Subject: PHYS Technical Program for Dallas ACS Meeting Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit The Division of Physical Chemistry Full Technical Program for the Spring National ACS Meeting in Dallas is now available from the PHYS web page: http://hackberry.chem.niu.edu/PHYS/ Steve -- 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 girek@kucc08.rs.korea.ac.kr Mon Mar 2 05:15:15 1998 Received: from mail.kornet.nm.kr for girek@kucc08.rs.korea.ac.kr by www.ccl.net (8.8.3/950822.1) id EAA15822; Mon, 2 Mar 1998 04:56:32 -0500 (EST) Received: from kuccgx.korea.ac.kr (kuccgx.korea.ac.kr [163.152.1.1]) by mail.kornet.nm.kr (8.8.8H1/8.8.8) with SMTP id SAA29674 for ; Mon, 2 Mar 1998 18:48:18 +0900 (KST) Received: from kucc00.korea.ac.kr by kuccgx.korea.ac.kr (AIX 3.2/UCB 5.64/4.03) id AA23947; Mon, 2 Mar 1998 18:48:54 +0900 Received: by kucc08.rs.korea.ac.kr (AIX 4.1/UCB 5.64/4.03) id AA40622; Mon, 2 Mar 1998 18:51:54 +0900 Date: Mon, 2 Mar 1998 18:51:54 +0900 (KORST) From: Girek Tomasz Subject: Help for MOPAC graph keyword To: CHEMISTRY@www.ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCl-ers I am user of MOPAC6.0 under Windows95/NT. I took this software from http://ufark12.chem.ufl.edu/victor/mopac/index.shtml . I try to generate a graph file using GRAPH keyword, but it is not working. For any sugestions I will be very obliged. Tom Tomasz Girek Graduate School of Biotechnology Korea University 5-1, Anam dong, Sungbuk-ku 136-701 Seoul, Korea girek@kuccnx.korea.ac.kr From ccl@www.ccl.net Mon Mar 2 06:15:15 1998 Received: from ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id FAA16208; Mon, 2 Mar 1998 05:32:19 -0500 (EST) Received: from asia.chimfarm.unipg.it (asia.chimfarm.unipg.it [141.250.13.18]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with SMTP id FAA12132 for ; Mon, 2 Mar 1998 05:32:10 -0500 (EST) Received: (from manu@localhost) by asia.chimfarm.unipg.it (950413.SGI.8.6.12/950213.SGI.AUTOCF) id LAA18820 for chemistry@ccl.net; Sat, 15 Nov 1997 11:23:00 +0100 Date: Sat, 15 Nov 1997 11:23:00 +0100 From: manu@asia.chimfarm.unipg.it (autodock) Message-Id: <199711151023.LAA18820@asia.chimfarm.unipg.it> To: chemistry@ccl.net Subject: Need L-J params for F, Cl, Br, I for Autodoc Dear members of CCL! Best greetings to all those who answered my request: I need Lennard-Jones 12-6 Parameters (r;E;C12;C6) for the using the Autodock program with molecules containing these kind of atoms: F,CL,Br,I Can you tell me where i can find these parameters (literature, or another version of Autodock containing these parameters) All replies are highly acknoledged! Ph.d Enrique Calvo Vilches Instituto di Tecnologia del Farmaco, Via del Liceo 1, Perugia present e-mail: kike@iris.chimfarm.unipg.it From paul@bellatrix.pcl.ox.ac.uk Mon Mar 2 09:15:17 1998 Received: from oxmail4.ox.ac.uk for paul@bellatrix.pcl.ox.ac.uk by www.ccl.net (8.8.3/950822.1) id JAA17049; Mon, 2 Mar 1998 09:06:39 -0500 (EST) Received: from joule.pcl (actually host joule.pcl.ox.ac.uk) by oxmail4 with SMTP (PP) with ESMTP; Mon, 2 Mar 1998 14:04:02 +0000 Received: from bellatrix.pcl (bellatrix.pcl [163.1.35.131]) by joule.pcl (8.8.6/8.6.5) with SMTP id OAA09406 for <@joule.pcl:chemistry@www.ccl.net>; Mon, 2 Mar 1998 14:02:45 GMT Received: from bellatrix.pcl by bellatrix.pcl via SMTP (940816.SGI.8.6.9/940406.SGI.AUTO) for id NAA01986; Mon, 