From szilagyi@indy.mars.vein.hu Tue Jan 31 03:41:09 1995 Received: from miat0.vein.hu for szilagyi@indy.mars.vein.hu by www.ccl.net (8.6.9/930601.1506) id DAA16704; Tue, 31 Jan 1995 03:12:31 -0500 Received: by miat0.vein.hu (5.65/DEC-Ultrix/4.3) id AA14145; Tue, 31 Jan 1995 09:11:15 -0600 Received: by indy.mars.vein.hu (931110.SGI/930416.SGI.AUTO) for @miat0.vein.hu:chemistry@ccl.net id AA03978; Tue, 31 Jan 95 09:14:48 +0100 From: "Robert K. Szilagyi" Message-Id: <9501310914.ZM3976@indy.mars.vein.hu> Date: Tue, 31 Jan 1995 09:14:42 +0100 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: chemistry@ccl.net Subject: Searching E-mail address Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Dear Netters, could anyone help me to get the email address of Dr. R.E. Hubbard, membership secretary of MGS, Dept. of Chem., Univ. of York, York, UK. Thanks in advance, Rob -- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Robert K. Szilagyi University of Veszprem METMOD FF research fellow Dept. Org. Chem. L1 Email: szilagyi@miat0.vein.hu Veszprem, H-8201 L2 | R1 szilagyi@indy.mars.vein.hu Egyetem u. 10 >W=C< Phone: +36-(88)-422022/137 P.O.Box 158 L3 | R2 FAX: +36-(88)-426016 HUNGARY L4 http://indy.mars.vein.hu:8000/molmod.html ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From gbaudoux@quick.cc.fundp.ac.be Tue Jan 31 04:41:16 1995 Received: from hermes.fundp.ac.be for gbaudoux@quick.cc.fundp.ac.be by www.ccl.net (8.6.9/930601.1506) id DAA16959; Tue, 31 Jan 1995 03:56:29 -0500 From: Received: by hermes.fundp.ac.be; id AA28661; Tue, 31 Jan 1995 10:02:26 +0100 Received: from quick.cc.fundp.ac.be by hermes.fundp.ac.be; id AA28661; Tue, 31 Jan 1995 10:02:26 +0100 Date: Tue, 31 Jan 1995 09:35:40 +0200 Message-Id: <95013109353965@quick.cc.fundp.ac.be> To: chemistry@ccl.net Subject: lists of molecular graphics softwares for PC X-Vms-To: SMTP%"chemistry@ccl.net" Hello! I am searching a full list of molecular graphic softwares for PC (mainly), but also for Mac and Unix machines. I know the list on the ftp site of the CCL, and the list of D.B. Boyd in 'Reviews in Computional Chemistry'. But is there something else? Thank you very much in advance, Guy Baudoux University of Namur Labo. BIQ Rue de Bruxelles, 61 5000 Namuur, Belgium email : gbaudoux@quick.cc.fundp.ac.be fax: 00-32-81-72-44-01 From kamal@univ-orleans.fr Tue Jan 31 04:50:57 1995 Received: from centre.univ-orleans.fr for kamal@univ-orleans.fr by www.ccl.net (8.6.9/930601.1506) id EAA17254; Tue, 31 Jan 1995 04:31:37 -0500 Received: from mailhost.univ-orleans.fr ([193.49.81.2]) by centre.univ-orleans.fr (8.6.9/8.6.9) with SMTP id KAA29921 for ; Tue, 31 Jan 1995 10:36:35 +0100 LD?Resent-Date: Tue, 31 Jan 1995 10:36:35 +0100 Message-Id: <199501310936.KAA29921@centre.univ-orleans.fr> X-Sender: kamal@mailhost.univ-orleans.fr X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 31 Jan 1995 10:30:45 +0000 To: chemistry@ccl.net From: kamal@univ-orleans.fr (Kamal Azzaoui) Subject: pi-pi interactions Hello Netters Does anybody can help me to get references about pi-pi interaction and how can determine it with computational chemistry (if possible) Any reponse will be appreciate thanks in advance ******************************************************************** Kamal AZZAOUI LCBA Universite d'Orleans France Tel 38-41-70-42 email : kamal@centre.univ-orleans.fr ******************************************************************** From will@hermes.informatik.uni-stuttgart.de Tue Jan 31 05:41:15 1995 Received: from ifi.informatik.uni-stuttgart.de for will@hermes.informatik.uni-stuttgart.de by www.ccl.net (8.6.9/930601.1506) id FAA17507; Tue, 31 Jan 1995 05:05:02 -0500 Received: from matisse.informatik.uni-stuttgart.de by ifi.informatik.uni-stuttgart.de with SMTP; Tue, 31 Jan 95 11:04:45 +0100 From: Thilo Will Date: Tue, 31 Jan 95 11:04:46 +0100 Message-Id: <9501311004.AA18424@matisse.informatik.uni-stuttgart.de> Received: by matisse.informatik.uni-stuttgart.de; Tue, 31 Jan 95 11:04:46 +0100 To: chemistry@ccl.net Subject: email of E.K. Davies or N.W. Murrall Hello I like to mail