From anti!anti.irkutsk.su!krivdin@irnet.ru Mon May 5 01:40:52 1997 Received: from irnet.ru for anti!anti.irkutsk.su!krivdin@irnet.ru by www.ccl.net (8.8.3/950822.1) id BAA05004; Mon, 5 May 1997 01:07:21 -0400 (EDT) Received: from anti.UUCP (uuanti@localhost) by irnet.ru (8.7.3/8.7.3) with UUCP id OAA02875 for chemistry@www.ccl.net; Mon, 5 May 1997 14:06:05 +0900 (ISD) X-Authentication-Warning: irnet.ru: uuanti set sender to anti!anti.irkutsk.su!krivdin using -f Received: by anti.irkutsk.su (dMail for DOS v2.04b, 1Apr96); Mon, 5 May 1997 11:57:15 +0900 To: chemistry@www.ccl.net Message-Id: Organization: ANGARSK TECHNOLOGICAL INSTITUTE From: "Leonid B. Krivdin" Date: Mon, 5 May 1997 11:57:15 +0900 (IRD) X-Mailer: dMail [Demos Mail for DOS v2.04b] Subject: unsubscribe Lines: 2 MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit UNSUBSCRIBE From ccl@www.ccl.net Mon May 5 11:19:12 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id KAA17484; Mon, 5 May 1997 10:32:56 -0400 (EDT) Received: from mmlds1.pha.unc.edu for iiv@mmlds1.pha.unc.edu by bedrock.ccl.net (8.8.3/950822.1) id KAA19369; Mon, 5 May 1997 10:30:05 -0400 (EDT) Received: by mmlds1.pha.unc.edu (5.57/TAS/11-16-88) id AA19247; Mon, 5 May 97 10:44:28 -0400 Date: Mon, 5 May 1997 10:44:26 -0400 (EDT) From: Iosif Vaisman To: CCL Subject: ACS Course in Molecular Modeling Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII The American Chemical Society Short Course Molecular Modeling, Computational/Combinatorial Chemistry, and Chemical Diversity : Methods and Techniques Two Sessions: May 13-16, 1997 and August 19-22, 1997 Laboratory for Molecular Graphics and Theoretical Modeling College of Pharmacy, University of Texas at Austin The introductory course will be especially valuable for experimental chemists who design drugs or carry out syntheses, as well as other R&D scientists in the organic, medicinal, or biochemical fields. Each student will have their own Silicon Graphics workstation and access to desktop computers for the duration of the short course. There will be daily "hands-on" laboratory sessions so YOU can work with state-of-the-art hardware and software. Topics: Molecular Mechanics Calculations, Molecular Mechanics Parameterization, Quantum Mechanics Calculations, Conformational Searching, Drug Design, Pharmacophore Development, 3D Databases, 3D Searching Strategies, and Combinatorial Chemistry Concepts Who Should Attend? Anyone wanting to know more about molecular structure calculations, pharmacophore design, 3D database searching, and structure-function relationships. The course has been designed primarily for experimental scientists in industry or academics with a background in the chemical, biological, and/or biomedical sciences. Software: MM2/MM3, SYBYL, INSIGHT/DISCOVER, QUANTA/CHARMm, SPARTAN, ISIS, CONCORD, CAChe, and more Lecturers J. Phillip Bowen (University of Georgia) Norman L. Allinger (University of Georgia) Alex Tropsha (University of North Carolina) Warren Hehre (Wavefunction, Inc.) Bob Pearlman (University of Texas at Austin) Osman Guner (MSI) Call the ACS Education Services/Short Course Office at (800) 227-5558 or (202) 872-4508 or FAX (202) 872-6336 From ccl@www.ccl.net Mon May 5 14:41:03 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id OAA20979; Mon, 5 May 1997 14:13:22 -0400 (EDT) Received: from wchd18.chemie.uni-wuerzburg.de for s101264.k4.stud.uni-wuerzburg@wrzn12.rz.uni-wuerzburg.de by bedrock.ccl.net (8.8.3/950822.1) id OAA29024; Mon, 5 May 1997 14:13:19 -0400 (EDT) Received: from claessen (wex007.extern.uni-wuerzburg.de [132.187.248.7]) by wchd18.chemie.uni-wuerzburg.de (8.6.9/8.6.9) with SMTP id DAA14846 for ; Tue, 6 May 1997 03:31:47 +0200 Message-Id: <199705060131.DAA14846@wchd18.chemie.uni-wuerzburg.de> Comments: Authenticated sender is From: "Rolf Claessen" To: chemistry@ccl.net Date: Mon, 5 May 1997 20:07:22 +0000 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: Winners of "Top 5% Chemistry Site" Reply-to: s101264@stud-mail.uni-wuerzburg.de Priority: urgent X-mailer: Pegasus Mail for Win32 (v2.52) The "Top 5% Chemistry Site" award - project started in march 1997 and the first winners have been nominated at: Rolf Claessen's Chemistry Index http://www.geocities.com/Tokyo/5243/home_en.htm and The Homepage for Chemists http://www-public.rz.uni-duesseldorf.de/~knecht/chempage.htm Yours Rolf Claessen Rolf Claessen's Chemistry Index http://www.geocities.com/Tokyo/5243/index.htm From ccl@www.ccl.net Mon May 5 15:55:00 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id PAA21501; Mon, 5 May 1997 15:05:40 -0400 (EDT) Received: from kodakr.kodak.com for mckelvey@kodakr.kodak.com by bedrock.ccl.net (8.8.3/950822.1) id PAA00226; Mon, 5 