2 Mar 1998 13:54:11 GMT Date: Mon, 2 Mar 1998 13:54:10 +0000 (GMT) From: Paul Lyne X-Sender: paul@bellatrix.pcl To: chemistry@www.ccl.net Subject: MOPAC for large systems Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, Has anyone managed to compile Mopac 6.0 for a system as large as 300 atoms? Thanks Paul --------------------------------------------------------------------------- Dr. Paul D. Lyne Department of Chemistry New Chemistry Laboratory Tel: +44 1865 275932 South Parks Road Fax: +44 1865 275905 Oxford, OX1 3QT United Kingdom --------------------------------------------------------------------------- From jfang@bach.helios.nd.edu Mon Mar 2 11:15:19 1998 Received: from darwin.helios.nd.edu for jfang@bach.helios.nd.edu by www.ccl.net (8.8.3/950822.1) id KAA20523; Mon, 2 Mar 1998 10:41:19 -0500 (EST) Received: from bach.helios.nd.edu (jfang@bach.helios.nd.edu [129.74.216.1]) by darwin.helios.nd.edu (8.8.8/8.8.8) with ESMTP id KAA02565 for ; Mon, 2 Mar 1998 10:41:20 -0500 (EST) Received: from localhost (jfang@localhost) by bach.helios.nd.edu (8.8.8/8.8.8) with SMTP id KAA07446 for ; Mon, 2 Mar 1998 10:41:18 -0500 (EST) X-Authentication-Warning: bach.helios.nd.edu: jfang owned process doing -bs Date: Mon, 2 Mar 1998 10:41:18 -0500 (EST) From: Jian-Yun Fang To: chemistry@www.ccl.net Subject: Fortran-compiler for Windows Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello, everyone: A friend of mine is looking for a free Fortran compiler for windows. Would anyone out there tell me where I can get it. Any relevant information is wellcome and appreciated. Thanks. Jian-Yun Fang, PhD ********************************************************************** ! Jian-Yun Fang, PhD ! ! Department of Chemistry & Biochemistry email: jfang@nd.edu ! ! University of Notre Dame phone: (219)631 3904 ! ! Notre Dame, IN 46556, USA fax: (219)631 6652 ! ! Home Page http://shs7.chem.nd.edu/~jian/ ! ********************************************************************** From jjl4@po.cwru.edu Tue Mar 3 00:15:24 1998 Received: from arthur.INS.CWRU.Edu for jjl4@po.cwru.edu by www.ccl.net (8.8.3/950822.1) id XAA00030; Mon, 2 Mar 1998 23:24:57 -0500 (EST) Received: from jjl4-ra.cwru.edu (chem51346.CHEM.CWRU.Edu [129.22.200.146]) by arthur.INS.CWRU.Edu with SMTP (8.8.6+cwru/CWRU-3.3) id XAA20727; Mon, 2 Mar 1998 23:24:52 -0500 (EST) (from jjl4@po.cwru.edu for ) Message-Id: <3.0.1.32.19980302232400.006a3384@pop.cwru.edu> X-Sender: jjl4@pop.cwru.edu (Unverified) X-Mailer: Windows Eudora Pro Version 3.0.1 (32) Date: Mon, 02 Mar 1998 23:24:00 -0500 To: CHEMISTRY@www.ccl.net From: Jae-Joon Lee Subject: Enamine effect in IR Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" I don't sure this kind of topic can be dealt in this mailing list. However, I think there must be some people research IR theoretically. Does anyone can explain about the "enamine effect" in IR with some example ? It was recognized in studies of alpha-beta-unsaturated tertiary amines, where increses of peak frequency 20-50cm-1 thanks. From Jonathan.Connor@nessie.mcc.ac.uk Tue Mar 3 13:23:01 1998 Received: from serenity.mcc.ac.uk for Jonathan.Connor@nessie.mcc.ac.uk by www.ccl.net (8.8.3/950822.1) id MAA04932; Tue, 3 Mar 1998 12:47:53 -0500 (EST) Received: from nessie.mcc.ac.uk [130.88.200.20] (pp) by serenity.mcc.ac.uk with esmtp (Exim 1.81 #4) id 0y9vn2-0004RU-00; Tue, 