From 41GLCM%NPD1@itep.itep.br Thu Sep 22 20:02:50 1994 Received: from fpsp.fapesp.br for 41GLCM%NPD1@itep.itep.br by www.ccl.net (8.6.9/930601.1506) id TAA23517; Thu, 22 Sep 1994 19:13:42 -0400 From: <41GLCM%NPD1@itep.itep.br> Received: from itep.itep.br by fpsp.fapesp.br with PMDF#10108; Thu, 22 Sep 1994 20:09 BSC (-0300 C) Received: from DECNET-MAIL (41GLCM@NPD1) by itep.itep.br (PMDF V4.2-11 #3257) id <01HHF5D010M8000EA0@itep.itep.br>; Thu, 22 Sep 1994 17:13:02 -0300 Date: Thu, 22 Sep 1994 17:13:01 -0300 Subject: Non-linear Optics from MOPAC To: chemistry@ccl.net Message-id: <01HHF5D063VM000EA0@itep.itep.br> X-Envelope-to: chemistry@ccl.net X-VMS-To: ITEP::IN%"chemistry@ccl.net" MIME-version: 1.0 Content-transfer-encoding: 7BIT ========================================================================== Some time ago I sent a message asking for references on any paper which uses non-linear optical properties of organic compounds computed >from MOPAC 7 or 93 using time-dependent formalisms (TDHF or CPHF). semi-empirical calculations. I have received many messages of people interested in the answers, but no replies. After a second and a lot more desperate plea, I finally got a few very interesting replies. Therefore, here goes their summary. I would like to thank very much the people who took the trouble of answering me. As you can see, they also helped all netters. If any of you have more information on the topic, please e-mail me. Gustavo Laureano Coelho de Moura 41glcm@npd1.ufpe.br =========================================================================== From: IN%"mxm@biosym.com" 8-SEP-1994 18:37:28.91 "An investigation of the interrealationships between linear and nonlinear polarizabilites and bond-length alternation in conjugated organic molecules", Christopher B. Gorman and Seth R. Marder, Proc. Natl. Acad. Sci, USA, Vol 90, pp 11297-11301, 1993. ........................................................................... From: IN%"ppk@technetium.mps.ohio-state.edu" "Prakashan Korambath" 8-SEP-1994 19:39:16.28 Dear Gustavo, I forwarded your messge to my dissertation advisor Prof. Henry A Kurtz. Calculation of NLO properties using TDHF method as implemented in MOPAC93 was basically my dissertation work. We haven't published any papers so far, though my work was presented in many conferences. proceedings of last ACS meeting in Washington will contain some references. If you contact my advisor you may get some references. The paper I followed in writing the code is Karna, S.P., and Dupuis, M. (1991) J. Comp. Chem. 12, 487. The same code is implemented in the GAMESS (Iowa State version). I don't work in this field any more. You may be able to get current details from my dissertation advisor Henry Kurtz. We will be publishing our work shortly. kurtzh@memstvx1.memphis.edu Hope this helps. Prakashan Korambath ppk@technetium.mps.ohio-state.edu ............................................................................... From: IN%"hamsa@kelvin.physics.mun.ca" "Hamsa Subramanian" 8-SEP-1994 20:07:12.71 Hai, I saw your mail today. After that i digged my literature collections. I found a paper "The Important role of Heteroaromatics in the Design of Nonlinear Optical Chromophores for Electro-Optic Device Applications" by V. Pushkara Rao, Alex K-Y. Jen and K. Y. Wong. They are using semi-emprical (MNDO) calculations. I am sorry i don't no from what journal it is from. If you think it is useful to you i will mail to you. Reply. hamsa. ......................................................................... From: IN%"hamsa@kelvin.physics.mun.ca" "Hamsa Subramanian" 12-SEP-1994 14:24:12.95 Hai, I saw your mail. I sorry for my delay of this. I found the journal which i took out this paper. It is "POLYMER PREPRINTS" , Volume 35, Number 2, August 1994. (Papers presented at Washington, DC. Metting. This is published by Division of Polymer chemistry, INC. AMERICAN CHEMICAL SOCIETY. The page number of the article is 168. I hope you can get this journal from your library. If not you let me know. Hamsa. .......................................................................... From: IN%"jas@medinah.atc.ucarb.com" 9-SEP-1994 10:59:08.55 Gustavo: Henry Kurtz (at Memphis State) is credited for putting the hyperpolarizability capabilities into MOPAC and I believe he has used it to study NLO properties of organic oligimers. - Jack .............................................................................. From: IN%"ppk@technetium.mps.ohio-state.edu" "Prakashan Korambath" 9-SEP-1994 11:49:58.61 Dear Gustavo, For the copy of my dissertation I guess, you have to request University of Memphis Library. I don't know about their rules. It is around 200 pages which contains reference about every publication I knew about NLO properties at that time. I will request my dissertation advisor to send you a pre-print copy of our work if he is willing. The paper by Shashi P Karna contains all the theoretical aspects of NLO calculation using TDHF procedure. I think you can just refer MOPAC93 program itself in your paper. If you want to know more about NLO by TDHF procedure, then refer to Rodney Bartlett and Hideo Sekino's paper which was referenced in Karna and Dupuis's paper. I only wrote the code I didn't derive any equations. Code is not there in the dissertation because it was too long to be put in my dissertation. As said earlier I don't do any more semi-empirical or ab initio calculations. Now I write programs for calculating rovibrational energies using discrete variable representation (DVR) method in parallel machines like Cray-ymp, Cray-T3D etc., Henry A Kurtz, Chair, Department of Chemistry, University of Memphis, Memphis, TN 38152, USA. kurtzh@memstvx1.memphis.edu My address Department of Chemistry, Ohio State University, Columbus, OH-43210, USA. I will let you know after I hear from my dissertation advisor. Prakashan Korambath. .......................................................................... From: IN%"jstewart@fujitsu.com" 9-SEP-1994 11:52:07.45 Dear Dr de Moura, I read your message regarding NLP TDHF calculations using MOPAC 7/93. I, too, would like to know of any calculations done. However, you should be aware that Dr Karna's work is still only two or three years old, is is Dr Kurtz (who converted Dr Karna's theoretical work into FORTRAN code). Both MOPAC 7 and MOPAC 93 are still only one and a half years old, so even if someone started straight away, the journal papers would be appearing only about now. Having said that, if you do hear of anything, good or bad, please let me know, so I can include the reference in the next MOPAC manual. Jimmy Stewart .......................................................................... From: IN%"pbedwort@juliet.caltech.edu" 13-SEP-1994 21:30:34.34 Look up the name Jean-Luc Bredas. .......................................................................... From: IN%"rmiller@hplato.hpl.hp.com" "Robert Miller" 14-SEP-1994 13:22:33.49 If it helps; Shashi Karna and Paras Paras, located in Depart. Chem, at State U. of New York (Buffalo, NY), reported on CPHF calculations within the INDO approx. for optical non-linearity at the ACS meeting in Wash. D.C. W.A. Parkinson (Depart. Chem./Physics at Southeast Lousiana U. in Hammond, LA) and W.J. Lauderdale (Seiler Research Lab. of USAF Academy, CO) reported on a comparison of semiempirical and ab initio techniques for non-linear optical properties at the same meeting. ............................................................................. From: IN%"rossi@t1.chem.umn.edu" 17-SEP-1994 15:31:58.65 Subj: About NLO Hi Gustavo. If you will receive answers to your ask, please send me the summary. Some month ago I tried to calculate gamma (THG) for C60 and others carbon clusters, by the CPHF method available in MOPAC 93 (before I done cndo/s- SOS calculation on same molecules and I wanted carry out CPHF calculations in order to compare the results and the methods). Unfortunately CPHF (or TDHF) is not able to perform calculations near resonances, that was the thing that I needed. In any case me too, if I correctly remember, I did non found articles about semiempirical methods + CPHF. Dupuis & Karna's paper on J. conmp. chem is only a "technical report" about the method. Now I'm spending some time in USA, but I'm going to come back to Italy very soon. If you will be still in need, I will look at articles I have and mail you references (if there will be something of interest). Please, send any kind of messages at marianna@treebeard.ciam.unibo.it Thank you. Marianna (o o) +------------oOO--(_)--OOo------------+ +------------Buona fortuna------------+ ............................................................................. -=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= Finally, thanking once again all of the above for all the help, I would like, myself, to share with you all the contents of two books I found useful in this respect. .............................................................................. Materials for Nonlinear Optics: Chemical Perspectives Seth R. Marder Galen D. Stucky John E. Sohn (eds.) (Series: ACS Symposium Series, No. 455) ISBN 0-8412-1939-7 LC 90-25768 Catalog No. 318-19397 740 pages. Cloth. (1991) $129.95 ** Description ** This volume exposes the chemistry community to the critical role that chemistry can and must play in nonlinear optics research. In addition, it brings together those researchers who synthesize and characterize materials from a variety of systems, with those who build devices, giving chemists, physicists, and engineers a greater appreciation for the opportunities that lie ahead in understanding and developing nonlinear optical materials. The volume begins with a discussion of polarizability and hyperpolarizability from the view of a chemist. Tutorial chapters dealing with the fundamental structures and properties of second- and third-order nonlinear optical materials, measurement and characterization of these systems, theoretical considerations, application of these systems to devices, and overviews of the current state of affairs in both organic and inorganic nonlinear optical materials follow. ** Contents ** -- Linear and Nonlinear Polarizability: a Primer -- Second-Order Nonlinear Optical Processes in Molecules and Solids -- Third-Order Nonlinear Optical Effects in Molecular and Polymeric Materials -- Nonlinear Optical Properties of Molecules and Materials -- Electronic Hyperpolarizability and Chemical Structure -- Electrooptic Polymer Waveguide Devices: Status and Applications -- Waveguiding and Waveguide Applications of Nonlinear Organic Materials -- Nonlinear Optical Materials: The Great and Near Great -- Donor- and Acceptor-Substituted Organic and Organometallic Compounds: Second-Order Nonlinear Optical Properties -- Use of a Sulfonyl Group in Materials for Nonlinear Optical Materials: A Bifunctional Electron Acceptor -- Organic and Organometallic Compounds: Second-Order Molecular and Macroscopic Optical Nonlinearities -- Chemistry of Anomalous-Dispersion Phase-Matched Second Harmonic Generation -- Applications of Organic Second-Order Nonlinear Optical Materials -- Chromophore-Polymer Assemblies for Nonlinear Optical Materials: Routes to New Thin-Film Frequency-Doubling Materials -- Novel Covalently Functionalized Amorphous v2 Nonlinear Optical Polymer: Synthesis and Characterization -- Second-Order Nonlinear Optical Polyphosphazanes -- Molecular Design for Enhanced Electric Field Orientation of Second-Order Nonlinear Optical Chromophores -- Nonlinear Optical Chromophores in Photocrosslinked Matrices: Synthesis, Poling, and Second-Harmonic Generation -- Thermal Effects on Dopant Orientation in Poled, Doped Polymers: Use of Second Harmonic Generation -- Organic Polymers as Guided Wave Materials -- Observing High Second Harmonic