From states@ibc.wustl.edu Mon Jan 31 00:45:49 1994 Received: from wugate.wustl.edu for states@ibc.wustl.edu by www.ccl.net (8.6.4/930601.1506) id AAA01820; Mon, 31 Jan 1994 00:24:45 -0500 Received: by wugate.wustl.edu (5.67b+/WUSTL-0.3) with SMTP id AA02527; Sun, 30 Jan 1994 23:24:32 -0600 Received: by ibc.WUStL.EDU (5.0/SMI-SVR4) id AA12427; Sun, 30 Jan 1994 23:24:31 +0600 Date: Sun, 30 Jan 1994 23:24:31 +0600 From: states@ibc.wustl.edu (David J. States) Message-Id: <9401310524.AA12427@ibc.WUStL.EDU> To: chemistry@ccl.net Subject: Re: Color Plates in Electronic Journals Cc: seibelgl@sb.com X-Sun-Charset: US-ASCII Content-Length: 2579 |> I believe that there are no *technical* barriers to fully electronic |> scientific journals today. The barriers are largely political. If the |> text and graphics are compressed with the best currently available (not |> to mention free) software, then conventional networking, storage, and |> display hardware is adequate for the task. Much of it is already in |> place. |> |> The profusion of journal titles, many of which are egregiously |> overpriced, has forced us into a situation where something has to |> give. What gives today is usually our access to the scientific |> literature. |> |> George Seibel, SmithKline Beecham |> seibelgl@sb.com Whether technical or sociological, there are still some issues to be dealt with: 1) stability - the published record is accessible for decades through a system of libraries and other collections around the world. The average gopher site has a half-life of months. Digital standards also come and go with surprising rapidity. Want to display a decade old WordStar or Wang Labs document anyone? nroff/troff is an extra cost option on SGI workstations and not accessible at all to most Mac/PC users. Libraries need to come up to speed as repositories of the digital record. 2) review and certification - everyone knows what an article in JACS or J. Mol. Biol. connotes. An article retrieved from usenet or a gopher site may be anything from a high quality research report by a distinguished faculty member to the ravings of an irate undergraduate. Academic societies are in an excellent position to play a valuable role by providing a review function and certifying the quality of information that they distribute. 3) access and standards - given appropriate language skills and access to a library, anyone can read a hardcopy journal. Digital standards still have a ways to go. PostScript, in particular, is a very non-standard standard. LaTex is free to those with the time and expertise to install it on their systems, and completely inaccessible to those who do not. Bottom line: The publishing houses are tied into a high cost, personnel intensive method of operation. The expense of supporting this through publication and subscription fees is an unnecessary drain on available scientific funds. Academic societies should immediately renegotiate their copyright agreements and initiate steps toward doing their own electronic distribution. With time and the need, library support and standardization will develop. David States Institute for Biomedical Computing / Washington University in St. Louis From h.rzepa@ic.ac.uk Mon Jan 31 04:46:02 1994 Received: from punch.