3 Mar 1998 17:47:40 +0000 Received: from mailhost.mcc.ac.uk by mailhost.mcc.ac.uk id <02848-0@mailhost.mcc.ac.uk>; Tue, 3 Mar 1998 17:47:30 +0000 Subject: Special Issue: Chemical Reaction Theory To: chemistry@www.ccl.net Date: Tue, 3 Mar 1998 17:47:25 +0000 (GMT) X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit From: Jonathan Connor Sender: Jonathan.Connor@nessie.mcc.ac.uk Message-Id: The Royal Society of Chemistry, Faraday Division Call for Papers A special issue of Journal of the Chemical Society Faraday Transactions on Chemical Reaction Theory will be published in 1999. It is hoped many contributors will also attend Faraday Discussion No. 110: Chemical Reaction Theory, University of St Andrews, Scotland, 1-3 July 1998, where they can also present a poster on their work and take part in the discussion (web site, http://physchem.ox.ac.uk/~mano/faraday.html). They can also attend MOLEC XII (European Conference on Dynamics of Molecular Collisions), University of Bristol, UK, 6 to 11 Seember 1998 (web site, http://www.tlchm.bris.ac.uk/molec/molec.htm) and the 15th International Symposium on Gas Kinetics, 6 to 10 September 1998 (information: j.plane@uea.ac.uk). Contributions in the form of regular papers are invited by 31 October 1998 in the following areas: % ab initio calculation of accurate potential energy surfaces for chemical reactions. % Scattering theory for the accurate treatment of small molecule reactions. % Extensions of the theory for understanding the dynamics and kinetics of large molecules. % reactions of molecules on solid surfaces. % reactions of molecules in solution. Further information from: Professor J N L Connor, Department of Chemistry, University of Manchester, Manchester M13 9PL, England. e-mail: J.N.L.Connor@Manchester.ac.uk -- ****************************************************************************** Professor J.N.L. Connor, Phone(direct line): 0161-275-4693 (national) Department of Chemistry, :+44-161-275-4693 (international) University of Manchester, Manchester M13 9PL, Phone(secretary): 0161-275-4686 or 4600 England. Fax: 0161-275-4734 or 4598 ****************************************************************************** From dschmidl@duke.poly.edu Wed Mar 4 08:21:10 1998 Received: from duke.poly.edu for dschmidl@duke.poly.edu by www.ccl.net (8.8.3/950822.1) id HAA10180; Wed, 4 Mar 1998 07:40:43 -0500 (EST) Received: from localhost by duke.poly.edu (8.6.8.1/1.34-032891-Polytechnic University) id HAA22577; Wed, 4 Mar 1998 07:40:45 -0500 Date: Wed, 4 Mar 1998 07:40:44 -0500 (EST) From: David Schmidling To: chemistry@www.ccl.net cc: dschmidl@duke.poly.edu Subject: gas molecular dynamics educational program Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII ftp://www.ccl.net/pub/chemistry/software/MS-DOS/Gas-Molecular-Dynamics README.TXT Collide program. This program simulates the behavior of a gas. Classical mechanics is used to calculate the trajectories of individual particles. The visual presen- tation of the model helps the student to gain an intuitive understanding of gases and their properties. The advanced student can investigate the pro- perties of matter at particle densities up to near close-packing levels. Molecules are modeled as hard spheres in motion in a small container, bouncing off the walls and each other. Rates of collision between particles and