May 1997 15:05:37 -0400 (EDT) Received: from mail.rl.kodak.com by kodakr.kodak.com with SMTP id AA13474 (5.67b/IDA-1.5 for ); Mon, 5 May 1997 15:03:21 -0400 Received: from mozart.rl.kodak.com by mail.rl.kodak.com (8.8.3/1.1.10.5/17Jan97-0515PM) id PAA01505; Mon, 5 May 1997 15:13:43 -0400 (EDT) Received: from stomper (stomper.rl.kodak.com [150.220.76.39]) by mozart.rl.kodak.com (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id PAA04968; Mon, 5 May 1997 15:05:07 -0400 Message-Id: <336DE99A.7E25@kodak.com> Date: Mon, 05 May 1997 15:07:22 +0100 From: John McKelvey Reply-To: mckelvey@kodakr.kodak.com Organization: Eastman Kodak Company X-Mailer: Mozilla 3.0 (WinNT; I) Mime-Version: 1.0 To: Joe M Leonard Cc: chemistry@ccl.net Subject: Re: CCL:G77 - looking for intrinsic random number fn References: <199605242116.AA11129@world.std.com> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Joe M Leonard wrote: > > Folks, > > If you don't use g77, please skip the rest of this message. > > Is there an intrinsic random number function in g77? I have > tried ran() and rand(), but nothing works. It's picked up the rest > of the Fortran intrinsics I have in the code, which is why I'm > hoping it's there but under a different name. If there isn't > one, has anybody figured out how to call the gcc library functions - > and could give me some pointers? > > Why ask this on the CCL? Because chemists are probably > the largest target community for g77! Well, maybe not chemists > alone, maybe scientists (and dinosaurs :-) in general... > > No, this isn't for new stuff, but there's this large pile of > VAX code that I have lying about and I want to use some of it... > > Thanks in advance, > > Joe Leonard > jle@world.std.com > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: owner-chemistry@ccl.net > -- Original Sender From: Address: jle@world.std.com > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html Joe: Is there any reason not to use PC-SPARTAN to do rendering from G94 running on an SGI box? or how hard is it to do? Is the issue just a file format? Regards... John See you in LV? -- ************************************ * John McKelvey * * Imaging Research Advanced Design * * Building 83 * * Research Laboratories * * Eastman Kodak Company * * Rochester, NY 14650-2216 * * (V)716-477-3335 * * (F)716-722-2327 * * (E)McKelvey@Kodak.COM * ************************************ From Gjlinker@aol.com Mon May 5 18:41:05 1997 Received: from emout19.mail.aol.com for Gjlinker@aol.com by www.ccl.net (8.8.3/950822.1) id RAA23938; Mon, 5 May 1997 17:45:23 -0400 (EDT) From: Received: (from root@localhost) by emout19.mail.aol.com (8.7.6/8.7.3/AOL-2.0.0) id RAA02072 for chemistry@www.ccl.net; Mon, 5 May 1997 17:44:52 -0400 (EDT) Date: Mon, 5 May 1997 17:44:52 -0400 (EDT) Message-ID: <970505174205_-1031076348@emout19.mail.aol.com> To: chemistry@www.ccl.net Subject: Software announcement: Extended Huckel calculator for Windows95 I want to announce Huckel 3.0, a shareware program I developed. With the program you can perform the Huckel analysis on any molecule you wish. The number of atoms is unlimited, the number of kinds of atoms is unlimited and you have full control of the parameters involved. I tried to make this program for students as well as for researchers. Extensive help is available online for all the options available. A short tutorial can be taken as a quick guide through the program. A theory section is available for students that get interested in the theory behind the calculations. As input to the program you draw a structure formula. The results of a calculations can be viewed as a level diagram and as a MO diagram. At any stage the bare numbers can be viewed: the Huckel matrix, the diagonal Hamiltonian, the eigenvectors and the eigenfunctions. To preview of the software, turn to the Huckel project pages on my web site. Go to the downloads section to download the program (about 4.3 MB). http://members.aol.com/gjlinker/ Key program characteristics: -windows 95 version only. -draw a structure formula to define the molecule you want to calculate. -output is presented in MO diagrams, a level diagram and in bare numbers. -full control of all alpha and beta parameters. -define your own atoms in the atoms database. -save molecules to files for later use. -extensive help file. -calculation of pi charges and bond orders. -size: about 4.3 MB download -no specific memory/hardware required There is more information available on my web site. Please send your comments and feedback to linker@ilovechocolate.com drs Gerrit-Jan Linker Analyst programmer @ SCT international Ltd. Manchester UK email: linker@ilovechocolate.com web: http://members.aol.com/gjlinker/index.htm