E.K. Davies or N.W. Murall. Can someone supply me their email address. Thanks Thilo Will ******************************************************************************* Thilo Will University of Stuttgart Institute of Parallel and Distributed High-Performance Systems (IPVR) Breitwiesenstrasse 20 - 22 70565 Stuttgart Germany e-mail: will@informatik.uni-stuttgart.de phone : +49 711 7816 254 ******************************************************************************* From vmmorais@ncc.up.pt Tue Jan 31 06:41:10 1995 Received: from ciup1.ncc.up.pt for vmmorais@ncc.up.pt by www.ccl.net (8.6.9/930601.1506) id GAA17948; Tue, 31 Jan 1995 06:11:16 -0500 Received: by ciup1.ncc.up.pt id AA04888 (5.65c/IDA-1.4.4 for CHEMISTRY@ccl.net); Tue, 31 Jan 1995 12:13:33 +0100 Date: Tue, 31 Jan 1995 12:11:39 +0100 (MET) From: Vitor Morais Subject: CAPDAC To: CHEMISTRY@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello, I would like to obtain information on how to get a copy of DFT program CAPDAC and possibly other non-commercial DFT codes. Thanks to all responders in advance. Sincerely, Victor Morais From becker@chemsg3.tau.ac.il Tue Jan 31 06:42:18 1995 Received: from chemsg3.tau.ac.il for becker@chemsg3.tau.ac.il by www.ccl.net (8.6.9/930601.1506) id GAA18231; Tue, 31 Jan 1995 06:42:18 -0500 Date: Tue, 31 Jan 1995 13:41:04 +0200 (IST) From: Becker Oren Subject: Re: CCL:How about a "Democratic" Chemistry WWW site... To: CHEMISTRY@ccl.net In-Reply-To: <9501301754.ZM7079@bch48.bch.ncsu.edu> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Mon, 30 Jan 1995, Michael R Rothwell wrote: > It will keep track of the number of accesses each link gets. It would then, for > the Web Page, rank the links according to popularity, most popular first. > New links would come in at the highest rank, and then slip downward (or perhaps > not) as people evaluate them. > Anyone could add a link. > Wonderful idea! I really think that a popular vote is all it takes. Go by the rule, if you don't like it don't read it! Any censored version is clearly missing the spirit of THE NET. Dr. Oren M. Becker Dept. Chemical Physics Tel Aviv University From peon@medchem.dfh.dk Tue Jan 31 07:14:58 1995 Received: from danpost.uni-c.dk for peon@medchem.dfh.dk by www.ccl.net (8.6.9/930601.1506) id GAA18074; Tue, 31 Jan 1995 06:27:06 -0500 Received: from medchem.dfh.dk (medchem.dfh.dk [129.142.148.31]) by danpost.uni-c.dk (8.6.4/8.6) with SMTP id MAA01287 for <@danpost.uni-c.dk:chemistry@ccl.net>; Tue, 31 Jan 1995 12:26:54 +0100 Received: from [129.142.148.227] by medchem.dfh.dk via SMTP (920330.SGI/920502.SGI) for @danpost.uni-c.dk:chemistry@ccl.net id AA05470; Tue, 31 Jan 95 11:26:19 +0100 Message-Id: <9501311026.AA05470@medchem.dfh.dk> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 31 Jan 1995 12:31:30 +0100 To: chemistry@ccl.net From: peon@medchem.dfh.dk (Per-Ola Norrby) Subject: Gas phase data for Molecular Mechanics Dear CCL:ers I am doing some parameterization in the MM2 and MM3 force fields. If possible, the structural data here should be obtained from gas phase experiments (microwave, electron diffraction). I have not found any computer searchable collection of such data, type Cambridge. Is anybody aware of such collections? I am especially interested in parameterizing metals (yes, I know of the problems). Here, I have had to fall back on XRay structures. A few metal complexes (metal carbonyls, some allyl metals, inorganics such as RuO4, TiCl4,...) should have a high enough vapor pressure to allow gas phase structure determinations. I would be grateful for ANY references to transition metal gas phase data, both structural and vibrational. Please email me (peon@medchem.dfh.dk), if there is interest I will summarize for the net. Per-Ola Norrby * Per-Ola Norrby * The Royal Danish School of Pharmacy, Dept. of Med. Chem. * Universitetsparken 2, DK 2100 Copenhagen, Denmark * tel. +45-35376777-506, +45-35370850 fax +45-35372209 * Internet: peon@medchem.dfh.dk From oscar@bilbo.edu.uy Tue Jan 31 07:41:19 1995 Received: from seciu.uy for oscar@bilbo.edu.uy by www.ccl.net (8.6.9/930601.1506) id GAA18350; Tue, 31 Jan 1995 06:56:18 -0500 Received: from bilbo.edu.uy by seciu.uy with smtp (Smail3.1.28.1 #27) id m0rZGAk-000lygC; Tue, 31 Jan 95 08:50 GMT-3:00 Received: by bilbo.edu.uy (AIX 3.2/UCB 5.64/4.03) id AA21554; Tue, 31 Jan 1995 08:54:52 -0300 Date: Tue, 31 Jan 1995 08:54:49 -0300 (TZ ) From: "Oscar N. Ventura" To: chemistry@ccl.net Subject: Re: CCL:How about a "Democratic" Chemistry WWW site Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Netters, Concerning the message of Michael Rothwell about a "Democratic" site. Yes, definetely, why not? But, on the other side, why not having both? Are they really incompatible options? Why not have some independent evaluation process AND a site based on popularity? After all, quality and popularity are not necessarily the same thing. O. ------------------------------------------------------------------------------- Dr. Oscar N. Ventura Tel. +(5982)941860 MTC-Lab Fax +(5982)941906 Gral.Flores 2124, C. C. 1157 E-mail oscar@bilbo.edu.uy Montevideo, URUGUAY MTC-Lab http://bilbo.edu.uy/MTC-Lab.html ------------------------------------------------------------------------------- From Thomas.Bally@unifr.ch Tue Jan 31 08:33:20 1995 Received: from swifr9 for Thomas.Bally@unifr.ch by www.ccl.net (8.6.9/930601.1506) id GAA18174; Tue, 31 Jan 1995 06:36:34 -0500 Received: from sgpch1.unifr.ch by swifr9 with SMTP (PP); Tue, 31 Jan 1995 12:36:26 +0100 Received: from mt1-rep5-per-a1.unifr.ch by sgpch1.unifr.ch via SMTP (940715.SGI.52/920502.SGI.AUTO) for @mailserver1.unifr.ch:CHEMISTRY@ccl.net id AA14415; Tue, 31 Jan 95 12:34:38 +0100 X-Sender: bally@sgpch1.unifr.ch Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 31 Jan 1995 12:42:08 +0100 To: CHEMISTRY@ccl.net From: Thomas.Bally@unifr.ch (Thomas Bally) Subject: WWW home pages - summary needed Dear Netters, I have been following the ongoing debate about the title Subject with much interest and I strongly believe that the way things are going to evolve in this department will have important repercussions on how we will work and communicate in the future. It's all very nice (and, I think, necessary) to debate these questions on CCL, but is there any possiblity that some concerted action could spring >from this? Wouldn't it be a pity if, after everything is said and done, everyone would continue to tinker around in his own little corner. Would anyone with some authority in the field volunteer to summarize the questions which have arisen in this debate and the possible solutions which have been proposed, such as to provide some common ground for further discussion or (hopefully) action of those of us who care about these matters. Based on this we could, for example, make recommendations to our respective home institutions on how WWW home pages should be implemented so they can optimally serve the needs of those who wish to use them etc. If we manage to get some order into all this, I see a bright future for easier communication within the Chemistry community! thomas *-------------------------------------------------------------------------* | Prof. Thomas Bally | E-mail: Thomas.Bally@unifr.ch | | Institute for Physical Chemistry | WWW page: | | University of Fribourg | http://sgich1.unifr.ch/pc.html | | Perolles | | | CH-1700 FRIBOURG | Tel: 011-41-37 29 8705 | | Switzerland | FAX: 011-41-37 29 9737 | *-------------------------------------------------------------------------* From JERICKSON@ELINET1.DOWELANCO.COM Tue Jan 31 08:41:13 1995 Received: from ELINET1.DOWELANCO.COM for JERICKSON@ELINET1.DOWELANCO.COM by www.ccl.net (8.6.9/930601.1506) id IAA18919; Tue, 31 Jan 1995 08:17:30 -0500 From: Date: Tue, 31 Jan 1995 8:15:07 -0500 (EST) To: chemistry@ccl.net Message-Id: <950131081507.1841@ELINET1.DOWELANCO.COM> Subject: Re: pi-pi interactions... > Hello Netters > > Does anybody can help me to get references about pi-pi interaction > > and how can determine it with computational chemistry (if possible) > > Any reponse will be appreciate > > thanks in advance > ******************************************************************** > > Kamal