with the walls, pressure and speed distribution are calculated and compared with theoretical values. Starting from arbitrary initial conditions, the system evolves towards equilibrium. When the volume of the molecules is small compared to the volume of the container, system behavior approaches that of an ideal gas. System requirements: IBM PC/Compatible, with 80286 or higher, VGA 640x480x16 color or higher, DOS 3.3 or higher. Fast computer suggested. Installation: Copy COLLIDE.ZIP to a directory, unzip the file and look at the file README2.TXT for instructions on running COLLIDE.EXE. The author is a faculty member of The Department of Chemistry of Polytechnic University, New York City. Copyright (c) 1994-1998 David Schmidling From lavelle@mbi.ucla.edu Tue Mar 3 18:15:32 1998 Received: from theta1.ben2.ucla.edu for lavelle@mbi.ucla.edu by www.ccl.net (8.8.3/950822.1) id SAA07224; Tue, 3 Mar 1998 18:05:48 -0500 (EST) Received: from ewald.mbi.ucla.edu (ewald.mbi.ucla.edu [128.97.39.21]) by theta1.ben2.ucla.edu (8.8.8/8.8.8) with SMTP id PAA52448; Tue, 3 Mar 1998 15:05:05 -0800 Received: from red5.mbi.ucla.edu by ewald.mbi.ucla.edu (5.65v3.2/1.1.10.5/09Oct97-1217PM) id AA21969; Tue, 3 Mar 1998 15:05:04 -0800 Message-Id: <3.0.32.19980303152317.0098e950@mbi.ucla.edu> X-Sender: lavelle@mbi.ucla.edu X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Tue, 03 Mar 1998 15:23:18 -0800 To: chemistry@www.ccl.net From: Laurence Lavelle Subject: General questions on hardware & QM calculations Mime-Version: 1.0 Content-Type: text/enriched; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi, I have general questions about Gaussian and "single user" hardware systems (i.e., not server based). G94 running on a Digital 600MHz alpha. G94W running on the same machine but with NT as the OS. Estimates (experience) the performance difference? Where are the performance drops? "Gaussian 94W is a complete implementation of the popular Gaussian 94" Are there no functional limitations in G94W with respect to G94 UNIX? In other words the computational options in G94W & G94 are the same? Since G94W is called "94" I assume it was originally released in 94. Anyone comment on if there will be a G98W this year?=20 Also, there has been general discussion about Intel based PC's vs SGI vs MAC for both computational and general use. But little comment on Alpha based machines. High prices for high end PC's have been quoted (on user groups) to the extent that they compete with SGI's ($10-12K).=20 Below are two systems from Microway (alpha CPU & Intel CPU): Any comments on how these systems compare: price/performance?=20 Are alpha based machines the best for computational work? 1) Microway's Alpha Powered "Scream'n Demon" 600 MHz Powerhouse Special=20 Featuring the "Screamer-LX 600 MHz" (for NT or Linux) with 4 MB SRAM Cache (A Microway Exclusive) $6,995. This system features the latest Microway Screamer-LX motherboard which is based upon Digital's AlphaPC 164LX reference design. The motherboard features a new memory architecture that boasts a transfer rate of 1.3 GB/sec! Microway Screamer-LX 600 MHz Motherboard (21164A CPU)=20 4 PCI/2 ISA, 2 Serial/1Parallel Port, 4 MB 9ns SRAM Cache=20 Full-Size Tower (10 bays) w/DIMM Cooling & PS/2 400 Watt Power Supply=20 128 MB SDRAM (2 ea. 8x72-10ns DIMMs expandable to 2 GB)=20 ITI4140UE Ultra Wide SCSI-3 Controller