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.6.4/930601.1506) id EAA03075; Mon, 31 Jan 1994 04:27:19 -0500 Received: from sg1.cc.ic.ac.uk by punch.ic.ac.uk with SMTP (PP) id <25943-0@punch.ic.ac.uk>; Mon, 31 Jan 1994 09:23:51 +0000 Received: from macb.ch by cscmgb.cc.ic.ac.uk (920330.SGI/4.0) id AA22074; Mon, 31 Jan 94 09:26:31 GMT Message-Id: <9401310926.AA22074@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, 31 Jan 1994 09:26:51 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Henry Rzepa) (Henry Rzepa) Subject: Colour plates in Journals a) We suffered a full /tmp disk recently, and about 40 messages of mine evaporated! I think that Rainer Stumpe's posting was one of those! b) Given that almost all colour images are printed on relatively inexpensive printers before being sent to journals, I hardly think that resolution is the issue here. c) Size of our images is between 100k and 300k. Actually, even a modem can handle that if you are a little patient. But the issue surely is whether networks of the future will be able to handle this. ATM at 34 Mbits/sec cetainly can, in future Gbyte networks are being mooted. It may be 5 years before the majority of chemists have access to such networks, but we should all be including such kit in our current funding applications to ensure it does happen (or talking to research directors etc etc). For example, we are getting an ATM card (about $4) in an Indy workstation, + a slot in an ATM switch (about $7). so this is not big money! Granted the national network cost about $30 million to set up, but that is also peanuts compared to some scientific disciplines!! Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 2.01, Tel:+44 71 225 8339, Fax:+44 71 589 3869. From June '94: (44) 171 584 5774, Fax: (44) 171 584 5804 http://www.ch.ic.ac.uk/rzepa.html From h.rzepa@ic.ac.uk Mon Jan 31 04:49:42 1994 Received: from punch.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.6.4/930601.1506) id EAA03040; Mon, 31 Jan 1994 04:08:25 -0500 Received: from sg1.cc.ic.ac.uk by punch.ic.ac.uk with SMTP (PP) id <25471-0@punch.ic.ac.uk>; Mon, 31 Jan 1994 09:05:12 +0000 Received: from macb.ch by cscmgb.cc.ic.ac.uk (920330.SGI/4.0) id AA21265; Mon, 31 Jan 94 09:07:50 GMT Message-Id: <9401310907.AA21265@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, 31 Jan 1994 09:08:09 +0000 To: CHEMISTRY@ccl.net From: "M. A. ROBB CHEMISTRY DEPT. KING'S COLLEGE LONDON" (by way of rzepa@ic.ac.uk \(Henry Rzepa\)) Subject: Conference on Theoretical Models of Chemical Reactivity European Science Foundation Research Conference on ***************************************************************************** Theoretical Models of Chemical Reactivity: Modelling Photochemical Reactivity ***************************************************************************** San Feliu de Guixols (near Barcelona) Spain 8-13 September 1994 Chairman M.A. Robb (London) Vice-chairmam F. Bernardi (Bologna) Advisory Committee P-O. Lowdin (Uppsala), J. Bertran (Barcelona), P.v R Schleyer (Erlangen,WATOC) Scope of the meeting This is the second meeting in the series Theoretical Models of Chemical Reactivity. The objective of the series is to provide a 'survey' of current applications of modern theoretical and computational methods to different aspects of chemical reactivity. The first meeting was held in the same location 2 years ago on the subject Modelling Organic Reactivity in Solution. This second conference is centred on the problem of modelling photochemical reactions. The meeting brings together experimentalists and theoreticians to discuss the ways in which experimental and computational tools can be integrated to study important photochemical processes. Several facets of this problem will be discussed in the light of the participants experience and recent results ranging from small molecule studies through to photobiology. The understanding of the intimate mechanism of photochemical reactions is a topic of great current scientific interest. New computational and experimental methods have recently been