From h.rzepa@ic.ac.uk Mon Aug 1 11:13:16 1994 Received: from judy.ic.ac.uk for h.rzepa@ic.ac.uk by infomeister (8.6.9/930601.1506) id KAA11503; Mon, 1 Aug 1994 10:46:31 GMT Received: from sg1.cc.ic.ac.uk by judy.ic.ac.uk with SMTP (PP) id <04926-1@judy.ic.ac.uk>; Mon, 1 Aug 1994 11:51:15 +0100 Received: from macb.ch by cscmgb.cc.ic.ac.uk (920330.SGI/4.0) id AA15315; Mon, 1 Aug 94 11:53:16 +0100 Message-Id: <9408011053.AA15315@cscmgb.cc.ic.ac.uk> X-Sender: rzepa@sg1.cc.ic.ac.uk Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 1 Aug 1994 11:51:15 +0100 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Rzepa,Henry) (Rzepa,Henry) Subject: Announce: Analysis of 2D NMR spectra using WWW Announcing the application of Hyperactive Molecules to the analysis of two dimensional Nuclear Magnetic Resonance spectra in chemistry and molecular biology, using the mechanism of the World-Wide-Web. By connecting to http://www.ch.ic.ac.uk/chemical_mime.html or http://chem.leeds.ac.uk/Project/MIME.html you can download part of the 2D NOESY spectra of proteins, annoted such that the corresponding nuclei responsible for any highlighted spectral peak can be color coded "on-the-fly" in a RasMol display. Thus a cross-peak in a 2D spectrum which has been assigned to an inter-chain contact can be almost instantly visualised via highlighted residues in the RasMol display. You will need to download a script (sendras) and have to have Tcl/Tk and RasMol installed on your system, along with two new mailcap entries. The sendras script is not yet fully "intelligent", and so may change over the next few days. Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 2.02, Tel (44) 171 594 5774 or 594 5809. Fax: (44) 171 594 5804 World-Wide-Web URL: http://www.ch.ic.ac.uk/rzepa.html From david@earthvision.svsu.edu Mon Aug 1 14:13:14 1994 Received: from earthvision.svsu.edu for david@earthvision.svsu.edu by infomeister (8.6.9/930601.1506) id OAA13838; Mon, 1 Aug 1994 14:07:03 GMT Received: by earthvision.svsu.edu (931110.SGI/921111.SGI.AUTO) for chemistry@ccl.net id AA03546; Mon, 1 Aug 94 10:15:00 -0700 Date: Mon, 1 Aug 1994 10:15:00 -0700 (PDT) From: David McCann Subject: PCB research To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I am a member of a team of four high school students and two teachers taking part in the EPA sponsored EarthVision Program. My team is conducting research of PCB molecules. Our goal is to construct visualizations, using the software SYBYL, of unknown PCB molecules. The project we have undertaken has stalled because we not been able to find any information about PCBs on the Internet. The problem we face is on where to look. We are also wondering if there is such a thing as a PCB database. Any help or guidance with our project is greatly appreciated. Thank You, David McCann From CHAKRAVO@ucs.indiana.edu Mon Aug 1 17:13:15 1994 Received: from PO3.indiana.edu for CHAKRAVO@ucs.indiana.edu by infomeister (8.6.9/930601.1506) id QAA15996; Mon, 1 Aug 1994 16:35:51 GMT Message-Id: <199408011635.QAA15996@infomeister> Received: from LOCAL:.prism.DECnet by PO3.Indiana.EDU; id AA06550 (5.65c+jsm/2.5.1jsm); Mon, 1 Aug 1994 11:27:30 -0500 Date: Mon, 1 Aug 94 11:41:24 EST From: Subhas Chakravorty X-To: PO%"chemistry@ccl.net" Subject: A tape media convenient for UNIX like operating systems To: chemistry@ccl.net Is there a universal tape media and format suitable for transporting data from Unix like Operating systems using computers. What is the preferred tape drive, what is the format,. What is the suitable format if I would want to read it off on a DOS machine for the sake of ultimate transportability. Of course we dont want to execute anything. ONLY READ AND WRITE AND EDIT. The machines under consideration = IBM PC, RS6K, SGI, SUN, DEC ALFA. Data set size = 1Gbyte. TApe medi = ? Format = ? Please if you can fill the ? places, then reply to me . instead of writing to the CCL, my filtration device doesn't work to well I may lose the invaluable right answer. Gratefully Subhas Chakravorty From shepard@dirac.tcg.anl.gov Mon Aug 1 17:17:11 1994 Received: from dirac.tcg.anl.gov for shepard@dirac.tcg.anl.gov by infomeister (8.6.9/930601.1506) id QAA15823; Mon, 1 Aug 1994 16:18:08 GMT Received: by dirac.tcg.anl.gov (4.1/SMI-4.1) id AA15898; Mon, 1 Aug 94 11:23:41 CDT Date: Mon, 1 Aug 94 11:23:41 CDT From: shepard@dirac.tcg.anl.gov (Ron Shepard) Message-Id: <9408011623.AA15898@dirac.tcg.anl.gov> To: chemistry@ccl.net Subject: GNU Announcement Cc: shepard@tcg.anl.gov Date: Sun, 31 Jul 94 17:23:58 EDT From: lenk@gnu.ai.mit.edu Sender: gnu@ai.mit.edu To: info-gnu@prep.ai.mit.edu Reply-To: math-sw-survey@gnu.ai.mit.edu Resent-From: info-gnu-request@prep.ai.mit.edu Subject: Survey: what free scientific, mathematical, and/or statistical software is wanted? Status: RO [ Please repost this wherever you think is appropriate! ] Project GNU of the Free Software Foundation is conducting a survey to determine the kinds of mathematical software commonly utilized by scientists and mathematicians. Your answers will help us to determine the programming tasks we present to our volunteers. This will ultimately result in a more complete set of math programs and subroutines available as free software. Please answer the following questions with regard to scientific, mathematical, and/or statistical software: 1. What packages are commonly used? 2. What programs and subroutines are desired, but not available? 