From jgilbert@du.edu Tue Oct 11 05:19:00 1994 Received: from mercury.cair.du.edu for jgilbert@du.edu by www.ccl.net (8.6.9/930601.1506) id EAA13521; Tue, 11 Oct 1994 04:29:36 -0400 Received: (from jgilbert@localhost) by mercury.cair.du.edu (8.6.9/8.6.9) id QAA27382; Mon, 10 Oct 1994 16:28:37 -0600 Date: Mon, 10 Oct 1994 16:28:36 -0600 (MDT) From: JULANNA V GILBERT Subject: spartan/gaussian To: chemistry@ccl.net cc: JULANNA V GILBERT Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII We have Gaussian 92 on an RISC6000/Power PC machine. The graphical interface that we bought is Spartan. Spartan makes beautiful 3D graphics, but we cannot print the results onto an HP laser printer (postscript printer)! Spartan says the problem has to do with converting the 3D array to a reasonable 2D array for printing. We are frustrated by this since we assumed that obtaining a hard copy would be a natural aspect of any graphical interface software that is specifically advertised to deal with Gaussian output. If anyone can help we would really appreciate it. J Gilbert University of Denver From jmolina@ugr.es Tue Oct 11 12:19:43 1994 Received: from ocelote.cica.es for jmolina@ugr.es by www.ccl.net (8.6.9/930601.1506) id MAA20400; Tue, 11 Oct 1994 12:08:26 -0400 Received: by ocelote.cica.es (4.1/SMI-4.1) id AA13898; Tue, 11 Oct 94 17:08:29 +0100 X400-Received: by mta rica in /PRMD=/ADMD=/C=/; Relayed; Tue, 11 Oct 1994 17:08:25 UTC+0100 X400-Received: by /PRMD=iris/ADMD=mensatex/C=es/; Relayed; Tue, 11 Oct 1994 17:08:25 UTC+0100 X400-Received: by /PRMD=es/ADMD=/C=/; Relayed; Tue, 11 Oct 1994 17:08:34 UTC+0200 Date: Tue, 11 Oct 1994 17:08:34 UTC+0200 X400-Originator: jmolina@ugr.es X400-Recipients: non-disclosure:; X400-Content-Type: P2-1984 (2) X400-Mts-Identifier: [/PRMD=es/ADMD=/C=/;941011170834] Content-Identifier: 245 Conversion: Prohibited From: Jose Molina To: chemistry@ccl.net Message-Id: <245*/S=jmolina/O=ugr/PRMD=iris/ADMD=mensatex/C=es/@MHS> Subject: Antiparasitic Chemotherapy Mime-Version: 1.0 (Generated by Ean X.400 to MIME gateway) Content-Type: multipart/mixed; boundary="=_2GE-mtdd" --=_2GE-mtdd Content-Type: text/plain; charset=US-ASCII The IV Congress of COST-ACRIVAL ANTIPARASITIC CHEMOTHERAPY JUNE,5th-6th, 1995 GRANADA(SPAIN) Granada, October 11th, 1994 Dear Colleague: AS organizers of The IV CONGRESS OF COST ACRIVAL, ANTIPARASITIC CHEMOTHERAPY, we would like to announce the next meeting. The scientific programme will consist of plenary conferences, symposia and poster session of Antiparasitic Chemotherapy with special relevance in the treatment and news drugs to parasitic protozoa, molecular modelling of related compounds are wellcome. A provisional programme may be sent to you later on. The official language will be English. To receive further information, please contact before November 30th, 1994 to the organizing committee. Your Sincerely Email: acrival@goliat.ugr.es Mail: Instituto de Biotecnologia, Campus de Fuentenueva Universidad de Granada. 18071 Granada SPAIN --=_2GE-mtdd Content-Type: text/plain; charset=US-ASCII exit --=_2GE-mtdd-- From doelz@comp.bioz.unibas.ch Tue Oct 11 13:19:06 1994 Received: from comp.bioz.unibas.ch for doelz@comp.bioz.unibas.ch by www.ccl.net (8.6.9/930601.1506) id MAA20916; Tue, 11 Oct 1994 12:28:13 -0400 Message-Id: <199410111628.MAA20916@www.ccl.net> Date: Tue, 11 Oct 94 17:28:12 +0100 From: doelz@comp.bioz.unibas.ch (Reinhard Doelz) To: CHEMISTRY@ccl.net Subject: Information on the 'DIBUG' list Colleagues, after the recent advertisement on the CCL we're getting a sort of mail burst with information requests of all kind. Instead of sending individual responses to all of those who asked we decided to post the relevent information on CCL, and We'll try to subscribe all those who desired to subscribe. However, we will consider information requests or empty messages as 'answered' with this posting; please find relevant information on the list below. Please notice that the archives to DIBUG are online and can be queried with the usual tools. Thanks Regards DIBUG LIST ADMINISTRATOR [the information below is taken from the 'welcome' sheet for new subscribers.] ============================================================================== Welcome to DIBUG ("Discover, Insight, Biosym Users' Group"), an unmoderated mailing list for discussion of Biosym products. Expected topics of discussion include, but are not limited to, queries about how to use features