AZZAOUI > > LCBA Universite d'Orleans > France > Tel 38-41-70-42 > email : kamal@centre.univ-orleans.fr > > ******************************************************************** Kamal, Take a look at: JACS, 1995, 117, 792. (most recent issue) Also: Hartsough, D. S., PhD Thesis, University of Illinois-Urbana Champaign, 1991 and references therein. Hope this helps, Jon --------------- Jon Erickson DowElanco Discovery jerickson@dowelanco.com From robert@ibmnla.chem.uga.edu Tue Jan 31 09:41:22 1995 Received: from ibmnla.chem.uga.edu for robert@ibmnla.chem.uga.edu by www.ccl.net (8.6.9/930601.1506) id JAA20239; Tue, 31 Jan 1995 09:12:14 -0500 From: Received: by ibmnla.chem.uga.edu (AIX 3.2/UCB 5.64/4.03) id AA22162; Tue, 31 Jan 1995 09:12:14 -0500 Date: Tue, 31 Jan 1995 09:12:14 -0500 Message-Id: <9501311412.AA22162@ibmnla.chem.uga.edu> To: CHEMISTRY@ccl.net, mspackma@metz.une.edu.au Subject: Re: CCL:Fax/e-mail address for J Comp Chem Dear Mark, >Does anyone out there have a Fax number or e-mail address for the Journal >of Computational Chemistry? I know it sounds bizarre, especially for a >journal with that title, but I can't find either anywhere in the journal, >and wish to contact one of the editors (Dr N Allinger) without waiting >several weeks for the snail-mail turnaround from downunder. You can try the following: FAX: (706)-542-2673 E-Mail: allinger@sunchem.chem.uga.edu Robert From jacque@isadora.albany.edu Tue Jan 31 10:41:18 1995 Received: from UACSC2.ALBANY.EDU for jacque@isadora.albany.edu by www.ccl.net (8.6.9/930601.1506) id KAA22458; Tue, 31 Jan 1995 10:40:34 -0500 Received: from isadora.albany.edu by UACSC2.ALBANY.EDU (IBM VM SMTP V2R2) with TCP; Tue, 31 Jan 95 10:38:04 EST Received: by isadora.albany.edu (931110.SGI/930416.SGI) for @uacsc2.albany.edu:chemistry@ccl.net id AA26461; Tue, 31 Jan 95 10:40:25 -0500 Received: from bison.lif.icnet.uk by isadora.albany.edu via SMTP (931110.SGI/930416.SGI) for jacque id AA26139; Tue, 31 Jan 95 10:13:39 -0500 Message-Id: <9501311513.AA26139@isadora.albany.edu> Received: by bison.lif.icnet.uk; Tue, 31 Jan 95 14:38:02 GMT Date: Tue, 31 Jan 95 14:38:02 GMT From: dac@bison.lif.icnet.uk (Dominic Clark - BIU) Sender: jacque@isadora.albany.edu To: ismb95dist@bison.lif.icnet.uk Subject: ISMB'95: FInal Call for papers Cc: ismb-org@bison.lif.icnet.uk, ismb-prog@bison.lif.icnet.uk ***************** FINAL CALL FOR PAPERS ***************** The Third International Conference on Intelligent Systems for Molecular Biology July 16-19, 1995 Cambridge, UK. Organizing Committee Key Dates Christopher Rawlings, ICRF, UK Papers due: Feb 24, 1995. Dominic Clark, ICRF, UK Replies to authors: Mar 27, 1995. Russ Altman, Stanford U, USA Revised papers due: Apr 20, 1995. Lawrence Hunter, NLM, Bethesda, USA Thomas Lengauer, GMD-SCAI, Germany Shoshana Wodak, UCMB, ULB, Belgium Program Committee Yutaka Akiyama Kyoto University, Japan Stephen Altschul NCBI, USA Kiyoshi Asai Electrotechnical Laboratory, Japan Hans-Joachim Boehm BASF, Germany Soren Brunak Centre for Biological Sequence Analysis, Denmark Bruce Buchanan University of Pittsburgh, USA Christian Burks Los Alamos National Laboratory, USA Andreas Dress University of Bielefeld, Germany Jacquelyn Fetrow University at Albany, USA John Fox Imperial Cancer Research Fund, UK Bob Futrelle Northeastern University, USA Janice Glasgow Queens University, Canada Michael Gribskov San Diego Supercomputer Centre, USA David Haussler University of California Santa Cruz, USA Peter Karp SRI International, USA Toni Kazic Washington University, St Louis, USA Alan Lapedes Los Alamos National Laboratory, USA Rick Lathrop Massachusetts Institute of Technology, USA Michael Mavrovouniotis Northwestern University, USA Marcie McClure University of Nevada, Las Vegas, USA Satoru Miyano Kyushu University, Japan Richard Mott Imperial Cancer Research Fund Art Olson Scripps Institute, USA Rebecca Parsons University of Central Florida, USA Francois Rechenmann INRIA, France Otto Ritter German Cancer Centre, Germany Burkhard Rost EMBL, Germany Jean