with 10/100Mbps Ethernet RJ45=20 4.5 GB UW SCSI Hard Drive 7200 RPM (Seagate)=20 Matrox Millenium II 8MB PCI Video Card=20 12X Toshiba SCSI CD-ROM Drive=20 3.5" Floppy, DEC PS/2-style Keyboard, Logitech 3-Button Mouse=20 Either NT Workstation (CD) v4.0 or Red Hat LINUX (CD) v4.2=20 Digital's FX!32 Software Emulator=20 2) Microway Number Smasher=AE Dual Pentium Workstation includes: Motherboard with two 300 Mhz Pentium II Processors and 512 KB cache=20 32 MB RAM=20 ATX Mid-size Tower with 7 drive bays and three fans=20 300 Watt Power Supply=20 4.5 GB UW SCSI Drive 7200 RPM (Seagate)=20 IntraServer 3140U UW SCSI Controller=20 24x IDE CD-ROM=20 Matrox Millenium II 4MB Graphics Card=20 2 Serial, 1 Parallel Port=20 3.5" 1.44 MB Floppy Drive=20 Mouse and Keyboard=20 Windows NT (CD) version 4.0 installed=20 =20 System Price: $3,995=20 =20 Option Package: $395=20 *additional 32 MB RAM (64 MB total)=20 *Creative Labs' AWE 64 Sound Card with Labtec Speakers=20 *US Robotics 56K internal fax/modem=20 =20 http://www.microway.com/specials.html Thanks Laurence Lavelle
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""= """""""""""""""" Laurence Lavelle, Ph.D. University of California Los Angeles Molecular Biology Institute, and Department of Chemistry & Biochemistry Laboratory of Structural Biology & Molecular Medicine Los Angeles, CA 90095-1570, USA =20 Email:LAVELLE@MBI.UCLA.EDU Phone (Lab): (310) 206-8270 Phone (Office): (310) 825-2083 Fax: (310) 267-1957 http://www.doe-mbi.ucla.edu/people/lavelle/lavelle.html """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""= """""""""""""""" It will be a great day when schools have all the money they need, and the military has bake day sales. In nature's infinite book of secrecy A little I can read.
From girek@kucc08.rs.korea.ac.kr Mon Mar 2 05:15:15 1998 Received: from mail.kornet.nm.kr for girek@kucc08.rs.korea.ac.kr by www.ccl.net (8.8.3/950822.1) id EAA15822; Mon, 2 Mar 1998 04:56:32 -0500 (EST) Received: from kuccgx.korea.ac.kr (kuccgx.korea.ac.kr [163.152.1.1]) by mail.kornet.nm.kr (8.8.8H1/8.8.8) with SMTP id SAA29674 for ; Mon, 2 Mar 1998 18:48:18 +0900 (KST) Received: from kucc00.korea.ac.kr by kuccgx.korea.ac.kr (AIX 3.2/UCB 5.64/4.03) id AA23947; Mon, 2 Mar 1998 18:48:54 +0900 Received: by kucc08.rs.korea.ac.kr (AIX 4.1/UCB 5.64/4.03) id AA40622; Mon, 2 Mar 1998 18:51:54 +0900 Date: Mon, 2 Mar 1998 18:51:54 +0900 (KORST) From: Girek Tomasz Subject: Help for MOPAC graph keyword To: CHEMISTRY@www.ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCl-ers I am user of MOPAC6.0 under Windows95/NT. I took this software from http://ufark12.chem.ufl.edu/victor/mopac/index.shtml . I try to generate a graph file using GRAPH keyword, but it is not working. For any sugestions I will be very obliged. Tom Tomasz Girek Graduate School of Biotechnology Korea University 5-1, Anam dong, Sungbuk-ku 136-701 Seoul, Korea girek@kuccnx.korea.ac.kr From malakhoff@hotmail.com Thu Mar 5 15:15:55 1998 Received: from hotmail.com for malakhoff@hotmail.com by www.ccl.net (8.8.3/950822.1) id OAA20842; Thu, 5 Mar 1998 14:26:12 -0500 (EST) Received: (qmail 19741 invoked by uid 0); 5 Mar 1998 19:25:43 -0000 Message-ID: <19980305192543.19740.qmail@hotmail.com> Received: from 194.67.82.68 by www.hotmail.com with HTTP; Thu, 05 Mar 1998 11:25:42 PST X-Originating-IP: [194.67.82.68] From: "Malakhov