of the software, and how to solve scientific problems using the software. Although this list is administered by and for Biosym users, we expect Biosym Technolo- gies, Inc. to monitor the list, and perhaps to respond to issues that may arise. [...] To request to be added or deleted from the subscriber list, send electronic mail to: dibug-request@comp.bioz.unibas.ch The return path will usually be taken from the From: line of your electronic mail, unless you specify an alternative path. Presently, the list maintenance is being done manually, so there is no set format for specifying things; just use English. [...] If you wish to unsubscribe, or change your email address, please make sure that you mention what your previous address was to facilitate list manipula- tions. [...] All mail sent to DIBUG will be archived at and is accessible via Internet (see below). [...] ------------------------------------------------------------------------------- How to access DIBUG archives. 1) anonymous FTP 2) GOPHER 3) WWW 1) anonymous ftp to bioftp.unibas.ch (131.152.8.1) 230 Guest login ok, access restrictions apply. Remote system type is UNIX. ftp> cd DIBUG-mailinglist ftp> ls 250- 250- Welcome to DIBUG! 250- dibug@comp.bioz.unibas.ch 250- 250- All mails sent to DIBUG have been archived at bioftp. This is the 250- archive. The files can be transmitted as compressed files if you 250- specify file.Z rather than file. 250- 250- 250- 250 CWD command successful. ftp> ls 200 PORT command successful. 150 Opening ASCII mode data connection for /bin/ls. total 6483 -rw-r--r-- 1 manager 644 Jan 11 1994 .cache -rw-r--r-- 1 manager 122 Jun 4 1992 .hostdata -rw-r--r-- 1 manager 282 Mar 1 1993 .message -rw-r--r-- 2 manager 1645 Aug 23 02:33 current -rw-r--r-- 2 manager 202694 Jan 7 1994 dibug-07jan94 -rw-r--r-- 2 manager 380526 Nov 9 1993 dibug-08nov93 -rw-r--r-- 2 embnet 238069 Jul 14 1992 dibug-14jul92 -rw-r--r-- 2 embnet 131332 May 29 1992 dibug-18apr92 -rw-r--r-- 2 embnet 768844 Jan 18 1993 dibug-19jan93 -rw-r--r-- 2 manager 728909 Aug 21 11:46 dibug-20aug94 -rw-r--r-- 2 embnet 214476 May 29 1992 dibug-21feb92 -rw-r--r-- 2 embnet 164724 Sep 2 1992 dibug-2sep92 -rw-r--r-- 2 manager 266449 Jun 5 1993 dibug-5jun93 -rw-r--r-- 2 embnet 216757 May 29 1992 dibug-6jul91 drwxr-xr-x 3 manager 512 Aug 28 08:19 old 226 Transfer complete. (this list is slightly outdated; and has more up-to-date archives now). 2) via gopher to bioftp.unibas.ch port 70. GOPHER is a very interesting browsing tool which enables you to read in archives, do database searches and more. The gopher server at bioftp was established a few years ago, and is making the dibug archives available as well. The archives are re-indexed each day. [...] All you need is to binary ftp the correct image, and then % setenv TERM vt100 % gopher bioftp.unibas.ch Internet Gopher Information Client v0.7 Root Directory 1. About Gopher, and this bioftp site/ --> 2. DIBUG [Discover Insight Biosym User Group] Mailing list/ 3. EMBnet Services/ ... [...] 3) via Mosaic/WWW/Lynx. These tools make use of the 'http' protocol. You might get client software from frp.ncsa.uiuc.edu or info.cern.ch, respectively. The 'URL' you need to point your client to is gopher://bioftp.unibas.ch/ This will give you a starting point for browsing the archives, as well as additional information. You might want to check out the archive at Zurich as well, http://www-bio.unizh.ch/, for information on a site running BIOSYM software and their software environment there. R.Doelz Klingelbergstr.70| Tel. x41 61 267 2247 Fax x41 61 267 2078| Biocomputing CH 4056 Basel| electronic Mail doelz@ubaclu.unibas.ch| Biozentrum der Universitaet Basel|-------------- Switzerland ---------------| EMBnet Switzerland:info@ch.embnet.org From jpj@CYP.medicine.rochester.edu Tue Oct 11 15:19:08 1994 Received: from CYP.medicine.rochester.edu for jpj@CYP.medicine.rochester.edu by www.ccl.net (8.6.9/930601.1506) id OAA25081; Tue, 11 Oct 1994 14:54:07 -0400 Received: by CYP.medicine.rochester.edu (931110.SGI/mg-1.34) id AA06409; Tue, 11 Oct 94 14:53:59 -0400 From: "Jeffrey P. Jones" Message-Id: <9410111453.ZM6407@CYP.medicine.rochester.edu> Date: Tue, 11 Oct 1994 14:53:53 -0400 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: chemistry@ccl.net Subject: ?COSMIC or CNDO/2, FTPable? Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Hello, I checked the archives and couldn't find any hits on where I could get the semiempirical program COSMIC. If I can't find COSMIC I would like to find a ftp site that has a CNDO/2 program. Thanks in advance, jpj -- $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ Jeffrey P. Jones Ph.D Assistant Professor of Pharmacology University of Rochester 601 Elmwood Ave. Rochester, NY 14642-8411 (716)275-5371 jpj@lotus.medicine.rochester.edu $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ New opinions are always suspected, and usually opposed, without any other reason but because they are not already common. John Locke !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! From gmeier@ncsa.uiuc.edu Tue Oct 11 17:19:13 1994 Received: from newton.ncsa.uiuc.edu for gmeier@ncsa.uiuc.edu by www.ccl.net (8.6.9/930601.1506) id RAA28488; Tue, 11 Oct 1994 17:09:55 -0400 Received: from [128.254.136.231] by newton.ncsa.uiuc.edu with SMTP id AA06600 (5.65a/IDA-1.4.2 for CHEMISTRY@ccl.net); Tue, 11 Oct 94 16:09:52 -0500 Message-Id: <9410112109.AA06600@newton.ncsa.uiuc.edu> X-Sender: u34065@141.142.2.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 11 Oct 1994 17:13:20 -0600 To: CHEMISTRY@ccl.net From: gmeier@ncsa.uiuc.edu (Gary Meier) Subject: Conversion of Wiswesser Line Notations I would like to find a program or utility that can translate Wiswesser Line Notations into some other format. Does anyone know of a way to automatically generate, for example, a connection table from an WLN? Gary Meier, Ph.D. Senior Research Computational Scientist FMC Corporation, Agricultural Chemical Group Box 8 Princeton, NJ 08543 (609) 951-3448 (gmeier@ncsa.uiuc.edu) From tudor@t10.Lanl.GOV Tue Oct 11 17:33:03 1994 Received: from transposon.lanl.gov for tudor@t10.Lanl.GOV by www.ccl.net (8.6.9/930601.1506) id QAA28183; Tue, 11 Oct 1994 16:53:09 -0400 Received: from temin.lanl.gov by transposon.lanl.gov (4.1/SMI-4.1) id AA09606; Tue, 11 Oct 94 14:53:08 MDT Date: Tue, 11 Oct 94 14:53:08 MDT From: tudor@t10.Lanl.GOV (Tudor Oprea) Message-Id: <9410112053.AA09606@transposon.lanl.gov> To: chemistry@ccl.net, jpj@CYP.medicine.rochester.edu Subject: Re: COSMIC For your info, COSMIC is not a semiempirical program, is a molecular mechanics package that was developed at SmithKline & French by JG Vinter and co-workers. COSMIC does have CNDO/2 interface and the program itself, and can be obtained (SGI version) by request to jgv@mri.ch.cam.ac.uk (Dr JG Vinter) or to kit1@mri.ch.cam.ac.uk (Dr K Trollope) -- both at Cambridge, UK. For papers on and with COSMIC - see the collection of J. Comput-Aided Mol Design. **************************************************************************** * Tudor I. Oprea, MD PhD Tel: (505) 667 2682 * * Postdoctoral Research Associate Fax: (505) 665 3493 * * Theoretical Biology and Biophysics (T-10) Email: * * Los Alamos National Laboratory tudor@t10.lanl.gov * * Mail Stop K710, Los Alamos NM 87545 * **************************************************************************** From sgsrini@u.washington.edu Tue Oct 11 18:20:11 1994 Received: from hardy.u.washington.edu for sgsrini@u.washington.edu by www.ccl.net (8.6.9/930601.1506) id SAA29227; Tue, 11 Oct 1994 18:07:23 -0400 Received: by hardy.u.washington.edu (5.65+UW94.4/UW-NDC Revision: 2.30 ) id AA16838; Tue, 11 Oct 94 15:07:12 -0700 X-Sender: sgsrini@hardy.u.washington.edu Date: Tue, 11 Oct 1994 15:07:11 -0700 (PDT) From: Srinivasan Srivilliputhur Subject: CCL: Calling FORTRAN FUNCTIONS from a C-Program. To: chemistry@ccl.net Cc: chemistry@ssd.intel.com Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Netters- My molecular dynamics code, in C, involves lot of calls to the C-Functions pow(), exp() and sqrt(). I was told that corresponding FORTRAN calls are cheaper. Is this true ? If so can any of you knowledgeable souls mail me the procedure to call FORTRAN functions from within a C-Program. I run my code on DEC-5000/200, SPARC-10 workstations and Intel-Paragon Parallel Computer. General tips about calling FORTRAN from C will be particularly useful as we have tons of FORTRAN code out in the cyber space ! I'll summarize if there is sufficient interest. Thanks for your time. -Srini ------------------------------------------------------------------------------- S. G. Srinivasan email : sgsrini@u.washington.edu Graduate Student Dept. Of Mater. Sci. & Engg. University Of Washington Phone : (206)-633-1757 (H) Seattle, WA 98195 (206)-685-3851 (W) -------------------------------------------------------------------------------