Generation and Control of Molecular Alignment in One Dimension: Cyclobutenediones as a Promising New Acceptor for Nonlinear Optical Materials -- Strategy and Tactics in the Search for New Harmonic-Generating Crystals -- Development of New Nonlinear Optical Crystals in the Borate Series -- What is Materials Chemistry? -- Defect Properties and the Photorefractive Effect in Barium Titanate -- Defect Chemistry of Nonlinear Optical Oxide Crystals -- From Molecular to Supramolecular Nonlinear Optical Properties -- Control of Symmetry and Asymmetry in Hydrogen-Bonded Nitroaniline Materials -- Molecular Orbital Modeling of Monomeric Aggregates in Materials with Potentially Nonlinear Optical Properties -- Strategies for Design of Solids with Polar Arrangement -- Ferroelectric Liquid Crystals Designed For Electronic Nonlinear Optical Applications -- Model Polymers with Distyrylbenzene Segments for Third-Order Nonlinear Optical Properties -- Composites: Novel Materials for Second Harmonic Generation -- Clathrasils: New Materials for Nonlinear Optical Applications -- Inorganic Sol-Gel Glasses as Matrices for Nonlinear Optical Materials -- Intrazeolite Semiconductor Quantum Dots and Quantum Supralattices: New Materials for Nonlinear Optical Applications -- Small Semiconductor Particles: Preparation and Characterization -- Synthetic Approaches to Polymeric Nonlinear Optical Materials Based on Ferrocene Systems -- Transition Metal Acetylides for Nonlinear Optical Properties -- Third-Order Near-Resonance Nonlinearities in Dithiolenes and Rare Earth Metallocenes -- Nonlinear Optical Properties of Substituted Phthalocyanines -- Nonlinear Optical Properties of Substituted Polysilanes and Polygermanes -- Design of New Nonlinear Optic-Active Polymers: Use of Delocalized Polaronic or Bipolaronic Charge States -- New Polymeric Materials with Cubic Optical Nonlinearities: From Ring-Opening Metathesis Polymerization -- Polymers and an Unusual Molecular Crystal with Nonlinear Optical Properties -- Quadratic Electrooptic Effect in Small Molecules -- Third-Order Nonlinear Optical Properties of Organic Materials .............................................................................. Nonlinear Optical Properties of Organic and Polymeric Materials David J. Williams (ed.) (Series: ACS Symposium Series, No. 233) ISBN 0-8412-0802-6 LC 83-15514 Catalog No. 318-08026 252 pages. Cloth. (1983) $39.95 .............................................................................. So long folks, bye now! -=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= Gustavo Laureano Coelho de Moura Departamento de Quimica Fundamental Universidade Federal de Pernambuco Recife, Pernambuco BRASIL e-mail: 41GLCM@npd1.ufpe.br -=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From yurel@stamail1.vut.edu.au Thu Sep 22 22:59:38 1994 Received: from wolf.vut.edu.au for yurel@stamail1.vut.edu.au by www.ccl.net (8.6.9/930601.1506) id WAA25477; Thu, 22 Sep 1994 22:49:54 -0400 Received: from stamail1.vut.edu.au by wolf.vut.edu.au (AIX 3.2/UCB 5.64/4.03) id AA27991; Fri, 23 Sep 1994 12:47:54 -0500 Received: by stamail1.vut.edu.au with Microsoft Mail id <2E832F1B@stamail1.vut.edu.au>; Fri, 23 Sep 94 12:40:11 PDT From: "Yuriev, Elizabeth" To: CCL Subject: Silicon Date: Fri, 23 Sep 94 12:48:00 PDT Message-Id: <2E832F1B@stamail1.vut.edu.au> Encoding: 16 TEXT X-Mailer: Microsoft Mail V3.0 Hi, netters There appeared to be Scandium- and Cesium-lovers on the net. I guess there should be even more of Silicon ones :-). Info I (or rather my sister) need is for ninth grade assignment. Of course, there is a lot of material on this element around, but we look for some new and untrivial stuff. So if know something, please share. Liz Mrs Elizabeth Yuriev Victoria University of Technology Victoria 3000 Australia E-mail:Elizabeth=Yurel@vut.edu.au From mercie@mail.med.cornell.edu Thu Sep 22 23:59:41 1994 Received: from mail.med.cornell.edu for mercie@mail.med.cornell.edu by www.ccl.net (8.6.9/930601.1506) id XAA25951; Thu, 22 Sep 1994 23:50:10 -0400 Received: (from mercie@localhost) by mail.med.cornell.edu (8.6.9/ech1.75) id XAA06611; Thu, 22 Sep 1994 23:50:03 -0400 Date: Thu, 22 Sep 1994 23:50:02 -0400 (EDT) From: Gustavo Mercier To: Robert_Topper cc: CHEMISTRY@ccl.net Subject: Re: CCL:Subject: HS Sci Ed & NEWTON In-Reply-To: <199409221511.AA09606@magnum.cooper.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII KUDOS! Thanks for your info and comments. They are right on target! Gustavo A. Mercier, Jr. M.D.-Ph.D. The New York Hospital - Cornell Univ. Medical College mercie@cumc.cornell.edu From nash@chem.wisc.edu Fri Sep 23 00:59:46 1994 Received: from fozzie.chem.wisc.edu for nash@chem.wisc.edu by www.ccl.net (8.6.9/930601.1506) id AAA26618; Fri, 23 Sep 1994 00:51:52 -0400 Received: by fozzie.chem.wisc.edu; id AA10718; 5.57/42; Thu, 22 Sep 94 23:52:01 -0500 Message-Id: <9409230452.AA10718@fozzie.chem.wisc.edu> X-Sender: nash@fozzie.chem.wisc.edu Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 22 Sep 1994 23:44:51 -0600 To: CHEMISTRY@ccl.net From: nash@chem.wisc.edu (John R. Nash) Subject: the first C in CCL... Cc: CHEMISTRY-REQUEST@ccl.net Hi all, Just an observation. There seems to be a rise in the number of posts that do not deal with COMPUTATIONAL chemistry. I do not want to discourage people from soliciting general chemistry information on the net, but this really isn't the proper forum for it. I don't know of a listserv list offhand, but sci.chem serves the purpose for those with USENET access. Does anyone know if a chemistry (general) mailing list exists? -===-John R. Nash-==-nash@chem.wisc.edu-==-UW-Madison Chem. Dept-===- From thomas@salz.phych.ba-freiberg.de Fri Sep 23 03:59:41 1994 Received: from salz.phych.ba-freiberg.de for thomas@salz.phych.ba-freiberg.de by www.ccl.net (8.6.9/930601.1506) id DAA28023; Fri, 23 Sep 1994 03:38:13 -0400 From: Received: by salz.phych.ba-freiberg.de (AIX 3.2/UCB 5.64/4.03) id AA11410; Fri, 23 Sep 1994 09:34:38 +0200 Message-Id: <9409230734.AA11410@salz.phych.ba-freiberg.de> Subject: Looking for EMail adress To: chemistry@ccl.net Date: Fri, 23 Sep 94 9:34:37 DFT X-Mailer: ELM [version 2.3 PL2] Dear Netters, I am looking for the EMail adress of Prof. Lee D. Hansen at the Dep. of Chem. at the Brigham Young Univ. / Provo, Utah (Search in the whois-Server was without succes) Thanks in Advance Thomas Koennecke Bergakademie Freiberg Germany thomas@salz.phych.ba-freiberg.de From qftjesus@usc.es Fri Sep 23 04:59:41 1994 Received: from uscmail.usc.es for qftjesus@usc.es by www.ccl.net (8.6.9/930601.1506) id EAA28390; Fri, 23 Sep 1994 04:54:59 -0400 Received: by uscmail.usc.es (4.1/1.34) id AA17115; Fri, 23 Sep 94 10:55:59 +0200 Date: Fri, 23 Sep 94 10:55:59 +0200 From: qftjesus@usc.es (Jesus Otero Rodriguez) Message-Id: <9409230855.AA17115@uscmail.usc.es> To: chemistry@ccl.net Subject: POLYRATE Dear netters: I would like to obtain the POLYRATE program. If anybody knows how I could get it, please send me the information. Thanks e-mail: qftjesus@usc.es Departamento de Quimica Fisica Facultad de Quimica Univ. de Santiago 15706 Santiago de Compostela, SPAIN From KUS%SUEARN2.BITNET@mps.ohio-state.edu Fri Sep 23 08:59:50 1994 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 IAA00461; Fri, 23 Sep 1994 08:47:48 -0400 Received: from SUEARN2.BITNET (MAILER@SUEARN2) by MPS.OHIO-STATE.EDU (PMDF V4.2-14 #5888) id <01HHG226ULYO8WXAUX@MPS.OHIO-STATE.EDU>; Fri, 23 Sep 1994 08:47:46 EDT Date: Fri, 23 Sep 94 16:37 MSK From: Mikhail Kuzminsky -135-6388 (095) Subject: Workstations vs vector supercomputers To: CHEMISTRY@ccl.net Message-id: <01HHG226ULYQ8WXAUX@MPS.OHIO-STATE.EDU> Content-transfer-encoding: 7BIT Dear CCLers ! As I know, there was comparison of performance for some good vectorized tasks of HP workstations (mdls 730 and 735) with CONVEX C3810 which have "traditional" vector architecture. The performance of workstations first increased with increasing of size the solving task but then it arrive degradation of the performance while the size of task continue to increase. The reason of this situation is the problem of cache- RAM exchanges. For CONVEX C3810 this degradation is absent (performance go up). But it was private communication. I need the references to articles containing like data for tasks of computer chemistry (quantum chemistry first of all) or at least for some pure mathematical tasks. May somebody help me ? Mikhail Kuzminsky, N.D.Zelinsky Institute of Organic Chemistry, Moscow. e-mail: KUS@SUEARN2.BITNET From JEREMYW@num-alg-grp.co.uk Fri Sep 23 09:04:56 1994 Received: from ben.britain.eu.net for JEREMYW@num-alg-grp.co.uk by www.ccl.net (8.6.9/930601.1506) id IAA29471; Fri, 23 Sep 1994 08:10:59 -0400 Received: from iec.co.uk by ben.britain.eu.net via JANET with NIFTP (PP) id ; Fri, 23 Sep 1994 13:10:33 +0100 Message-Id: <18995.9409231209@nags2.nag.co.uk> Received: from vax.nag.co.uk (nagvax) by nags2.nag.co.uk (4.1/UK-2.1) id AA18995; Fri, 23 Sep 94 13:09:58 BST Date: 23 Sep 94 13:02:00 WET From: JEREMY WALTON Subject: Simulations of liquid drops To: CHEMISTRY >> I'm looking at simulating clusters (no periodic boundary conditions) as >> they change from liquid to gas, preferably at constant pressure. >> I'd appreciate any advice or tips to references We did some work on MD simulations of LJ liquid drops in equilibrium with their vapour. Some of these showed evaporation as T was raised to much less than the boiling point of bulk LJium. S.M. Thompson, K.E. Gubbins, J.P.R.B. Walton, R.A.R. Chantry, J.S. Rowlinson, J. Chem. Phys., 1984, 81, 530. Hope this helps. Please let me know if you need any more here. Cheers, Jeremy -------------------------------------------------------------------------------- | Jeremy Walton nagjpw@vax.oxford.ac.uk | | The Numerical Algorithms Group Ltd, Oxford, UK jeremyw@nag.co.uk | | Tel: +44 865 511245 | | Fax: +44 865 310139 | -------------------------------------------------------------------------------- From ccl Wed Sep 14 14:38:55 1994 Received: for ccl@ccl.net by www.ccl.net (8.6.9/930601.1506) id KAA24917; Wed, 14 Sep 1994 10:38:55 -0400 Date: Wed, 14 Sep 1994 10:38:55 -0400 From: Rob Berry Message-Id: <199409141438.KAA24917@www.ccl.net> To: ccl@ccl.net Subject: This is a test This is a test of the emergency broadcast system. The broadcasters in your area, having been coerced by federal, state, and local gangs of thugs who think that just because they call themselves governments they are somehow entitled to tell us what do at gunpoint, and we're supposed to just roll over and take it... uh, where was I? Oh, yeah. The broadcasters in your area, having been coerced by federal, state, and local authorities, have devised this test to make sure you don't screw up during some big emergency and life complicated for yourself and the poor sots that have to come in and rescue your sorry butt. At any rate, had this been an actually emergency, it's doubtful you'd even be alive right now. You'd be a poor, pathetic mass of quivering protoplasm laying face down in a pool of your own blood. Paints a pretty picture, don't it? Well, that's why we have the emergency broadcast system in the first place, or hadn't you figure that out by now? And it's also why we devised this stinking test, which by the way, is now concluded. From berry Fri Sep 23 13:58:22 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id JAA02288; Fri, 23 Sep 1994 09:58:21 -0400 From: "Robby A. Berry" Message-Id: <199409231358.JAA02288@www.ccl.net> Subject: Test message To: ccl@ccl.net (Computational Chemistry) Date: Fri, 23 Sep 1994 09:58:21 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 645 Status: O [Test message; if you can see this, please contact berry@ccl.net immediately.] This is a test of the emergency broadcast system. The broadcasters in your area, in voluntary