applied to many photochemical problems and are leading to accurate mechanistic information. On the one hand the theoretical chemist is now providing detailed potential energy surfaces for the excited states including the location of intermediates and conical intersections. These surfaces may be used to provide realistic simulations of the excited state dynamics. On the other hand, new experiments are now generating detailed information about the course of photochemical reactions. It has recently been possible to gain insight in the nature of the photochemically active excited state and time-evolution of organic species. These experiments are carried out in a variety of conditions ranging from solution to matrix isolation and cool jet. Biological molecules are also being investigated with modern time-resolved spectroscopic techniques. As a consequence, a wealth of new experimental data is being generated that needs to be complemented with a mechanistic interpretation. The meeting will be of interest to the theoretician who is interested in photochemical problems and the experimentalist who is interested in providing the stimulus for theoretical work or who may be carrying out theoretical work himself. Topics to be included Computation of Excited State Potential Energy Surfaces. Dynamics in the region of Conical Intersections. Computation of Electron-Transfer Processes. Accurate Computation of Excitation Energies. Photochemistry in Biological Systems. Far UV methods, Laser Flash Photolysis, Matrix Isolation Techniques. Time-Resolved Spectroscopic Methods. Applications of modern computational and experimental methods to photochemical reactions in organic (isomerization of Polyenes, Aromatic Systems,a,b-enones, Aza-compounds, electron transfer etc.) and biological (Rhodopsin, Vitamin D, Photoreceptors, etc.) systems. ******************************************************************* A POSTER SESSION AND ROUND TABLE DISCUSSIONS WILL ALSO BE ORGANIZED ******************************************************************* INVITED SPEAKERS INCLUDE J. Michl USA University of Colorado at Bolder W. Leigh CDN Mc Master University Hamilton M. Squillacote USA Auburn University, Alabama A. Warshel USA University of Southern California Los Angeles R. A. Mathies USA University of California Berkeley, California D. Philips GB Imperial College, London M. Merchan E Universitat de Valencia, Valencia K.V. Mikkelsen DK University of Copenhagen R. Wilbrandt DK Ris National Laboratory, Roskilde M. Olivucci I Universita di Bologna F. Zerbetto I Universita di Bologna R. Bonneau F Universite de Bordeaux J-P. Malrieu F Universite Paul Sabatier W.J. Buma NL University of Leiden J. Cornelisse NL Leiden University J.W. Verhoeven NL Universiteit van Amsterdam W. Adam D Universitt Am Hubland Wrzburg K. Schaffner D Max Planck Institute fr Kohlenforschungund Strahlenchemie,Ruhr H. Koppel D Universitt Heidelberg V. Bonacic- Koutecky D Frie Universitat Berlin Further Information ******************** The conference is part of a programme of meetings organized by the European Science Foundation and is also supported by WATOC. The conference fee is estimated to be 3300FF. Some funds are available to assist young researchers and those from less favoured regions of Europe. Application forms and further information from Caroline Grimont, European Science Foundation, 1 Quai Lezay-Marnesia, 67080 Strasbourg France, telephone +33-88767135 FAX +33-88366987 informal enquiries to Professor M. A. Robb, Chemistry Department, King's College London, Strand, London WC2R 2LS, UK, telephone +44-71-873-2098 FAX +44-71-873-2810, e-mail UDCA700@bay.cc.kcl.ac.uk From