Sallantin CNRS, France Chris Sander European Bioinformatics Institute, UK David Searls University of Pennsylvania, USA Jude Shavlik University of Wisconsin, USA Mike Sternberg Imperial Cancer Research Fund, UK Gary Stormo University of Colorado, USA Willie Taylor National Institute for Medical Research, UK Ed Uberbacher Oak Ridge National Laboratory, USA Teresa Webster Stanford University, USA ***************** CALL FOR PAPERS ***************** The Third International Conference on Intelligent Systems for Molecular Biology (ISMB-95) will take place at Robinson College, Cambridge, England during July 16-19th, 1995. The ISMB conference is intended to bring together scientists who are addressing problems in molecular biology using advanced computational methods including data modelling, machine learning, artificial intelligence, cognitive science, robotics, combinatorial/stochastic optimization, adaptive computing, string & graph algorithms, linguistic methods and parallel computer technologies. The scope extends to any computational method or system supporting a biological task that is algorithmically, cognitively or conceptually challenging, involves a synthesis of heterogeneous information, or in some other way exhibits the emergent properties of an "intelligent system." In general these methods will have been validated on real data sets or have clear practical applications. The four-day conference will feature introductory and advanced tutorials (on July 16th), and presentations of original refereed papers, posters and invited talks (on July 17th-19th). Paper submissions will be accepted for review with the understanding that the same work has not been published elsewhere. Papers should be single-spaced, 12 point type, 12 pages maximum including title, abstract, figures, tables, and bibliography with titles. The first page should include the full postal address, electronic mailing address, telephone and FAX number of each author. Also, please list five to ten keywords describing the methods, concepts and problems discussed in the paper. State whether you wish the paper to be considered for oral presentation only, poster presentation only or for either presentation format. SUBMISSION PROCEDURE A. Six printed copies of each paper should be submitted to the following address: ISMB'95, c/o Dr. Christopher Rawlings, Biomedical Informatics Unit, 61, Lincoln's Inn Fields, London, WC2A 3PX UK *AND* B. Send email to ismb95@biu.icnet.uk including the following information: TITLE, LIST OF AUTHORS, KEYWORDS, ABSTRACT For primary author*: NAME, AFFILIATION, E-MAIL ADDRESS, FULL POSTAL ADDRESS For other authors : NAME, AFFILIATION, E-MAIL ADDRESS *or other author responsible for correspondence FURTHER INFORMATION For more information concerning the conference, tutorial submissions and travel fellowships see the ISMB'95 World Wide Web page. WWW : ftp://ftp.icnet.uk/icrf-public/ismb/ismb95.html email: ismb95@biu.icnet.uk Fax : +44 (0) 171 269 3067 ***************** END OF CALL FOR PAPERS ***************** From steve@carbo.chem.binghamton.edu Tue Jan 31 12:42:08 1995 Received: from carbo.chem.binghamton.edu for steve@carbo.chem.binghamton.edu by www.ccl.net (8.6.9/930601.1506) id LAA24347; Tue, 31 Jan 1995 11:48:48 -0500 Received: by carbo.chem.binghamton.edu (931110.SGI/931108.SGI.ANONFTP) for CHEMISTRY@ccl.net id AA06074; Tue, 31 Jan 95 11:47:49 -0500 Date: Tue, 31 Jan 1995 11:37:08 -0500 (EST) From: Steven Schafer Subject: Re: CCL:How about a "Democratic" Chemistry WWW site... To: Michael R Rothwell Cc: CHEMISTRY@ccl.net, michael@bch48.bch.ncsu.edu In-Reply-To: <9501301754.ZM7079@bch48.bch.ncsu.edu> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Mon, 30 Jan 1995, Michael R Rothwell wrote: > It would not be too difficult to set up a WWW site here (at NCSU). My idea for i > is: > > It will keep track of the number of accesses each link gets. It would then, for > the Web Page, rank the links according to popularity, most popular first. > > New links would come in at the highest rank, and then slip downward (or perhaps > not) as