Dima" To: CHEMISTRY@www.ccl.net Subject: TPA using SOS Content-Type: text/plain Date: Thu, 05 Mar 1998 11:25:42 PST Dear netters! I heard that the two-photon absorption cross section can be calculated using SOS semiempirical method. What software is the best for such type calculation? Thank you for answer. Ph.D. St. Dmitry Malakhov, International Laser Center of Moscow State University From girek@kucc08.rs.korea.ac.kr Mon Mar 2 05:15:15 1998 Received: from mail.kornet.nm.kr for girek@kucc08.rs.korea.ac.kr by www.ccl.net (8.8.3/950822.1) id EAA15822; Mon, 2 Mar 1998 04:56:32 -0500 (EST) Received: from kuccgx.korea.ac.kr (kuccgx.korea.ac.kr [163.152.1.1]) by mail.kornet.nm.kr (8.8.8H1/8.8.8) with SMTP id SAA29674 for ; Mon, 2 Mar 1998 18:48:18 +0900 (KST) Received: from kucc00.korea.ac.kr by kuccgx.korea.ac.kr (AIX 3.2/UCB 5.64/4.03) id AA23947; Mon, 2 Mar 1998 18:48:54 +0900 Received: by kucc08.rs.korea.ac.kr (AIX 4.1/UCB 5.64/4.03) id AA40622; Mon, 2 Mar 1998 18:51:54 +0900 Date: Mon, 2 Mar 1998 18:51:54 +0900 (KORST) From: Girek Tomasz Subject: Help for MOPAC graph keyword To: CHEMISTRY@www.ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCl-ers I am user of MOPAC6.0 under Windows95/NT. I took this software from http://ufark12.chem.ufl.edu/victor/mopac/index.shtml . I try to generate a graph file using GRAPH keyword, but it is not working. For any sugestions I will be very obliged. Tom Tomasz Girek Graduate School of Biotechnology Korea University 5-1, Anam dong, Sungbuk-ku 136-701 Seoul, Korea girek@kuccnx.korea.ac.kr From tvd@msi.com Fri Mar 6 20:16:13 1998 Received: from bioc1.msi.com for tvd@msi.com by www.ccl.net (8.8.3/950822.1) id TAA01662; Fri, 6 Mar 1998 19:26:10 -0500 (EST) Received: by bioc1.msi.com (931110.SGI/930416.SGI) for CHEMISTRY@www.ccl.net id AA25888; Fri, 6 Mar 98 16:25:40 -0800 Received: from biff.msi.com(146.202.0.225) by bioc1.msi.com via smap (V2.0) id xma025878; Fri, 6 Mar 98 16:25:38 -0800 Received: from win95-pc.msi.com by biff.biosym.com (4.1/SMI-4.1) id AA03481; Fri, 6 Mar 98 16:24:08 PST Message-Id: <3.0.32.19980306162735.0114c5bc@146.202.0.225> X-Sender: tvd@146.202.0.225 X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Fri, 06 Mar 1998 16:27:37 +0000 To: CHEMISTRY@www.ccl.net From: Ton van Daelen Subject: Cerius2 interface to GRID Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Hi all - MSI has just released an SDK interface to GRID, Peter Goodford's program for predicting inter-molecular interactions. The interface can be downloaded from MSI's web site. The only requirement to run this interface is that you have licenses for the Cerius2 visualizer and the GRID program. The latter can be obtained from Peter Goodford. This interface is a free, unsupported application. There is a mechanism, however, to provide comments and suggestions, and we intend to add functionality and bug fixes on a fairly regular basis. With regards - Ton Download and installation instructions: http://www.msi.com/support/sdk/users/gifts/grid/README.html A glossy description of the program: http://www.msi.com/corp/solutions/98/jan/sol198_GRID.pdf Ton van Daelen, Ph.D. Product Manager Software Developer's Kit __o E: tvd@msi.com _`\<,_ Molecular Simulations, Inc P: -1-619-546-5329 (*)/ (*) 9685 Scranton Road F: -1-619-458-0136 /\/\/\/\/\/\ San Diego, CA 92121 W: http://www.msi.com Check out What's