From lnorris@chem.nwu.edu Mon Jun 12 09:19:25 1995 Received: from mercury.chem.nwu.edu for lnorris@chem.nwu.edu by www.ccl.net (8.6.10/930601.1506) id JAA03712; Mon, 12 Jun 1995 09:05:32 -0400 Received: from h.theory.nwu.edu by mercury.chem.nwu.edu (AIX 3.2/UCB 5.64/4.03) id AA29572; Mon, 12 Jun 1995 08:05:22 -0500 From: lnorris@chem.nwu.edu (Lawrence S. Norris) Received: by h.theory.nwu.edu (950215.SGI.8.6.10) id IAA22471; Mon, 12 Jun 1995 08:05:14 -0500 Message-Id: <199506121305.IAA22471@h.theory.nwu.edu> Subject: Coordinate Transformations for Force Constants To: CHEMISTRY@ccl.net Date: Mon, 12 Jun 1995 08:05:13 -0500 (CDT) X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1128 Recently there have been several requests for routines that will do coordinate transformations of force constants from internal coordinates to cartesians. Such codes are available from Prof. Max Diem Department of Chemistry Hunter College of CUNY 695 Park Avenue New York, NY 10021 212-772-5330 212-772-5332 mjnmax@aol.com (this may be outdated) Also check Barlow and Diem, 1991, J. Chem. Edu., vol. 68, no. 1, pp 35-39 Professor Diem has a good book out on vibrational spectroscopy. Finally I obtained from Dr. Diem copies of the original article from Schachtschneider which is hard to get. I hope this helps somebody. -- Lawrence S. Norris ________________________________________________________________________ Departments of Biomedical Engineering | and Chemistry |e-mail address: "lnorris@nwu.edu" Northwestern University |Phone: 708-491-5635 2145 Sheridan |Phone2: 312-784-7380 Evanston, IL 60208 |Fax: 708-491-4928 ------------------------------------------------------------------------ From craig@hobbes.gh.wits.ac.za Mon Jun 12 10:06:19 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 JAA04625; Mon, 12 Jun 1995 09:57:23 -0400 Received: (from craig@localhost) by hobbes.gh.wits.ac.za (8.6.11/8.6.9) id PAA05515; Mon, 12 Jun 1995 15:54:09 +0200 Date: Mon, 12 Jun 1995 15:54:09 +0200 (GMT+0200) From: Craig Taverner To: chemistry@ccl.net Subject: Conference in South Africa (ext) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all, There is an interesting conference coming up soon **** SPECIAL INSERT ****************************************************** * * * Date = 20-25 August 1995 * * * **** END INSTERT ********************************************************* in South Africa, with the venue in the magnificent Kruger National Park, so you'd better hurry. *************************************************************************** * * * Small-molecules Indaba * * * *************************************************************************** (An international workshop organized by the South African Crystallographic Society in collaboration with the Small Molecules Commission of the International Union of Crystallography.) So sorry for forgetting the date on my last posting. I've only included the main heading for the conference this time, so if you're interested at all, or want to know more, have a look at the WWW sites mentioned below or mail us at the addresses mentioned below. -------------------------------------------------------------------------- For general information of the Small-molecules Indaba: http://hobbes.gh.wits.ac.za/indaba.html or ftp://hobbes.gh.wits.ac.za/indaba.txt If you would like to register for the Small-molecules Indaba via the WWW, please fill in our on-line registration form using your favourite web browser ("http://hobbes.gh.wits.ac.za/reg-indaba.html"). Another option is to get our text based faxable version of the registration form at ftp://hobbes.gh.wits.ac.za/pub/reg-indaba.txt (an anonymous ftp site -> user="ftp", password = your email