keith@ezrz1.vmsmail.ethz.ch Mon Jan 31 07:46:30 1994 Received: from bernina.ethz.ch for keith@ezrz1.vmsmail.ethz.ch by www.ccl.net (8.6.4/930601.1506) id GAA04107; Mon, 31 Jan 1994 06:48:27 -0500 Message-Id: <199401311148.GAA04107@www.ccl.net> Received: from EZRZ1.vmsmail.ethz.ch by bernina.ethz.ch id <10876-0@bernina.ethz.ch>; Mon, 31 Jan 1994 12:48:20 +0100 X-Vms-To: ETHZ::"CHEMISTRY@ccl.net" To: CHEMISTRY@ccl.net From: keith@ezrz1.vmsmail.ethz.ch (KEITH E. SIMONS) Subject: IUPAC to display of structure Date: Mon, 31 Jan 1994 12:48:20 +0100 In response to J. Eric Slone's enquiry concerning programs to graphically display IUPAC names for the PC I have a possible source. When I was an undergraduate student at the University of Hull, UK, I worked on a part of such a program. At the time (5 years ago) the program could parse and correct IUPAC names and then display them for many cases. As far as I know the project is still on-going but I have no idea as to general availability of the program. I suggest you contact, Dr. J.D. Rayner, Dept. of Computer Science, The University of Hull, Hull, HU6 7RX UK. His e-mail address *MAY* be, J.D.Rayner@computer-science.hull.ac.uk Help this helps, Keith Simons, Lab. Techn. Chemie. ETH-Zentrum CH-8092 Zurich Switzerland From ivar@chem.ut.ee Mon Jan 31 10:50:49 1994 Received: from mega.chem.ut.ee for ivar@chem.ut.ee by www.ccl.net (8.6.4/930601.1506) id KAA06045; Mon, 31 Jan 1994 10:11:56 -0500 Received: by mega.chem.ut.ee (Smail3.1.28.1 #1) id m0pR0IJ-00000bC; Mon, 31 Jan 94 17:12 EET Message-Id: From: ivar@chem.ut.ee (Ivar Koppel) Subject: mopac7 by ftp To: chemistry@ccl.net Date: Mon, 31 Jan 1994 17:12:06 +0200 (EET) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 151 Dear netters: Has anybody seen MOPAC 7.0 on some anonymous ftp site? (This should be public domain program) Thanks, Ivar (ivar@chem.ut.ee) From SEMUS_S@fisons.com Mon Jan 31 12:45:59 1994 Received: from relay1.UU.NET for SEMUS_S@fisons.com by www.ccl.net (8.6.4/930601.1506) id MAA07540; Mon, 31 Jan 1994 12:09:17 -0500 From: Received: from CASPER.FISONS.COM by relay1.UU.NET with SMTP (5.61/UUNET-internet-primary) id AAwbgc05325; Mon, 31 Jan 94 11:40:45 -0500 Date: Mon, 31 Jan 1994 11:42:20 -0500 (EST) To: chemistry@ccl.net Message-Id: <940131114220.2063d2@fisons.com> Subject: Macros for DGEOM pdb output files I am fighting a losing battle to read in DGEOM pdb output files into either SYBYL or InsightII. I wondered if some kind soul could help me out with a macrofor either of these programs that would enable me to overcome this problem. Thanks in advance. Simon F. Semus SEMUS_S@ casper.fisons.com From feng@lisboa.ks.uiuc.edu Mon Jan 31 15:46:00 1994 Received: from lisboa.ks.uiuc.edu for feng@lisboa.ks.uiuc.edu by www.ccl.net (8.6.4/930601.1506) id OAA09091; Mon, 31 Jan 1994 14:59:42 -0500 Received: from kiev by lisboa.ks.uiuc.edu (NX5.67d/NX3.0M) id AA05539; Mon, 31 Jan 94 13:59:38 -0600 From: Zhou Feng Message-Id: <9401311959.AA05539@lisboa.ks.uiuc.edu> Received: by kiev.ks.uiuc.edu (NX5.67d/NX3.0X) id AA04553; Mon, 31 Jan 94 13:59:37 -0600 Date: Mon, 31 Jan 94 13:59:37 -0600 Received: by NeXT.Mailer (1.100) Received: by NeXT Mailer (1.100) To: CHEMISTRY@ccl.net Subject: chicago computational chemistry club Reply-To: feng@lisboa.ks.uiuc.edu Hello: I wonder whether anybody could tell me when and where does the chicago computational chemistry club meet? I recall they meet every Fourth Wendesday evening? But I am not sure. Is there a way to get there schedule for the topics? Thanks for any information. Feng --- Feng Zhou +-------------------------------------------------------------------- |Theoretical Biophysics