people evaluate them. > > Anyone could add a link. > > Links which stay at the bottom of the list for more than a certain length of > time would get deleted (taking out the garbage, so to speak). > > The links would be divided into several sections, such as > > "Software" > "computational Chemistry" > "Biochemistry" > > or whatever. > > What do you think? > > I don't think this will work at all. I know that when I find a good site I put it into my hotlist right away. How are you going to account for my access, or the access of someone who found the link on What's New, or sci.chem, or the Computational Chemistry List? I am all for private lists, but I think the main list should contain all lists, with maybe a top 10. Who am I, or you, or anyone else for that matter to say which site should be accessible or not. The complaint that departmental sites that only have faculty profiles are useless, is totaly absurd. If you actually spend the time to look at the faculty profiles you may discover someone who is doing research in your field that you may want to contact. Maybe there should be a list of ALL servers broken up into categories, Departments, Graduate Programs, Structure Information . . . If you start putting links at the bottom of a list when they are under developement, they may never raise to the top even with massive modifications. Steven E. Schafer S.U.N.Y. Binghamton Chemistry Department http://chemiris.chem.binghamton.edu:8080 Binghamton, New York USA From mrigank@imtech.ernet.in Tue Jan 31 13:41:21 1995 Received: from sangam.ncst.ernet.in for mrigank@imtech.ernet.in by www.ccl.net (8.6.9/930601.1506) id NAA25994; Tue, 31 Jan 1995 13:14:08 -0500 Received: (from root@localhost) by sangam.ncst.ernet.in (8.6.8.1/8.6.6) with UUCP id XAA12415 for chemistry@ccl.net; Tue, 31 Jan 1995 23:41:58 +0530 Received: from imtech.UUCP by doe.ernet.in (4.1/SMI-4.1-MHS-7.0) id AA01765; Tue, 31 Jan 95 23:19:59+050 Message-Id: <9501311819.AA01765@doe.ernet.in> Received: by imtech.ernet.in (DECUS UUCP w/Smail); Mon, 30 Jan 95 22:56:58 +0530 Date: Mon, 30 Jan 95 22:56:58 +0530 From: Mrigank To: chemistry@ccl.net Subject: Lipid Parameters ? Hi I am looking for phospholipids non bonded and other parameters [chatge, Bond length bond angle dihedral angle parameter etc. ] What is the bes suited water model with such molecules? Thanks a lot Mrigank ---- /Mrigank \/ Phone +91 172 690557 \ \Institute of Microbial Technology /\ Email: mrigank@imtech.ernet.in / /Sector 39A, \/ FAX: +91 172 690585 \ \Chandigarh 160 014 India. /\ / \//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\// -- When I feed the poor, they call me saint. When I ask why the poors do not have food, they call me communist - Archbishop Camaran From heysrib@cs1.presby.edu Tue Jan 31 14:41:30 1995 Received: from cs1.presby.edu for heysrib@cs1.presby.edu by www.ccl.net (8.6.9/930601.1506) id OAA27755; Tue, 31 Jan 1995 14:24:15 -0500 Received: by cs1.presby.edu (5.4R3.10/140.2) id AA22746; Tue, 31 Jan 1995 14:24:17 -0500 Date: Tue, 31 Jan 1995 14:24:15 -0400 (EST) From: Eric Sribnick Subject: A question on osmotic pressure. To: CCL Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII This may sound simple, but I was wondering. Say one had a setup to demonstrate osmotic pressure: A beaker of water with an inverted thistle tube placed in the water,and the thistle tube would contain a starch solution and would have a semi-permeable membrane on the submerged end of the thistle tube. If the tube part was cut down lower than the point where osmotic pressure pushes the water up to, would water come out of the end of the tube? Thanks for all responses and I will be sure to post them! Eric Sribnick From h.rzepa@ic.ac.uk Tue Jan 31 14:48:23 1995 Received: from romeo.