cooperation with federal, state and local authorities, have devised this test to keep you informed in the event of an emergency. Had this been an actual emergency, you would be dead right about now. This concludes this test of the emergency broadcast system. Sincerely, Rob Berry -- berry@ccl.net http://www.mps.ohio-state.edu/cgi-bin/hpp?RAB_home.html Resume, PGP public key available via finger, or see my WWW homepage. Disclaimer: I speak for nobody but myself. From gotwals@mcnc.org Fri Sep 23 10:00:35 1994 Received: from robin.mcnc.org.mcnc.org for gotwals@mcnc.org by www.ccl.net (8.6.9/930601.1506) id JAA02062; Fri, 23 Sep 1994 09:51:57 -0400 Received: from [128.109.178.39] by robin.mcnc.org.mcnc.org (8.6.9/MCNC/8-10-92) id JAA12381; Fri, 23 Sep 1994 09:51:44 -0400 for Message-Id: <199409231351.JAA12381@robin.mcnc.org.mcnc.org> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 23 Sep 1994 09:53:47 +0500 To: CHEMISTRY@ccl.net From: gotwals@mcnc.org (Bob Gotwals) Subject: Quantum chem terminology database Friends, Trying to locate a QM terminology database on a gopherserver....stumbled across it recently, can't seem to relocate it. Thanks in advance. From berry Fri Sep 23 13:58:22 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id JAA02288; Fri, 23 Sep 1994 09:58:21 -0400 From: "Robby A. Berry" Message-Id: <199409231358.JAA02288@www.ccl.net> Subject: Test message To: ccl@ccl.net (Computational Chemistry) Date: Fri, 23 Sep 1994 09:58:21 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 645 Status: O [Test message; if you can see this, please contact berry@ccl.net immediately.] This is a test of the emergency broadcast system. The broadcasters in your area, in voluntary cooperation with federal, state and local authorities, have devised this test to keep you informed in the event of an emergency. Had this been an actual emergency, you would be dead right about now. This concludes this test of the emergency broadcast system. Sincerely, Rob Berry -- berry@ccl.net http://www.mps.ohio-state.edu/cgi-bin/hpp?RAB_home.html Resume, PGP public key available via finger, or see my WWW homepage. Disclaimer: I speak for nobody but myself. From berry Fri Sep 23 13:58:22 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id JAA02288; Fri, 23 Sep 1994 09:58:21 -0400 From: "Robby A. Berry" Message-Id: <199409231358.JAA02288@www.ccl.net> Subject: Test message To: ccl@ccl.net (Computational Chemistry) Date: Fri, 23 Sep 1994 09:58:21 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 645 Status: O [Test message; if you can see this, please contact berry@ccl.net immediately.] This is a test of the emergency broadcast system. The broadcasters in your area, in voluntary cooperation with federal, state and local authorities, have devised this test to keep you informed in the event of an emergency. Had this been an actual emergency, you would be dead right about now. This concludes this test of the emergency broadcast system. Sincerely, Rob Berry -- berry@ccl.net http://www.mps.ohio-state.edu/cgi-bin/hpp?RAB_home.html Resume, PGP public key available via finger, or see my WWW homepage. Disclaimer: I speak for nobody but myself. From berry Fri Sep 23 13:58:22 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id JAA02288; Fri, 23 Sep 1994 09:58:21 -0400 From: "Robby A. Berry" Message-Id: <199409231358.JAA02288@www.ccl.net> Subject: Test message To: ccl@ccl.net (Computational Chemistry) Date: Fri, 23 Sep 1994 09:58:21 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 645 Status: O [Test message; if you can see this, please contact berry@ccl.net immediately.] This is a test of the emergency broadcast system. The broadcasters in your area, in voluntary cooperation with federal, state and local authorities, have devised this test to keep you informed in the event of an emergency. Had this been an actual emergency, you would be dead right about now. This concludes this test of the emergency broadcast system. Sincerely, Rob Berry -- berry@ccl.net http://www.mps.ohio-state.edu/cgi-bin/hpp?RAB_home.html Resume, PGP public key available via finger, or see my WWW homepage. Disclaimer: I speak for nobody but myself. From berry Fri Sep 23 13:58:22 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id JAA02288; Fri, 23 Sep 1994 09:58:21 -0400 From: "Robby A. Berry" Message-Id: <199409231358.JAA02288@www.ccl.net> Subject: Test message To: ccl@ccl.net (Computational Chemistry) Date: Fri, 23 Sep 1994 09:58:21 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 645 Status: O [Test message; if you can see this, please contact berry@ccl.net immediately.] This is a test of the emergency broadcast system. The broadcasters in your area, in voluntary cooperation with federal, state and local authorities, have devised this test to keep you informed in the event of an emergency. Had this been an actual emergency, you would be dead right about now. This concludes this test of the emergency broadcast system. Sincerely, Rob Berry -- berry@ccl.net http://www.mps.ohio-state.edu/cgi-bin/hpp?RAB_home.html Resume, PGP public key available via finger, or see my WWW homepage. Disclaimer: I speak for nobody but myself. From berry Fri Sep 23 13:58:22 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id JAA02288; Fri, 23 Sep 1994 09:58:21 -0400 From: "Robby A. Berry" Message-Id: <199409231358.JAA02288@www.ccl.net> Subject: Test message To: ccl@ccl.net (Computational Chemistry) Date: Fri, 23 Sep 1994 09:58:21 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 645 Status: O [Test message; if you can see this, please contact berry@ccl.net immediately.] This is a test of the emergency broadcast system. The broadcasters in your area, in voluntary cooperation with federal, state and local authorities, have devised this test to keep you informed in the event of an emergency. Had this been an actual emergency, you would be dead right about now. This concludes this test of the emergency broadcast system. Sincerely, Rob Berry -- berry@ccl.net http://www.mps.ohio-state.edu/cgi-bin/hpp?RAB_home.html Resume, PGP public key available via finger, or see my WWW homepage. Disclaimer: I speak for nobody but myself. From berry Fri Sep 23 13:58:22 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id JAA02288; Fri, 23 Sep 1994 09:58:21 -0400 From: "Robby A. Berry" Message-Id: <199409231358.JAA02288@www.ccl.net> Subject: Test message To: ccl@ccl.net (Computational Chemistry) Date: Fri, 23 Sep 1994 09:58:21 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 645 Status: O [Test message; if you can see this, please contact berry@ccl.net immediately.] This is a test of the emergency broadcast system. The broadcasters in your area, in voluntary cooperation with federal, state and local authorities, have devised this test to keep you informed in the event of an emergency. Had this been an actual emergency, you would be dead right about now. This concludes this test of the emergency broadcast system. Sincerely, Rob Berry -- berry@ccl.net http://www.mps.ohio-state.edu/cgi-bin/hpp?RAB_home.html Resume, PGP public key available via finger, or see my WWW homepage. Disclaimer: I speak for nobody but myself. From berry Fri Sep 23 13:58:22 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id JAA02288; Fri, 23 Sep 1994 09:58:21 -0400 From: "Robby A. Berry" Message-Id: <199409231358.JAA02288@www.ccl.net> Subject: Test message To: ccl@ccl.net (Computational Chemistry) Date: Fri, 23 Sep 1994 09:58:21 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 645 Status: O [Test message; if you can see this, please contact berry@ccl.net immediately.] This is a test of the emergency broadcast system. The broadcasters in your area, in voluntary cooperation with federal, state and local authorities, have devised this test to keep you informed in the event of an emergency. Had this been an actual emergency, you would be dead right about now. This concludes this test of the emergency broadcast system. Sincerely, Rob Berry -- berry@ccl.net http://www.mps.ohio-state.edu/cgi-bin/hpp?RAB_home.html Resume, PGP public key available via finger, or see my WWW homepage. Disclaimer: I speak for nobody but myself. From berry Fri Sep 23 13:58:22 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id JAA02288; Fri, 23 Sep 1994 09:58:21 -0400 From: "Robby A. Berry" Message-Id: <199409231358.JAA02288@www.ccl.net> Subject: Test message To: ccl@ccl.net (Computational Chemistry) Date: Fri, 23 Sep 1994 09:58:21 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 645 Status: O [Test message; if you can see this, please contact berry@ccl.net immediately.] This is a test of the emergency broadcast system. The broadcasters in your area, in voluntary cooperation with federal, state and local authorities, have devised this test to keep you informed in the event of an emergency. Had this been an actual emergency, you would be dead right about now. This concludes this test of the emergency broadcast system. Sincerely, Rob Berry -- berry@ccl.net http://www.mps.ohio-state.edu/cgi-bin/hpp?RAB_home.html Resume, PGP public key available via finger, or see my WWW homepage. Disclaimer: I speak for nobody but myself. From berry Fri Sep 23 13:58:22 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id JAA02288; Fri, 23 Sep 1994 09:58:21 -0400 From: "Robby A. Berry" Message-Id: <199409231358.JAA02288@www.ccl.net> Subject: Test message To: ccl@ccl.net (Computational Chemistry) Date: Fri, 23 Sep 1994 09:58:21 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 645 Status: O [Test message; if you can see this, please contact berry@ccl.net immediately.] This is a test of the emergency broadcast system. The broadcasters in your area, in voluntary cooperation with federal, state and local authorities, have devised this test to keep you informed in the event of an emergency. Had this been an actual emergency, you would be dead right about now. This concludes this test of the emergency broadcast system. Sincerely, Rob Berry -- berry@ccl.net http://www.mps.ohio-state.edu/cgi-bin/hpp?RAB_home.html Resume, PGP public key available via finger, or see my WWW homepage. Disclaimer: I speak for nobody but myself. From berry Fri Sep 23 13:58:22 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id JAA02288; Fri, 23 Sep 1994 09:58:21 -0400 From: "Robby A. Berry" Message-Id: <199409231358.JAA02288@www.ccl.net> Subject: Test message To: ccl@ccl.net (Computational Chemistry) Date: Fri, 23 Sep 1994 09:58:21 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 645 Status: O [Test message; if you can see this, please contact berry@ccl.net immediately.] This is a test of the emergency broadcast system. The broadcasters in your area, in voluntary cooperation with federal, state and local authorities, have devised this test to keep you informed in the event of an emergency. Had this been an actual emergency, you would be dead right about now. This concludes this test of the emergency broadcast system. Sincerely, Rob Berry -- berry@ccl.net http://www.mps.ohio-state.edu/cgi-bin/hpp?RAB_home.html Resume, PGP public key available via finger, or see my WWW homepage. Disclaimer: I speak for nobody but myself. From berry Fri Sep 23 13:58:22 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id JAA02288; Fri, 23 Sep 1994 09:58:21 -0400 From: "Robby A. Berry" Message-Id: <199409231358.JAA02288@www.ccl.net> Subject: Test message To: ccl@ccl.net (Computational Chemistry) Date: Fri, 23 Sep 1994 09:58:21 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 645 Status: O [Test message; if you can see this, please contact berry@ccl.net immediately.] This is a test of the emergency broadcast system. The broadcasters in your area, in voluntary cooperation with federal, state and local authorities, have devised this test to keep you informed in the event of an emergency. Had this been an actual