feng@lisboa.ks.uiuc.edu |University of Illinois Tel: (217)-244-1612 |3121 Beckman Institute Fax: (217)-244-6078 |405 N Mathews, Urbana, IL61801 NeXTmail Ok +-------------------------------------------------------------------- From proctor!mvl.pg.com!LAIDIG_WD@ms.uky.edu Mon Jan 31 15:58:08 1994 Received: from mozart.ms.uky.edu for proctor!mvl.pg.com!LAIDIG_WD@ms.uky.edu by www.ccl.net (8.6.4/930601.1506) id PAA09158; Mon, 31 Jan 1994 15:11:31 -0500 From: Received: from s.ms.uky.edu by mozart.ms.uky.edu id ad08980; 31 Jan 94 13:57 EST Received: by mvl.pg.com (UUPC/extended 1.11q); Mon, 31 Jan 1994 13:53:03 est Sender: Postmaster Message-ID: <2d4d538f.proctor@mvl.pg.com> Date: 31 Jan 94 13:14:00 EDT To: chemistry@ccl.net To: procter!LAIDIG_WD@ms.uky.edu Subject: Male/female ratio of computational chemists ---------------------------- Forwarded with Changes --------------------------- From: ferenc@rchsg8.chemie.uni-regensburg.de at INTERNET Date: 1/25/94 5:59PM To: LAIDIG/WD at MVL100 *To: CHEMISTRY@ccl.net at INTERNET Subject: solid state physics ------------------------------------------------------------------------------- Dear netters, I was asked by my management if I had any hard numbers on the male/female ratio of computational chemists. I do not need guesses, but any data such as percentages from professional society memberships, etc. would be greatly appreciated. Also, the subscriber ratio to this mail list would also be useful. Please respond directly to me and I will summerize if I get any responses. Thanks in advance, Bill Laidig From kate_holloway@merck.com Mon Jan 31 15:59:46 1994 Received: from merck.com for kate_holloway@merck.com by www.ccl.net (8.6.4/930601.1506) id PAA09453; Mon, 31 Jan 1994 15:39:11 -0500 From: Message-Id: <199401312039.PAA09453@www.ccl.net> Received: by igw.merck.com with rsmtp; Mon, 31 Jan 1994 15:42:42 EST Date: 31 Jan 1994 15:09:58 U Subject: CAMD symposium (San Diego) To: "chemistry @ccl.net" Subject: CAMD symposium (San Diego) ------------------------------------------ Listed below is the program for the "Applications of Computer-Aided Molecular Design: Agrochemicals, Materials, and Pharmaceuticals" symposium which will be held at the Spring ACS National Meeting in San Diego, March 13-17, 1994. The symposium is aimed at describing practical applications of molecular modeling techniques, i.e. what products have been designed using CAMD? We hope to see you there. M. K. Holloway, C. H. Reynolds, H. Cox (organizers) Monday Afternoon, March 14 Pharmaceuticals M. K. Holloway, Presiding De Novo Design: Ligand Construction and Prediction of Affinity, Garland M. Marshall, Washington University. De Novo Design of Highly Diverse Structures Complementary to Enzyme Binding Sites: Applications to Thermolysin, Regine S. Bohacek, Ciba-Geigy. Novel Methods for De Novo Drug Design. Mark A. Murcko, Vertex. On Beyond CAVEAT: Development of CLASS and the Databases TRIAD and ILIAD, Paul A. Bartlett, UC Berkeley. Application of Novel Structural Representations to Computer-Aided Molecular Design, Gerald M. Maggiora, Upjohn. Computer Aided Design of New Drugs Based on Retrometabolic Concepts, Nicholas S. Bodor, University of Florida. Molecular Dynamics Simulations of Biomembranes: An Aid in Understanding Membrane Permeation by Drugs, Terry R. Stouch, Bristol-Myers Squibb. Computer-Aided Design of Rhinovirus Screening Panel by Molecular Response and Genetic Algorithms, Edward P. Jaeger, Sterling Monday evening, March 14 Sci-Mix poster session A Sequence-Coupling Approach to Predicting HIV Protease Cleavage Sites in Proteins, K. C. Chou, Upjohn. RMS Analysis of Conformation Space: Application