New in SDK on the SDK web pages at http://www.msi.com/support/sdk/ From smanian@giaspn01.vsnl.net.in Fri Mar 6 23:16:14 1998 Received: from giaspn01.vsnl.net.in for smanian@giaspn01.vsnl.net.in by www.ccl.net (8.8.3/950822.1) id WAA02080; Fri, 6 Mar 1998 22:57:42 -0500 (EST) Received: by giaspn01.vsnl.net.in; (5.65v3.2/1.1.8.2/20Feb96-0821PM) id AA21429; Sat, 7 Mar 1998 09:37:24 +0500 Date: Sat, 7 Mar 1998 09:37:23 +0500 (GMT+0500) From: Dr S K Malasubramanian To: chemistry@www.ccl.net Subject: Difficulty in sending email to jmol.mod@organik.uni - erlangen.de Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII to all, Sorry to trouble you all.My email toms.henrietta roth at the journalof molecular modeling have not been reaching her.The reply is hostunknown.The message is given below.I would feelobligedif anyone can forward the message. S. K. Balasubramanian. Ph .D., B-8, Apsara Apartments, Ph.: (0212) 620627 259,Bund Garden Road, Pune 411001. (India) e-mail address: smanian@giaspn01.vsnl.net.in Ms.Henrietta Roth Editor, Journal of Molecular Modeling, Dear Ms. Roth, Thank you for your email. I am glad to know about your electronic journal. I would be glad to submit my paper to you for evaluation. The paper concerns a new non-quantum model for atomic structure based on simple assumptions. It is a chemist's approach to molecular geometry and structure and is non mathematical. It explains why a carbon atom is tetrahedral. The variety of single bonds such as the tetrahedral, square (pyramidal ) planar and the inverted bonds are explained in a natural and easy manner. The common double bond and the double bond with tetrahedral carbons also find easy accommodation. In a similar manner the triple bond with double bond geometry providing for cis-trans isomerism found in complexes is also explained. The model provides a new look into aromaticity and the formation of benzyne is not exceptional but a fundamental part of aromaticity. It provides an easy explanation for some chemical reactions such as S N 2 and isotope scrambling reactions. In silicon the model accounts for the chirality of quartz. It also explains the formation of silicocene derivative and its specific properties. Silicon provides a possible method of verification of the validity of the model. In boron to my knowledge this is the only model that compulsively leads to the peculiar geometry of diborane. Boron shows a variety of bond geometry which could account for the boron hydrides and for the structure of crystalline boron. Our boron work is incomplete. I will send a small skeletal account more for illustrating the potential of the method than as a complete argument. Ferromagnetism and anti-ferromagnetism are childs play for the model. We have covered a number of elements including the inert gases. But the basic concept and the methodology would have to find general acceptance before the other elements could be considered. I have one handicap. My internet connection allows only textual matter to be transmitted, whereas the paper contains several formulae and color photographs. I am asking for help for help in transmitting these. If such help does not materialise I may have to send the paper by post . You may have the additional trouble of converting it into electronic form. I hope it would be acceptable. Thanking you, Yours truly, S.K.Balasubramanian)