emergency, you would be dead right about now. This concludes this test of the emergency broadcast system. Sincerely, Rob Berry -- berry@ccl.net http://www.mps.ohio-state.edu/cgi-bin/hpp?RAB_home.html Resume, PGP public key available via finger, or see my WWW homepage. Disclaimer: I speak for nobody but myself. From berry Fri Sep 23 13:58:22 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id JAA02288; Fri, 23 Sep 1994 09:58:21 -0400 From: "Robby A. Berry" Message-Id: <199409231358.JAA02288@www.ccl.net> Subject: Test message To: ccl@ccl.net (Computational Chemistry) Date: Fri, 23 Sep 1994 09:58:21 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 645 Status: O [Test message; if you can see this, please contact berry@ccl.net immediately.] This is a test of the emergency broadcast system. The broadcasters in your area, in voluntary cooperation with federal, state and local authorities, have devised this test to keep you informed in the event of an emergency. Had this been an actual emergency, you would be dead right about now. This concludes this test of the emergency broadcast system. Sincerely, Rob Berry -- berry@ccl.net http://www.mps.ohio-state.edu/cgi-bin/hpp?RAB_home.html Resume, PGP public key available via finger, or see my WWW homepage. Disclaimer: I speak for nobody but myself. From CCLSurv@redvax1.dgsca.unam.mx Wed Jun 1 01:42:55 1994 Received: from redvax1.dgsca.unam.mx for CCLSurv@redvax1.dgsca.unam.mx by www.ccl.net (8.6.4/930601.1506) id BAA29468; Wed, 1 Jun 1994 01:00:35 -0400 From: Message-Id: <199406010500.BAA29468@www.ccl.net> Received: from standard-input by redvax1.dgsca.unam.mx; Tue, 31 May 94 22:54:29 CST Date: Tue, 31 May 94 22:54:29 CST Sender: CCLSurv@redvax1.dgsca.unam.mx To: chemistry@ccl.net Subject: Survey on CCL - Respond please PLEASE RESPOND TO THE FOLLOWING MESSAGE TO CCLSurv@redvax1.dgsca.unam.mx, NOT TO THE LIST!!! Survey on the impact of the Computational Chemistry List THIS IS THE REAL THING, NOT THE TEST ANY MORE. PLEASE TAKE A SHORT TIME TO READ AND ANSWER! This is a survey on the use and impact of the Computational Chemistry List. Please answer the questions below; a short introduction follows. Please respond to CCLSurv@redvax1.dgsca.unam.mx, or if you have a WWW reader which supports forms, you are encouraged to use the Hypertext form: http://www.ccl.net/cgi-bin/survey which makes answering survey questions much easier/faster. The Computational Chemistry List (CCL) has been for many a valuable resource and a venue for a diversity of discussions. The list has grown steadily in subscriber and recipient numbers, interesting and sometimes heated debates have taken place, and consideration has been given recently to previously unexplored issues like the perspectives for fully electronic publications and similar ones. It may be time to ask ourselves what actual impact the CCL has had, is having, and can further have on our lives, our work, the way we use bandwidth, and the like. To that purpose I have proposed to undertake a survey of the List users with the general goal of finding out facts and opinions about electronic services and their impact on our work. I have asked the List coordinator, Jan Labanowski, if this is a valid use of CCL bandwidth and we have agreed to ask a few more questions, relevant to the List's operation and its possible improvement, in order not to bother you with TWO surveys. In this respect, the added goals are to find if the List is useful as is, what and for whom is most and least useful, what should be scratched, and how some possible improvements might work out. My own interest in the results of this survey is more on the side of understanding its workings and their meaning as underpinning for the future of academic communication. The results of the survey will be carefully analyzed, which may take some time, and I intend to publish the results of the analysis (foreseeably in an ACS monograph) as well as post them and make them available for downloading. Some aspects of the survey may be flawed from the beginning, mainly as we will not (foreseeably) get response from people who have not subscribed or have dropped out, for any of a number of reasons. However, much can be learned from your answers! It is important that everybody respond to make the survey statistically sound and not biased by "aggressive minority opinion". Please let us know better just how the CCL is working, if and how much it has changed the way you work, communicate, and teach, and understand what is to be done next. I beg you to answer the questions below as objectively as possible. I will make my best efforts to keep the responses confidential (I plan to share them with Jan WITHOUT RESPONDENT NAMES AND ADDRESSES; if you wish otherwise and say so in your answer message I will oblige). I will understand that you speak for your persons and not for your organizations unless the contrary is explicitly stated. All answers are nonbinding. Now look: the list is international, legal issues may get real tangled, so let us all assume that I will keep faithfully to my best knowledge of ethical and legal standards and we all try to get information that will benefit everybody, OK? If you are impeded to respond to any of the questions because of considerations of liability etc. do tell me so! Again, please address your answers/comments/questions to me and not to the list - lest you really want everybody to hear you! Alejandro Pisanty - CCLSurv@redvax1.dgsca.unam.mx . . . . . . . . . . . . . . . . . . . . . . . . Dr. Alejandro Pisanty, Secretary of the Advisory Council on Computing, UNAM, and Head of the Graduate Division, Faculty of Chemistry, UNAM Universidad Nacional Autonoma de Mexico (UNAM) Ciudad Universitaria, 04510 Mexico DF MEXICO Tel. (+52-5) 622 4181, 616 1649; Fax 550 0904, 616 2010 . . . . . . . . . . . . . . . . . . . . . . . Survey on the use of the Computational Chemistry List (CCL). Please answer with your best estimates! In the pilot run of the survey a "closed form" for answers was suggested. I have preferred to retain the open form because of the WIDE variety of answers possible from all over the world. The survey cannot be made too short because much valuable contents would be lost. If you find that you do not have time enough to answer all the questions, please concentrate on sections I (user characterization), II and III (impact), VI and VII. Section IX provides detailed suggestions for improvement on the list in order to open a discussion on that subject. I. USER CHARACTERIZATION: This part is intended to characterize the respondent. It is important to know ourselves better as a group, and so we can crossreference other responses against particular groups of subscribers. I.1) How long have you been using CCL (few months, a year, more than a year)? Mark X on this line ................................... I.2) What is the character of your organization (e.g., for- profit/commercial, academia, secondary shool, government, military, other non-profit, self-employed consultant, etc.)? I.3) Country where you receive the CCL messages (particularly if through LISTSERV and similar, which may be different from the subscription address): I.4) Type of position (e.g, undergraduate student, graduate student, postdoctoral associate, assistant professor, full professor, lecturer, reader, research scientist, senior research scientist, management, sales associate, consultant, etc.): I.5) Approximate number of employees in your entire organization and its main line of activity (e.g. 2000/college, 1000/pharmaceutical, 20000/petroleum, etc.): I.6) Your field(s) of activity (please be specific: e.g, crystallographer, molecular biologist, quantum chemist, medicinal chemist, etc.): I.7) Is your work mainly theoretical, computational or experimental? Do you develop software? I.8) What computational chemistry methods do you use frequently (ab initio, molecular graphics, molecular mechanics, kinetics simulation, etc.)? What other computational work do you do frequently?: I.9) What computer(s) do you use to read the messages, and how are you connected to the network (e.g. PC via 2400 modem, Mac via 9600 modem, RS/6000 on Ethernet, etc.). What is the range of network access available to you (e.g., e-mail only, ftp, remote logins, gopher, WWW, Usenet, etc.). I.10) What computer(s) and software do you mostly use for your work? I.11) How did you learn about the list (e.g., from a friend, my thesis advisor, a student I supervise, from archie, by searching gopherspace, etc.) I.12) Could you briefly describe your work (say 5-10 lines): II. CCL IMPACT ON YOUR RESEARCH/LEARNING/CAREER: Please be as specific as you can be in answering these questions. The answers will be used to judge if the list is a useful resource and to assess the way media like CCL are changing our ways. II.1) Please tell how, and how many times, the messages on CCL, answers to your CCL queries, or CCL archives helped you in your research. Anecdotes and specific examples are most welcome! List all instances you can remember (e.g., you acquired particular software based on CCL messages twice, you selected computer hardware based on information from CCL, on three occassions you received needed parameters/data, five times you were directed to read particular paper based on CCL information, you changed your approach/method once based on CCL messages, comments on the CCL contributed to the discussion part in two of your papers/reports, etc.): II.2) How many times did you find about a conference via CCL and attended it as a result? II.3) Have you started a collaboration with a subscriber of the list as a result of exchanges on the CCL? II.4) Did you find a position or a candidate for the position using the positions.offered file in CCL archive? Did you seek a position in particular organization/group based on messages posted to the list? II.5) Add any comments about benefits and impacts of the list in your career: III. IMPACT ON TEACHING: Answer these questions if you are teaching or if you are involved in intracompany training. Please be specific and add as many comments as you wish. III.1) What subject/course do you teach, is it an undergraduate/graduate/professional course? III.2) Has the list had any impact on the contents of your courses? (e.g., you used materials/examples/opinions from messages or CCL archives in your course, you revised/created curriculum/syllabus based on CCL material, you suggested a graduate project based on CCL postings, etc.): III.3) Do you encourage your students to subscribe to the list, or forward material from the list to them? IV. YOUR PARTICIPATION IN THE LIST: Please supply the best estimates. We understand that they are approximate. Stories and examples are most welcome! They are becoming the oral history and lore of this trade. IV.1) How many questions have you posted to the list? How many answers or opinions did you post to the whole list? How many answers did you send directly the participants? IV.2) How many answers/opinions did you receive to your personal mailbox instead of list as a result of your question/opinion? Did you ever receive a response with the restriction "for your eyes only"? IV.3) How many people have reprimanded/flamed you for your posting(s) to the list? For what? Have you reprimanded/flamed somebody? For what? IV.4) What is your estimate of the portion of suitable messages, i.e., messages which adhere to the list rules (e.g.: 3/7, 10%)? IV.5) What portion of messages on the list do you find relevant for your own research/teaching/development/administration? Do you forward on occassion messages from CCL to people who are not subscribed? Did you encourage someone to subscribe? IV.6) How do you choose messages to read? What portion of messages do you delete/skip before reading based on the Subject: field? What portion of