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.6.9/930601.1506) id NAA26694; Tue, 31 Jan 1995 13:47:04 -0500 Received: from cscmgb.cc.ic.ac.uk (actually sg1.cc.ic.ac.uk) by romeo.ic.ac.uk with SMTP (PP); Tue, 31 Jan 1995 18:46:03 +0000 Received: from macb.ch by cscmgb.cc.ic.ac.uk (931110.SGI/4.0) id AA05454; Tue, 31 Jan 95 18:45:58 GMT X-Sender: rzepa@155.198.63.8 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 31 Jan 1995 18:46:01 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Rzepa,Henry) Subject: Re: CCL:WWW home pages - summary needed > Would anyone with some authority in the field volunteer to summarize the >questions which have arisen in this debate and the possible solutions >which have >been proposed, such as to provide some common ground for further discussion or >(hopefully) action of those of us who care about these matters. Not this week. Got four funding applications to worry about! Any other volunteers? Dr Henry Rzepa, Department of Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 2.1.1, 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 h.rzepa@ic.ac.uk Tue Jan 31 14:55:19 1995 Received: from romeo.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.6.9/930601.1506) id NAA26690; Tue, 31 Jan 1995 13:46:48 -0500 Received: from cscmgb.cc.ic.ac.uk (actually sg1.cc.ic.ac.uk) by romeo.ic.ac.uk with SMTP (PP); Tue, 31 Jan 1995 18:46:02 +0000 Received: from macb.ch by cscmgb.cc.ic.ac.uk (931110.SGI/4.0) id AA05451; Tue, 31 Jan 95 18:45:54 GMT X-Sender: rzepa@155.198.63.8 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 31 Jan 1995 18:45:57 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Rzepa,Henry) Subject: Re: CCL:How about a "Democratic" Chemistry WWW site >Netters, > Concerning the message of Michael Rothwell about a "Democratic" site. > Yes, definetely, why not? But, on the other side, why not having both? >Are they really incompatible options? Why not have some independent >evaluation process AND a site based on popularity? After all, >quality and popularity are not necessarily the same thing. >O. I agree as well. Might I ask whoever writes the Perl/Tcl scripts to do all this to consider making that available, so we could apply this locally to say lecture notes etc! Now that would give power to the students! Not so much voting with their feet as with their eight feet (sorry, six, you can tell I am a chemist!!) Dr Henry Rzepa, Department of Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 2.1.1, 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 KUS%SUEARN2.BITNET@mps.ohio-state.edu Tue Jan 31 15:41:26 1995 Received: from ohstpw.mps.ohio-state.edu for KUS%SUEARN2.BITNET@mps.ohio-state.edu by www.ccl.net (8.6.9/930601.1506) id OAA28154; Tue, 31 Jan 1995 14:44:38 -0500 Received: from SUEARN2.BITNET (MAILER@SUEARN2) by MPS.OHIO-STATE.EDU (PMDF V4.3-10 #9122) id <01HMI0EI4KKW8WWHTA@MPS.OHIO-STATE.EDU>; Tue, 31 Jan 1995 14:44:36 -0500 (EST) Date: Tue, 31 Jan 95 21:55 MSK From: Mikhail Kuzminsky -135-6388 (095) Subject: Fortran 90 standard To: chemistry@ccl.net Message-id: <01HMI0EI6PQQ8WWHTA@MPS.OHIO-STATE.EDU> Content-transfer-encoding: 7BIT Dear CCLers ! I want find some ftp- or WWW-sites containing description of FORTRAN 90 standard. If this information isn't accessible, I'll be very appreciate if somebody will send me the data containing some references to usual articles about FORTRAN 90 . Thanks in advance, Dr. Mikhail Kuzminsky, N.D.Zelinsky Institute of Organic Chemistry, Moscow e-mail :kus@suearn2.bitnet From msennet@watertown-emh1.army.mil Tue Jan 31 15:48:46 1995 Received: from COR3.PICA.ARMY.MIL for msennet@watertown-emh1.army.mil by www.ccl.net (8.6.9/930601.1506) id OAA28419; Tue, 31 Jan 1995 14:56:56 -0500 Received: from WATERTOWN-EMH1.ARMY.MIL by COR3.PICA.ARMY.MIL id aa27348; 31 Jan 95 14:52 EST Date: Tue, 31 Jan 95 14:43:43 EST From: Michael Sennett To: chemistry%ccl.net@PICA.ARMY.MIL Subject: Top 10 Universities? Message-ID: <9501311452.aa27348@COR3.PICA.ARMY.MIL> Dear colleagues, I would appreciate receiving people's opinions as to the top 10 (or so) university groups/sites in the world where atomistic/molecular modeling and simulation of MATERIALS is being carried out. Annotation of the list to include names of principals and primary areas of interest would be helpful. Criteria for judging are: 1. Scientific excellence (reputation, recognition) 2. Number of people