3. What freeware currently exists? 4. Where else can we ask these questions? Please give as much detail as you can, including package name, author, language, and where it can be found. Send responses to math-sw-survey@gnu.ai.mit.edu Thank you! From imcvey@aquarius.kent.edu Mon Aug 1 20:13:16 1994 Received: from aquarius.kent.edu for imcvey@aquarius.kent.edu by infomeister (8.6.9/930601.1506) id TAA20252; Mon, 1 Aug 1994 19:51:52 GMT From: Received: by aquarius.kent.edu (AIX 3.2/UCB 5.64/4.03) id AA11392; Mon, 1 Aug 1994 15:56:35 -0400 Message-Id: <9408011956.AA11392@aquarius.kent.edu> Subject: Animating MOPAC FORCE results To: chemistry@ccl.net Date: Mon, 1 Aug 1994 15:56:34 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23alpha2] Content-Type: text Content-Length: 566 Hello netters, I am new to the list so I hope this question is not inappropriate. I wish to perform MOPAC calculations on a series of large organic acids. I am primarily interested in the vibrational frequencies of specific moities within these acids. As such I am wondering if there is software available that can take the force matrix that MOPAC generates and animate the vibrations to make assignment of the peaks easier to perform? Any and all sugestions welcome. Iain McVey imcvey@scorpio.kent.edu From mn1@helix.nih.gov Mon Aug 1 21:13:21 1994 Received: from helix.nih.gov for mn1@helix.nih.gov by infomeister (8.6.9/930601.1506) id UAA20742; Mon, 1 Aug 1994 20:31:38 GMT Received: by helix.nih.gov (931110.SGI/1.35(m-sg-1.0)) id AA04514; Mon, 1 Aug 94 16:37:10 -0400 Date: Mon, 1 Aug 94 16:37:10 -0400 From: mn1@helix.nih.gov (M. Nicklaus) Message-Id: <9408012037.AA04514@helix.nih.gov> To: CHEMISTRY@ccl.net Subject: SG Seiko printer driver Cc: mn1@helix.nih.gov Hi, During a hardware upgrade, performed by SG, the printer driver subsystem for a Seiko CH-5500 color printer got wiped out on one of our SG's. We can't re-install the software because we never got to keep the tape (or CD) from which it was loaded after the OS upgrade to 4.0.5 in the first place because SG claimed it was short on those at that time. I've been trying to get this driver, or at least any kind of useful answer, from SG for nearly two months now--but to no avail. Since we really need that printer: can anyone out there help us out with this software? This should be an IRIX subsystem "seiko5500" in the inst format (probably coming w/o installation tools), for IRIX 4.0.5. Thanks a lot, Marc ------------------------------------------------------------------------ Marc C. Nicklaus Lab. of Medicinal Chemistry e-mail: mn1@helix.nih.gov National Cancer Institute, NIH Phone: (301) 402-3111 Bldg 37, Rm 5B29 Fax: (301) 496-5839 Bethesda, MD 20892 ------------------------------------------------------------------------ From rswenson@magnus.acs.ohio-state.edu Mon Aug 1 22:13:19 1994 Received: from beauty.magnus.acs.ohio-state.edu for rswenson@magnus.acs.ohio-state.edu by infomeister (8.6.9/930601.1506) id VAA21969; Mon, 1 Aug 1994 21:44:22 GMT From: Received: from swens1.biosci.ohio-state.edu by beauty.magnus.acs.ohio-state.edu (8.6.4/4.940426) id RAA20664; Mon, 1 Aug 1994 17:49:54 -0400 Message-Id: <199408012149.RAA20664@beauty.magnus.acs.ohio-state.edu> X-Sender: rswenson@magnus.acs.ohio-state.edu Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 01 Aug 1994 17:45:06 -0400 To: chemistry@ccl.net Subject: Macromolecular modeling review X-Mailer: I am involved in the organization of a special topics course for graduate students (principally in Biochemistry and the biological sciences) covering various aspects of "protein engineering". We would like to include a component this year covering the use of computational methods for the modelling of mutated protein structures, particularly with respect to predicting the structural consequences of amino acid substitutions. Another aspect that could be included is the application of such methods in the _de novo_ design of novel protein structures. I would greatly appreciate input from the group as to any good, general review articles, books, etc. that would introduce the basics to students with general biochemical training and varied expertise in the subject area. Thank you. *********************************************************************** * Richard P. Swenson | ..... ..... . . * * Dept of Biochemistry | Tel: 614-292-9428 . . . . . * * Ohio State University | FAX: 614-292-6773 . . ..... . . * * 484 West 12th Avenue | Swenson.1@osu.edu . . . . . * * Columbus, OH 43210 | ..... .... ..... * ***********************************************************************