messages do you delete/skip after reading the first few lines? IV.7) How do you receive messages (e.g., you are subscribed to the list directly, you are subscribed to a local/internal list/newsgroup which receives messages from CCL, you are not subscribed but view archived messages via gopher/WWW)? IV.8) How frequently do you scan CCL messages and when (e.g., as they arrive, more than once a day, once a day in the evening, once a week during the weekend)? How much time on average do you spend reading messages? IV.9) Have you ever searched the CCL archives, and if not why? Did you access CCL archives and in what way (e.g., e-mail, ftp, gopher/WWW)? V. USE OF OTHER RESOURCES Please share all your experiences and use of resources other than CCL. V.1 What other Internet and network resources do you use and how heavily/frequently (e-mail, library catalogues, gopher, WWW, newsgroups, commercial databases, stock prices, commercial news, listservers/electronic-lists, electronic submissions of manuscripts to journals/books/conferences, etc., etc.). How much time do you spend on using the network resources? V.2 How much time do you spend on reading CCL list and CCL archives compared to other network resources? V.3 How do you rate the CCL for usefulness, benefit/effort ratio, etc. in comparison to other online and offline resources? VI. MEMORABLE MOMENTS. VI.1 What do you remember as the most useful/most pleasant/most unpleasant/most obnoxious event on the CCL (and/or other Internet services)? VII. OTHER ISSUES. VII.1 Please comment on the international impact of the list. VII.2 Please comment on the choice of language of the list, its quality, and its level of difficulty. Do you sometimes NOT write because of language difficulties? VII.3 If you are answering you obviously use the list. Can we learn something valuable from those who donīt? VII.4 Do you think the list, WWW etc. could provide for formal scientific/technical publication? (e.g. with formal review procedures and stable archives) VII.5) How do you see a development of networks/network services in the future (say, 10 years)? VIII. PLEASE ADD WHAT WE MISSED See also section IX: how would you improve CCL? VIII.1 What questions/topics should have been included in this survey but were missed? VIII.2 Share any thoughts concerning the CCL list which were not addressed in the survey. IX. HOW WOULD YOU IMPROVE CCL? Some specific proposals have been made to improve CCL. They are listed below. Speak out on your own thoughts; the proposals below are intended as discussion openers, not as a bias. Provide your ideas assuming that resources are not an issue and everything is possible. Try to provide ideas, and methods of implementation, though you need not be too detailed/technical. Please note that some examples given here are very controversial. IX.1) How would you improve the list if it stayed unmoderated? Examples (do not be suggested by them, unless you agree with them 100%). a) Split it into smaller lists: ccl-ab-initio, ccl-semiempirical, ccl- force-fields, ccl-molecular-graphics, ccl-???. To which smaller lists would you subscribe yourself? b) Allow anonymous postings if someone chooses to do so. c) Restrict the scope of messages even further than in the rules. d) Add specific files to the archives (which?). e) Add additional services (which?). f) Each subscriber would provide a list of keywords/regular- expressions and would receive only messages which contain/satisfy the keywords/regular-expressions. g) Allow only 10 messages a day, and queue the messages which are over the limit. IX.2) How would you improve the list if it was moderated? Please, share your ideas. For example (only an example): a) 24hrs/day monitoring of the list by anonymous moderators residing in different time zones, so the messages are essentially approved/rejected in a real time. b) provide a once a day digest of subjects and a mechanism for retrieval of full messages via e-mail, ftp, gopher, www. c) the moderator(s) beside rejecting/approving messages would classify them into topics (e.g., quantum chemistry, molecular mechanics, molecular graphics, QSAR/QSPR, hardware, drug design, [what topics?] and subscribers could choose which topics they want to receive. Which topics would you subscribe to? d) Provide a rotating body of volunteers in their respective fields, who would respond to the simple/trivial questions, forwarded to them by moderators (e.g., would point to a file already residing in CCL archives, or explain that HONDO is an ab initio program). e) Split the list into "introductory" and "advanced" and moderator(s) will assign messages to the appropriate category. IX.3) Should the list be available as Usenet newsgroup? Why? IX.4) Should the list be monitored/censored? Why and by whom? Would you be willing to act as a moderator of the list, how much time you would contribute and under what conditions (remember, your answer is nonbinding, and anonymous)? ============== SURVEY END=============== THANKS FOR YOUR KIND COLLABORATION! (Again: please respond to CCLSurv@redvax1.dgsca.unam.mx, or WWW, NOT TO THE LIST) !!!!!! . . . . . . . . . . . . . . . . . . . . . . . . . . Dr. Alejandro Pisanty, Secretary of the Advisory Council on Computing, UNAM, and Head of the Graduate Division, Faculty of Chemistry, UNAM Universidad Nacional Autonoma de Mexico (UNAM) Ciudad Universitaria, 04510 Mexico DF MEXICO Tel. (+52-5) 622 4181, 616 1649; Fax 550 0904, 616 2010 . . . . . . . . . . . . . . . . . . . . . . . . . From andrey@atp.biochem.su.oz.au Wed Jun 1 19:43:07 1994 Received: from metro.ucc.su.OZ.AU for andrey@atp.biochem.su.oz.au by www.ccl.net (8.6.4/930601.1506) id SAA14039; Wed, 1 Jun 1994 18:52:13 -0400 From: Received: from atp.biochem.su.OZ.AU by metro.ucc.su.OZ.AU with SMTP id AA06085 (5.65c/IDA-1.4.4 for ); Thu, 2 Jun 1994 08:52:02 +1000 Received: from nicepc.biochem.su.oz.au by atp.biochem.su.oz.au (5.0/SMI-SVR4) id AA00127; Thu, 2 Jun 94 08:49:16 EST Message-Id: <9406012249.AA00127@atp.biochem.su.oz.au> Date: Thu Jun 02 08:46:53 1994 To: chemistry@ccl.net Subject: Why I am not using HyperChem Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii X-Mailer: Content-Length: 1161 Dear CCL readers, Due to current interest to HyperChem I decided to add my 0.02c. Last year we had a chance to try HyperChem v 3.0. This programs has good graphics and very good molecular editor/builder. Unfortunately, it is very slow, at least for semiempirical calculations. For example, it takes 35 min. on 486DX2 50MHz with 16 MB of memory to do MNDO 1SCF and gradients for C60 (compare to Sibiq - 10 min.). We send to HyperChem mail list a question 'why it is slow?', and the answer was "HyperChem have not been optimized for speed". The second thing, which surprised us, was that the best geometry optimization method we could choose was conjugated gradients. This method not only 2-10 times more slow then ordinary used in semiempirical calculation qusi-newton methods, but, also, it may has a problem with convergence for a flat potential surface. If someone is looking for program to do demonstration or teaching, HyperChem is, probably, a way to go. I don't think that it is (sorry, was, I am not sure that version 3 is the last version) a right choice to do semiempirical calculations. It is, of course, my personal opinion. Dr. Andrey Bliznyuk. . From MKRISM@tifrvax.tifr.res.in Wed Jun 1 08:43:03 1994 Received: from tifrvax.tifr.res.in for MKRISM@tifrvax.tifr.res.in by www.ccl.net (8.6.4/930601.1506) id IAA03054; Wed, 1 Jun 1994 08:05:26 -0400 From: Received: from tifrvax.tifr.res.in by tifrvax.tifr.res.in (PMDF #12198) id <01HD1B8H3R9C002WVL@tifrvax.tifr.res.in>; Wed, 1 Jun 1994 17:34 +0530 Date: Wed, 1 Jun 1994 17:34 +0530 Subject: Spin-orbit coupling elements for an avoided crossing To: chemistry@ccl.net Message-id: <01HD1B8H3R9C002WVL@tifrvax.tifr.res.in> X-VMS-To: IN%"chemistry@ccl.net" Dear Netters, I would like to enquire if anybody has a program to calculate spin-orbit coupling elements for an avoided crossing of two potential energy curves. I would be grateful if any body could help me in this regard. Thanking you in advance. M.Krishnamrurthy, Tata Institute of Fundamental Reseach, Homi Bhabha Road, Bombay-5 e-mail: MKRISM@tifrvax.tifr.res.in  . From mullier@jh01sg.demon.co.uk Tue Jun 7 06:24:00 1994 Received: from gate.demon.co.uk for mullier@jh01sg.demon.co.uk by www.ccl.net (8.6.4/930601.1506) id FAA17737; Tue, 7 Jun 1994 05:28:45 -0400 Received: from post.demon.co.uk by gate.demon.co.uk id aa07134; 7 Jun 94 10:23 GMT-60:00 Received: from jh01sg.demon.co.uk by post.demon.co.uk id ab15882; 7 Jun 94 10:19 GMT-60:00 Received: by JH01SG (920330.SGI/zeneca.jf.30Nov93) for @gate.demon.co.uk:CHEMISTRY@ccl.net id AA10499; Tue, 7 Jun 94 10:18:24 +0100 From: "Graham W. Mullier" Message-Id: <9406070918.AA10499@JH01SG> Subject: Indys with 8-bit graphics - summary To: CHEMISTRY@ccl.net Date: Tue, 7 Jun 1994 10:18:23 +0000 (BST) Cc: "Graham W. Mullier" X-Mailer: ELM [version 2.4 PL21] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 21770 my original query was: > Dear netters, > > We are thinking of buying an SG Indy with base-level graphics (i.e. 8-bit) > to supplement the other workstations we have. We don't think we need > blistering 3-D graphics performance with this machine because we already have > an Indigo2 Extreme to do the more complex work for us. > > We want to be able to run Sybyl, plus perhaps the CSD graphical interface, > Spartan and Oxford Molecular's Cameleon. With Sybyl we would be using it > mostly for small-molecule stuff plus some molecular spreadsheet work. > > Our problem is that we haven't been able to see a demo machine yet, and hence > we can't decide whether the 8-bit graphics will be good enough for our > purposes. > > SO: do any of you have experience of a base-level Indy? What's the minimum > specification that we should be looking at, in your opinion? and the responses seem to be in favour of using 8-bit graphics, although some people clearly believe that 8-bit is unusable. We did (finally) get a chance to compare an 8-bit Indy with a 24-bit Indy, both running Sybyl. The decision was that, for us, 8-bit graphics would be good enough. Remember that we already have high quality devices (a ps390 with stereo, plus 2 SGs at Elan/Extreme level), so the only requirement is something to replace our tired old Personal Iris 4D/20. And now, those responses in full (well, apart from some trivial editing indicated by [...]): -------------------------------------------------------------- Date: Fri, 20 May 1994 08:13:17 -0400 From: "Jeffrey L. Nauss" Subject: Re: CCL:Is anyone using 8-bit Indys for modelling? To: "Graham W. Mullier" Can't help you with your problem but I would be interested in any responses you may get. We are considering getting an Indy to run Biosym's InsightII. Thanks.... Jeff Nauss **************************************************************************** * UU UU Jeffrey L. Nauss, PhD * * UU UU Director, Molecular Modeling Services * * UU UU Department of Chemistry * * UU UU CCCCCCC University of Cincinnati * * UU UU CCCCCCCC Cincinnati, OH 45221-0172 * * UUUU CC * * CC Telephone: 513-556-0148 Fax: 513-556-9239 * * CC * * CCCCCCCC e-mail: nauss@ucmod2.che.uc.edu * * CCCCCCC Jeffrey.Nauss@UC.Edu * **************************************************************************** -------------------------------------------------------------- Date: Fri, 20 May 94 12:55 GMT From: "ADRIAN STEVENS, DEPT. OF CHEMISTRY, UNI. OF PORTSMOUTH" To: MULLIER Subject: 8-bit Indy Workstation - Yes! Dear Graham Mullier, I noted that you are looking at the Indy workstation with an interest to acquire. You wanted to know about whether other chemists have used this machine to do modelling. As a postgrad for the Uni. of Portsmouth, I am engaged in a