to Two Peptide Antagonists of Endothelin, Judith C. Hempel, BioSym. Developing 3-D QSAR Models Using APEX-3D: Methodology and Applications, Erich R. Vorpagel, BioSym. The Application of Rapid Combined Electrostatic and Steric Molecular Similarity Calculations in Drug Design, David M. Ricketts, BioSym. Exhaustive Search for Molecular Linkers in Structure-Based Drug Design, Peter W. Rose, Agouron. Replacement of the Phosphate Linkage in Oligodeoxynucleotides by an Amide Linkage: A Molecular Mechanics and Dynamics Study, Romain M. Wolf, Ciba-Geigy, Basel. Estimation of Molecular Lipophilicity: Treatment of Flexible Heterocycles, Vellarkad N. Viswanadhan, Gensia An AM1 Examination of Captopril and its Demethylated Analogue, Brian T. Luke, IBM. Energetic Trends in Template-Host Interactions: Computer Simulations of Template Binding Within Zeolitic Structures, D. W. Lewis, The Royal Institution of G.B. Why the Siloxanes are Different?, S. Grigoras, Dow Corning Computational Studies of Methanol Adsorption in Zeolites, J. D. Gale, Imperial College, London Molecular Modeling of Poly(acrylic acid), PAA, and Poly(methyl acrylic acid), PMA, M. R. Ravi, Univ. of Illinois at Chicago A Genetic Algorithm Framework for Computer-Aided Molecular Design, V. Venkatasubramanian, Purdue Mechanistic Study of Nitriding Process on Fe(100) and Ni(100) Surfaces, H. Cheng, Air Products & Chemicals Hydrogen Adsorption and Dissociation on Pd and Cu Surfaces, T. Klitsner, Sandia Design and Synthesis of 5,6-Dihydro-4H-1,3,4-Oxadiazines as Potential Octopaminergic Insecticides, Mark A. Dekeyser, Uniroyal Optimal Experimental Designs for (Possibly) Censored Data, D.M. Borth, Uniroyal Tuesday Morning, March 15 Pharmaceuticals M. K. Holloway, Presiding Protein Structure Prediction: Implications for Drug Design, Fred E. Cohen, UCSF Structure-Based Design of HIV-1 Protease Inhibitors Employing a Simple Method for Predicting Activity, M. Katharine Holloway, Merck. De Novo Design of Potent Nonpeptide Cyclic Ureas as HIV Protease Inhibitors, Patrick Y.S. Lam, DuPont-Merck. Molecular Modeling of Amiloride Analogs, Carol A Venanzi, NJIT. A Molecular Modeling and Molecular Biology Investigation of the Alpha 1 Subtypes: The Design of Selective Inhibitors, Frank K. Brown, Glaxo. A Combined Synthetic and Computational Approach Towards the Design of Novel Pyrrolidine Substance P Inhibitors, James P. Rizzi, Pfizer. Molecular Modeling and QSAR Studies in Pursuit of Highly Potent Substituted Octanoamide Angiotensin II Receptor Antagonists, Donald B. Boyd, Lilly. Tuesday Afternoon, March 15 Materials C. H. Reynolds, Presiding Molecular Dynamics Simulations of Carbyne Network Polymers, K. Merz, Jr., Pennsylvania State Univ. Design of Molecular Conductors and Superconductors, R. C. Haddon, AT&T Bell Labs Molecular Simulation and Design of Photoconductors, P. M. Kazmaier, Xerox Applications of Atomistic Simulations to Design of Materials, W. A.Goddard, California Institute of Tech. Computer Simulation of Polyelectrolyte Adsorption on Mineral Surfaces, S. J. Fitzwater, Rohm and Haas Computer Aided Design of Polymers for Gas Separation Membranes, S. H. Jacobson, Hoechst Celanese A Comparison of PM3, Local Density Functional Theory, and Experiment: The Geometry and Dipole Moments of Aromatic Heterocyclics, J. M. McKelvey, Eastman Kodak Computational Analysis of Azine-N-Oxides as Candidate Energetic Materials,J. P. Ritchie, Los Alamos Wednesday Afternoon, March 16 Agrochemicals H. Cox, Presiding Molecular and Brownian Dynamics of Proteins, J. Andrew McCammon, Univ. of Houston Semi-Empirical Quantum Chemical Probes of Mechanism of Chorismate Mutase, Stephen