involved (bigger is considered better) 3. Facilities available (hardware) Replies will be kept confidential if requested. Thanks, Michael Sennett. US Army Research Laboratory/Materials Directorate email to: msennet%WATERTOWN-EMH1.ARMY.MIL@PICA.ARMY.MIL or: msennet%WATERTOWN-EMH1.ARMY.MIL@MITVMA.MIT.EDU ph. (617) 923-5419 fax 5046 From jomal@dfq.ufrj.br Tue Jan 31 18:41:27 1995 Received: from chopin.iq.ufrj.br for jomal@dfq.ufrj.br by www.ccl.net (8.6.9/930601.1506) id SAA03284; Tue, 31 Jan 1995 18:22:02 -0500 Received: (jomal@localhost) by chopin.iq.ufrj.br (8.6.9/8.3) id VAA18834; Tue, 31 Jan 1995 21:19:06 GMT Date: Tue, 31 Jan 1995 21:19:06 GMT From: "Joao Otavio M.A. Lins / DFQ-IQ-UFRJ" Message-Id: <199501312119.VAA18834@chopin.iq.ufrj.br> To: chemistry@ccl.net Subject: Eletronic Book Stores Cc: q@chopin.iq.ufrj.br Hello all, I know that this question is not the aim of the list, but does anybody knows where I can access eletronic book stores saling chemistry (not just comput./theor.), computer science, physics and mathematics? Please, send all replies to me (to avoid bandwitch) and, if there's enough interest, I'll sumarize to the net. Thanks in advance, Joao O.M.A. Lins Quantum Chemistry Group ______________________________________________________________________ Instituto de Quimica da U.F.R.J. email: jomal@dfq.ufrj.br Centro de Tecnologia, bloco A, sala 412 voice: +55-21-590-9890 Cidade Universitaria fax : +55-21-290-4746 21949-900 - Rio de Janeiro - RJ BRAZIL ______________________________________________________________________ From C1790@SLVAXA.UMSL.EDU Tue Jan 31 19:41:19 1995 Received: from SLVAXA for C1790@SLVAXA.UMSL.EDU by www.ccl.net (8.6.9/930601.1506) id TAA03908; Tue, 31 Jan 1995 19:28:03 -0500 Received: from SLVAXA.UMSL.EDU by SLVAXA.UMSL.EDU (PMDF V4.3-7 #2503) id <01HMI36YE5NKA4LDF6@SLVAXA.UMSL.EDU>; Tue, 31 Jan 1995 16:04:49 CDT Date: Tue, 31 Jan 1995 16:04:49 -0500 (CDT) From: BILL WELSH Subject: molecular mechanics parameters for boron To: chemistry@ccl.net Message-id: <01HMI36YFRJ6A4LDF6@SLVAXA.UMSL.EDU> X-VMS-To: in%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Fellow Netters, I am looking for molecular-mechanics force-field parameters for boron. I would like to integrate these parameters with the MM2-MM3, Macromodel, Discover CVFF, or Cerius_2, or Sybyl force-fields. Any references to values in the literature are much appreciated. As far as I know, boron parameters are absent in both the Discover CVFF and MM2-MM3 force fields but I don't know about the other force fields mentioned above. Thanks ... Bill Welsh Dept. of Chemistry Univ. of Missouri-St. Louis From heysrib@cs1.presby.edu Tue Jan 31 20:41:21 1995 Received: from cs1.presby.edu for heysrib@cs1.presby.edu by www.ccl.net (8.6.9/930601.1506) id UAA04408; Tue, 31 Jan 1995 20:05:02 -0500 Received: by cs1.presby.edu (5.4R3.10/140.2) id AA11896; Tue, 31 Jan 1995 20:05:07 -0500 Date: Tue, 31 Jan 1995 20:05:06 -0400 (EST) From: Eric Sribnick Subject: Answer to my question on osmotic pressure To: CCL Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Thanks to everyone who wrote me. This answer is indicative of the kind that I have been receiving (i.e. Nobody as of yet has told me that the solution would not come out of the tube). ---------- Forwarded message ---------- Date: Tue, 31 Jan 1995 18:51:05 -0600 (CST) From:PEARLMAN@VAX.PHR.UTEXAS.EDU To: heysrib@cs1.presby.edu Subject: A question on osmotic pressure Hi -- > If the tube part was cut down lower than the point where osmotic > pressure pushes the water up to, would water come out of the end > of the tube? YES!! I've done this as a demonstration on several occasions. You can actually get the solution to "shoot" out of the end of tube! Of course, if you allow the solution to fall back into the beaker, then the process grinds to a halt fairly quickly (as the concentrations on both sides of the membrane become almost equal). But if you direct the flow from the tube away from the beaker and lower the thistle tube as necessary, you can almost empty the beaker. Have fun. -- Bob Pearlman