modelling study of zeolites. We use an Indy workstation to perform all our molecular modelling and Monte Carlo calcs., etc. We have a 1Gig HDD together with a secondary 1Mb CPU cache. The processor used is a 100MHz R4000 chip. In addition we have set up a 128Mb swap space to compliment the 64Mb RAM. We have NOT chosen the 24bit graphics, instead we stayed with the standard 8bit supplied. This setup is used to run the Biosym software InsightII with some other extras It has remained an excellent machine throughout all the systems investigated and can quite happily model the very vast 4000+ atom systems of zeolites. The graphics speed and quality is more than adequate for the requirements and does not present any refresh slowdown. It is my personal oppinion - and treat it as thus - that the setup above is the very least that should be considered for all but the most demanding of applications. The HDD is sufficient for our purposes but will vary depending on your needs. [...] Adrian. Email: Stevensa@uk.ac.Portsmouth.csovax Adrian Stevens, Department of Chemistry, University of Portsmouth, St. Michael's building, White Swan Road, Ports., Hants., UK. -------------------------------------------------------------- Date: Fri, 20 May 1994 08:21:35 -0500 (EST) From: "LEONORE A. FINDSEN" Subject: Re: CCL:Is anyone using 8-bit Indys for modelling? To: mullier Graham Well, I haven't gotten one, but since I will be purchasing an Indy after I move to my new position, I have looked into it. This is mostly from my e-mail corresponding with Still's group (MacroModel). I have seen a demo for the 24-bit graphics and 19" screen and the resolution there is very good. What they said is that if you want reasonable looking graphics, you really need the 24-bit graphics. This is especially true if you want to get the large 19" screen. The number of pixels is the same for both machines so the large screen will give you lower resolution. However, the graphics are poor even with the 8-bit graphics and the standard 16" screen. What I have decided to get is the 24-bit graphics with the 19" screen. However, this will be my top-end graphics device that will be available on the island (see below) so I do need the better resolution. I hope this helps, Leonore new address: Department of Chemistry University of Hawaii at Hilo Hilo, Hawaii 96720 ------------------------------------------------------------------------------- Leonore A. Findsen |e-mail:Findsen@dragon.pharm.utoledo.edu|For I am a cat, & College of Pharmacy | :LFindse@uoft02.utoledo.edu |since when has a University of Toledo| voice:(419) 537-2729 |cat given a Toledo, OH 43606 | FAX:(419) 537-4940 |straight answer ------------------------------------------------------------------------------- -------------------------------------------------------------- Date: Fri, 20 May 94 08:45:49 CDT From: Brad Thompson Message-Id: <9405201345.AA04004@gac.edu> To: mullier Subject: Re: CCL:Is anyone using 8-bit Indys for modelling? Sorry -- this is a request, not a reply. We're in a similar position, in that we're considering getting an Indy (SGI Indy 4600PC) to run Spartan 3.0 and related stuff. If you get any really worthwhile replies, would you let me know? | H. Bradford Thompson [Brad] bradt@gac.edu | Scholar in Residence, Chemistry & Physics | Gustavus Adolphus College, St. Peter MN 56082-1498 -------------------------------------------------------------- From: Peter Shenkin Message-Id: <9405201048.ZM22695@still3.chem.columbia.edu> Date: Fri, 20 May 1994 10:48:35 -0400 In-Reply-To: "Graham W. Mullier" "CCL:Is anyone using 8-bit Indys for modelling?" (May 20, 9:35am) To: "Graham W. Mullier" Subject: Re: CCL:Is anyone using 8-bit Indys for modelling? I have an 8-bit, low-resolution Indigo. I use it for molecular visualization, though not with Sybyl. The dithering you get with 8-bit graphics gives an ugly and annoying display, and the low resolution is annoying, too -- especially since not all applications have appropriate X resources to display reasonably to the low-res display; this is particularly true if you have the combination of low resolution and 19" monitor, which I do. I'd recommend strongly that you get high-res, 24-bit graphics, even if you get no 3D graphics acceleration hardware. If, however, you do go with low-resolution graphics, get the 16", not the 19" monitor. I have no personal experience with the combination of 8-bit with high-resolution graphics, but the dithering thing will affect this combination as well; it just makes the display much less attractive, and much less fun to use. -P. -- *********** After the revolution, everyone will have a home page. *********** Peter S. Shenkin, Box 768 Havemeyer Hall, Dept. of Chemistry, Columbia Univ., New York, NY 10027; shenkin@still3.chem.columbia.edu; (212) 854-5143 ***************************************************************************** -------------------------------------------------------------- Date: Fri, 20 May 1994 16:59:36 +0200 From: reinert@vax.mpiz-koeln.mpg.d400.de To: mullier Subject: Re: 8-bit Indy I have no experience with Indies but I have tested SYBYL, INSIGHT and PROSIMULATE on an 8-bit Indigo (R3000, Irix 4.0.5.f, 32 MB Ram) for about 3 weeks and my impression was that for the applications you mentioned an 8-bit machine should work fine. Even my RNA hammerheads with 50-70 nucleotides haven't brought the machine down as long as I avoided using spacefil models or connolly surfaces. Regards, Peter Reinert -------------------------------------------------------------- Date: Fri, 20 May 94 09:18:00 -0600 From: "Darrell R. Davis" To: mullier Subject: CCL:Is anyone using 8-bit Indys for modelling? We bought 6 Indys: We were told that the 8 bit Indys would not work well for modelling. Biosym actually had a lengthy release describing the problems and we were convinced. We went with 5 24 bit PCs and 1 24 bit SC. These work well with Biosyms Insight/Discover software which is what we used to demo the machines. SGI has a real good deal on PC to SC upgrade at the moment so we will probably move all of our machines to SC level. I also have and Indigo2 XZ and it doesn't pain me that much to use the Indys. -------------------------------------------------------------- Darrell R. Davis Medicinal Chemistry University of Utah -------------------------------------------------------------- -------------------------------------------------------------- From: Csonka Gabor Message-Id: <9405201523.AA01354@iris.inc.bme.hu> To: mullier Subject: Indy 8-bit Hello, Indy is working fine with SYBYL, Macromodel, Spartan etc. 8-bit is satisfactory. Minimum RAM is 32 MB, minimum processor is MIPS 4600, best processor is MIPS 4400SC 150 MHz. The 4000PC processor is rather slow. Hope this helps ---------------------------------------------------------- Gabor I. Csonka Budapest University of Technology Tel/FAX: (361) 18.12.177 Inorganic Chemistry Dept. Ch. Bldg csonka@iris.inc.bme.hu H-1111, Bp. Szent Gellert ter 4 ---------------------------------------------------------- -------------------------------------------------------------- Date: Fri, 20 May 94 11:46:58 -0400 From: George Seibel To: mullier Subject: 8-bit Indys Reply-To: seibelgl@sb.com I looked at the original 8-bit indigo as a molecular modeling machine. SGI's GL routines fake the "extra bits" by dithering the image. It works pretty well on continuous tone photographic-type images, as long as you aren't too particular. It works pretty poorly for depth-cued stick figures. However, it may be a reasonable choice for your application anyway. Small molecule stuff is not usually that demanding, graphics-wise. Spartan uses a lot of polygon-based graphics, which should work ok, aside from the fancy transparency stuff which is not that useful anyway. CSD's graphical interface is pretty rudimentary; most of it is 2D, so that would work fine. the "3D" part of it, as it were, is an open question. You have an Indigo already... my opinion is that an 8bit Indy is better than nothing, and would be useful for enough work to make it a not-ridiculous choice. The only thing that would make me say "don't do it" is if you really want to do a lot of depth-cued 3D graphics on it. George Seibel, SmithKline Beecham seibelgl@sb.com -------------------------------------------------------------- Date: Fri, 20 May 94 09:17:48 -0700 From: Brian Karlak To: mullier Subject: Indys We just bought an Indy to supplement our Indigo2ex as well. We, however, got the 24-bit color instead of the 8-bit color. We didn't feel that the 8-bit would be adequate for any 3D rendering in Sybyl (even, say, capped sticks mode) The 24-bit seems to do just fine, except with one wierd bug: sometimes the molecules come out as Escher-like figures. When in one static position, the molecules look just fine; upon rotation, however, different parts of the molecule rotate in different directions! A phenyl may appear to be rotating into the screen, but the hydrogens on the phenyls seem to be rotating *out* of the screen! Only the shading seems to be affected, though; bond angles and torsions remain constant. It's a weird and disconcerting effect, though. One other thing you might want to take into consideration is that (as far as I am aware) the Indy is not technically supported by Tripos. Supposedly, this will change soon; Tripos is waiting to be sure that the Indy's IRIX OS is stable or some such thing. You may want to call them and ask. Other than that, the Indy works great. Brian Karlak Onyx Pharmaceuticals "For I am a cat, and since when has a cat given anyone a straight answer?" -------------------------------------------------------------- From: Slawomir Blonski Subject: Re: CCL:Is anyone using 8-bit Indys for modelling? To: "Graham W. Mullier" Date: Fri, 20 May 1994 12:35:51 -0400 (EDT) We have tested Indy with 24-bit graphics. Numerical performance of our MD code was the same on Indy and on our Indigo 2 Extreme with R4400 processor. Graphics program, which displays ball-and-stick models with hundreds of atoms, was about 3 times slower on Indy than on Indigo. But it is 24-bit, not 8-bit. Slawomir Blonski -------------------------------------------------------------- From: "Walter E. Reiher III" Subject: Re: CCL:Is anyone using 8-bit Indys for modelling? To: "Graham W. Mullier" Date: Fri, 20 May 1994 11:13:27 -0700 (PDT) Graham, [...] I would suggest that you be certain to check with your preferred software vendors (at least Tripos, Wavefunction, and Oxford Molecular) to find out the minimum configuration THEY recommend. One shouldn't assume that they support AND CHECK all possible SGI configurations. Ask them if they've TRIED the configuration you're interested in. I also do not have direct experience with a base Indy but did try a base (8-bit) Indigo when I worked at Tripos, and it doesn't look very good. It *might* be alright for small molecule work, but your nice Spartan surfaces will probably look awful. What looked bad in Sybyl on an 8-bit Indigo was depth cueing and anything rendered (e.g., capped sticks). No depth cueing means forgetting protein displays entirely. Graphics speed was OK; shading just doesn't look very good. Extra colors, as used in depth cueing, were dithered on the 8-bit Indigo, and this caused anything shaded to look like mush. Maybe the Indy is different, but I would be skeptical unless you hear otherwise. Good luck, Wally ======================================================================== Walter E. Reiher III, Ph.D. WallyR@netcom.com Consultant in Computational Chemistry P.O. Box 61056 voice 408-720-0240 Sunnyvale, CA 94088 fax 408-720-0378 -------------------------------------------------------------- Date: Fri, 20 May 1994 15:24:17 -0400 (EDT) From: CANARY@acfcluster.nyu.edu Subject: 8-bit SGI graphics To: mullier We run macromodel and spartan on an 8-bit