B. Bowlus, Sandoz Rational Design of Novel Ergosterol Biosynthesis Inhibitor Fungicides, Charles H. Reynolds, Rohm & Haas Insect Aggregation Pheromone Response Synergized by "Host-type" Volatiles: Molecular Modeling Evidence for an Allosteric Mechanism in Carpophilus Hemipterus (Coleoptera), Richard J. Petroski, USDA, Peoria Combined Use of Linear and Nonlinear Multivariate Analyses in SAR Studies: Application to Chemoreception, D. Domine, CTIS, Lyon Predicting Activity of Protoporphyrinogen Oxidase Inhibitors by Computer-aided Molecular Modeling, Stephen O. Duke (USDA, MS) Thursday Morning, March 17 Agrochemicals H. Cox, Presiding The Use of QSAR in the Design of Agrochemicals, Corwin Hansch, Pomona College Experimental Design in Organic Synthesis, Lawrence H. Brannigan, Monsanto Tautomeric Equilibria of Bioactive Compounds Determined from Partition Measurements, A.J. Leo , Pomona College The Design of Insecticidal Uncouplers, David M. Gange, American Cyanamid The Use of Predictive Toxicology in the Optimal Design of New Chemicals, Vijay K. Gombar, Health Designs Comparison of in vivo and in vitro Toxicity Tests Co-inertia Analysis, J. Devillers, CTIS, Lyon QSAR and Computational Chemistry: Pollution Prevention and Risk Assessment of Industrial Chemicals, Robert L. Lipnick, EPA From apa@adfa.oz.au Mon Jan 31 16:46:01 1994 Received: from sserve.cc.adfa.oz.au for apa@adfa.oz.au by www.ccl.net (8.6.4/930601.1506) id QAA10200; Mon, 31 Jan 1994 16:45:02 -0500 Received: from [131.236.60.11] (apamac.ch.adfa.oz.au) by sserve.cc.adfa.oz.au (5.67a/1.34) id AA01634; Tue, 1 Feb 1994 08:44:57 +1100 Date: Tue, 1 Feb 1994 08:44:57 +1100 Message-Id: <199401312144.AA01634@sserve.cc.adfa.oz.au> X-Sender: apa@pop.cc.adfa.oz.au Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: apa@adfa.oz.au (Alan Arnold) Subject: Program for Point Group of a molecule? Wanted for teaching in a few months: A program which will determine the point group of molecule, given its component atomic types, connectivies and positions? Can be on Mac, PC or Unix platforms. Source code for algorithm/s preferred but not essential, a lovely graphical interface woulkd be a bonus :-) I'll summarise responses for the list..... ---- Alan Arnold | e-mail: apa@adfa.oz.au Chem. Department,Univ. College (UNSW) | voice : +61 6 268 8080 Australian Defence Force Academy | fax : +61 6 268 8002 CANBERRA ACT 2601 Australia | From 100012.1163@CompuServe.COM Mon Jan 31 16:47:49 1994 Received: from dub-img-1.compuserve.com for 100012.1163@CompuServe.COM by www.ccl.net (8.6.4/930601.1506) id PAA09511; Mon, 31 Jan 1994 15:48:35 -0500 Received: from localhost by dub-img-1.compuserve.com (8.6.4/5.930129sam) id PAA20166; Mon, 31 Jan 1994 15:48:04 -0500 Date: 31 Jan 94 15:18:26 EST From: "Rainer Stumpe 100012,1163" <100012.1163@CompuServe.COM> To: Subject: electronic publishing Message-ID: <940131201825_100012.1163_BHB54-2@CompuServe.COM> To: >internet:chemistry@ccl.net From 100012.1163@compuserve.com Rainer Stumpe Subj: Re: Color Plates in Electronic Journals Dear Fellow Netters, George Seibel wrote: > I believe that there are no *technical* barriers to fully > electronic scientific journals today. The barriers are > largely political. If the text and graphics are compressed > with the best currently available (not to mention free) > software, then conventional networking, storage, and display > hardware is adequate for the task. Much of it is already in > place. I imagine a technology, where I can sit at my desktop, log to the library and start browsing the journals on display (the library would have thousands of journals available). That library would also store my interest profile