address) For further information contact: e-mail: Prof. Jan Boeyens jan@hobbes.gh.wits.ac.za s-mail: Prof. Jan Boeyens Small Molecules Indaba Chemistry Department Private Bag 3 Wits University WITS 2050 South Africa --------------------------------------------------------------------------- From mbdtsrh@afs.mcc.ac.uk Mon Jun 12 10:23:10 1995 Received: from curlew.cs.man.ac.uk for mbdtsrh@afs.mcc.ac.uk by www.ccl.net (8.6.10/930601.1506) id KAA04805; Mon, 12 Jun 1995 10:05:03 -0400 Received: from mchhpb.ch.man.ac.uk by curlew.cs.man.ac.uk with SMTP (PP); Mon, 12 Jun 1995 15:04:33 +0100 From: mbdtsrh Message-Id: <21084.9506121404@mchhpb.ch.man.ac.uk> Subject: fitting a density To: chemistry@ccl.net Date: Mon, 12 Jun 1995 15:04:11 +0100 (BST) X-Mailer: ELM [version 2.4 PL24alpha3] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 740 Dear All, I am currently interested in trying to fit a converged SCF density to a set of spherical gaussian basis functions as described by Smith and Hall in Theoretica Chimica Acta, 69, p.63 (1986). Does anyone know of any available program which could optimise the charges and exponents of such a basis set? I am having some difficulty with my own code! yours most gratefully, Richard. -- ----------------------------------------------------------------------------- Richard Hall, email: Richard.Hall@man.ac.uk Department of Chemistry, University of Manchester, tel: (061) 275 4686 Manchester, UK, M13 9PL ------------------------------------------------------------------------------ From mn1@helix.nih.gov Mon Jun 12 11:19:26 1995 Received: from helix.nih.gov for mn1@helix.nih.gov by www.ccl.net (8.6.10/930601.1506) id LAA06233; Mon, 12 Jun 1995 11:04:41 -0400 Received: by helix.nih.gov (940715.SGI.52/1.35(m-sg-1.0)) id AA17748; Mon, 12 Jun 95 11:04:41 -0400 Date: Mon, 12 Jun 95 11:04:41 -0400 From: mn1@helix.nih.gov (M. Nicklaus) Message-Id: <9506121504.AA17748@helix.nih.gov> To: CHEMISTRY@ccl.net Subject: Color Printers Cc: mn1@helix.nih.gov Dear CCL'ers, We are looking at buying a new color printer for our molecular modeling group. We are interested in a printer that can produce publication-quality output, such as color figures to be included in manuscripts, or color overhead transparencies. The capability to print on plain paper would be nice but is not a necessity. The printer is going to be hooked up to a SG workstation. Since quite a number of new color printers have been put on the market by various manufacturers in the recent past, we'd like to ask everyone about their experiences with especially this new crop of machines, and what you think is the best color printer available at this time for printing, e.g., complex protein structures and the like. Thanks in advance for all feedback. I'll summarize for the Net if I get useful responses. Marc C. Nicklaus ------------------------------------------------------------------------ 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 20892-4255 ------------------------------------------------------------------------ From stoutepf@chemsci1.dmpc.com Mon Jun 12 11:49:30 1995 Received: from gatekeeper.es.dupont.com for stoutepf@chemsci1.dmpc.com by www.ccl.net (8.6.10/930601.1506) id LAA06936; Mon, 12 Jun 1995 11:36:28 -0400 Received: by gatekeeper.es.dupont.com; id AA08666; Mon, 12 Jun 95 11:35:56 -0400 Received: from [158.117.153.76] (esm153076.dmpc.com) by chemsci1.dmpc.com (4.1/SMI-4.1) id AA01793; Mon, 12 Jun 95 11:34:02 EDT Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-Organization: The DuPont Merck Pharmaceutical Company X-Mailer: Eudora 1.5.1 for Macintosh X-Url: http://www.halcyon.com/stouten/index.html Date: Mon, 12 Jun 1995 11:40:05 -0500 To: dibug@comp.bioz.unibas.ch, water@gibbs.oit.unc.edu, chemistry@ccl.net From: stoutepf@chemsci1.dmpc.com (Pieter Stouten) Subject: Pacific Symposium on Biocomputing, January 3-6, 1996 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> ^ v ^ Call For Papers, Abstracts and Demonstrations v ^ v ^ for the v ^ v ^ Pacific Symposium on Biocomputing v ^ v ^ Kohala Coast, Island of Hawaii - January 3-6, 1996 v ^ v <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< The first Pacific Symposium on Biocompting (PSB), will be held January 3-6, 1996 in Hawaii. PSB will bring together top researchers from the North America, the Asian Pacific nations, Europe and around the world to exchange research results and address open issues in all aspects of computational biology. Replacing and extending the last three years of Biotechnology Computing Tracks at the Hawaiian International Conference on System Sciences, PSB will provide a forum for the presentation of work in databases, algorithms, interfaces, visualization, modelling and other computational methods, as applied to biological problems, with emphasis on applications in data-rich areas of molecular biology. In addition, PSB intends to attract a more balanced combination of computer scientists and biologists by reducing some of the barriers to the attendence of biologists reported by HICSS participants. To provide focus for the very broad area of biological computing, PSB is organized into a series of tracks, minitracks and workshops. The tracks identify the focus research topics for the meeting; minitracks are opportunities for presentation of work in emerging research areas; and workshops provide forums for discussions of significant infrastructure and other non-research issues. In addition, PSB offers two invited keynote talks, an general paper track, poster and demonstration sessions, and plenty of opportunity for informal public discussion. All paper submissions will be rigorously peer-reviewed, and accepted papers will be published in an archival proceedings volume. Paper publication is required for oral presentation. Researchers wishing to present their research without official publication are encouraged to submit an abstract for the poster or demonstration sessions. Important dates: Expression of interest to session chair: immediate Paper submissions due: July 27, 1995 Notification of paper acceptance: September 11, 1995 Final paper deadline October 2, 1995 Early registration deadline October 2, 1995 Each track, workshop and minitrack has a chair who is reponsible for organizing that session. Please contact the specific session chair relevant to your interests for further information. Tracks: * The Evolution of Biomolecular Structures and the Structure of Biomolecular Evolution. chairs: Richard A. Goldstein & Russ B. Altman contact: richardg@Chem.LSA.UMich.Edu +1 (313) 763-8013 +1 (313) 747-4865 (fax) * Interactive Molecular Visualization chairs: Michael Teschner & Chris Henn contact: micha@basel.sgi.com +41 (61) 641-0903 +41 (61) 641-1201 (fax) * Stochastic Models, Formal Systems and Algorithmic Discovery for Genome Informatics chairs: Tom Head, Takashi Yokomori, Katsumi Nitta & Kiyoshi Asai contact: tom@math.binghamton.edu +1 (607) 777-2278 or leave a message at +1 (607) 777-2147 +1 (607) 777-2450 (fax) * Discovering, Learning, Analyzing and Predicting Protein Structure chairs: Richard H. Lathrop & A. Keith Dunker contact: dunker@jaguar.csc.wsu.edu +1 (509) 335-2430 +1 (509) 335-9688 (fax) Minitracks: * Population Modelling chairs: John Conery and Ross Kiester contact: conery@cs.uoregon.edu +1 (503) 346-3973 +1 (503) 346-5373 (fax) * Hybrid Quantum and Classical Mechanical Methods for Studying Biopolymers in Solution chairs: Martin Field & Jiali Gao contact: mjfield@ibs.fr +33 (76) 88-9594 +33 (76) 88-5494 (fax) * Models of Control Systems in Biology chair: Seth Michelson contact: Seth.Michelson@syntex.com +1 (415) 354-7142 +1 (415) 354-7554 (fax) * Computational Studies on the Design of Protease Inhibitors chair: C.N. Hodge contact: hodgecn@lldmpc.dnet.dupont.com +1 (302) 695-3698 +1 (302) 695-2813 (fax) PSB Workshops provide opportunities for discussion about issues that are significant to the computational biology community. They will feature presentations of current research as well as forums for other kinds of communication. Please contact the chairs for more information about presentation requirements. * Internet Tools for Computational Biology chair: Reinhard Doelz contact: doelz@ubaclu.unibas.ch +41 (61) 267-2078 +41 (61) 267-2247 (fax) * Biocomputing Education: Challenges and Opportunities chairs: Susan J. Johns, Steven M. Thompson, & A. Keith Dunker contact: thompson@jaguar.csc.wsu.edu +1 (509) 335-0533 or 335-3179 +1 (509) 335-9688 (fax) For questions, or for information about submissions of papers, posters or demonstrations that do not fit into any of the above sessions, contact the conference co-chairs: Dr. Teri Klein Computer Graphics Laboratory University of California, San Francisco San Francisco, CA 94143-0446 USA phone: +1 (415) 476-0663 fax: +1 (415) 502-1755 email: klein@cgl.ucsf.edu or Dr. Lawrence Hunter Lister Hill Center National Library of Medicine Bldg. 38A, MS-54 8600 Rockville Pike Bethesda, MD 20894 USA phone: +1 (301) 496-9300 fax: +1 (301) 496-0673 email: hunter@nlm.nih.gov For registration and site information, contact the PSB conference coordinator: Sharon Surles PSB Conference Coordinator IS, Inc., Suite 203 5330 Carroll Canyon Rd San Diego, CA 92121 USA phone: +1 (619) 658-9782 fax: +1 (619) 658-9463 psb@intsim.com From y_zheng@ccmail.pnl.gov Mon Jun 12 12:04:29 1995 Received: from pnl.gov for y_zheng@ccmail.pnl.gov by www.ccl.net (8.6.10/930601.1506) id LAA07420; Mon, 12 Jun 1995 11:56:21 -0400 From: Received: from ccmail.pnl.gov by pnl.gov (PMDF V4.3-13 #6012) id <01HRM2P8S7IO94DODG@pnl.gov>; Mon, 12 Jun 1995 08:56:18 -0700 (PDT) Date: Mon, 12 Jun 1995 08:51 -0700 (PDT) Subject: Probe size in solvent accessible surface area calculation To: chemistry@ccl.net Message-id: <01HRM2P9M7TM94DODG@pnl.gov> MIME-version: 1.0 Content-transfer-encoding: 7BIT Hi, I have a question about the probe radius for solevnt accessible surface area calculation. Normally for water, a radius of 1.4 is used. Does anyone know how this value was derived (or calculated)? A more general question is for any solvent, is there a general way to get a consistent radius? Any suggestions or discussions will be greatly appreciated. Thanks. Yajun From usdccz73@ibmmail.com Mon Jun 12 15:49:29 1995 Received: from ibmmail.COM for usdccz73@ibmmail.com by www.ccl.net (8.6.10/930601.1506) id PAA13180; Mon, 12 Jun 1995 15:47:47 -0400 From: Message-Id: <199506121947.PAA13180@www.ccl.net> Received: from IBMMAIL.COM by ibmmail.COM (IBM VM SMTP V2R3) with BSMTP id 2862; Mon, 12 Jun 95 15:47:40 EDT Date: Mon, 12 Jun 1995 15:51:02 EDT To: chemistry@ccl.net, internet@ibmmail.com MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Subject: Professor Takuhei Nose's email address NOTE FROM: C. Qian usdccz73@ibmmail.com NITC EXPR CTR CO41B1 Tel. (517)496-6938, Fax (517)496-5121 SUBJECT: Professor Takuhei Nose's email address Dear All: I appreciate if some one on the net could send me the email address of Professor Takuhei Nose, Dept. of Polymer Chemistry, Tokyo Institute of Technology, Japan. Thanks in advance. C. Peter Qian NITC EXPR CTR, CO41B1, Dow Corning Corp. Midland, MI 48686-0994