Indigo Entry without any problem. In working with small molecules, I have not felt that the higher level graphics have mattered when using fancier workstations. -------------------------------------------------------------- From: Johan Landin Message-Id: <9405202359.ZM22495@medgraf.mednet.gu.se> Date: Fri, 20 May 1994 23:59:00 -0600 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: mullier Subject: RE: Indy ... Dear Dr. Mullier, I think that you should go for an Indy R4600PC which is the latest member of the Indy family. I have not tested this machine yet but I have used Sybyl on several models including Indy R4000PC, Indigo R3000 XS, Indigo R4000 Elan and Indigo^2 R4400. Based on this experience I would suggest the following minimum configuration: Indy R4600PC (62.8 SPECint92 and 49.9 SPECfp92) 32 MB memory as an absolute minimum but 48 MB if you can afford it 8-bit graphics 16 inch monitor As all the Z-buffering is done in software instead of hardware, it is very important to have enough memory. If the performance with solid models is good enough depends on what you mean with small molecules! If you choose 8-bit graphics be prepared to that all solid models in Sybyl will look very ugly due to the 24 bitplane emulation. The appearance of the other programs depends on if they are able to swith to 8 bit mode or use emulation like Sybyl. The performance with wireframe models is definitely good enough, this statement is based on my experience with the Indigo R3000 XS I am writing this letter on, this machine has lower 2D performance than the proposed Indy. I have found the Indigo OK for running Sybyl but I am missing the ability to show solid models as I do not have the Z-buffer hardware option. The ugliness of the emulated 24bit display is something one can live with if there are better displays nearby. Hope this helps Johan Landin _________________________________________________________________ Johan Landin Tel: +46 31 773 3767, 773 3762 Dept. of Structural Chemistry Fax: +46 31 41 6108 Medicinaregatan 9 S-413 90 Goteborg, Sweden Email: landin@mednet.gu.se -------------------------------------------------------------- Date: Sun, 22 May 1994 09:19:26 -0600 (CST) From: Andy Holder Subject: 8-bit graphics To: mullier Dear Dr. Mullier, Our program AMPAC runs quite well in the 8-bit color environment on an SGI. If you are doing small-moleculae semiempirical work, I think that AMPAC is a better choice that Spaqrtan due to our more advanced and robust algorithms. I'll send a packet. Andy p.s. I'll be happy to provide you with a demo version.. =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= DR. ANDREW HOLDER President, Semichem Semichem, Inc. || Internet Addr: aholder@vax1.umkc.edu 7128 Summit || Phone Number: (913) 268-3271 Shawnee, KS, 66216 || FAX Number: (913) 268-3445 =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= -------------------------------------------------------------- Date: Mon, 23 May 94 08:11:20 -0700 From: Soaring Bear Subject: Re: CCL:Is anyone using 8-bit Indys for modelling? It didn't take us long to add graphics card to Indy to operate Insight. Good Luck, Bear * UU UU SOARING BEAR * * UU UU Molecular Modeling Services * * UU UU Pharmaceutical Sciences, New Pharm 404 * * UU UU AA University of Arizona * * UU UU AAAA Tucson, AZ 85721 * * AA AA where the sun shines * * AAAAAAAA * * AAA AAA e-mail:bear@ellington.pharm.arizona.edu * * AAA AAA * -------------------------------------------------------------- Date: Mon, 23 May 1994 12:26:18 EDT From: "CBAS25 ::P_BLADON ::CBAS25" To: mullier Subject: RE: CCL:Is anyone using 8-bit Indys for modelling? Dear Graham Mullier, My only experience with SGI 8-bit machines is a session with limited access to a Demo 8-bit Indigo (i.e. the original Indigo). I was interested in porting our own INTERCHEM modelling software to it. While it coped fairly well with software written for the 24 bit systems, the rendering of images involving lighting modes left something to be desired; the dithering left rather grainy pictures. The low screen resolution (1024 x 768) was also a drawback. So when I came to consider the Indy systems I decided to go for the 24-bit system, with the 16 inch screen which has 1280 X 1024 resolution. This has proved perfectly adequate. However, with the z-buffering using the main memory animated 3-D images tend to be displayed more slowly than on the PI-4D-20. The machine has only the primary cache so I would expect a better preformance with the SC processor. When it comes to 2-D display and straight computation the machine is a great improvement on the PI-4D-20 which I previously used. Only some minor changes in software were needed when it was ported to this system. The real test is with the software that YOU want to use. I am not sure whether the commercial software has been optimised for the 8-bit systems, wou would have to check this. Yours sincerely Peter Bladon ------------------------------------------------------------------------------ Thanks to everyone who took the time to respond to my query. Sorry for the delay in producing this summary, I was too busy hill-walking in Skye. Graham Mullier, computational chemistry group, Zeneca Agrochemicals, Jealott's Hill, UK. mullier@jh01sg.demon.co.uk . From eloranta@kala.jyu.fi Tue Jun 7 04:32:13 1994 Received: from kala.cc.jyu.fi for eloranta@kala.jyu.fi by www.ccl.net (8.6.4/930601.1506) id EAA17454; Tue, 7 Jun 1994 04:23:41 -0400 Message-Id: From: eloranta@kala.jyu.fi (Jussi Eloranta) Subject: gaussian 92 and GEN basis sets To: chemistry@ccl.net Date: Tue, 7 Jun 1994 10:25:55 +0300 (EET DST) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 3311 Hi, I obtained basis set for fluorine (ftp.ccl.net: basis set library). Now, I tried to use the following exponents and coefficients with g92 (user specified basis set): ############################################################################### # atomic SCF calculation of ---> F(2P) 7s4p <--- # SCF energy is -99.3462183972 a.u. (virial theorem = 2.000000000) # A. Schaefer, Jan. 92 ############################################################################### # exponents coefficients # 1s 2s # 2973.4997046 -.52590584026E-02 -.12092301431E-02 # 447.25783120 -.39233645111E-01 -.93573417113E-02 # 101.57185900 -.17619356211 -.42823390798E-01 # 28.268552755 -.45719988226 -.14052491559 # 8.7349389301 -.44730688010 -.19520721834 # 1.3841118258 -.37028368038E-01 .51799309070 # .41199921824 .89840651033E-02 .60912564518 # eigenvalue -26.3659766 -1.5632256 # occupation 2.0000000 2.0000000 # 2p # 22.658300194 .44897518573E-01 # 4.9749914492 .23575465344 # 1.3466519487 .50828613121 # .34729031582 .45821884951 # eigenvalue -.7161735 # occupation 3 * 1.6666667 ############################################################################### * Then I generate the following stream for g92: # HF/GEN Tetst run 0 2 9 -F S 14 1.0 197347.11959 -.28184163023E-04 29558.776324 -.21907068471E-03 6726.9377956 -.11500051437E-02 1905.1637291 -.48260180222E-02 621.37226145 -.17221358226E-01 224.17852083 -.53099042237E-01 87.234531917 -.13789697333 35.916025242 -.28114096672 15.415563071 -.38289777654 6.7358200331 -.24413469399 2.5569609365 -.32911334952E-01 1.1138310004 .24115272055E-02 .44549974207 -.17148852940E-02 .16466803857 .16641631481E-03 S 14 1.0 197347.11959 .63622475516E-05 29558.776324 .49409450159E-04 6726.9377956 .26000984572E-03 1905.1637291 .10919343116E-02 621.37226145 .39388403025E-02 224.17852083 .12360484265E-01 87.234531917 .33873593861E-01 35.916025242 .76642243943E-01 15.415563071 .13666725679 6.7358200331 .13332951903 2.5569609365 -.11442436559 1.1138310004 -.44921371698 .44549974207 -.46114921253 .16466803857 -.13972573436 P 11 1.0 734.58063291 .13461172732E-03 174.10266268 .11647895815E-02 56.410104865 .62228913925E-02 21.298831774 .23990521555E-01 8.8087650181 .71566280999E-01 3.8734203606 .16053699622 1.7478894590 .25856388471 .78248058089 .30564723272 .33863051221 .27306024051 .13832555824 .17291405016 .51441819864E-01 .52370788368E-01 **** 1s and 2s eigenvalues are correct (ie. as described in basis set library) but the 2p ones are not. And, of course, the total energy is greater than mentioned in the basis set library. I tried simpler atoms (like H, Li) which only had s orbitals and those worked ok. Any ideas? Regards, Jussi Eloranta . From berry Fri Sep 23 14:56:19 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id KAA04162; Fri, 23 Sep 1994 10:56:17 -0400 Date: Fri, 23 Sep 1994 10:56:17 -0400 From: "Robby A. Berry" Message-Id: <199409231456.KAA04162@www.ccl.net> To: ccl@ccl.net Subject: 0 Status: O [Test message; if you can see this, please contact berry@ccl.net immediately.] This is a test of the emergency broadcast system. The broadcasters in your area, in voluntary cooperation with federal, state and local authorities, have devised this test to keep you informed in the event of an emergency. Had this been an actual emergency, you would be dead right about now. This concludes this test of the emergency broadcast system. Sincerely, Rob Berry -- berry@ccl.net http://www.mps.ohio-state.edu/cgi-bin/hpp?RAB_home.html Resume, PGP public key available via finger, or see my WWW homepage. Disclaimer: I speak for nobody but myself. From berry Fri Sep 23 14:56:19 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id KAA04162; Fri, 23 Sep 1994 10:56:17 -0400 Date: Fri, 23 Sep 1994 10:56:17 -0400 From: "Robby A. Berry" Message-Id: <199409231456.KAA04162@www.ccl.net> To: ccl@ccl.net Subject: 0 Status: O [Test message; if you can see this, please contact berry@ccl.net immediately.] This is a test of the emergency broadcast system. The broadcasters in your area, in voluntary cooperation with federal, state and local authorities, have devised this test to keep you informed in the event of an emergency. Had this been an actual emergency, you would be dead right about now. This concludes this test of the emergency broadcast system. Sincerely, Rob Berry -- berry@ccl.net http://www.mps.ohio-state.edu/cgi-bin/hpp?RAB_home.html Resume, PGP public key available via finger, or see my WWW homepage. Disclaimer: I speak for nobody but myself. From berry Fri Sep 23 14:56:24 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id KAA04172; Fri, 23 Sep 1994 10:56:23 -0400 Date: Fri, 23 Sep 1994 10:56:23 -0400 From: "Robby A. Berry" Message-Id: <199409231456.KAA04172@www.ccl.net> To: ccl@ccl.net Subject: 1 Status: O PLEASE RESPOND TO THE FOLLOWING MESSAGE TO CCLSurv@redvax1.dgsca.unam.mx, NOT TO THE LIST!!! Survey on the impact of the Computational Chemistry List THIS IS THE REAL THING, NOT THE TEST ANY MORE. PLEASE TAKE A SHORT TIME TO READ AND ANSWER! This is a survey on the use and impact of the Computational Chemistry List. Please answer the questions below; a short introduction follows. Please respond to CCLSurv@redvax1.dgsca.unam.mx, or if you have a WWW reader which supports forms, you are encouraged to use the Hypertext form: http://www.ccl.net/cgi-bin/survey which makes answering survey questions much easier/faster. The Computational Chemistry List (CCL) has been for many a valuable resource and a venue for a diversity of discussions. The list has grown steadily in subscriber and recipient numbers, interesting and sometimes heated debates have taken place, and consideration has been given recently to previously unexplored issues like the perspectives for fully electronic publications and similar ones. It may be time to ask ourselves what actual impact the CCL has had, is having, and can further have on our lives, our work, the way we use bandwidth, and the like. To that purpose I have proposed to undertake a survey of the List users with the general goal of finding out facts and opinions about electronic services and their impact on our work. I have asked the List coordinator, Jan