and make me aware of publications and articles of my interest. Hypertext links would allow me to access previous volumes at the click with my mouse, if I wanted to. The journals I would browse had true- color images, would provide video sequences when time dependent phenomena need to be visualized, and audio signals where appropriate. THAT TECHNOLOGY IS THERE, TOO. I do not think I would browse and read a journal if I had to retrieve, decompress and files to reassemble an article; I would rather resort to the print version. While the technology is there - as there are freeware programs mentioned by Dr. Seibel - I wonder how widespread it is. Maybe I can use it later this year in a pilot project Springer-Verlag is setting up. But can you? What would happen, if I switched all my journals to that new technology? Wouldn't they just disappear from lack of submission (the ambitious e-journal Current Clinical Trials apparently is suffering from technologically negligent authors). Am I correctly assuming, scientists publish to be read and cited? Or do they publish to support advanced technology? Well, we at Springer-Verlag are participating in technologically highly advanced projects. When and as soon as authors and readers are ready to use an electronic library, you will see our products - everywhere in the world. And nobody will miss the printed issue. For the time being, I would publish an e-journal plus the synopsis in print. Thus, those with access to the technology would have the full benefit of advanced information technology, while authors and less fortunate readers would not miss an important publication or citation. Does anyone have a suggestion for such a journal? Multimedia should not be a playful addition, but must add to the information value. Sincerely yours Dr. Rainer Stumpe Sciences Editorial Springer-Verlag Tiergartenstr. 17 D-69121 Heidelberg Phone: +49-(0)6221-487 310 Fax: +49-(0)6221-487 366 Internet: Stumpe@spint.compuserve.com From sakuta@molout.tutkie.tut.ac.jp Mon Jan 31 21:46:05 1994 Received: from tutkie.tutkie.tut.ac.jp for sakuta@molout.tutkie.tut.ac.jp by www.ccl.net (8.6.4/930601.1506) id VAA12500; Mon, 31 Jan 1994 21:25:52 -0500 Received: from molout.tutkie.tut.ac.jp by tutkie.tutkie.tut.ac.jp (5.67+1.6W/6.4J.6) id AA22857; Tue, 1 Feb 94 11:24:30 JST Received: by molout.tutkie.tut.ac.jp (4.30/6.4J.6) id AA21217; Tue, 1 Feb 94 11:26:11 jst Date: Tue, 1 Feb 94 11:26:11 jst From: sakuta@molout.tutkie.tut.ac.jp (Makoto Sakuta) Message-Id: <9402010226.AA21217@molout.tutkie.tut.ac.jp> To: chemistry@ccl.net Subject: Please tell me how to get PLUTO program Could anyone point me whether the academic researchers can get PLUTO program, which displays the crystal structure of the compound, and if can, how to get this program? --------------------------------------- Toyohashi University of Technology Knowlegde-based Information Engineering Makoto Sakuta sakuta@tut.ac.jp From CTARG@Levels.UniSA.Edu.Au Mon Jan 31 22:46:05 1994 Received: from Levels.UniSA.Edu.Au for CTARG@Levels.UniSA.Edu.Au by www.ccl.net (8.6.4/930601.1506) id WAA12860; Mon, 31 Jan 1994 22:36:38 -0500 From: Received: from Levels.UniSA.Edu.Au by Levels.UniSA.Edu.Au (PMDF V4.2-15 #4523) id <01H8DGYWKLYO9BWV4S@Levels.UniSA.Edu.Au>; Tue, 1 Feb 1994 14:06:17 +1030 Date: Tue, 01 Feb 1994 14:06:17 +1030 Subject: Looking for Thomas Wolery. To: CHEMISTRY@ccl.net Message-id: <01H8DGYWLY6Q9BWV4S@Levels.UniSA.Edu.Au> X-Envelope-to: CHEMISTRY@ccl.net X-VMS-To: IN%"CHEMISTRY@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Hi, 1/2/94 Does anybody have the e-mail/fax of Thomas J. Wolery of Lawrence Livermore National Laboratory? THANKS ANDY