Labanowski, if this is a valid use of CCL bandwidth and we have agreed to ask a few more questions, relevant to the List's operation and its possible improvement, in order not to bother you with TWO surveys. In this respect, the added goals are to find if the List is useful as is, what and for whom is most and least useful, what should be scratched, and how some possible improvements might work out. My own interest in the results of this survey is more on the side of understanding its workings and their meaning as underpinning for the future of academic communication. The results of the survey will be carefully analyzed, which may take some time, and I intend to publish the results of the analysis (foreseeably in an ACS monograph) as well as post them and make them available for downloading. Some aspects of the survey may be flawed from the beginning, mainly as we will not (foreseeably) get response from people who have not subscribed or have dropped out, for any of a number of reasons. However, much can be learned from your answers! It is important that everybody respond to make the survey statistically sound and not biased by "aggressive minority opinion". Please let us know better just how the CCL is working, if and how much it has changed the way you work, communicate, and teach, and understand what is to be done next. I beg you to answer the questions below as objectively as possible. I will make my best efforts to keep the responses confidential (I plan to share them with Jan WITHOUT RESPONDENT NAMES AND ADDRESSES; if you wish otherwise and say so in your answer message I will oblige). I will understand that you speak for your persons and not for your organizations unless the contrary is explicitly stated. All answers are nonbinding. Now look: the list is international, legal issues may get real tangled, so let us all assume that I will keep faithfully to my best knowledge of ethical and legal standards and we all try to get information that will benefit everybody, OK? If you are impeded to respond to any of the questions because of considerations of liability etc. do tell me so! Again, please address your answers/comments/questions to me and not to the list - lest you really want everybody to hear you! Alejandro Pisanty - CCLSurv@redvax1.dgsca.unam.mx . . . . . . . . . . . . . . . . . . . . . . . . Dr. Alejandro Pisanty, Secretary of the Advisory Council on Computing, UNAM, and Head of the Graduate Division, Faculty of Chemistry, UNAM Universidad Nacional Autonoma de Mexico (UNAM) Ciudad Universitaria, 04510 Mexico DF MEXICO Tel. (+52-5) 622 4181, 616 1649; Fax 550 0904, 616 2010 . . . . . . . . . . . . . . . . . . . . . . . Survey on the use of the Computational Chemistry List (CCL). Please answer with your best estimates! In the pilot run of the survey a "closed form" for answers was suggested. I have preferred to retain the open form because of the WIDE variety of answers possible from all over the world. The survey cannot be made too short because much valuable contents would be lost. If you find that you do not have time enough to answer all the questions, please concentrate on sections I (user characterization), II and III (impact), VI and VII. Section IX provides detailed suggestions for improvement on the list in order to open a discussion on that subject. I. USER CHARACTERIZATION: This part is intended to characterize the respondent. It is important to know ourselves better as a group, and so we can crossreference other responses against particular groups of subscribers. I.1) How long have you been using CCL (few months, a year, more than a year)? Mark X on this line ................................... I.2) What is the character of your organization (e.g., for- profit/commercial, academia, secondary shool, government, military, other non-profit, self-employed consultant, etc.)? I.3) Country where you receive the CCL messages (particularly if through LISTSERV and similar, which may be different from the subscription address): I.4) Type of position (e.g, undergraduate student, graduate student, postdoctoral associate, assistant professor, full professor, lecturer, reader, research scientist, senior research scientist, management, sales associate, consultant, etc.): I.5) Approximate number of employees in your entire organization and its main line of activity (e.g. 2000/college, 1000/pharmaceutical, 20000/petroleum, etc.): I.6) Your field(s) of activity (please be specific: e.g, crystallographer, molecular biologist, quantum chemist, medicinal chemist, etc.): I.7) Is your work mainly theoretical, computational or experimental? Do you develop software? I.8) What computational chemistry methods do you use frequently (ab initio, molecular graphics, molecular mechanics, kinetics simulation, etc.)? What other computational work do you do frequently?: I.9) What computer(s) do you use to read the messages, and how are you connected to the network (e.g. PC via 2400 modem, Mac via 9600 modem, RS/6000 on Ethernet, etc.). What is the range of network access available to you (e.g., e-mail only, ftp, remote logins, gopher, WWW, Usenet, etc.). I.10) What computer(s) and software do you mostly use for your work? I.11) How did you learn about the list (e.g., from a friend, my thesis advisor, a student I supervise, from archie, by searching gopherspace, etc.) I.12) Could you briefly describe your work (say 5-10 lines): II. CCL IMPACT ON YOUR RESEARCH/LEARNING/CAREER: Please be as specific as you can be in answering these questions. The answers will be used to judge if the list is a useful resource and to assess the way media like CCL are changing our ways. II.1) Please tell how, and how many times, the messages on CCL, answers to your CCL queries, or CCL archives helped you in your research. Anecdotes and specific examples are most welcome! List all instances you can remember (e.g., you acquired particular software based on CCL messages twice, you selected computer hardware based on information from CCL, on three occassions you received needed parameters/data, five times you were directed to read particular paper based on CCL information, you changed your approach/method once based on CCL messages, comments on the CCL contributed to the discussion part in two of your papers/reports, etc.): II.2) How many times did you find about a conference via CCL and attended it as a result? II.3) Have you started a collaboration with a subscriber of the list as a result of exchanges on the CCL? II.4) Did you find a position or a candidate for the position using the positions.offered file in CCL archive? Did you seek a position in particular organization/group based on messages posted to the list? II.5) Add any comments about benefits and impacts of the list in your career: III. IMPACT ON TEACHING: Answer these questions if you are teaching or if you are involved in intracompany training. Please be specific and add as many comments as you wish. III.1) What subject/course do you teach, is it an undergraduate/graduate/professional course? III.2) Has the list had any impact on the contents of your courses? (e.g., you used materials/examples/opinions from messages or CCL archives in your course, you revised/created curriculum/syllabus based on CCL material, you suggested a graduate project based on CCL postings, etc.): III.3) Do you encourage your students to subscribe to the list, or forward material from the list to them? IV. YOUR PARTICIPATION IN THE LIST: Please supply the best estimates. We understand that they are approximate. Stories and examples are most welcome! They are becoming the oral history and lore of this trade. IV.1) How many questions have you posted to the list? How many answers or opinions did you post to the whole list? How many answers did you send directly the participants? IV.2) How many answers/opinions did you receive to your personal mailbox instead of list as a result of your question/opinion? Did you ever receive a response with the restriction "for your eyes only"? IV.3) How many people have reprimanded/flamed you for your posting(s) to the list? For what? Have you reprimanded/flamed somebody? For what? IV.4) What is your estimate of the portion of suitable messages, i.e., messages which adhere to the list rules (e.g.: 3/7, 10%)? IV.5) What portion of messages on the list do you find relevant for your own research/teaching/development/administration? Do you forward on occassion messages from CCL to people who are not subscribed? Did you encourage someone to subscribe? IV.6) How do you choose messages to read? What portion of messages do you delete/skip before reading based on the Subject: field? What portion of messages do you delete/skip after reading the first few lines? IV.7) How do you receive messages (e.g., you are subscribed to the list directly, you are subscribed to a local/internal list/newsgroup which receives messages from CCL, you are not subscribed but view archived messages via gopher/WWW)? IV.8) How frequently do you scan CCL messages and when (e.g., as they arrive, more than once a day, once a day in the evening, once a week during the weekend)? How much time on average do you spend reading messages? IV.9) Have you ever searched the CCL archives, and if not why? Did you access CCL archives and in what way (e.g., e-mail, ftp, gopher/WWW)? V. USE OF OTHER RESOURCES Please share all your experiences and use of resources other than CCL. V.1 What other Internet and network resources do you use and how heavily/frequently (e-mail, library catalogues, gopher, WWW, newsgroups, commercial databases, stock prices, commercial news, listservers/electronic-lists, electronic submissions of manuscripts to journals/books/conferences, etc., etc.). How much time do you spend on using the network resources? V.2 How much time do you spend on reading CCL list and CCL archives compared to other network resources? V.3 How do you rate the CCL for usefulness, benefit/effort ratio, etc. in comparison to other online and offline resources? VI. MEMORABLE MOMENTS. VI.1 What do you remember as the most useful/most pleasant/most unpleasant/most obnoxious event on the CCL (and/or other Internet services)? VII. OTHER ISSUES. VII.1 Please comment on the international impact of the list. VII.2 Please comment on the choice of language of the list, its quality, and its level of difficulty. Do you sometimes NOT write because of language difficulties? VII.3 If you are answering you obviously use the list. Can we learn something valuable from those who donīt? VII.4 Do you think the list, WWW etc. could provide for formal scientific/technical publication? (e.g. with formal review procedures and stable archives) VII.5) How do you see a development of networks/network services in the future (say, 10 years)? VIII. PLEASE ADD WHAT WE MISSED See also section IX: how would you improve CCL? VIII.1 What questions/topics should have been included in this survey but were missed? VIII.2 Share any thoughts concerning the CCL list which were not addressed in the survey. IX. HOW WOULD YOU IMPROVE CCL? Some specific proposals have been made to improve CCL. They are listed below. Speak out on your own thoughts; the proposals below are intended as discussion openers, not as a bias. Provide your ideas assuming that resources are not an issue and everything is possible. Try to provide ideas, and methods of implementation, though you need not be too detailed/technical. Please note that some examples given here are very controversial. IX.1) How would you improve the list if it stayed unmoderated? Examples (do not be suggested by them, unless you agree with them 100%). a) Split it into smaller lists: ccl-ab-initio, ccl-semiempirical, ccl- force-fields, ccl-molecular-graphics, ccl-???. To which smaller lists would you subscribe yourself? b) Allow anonymous postings if someone chooses to do so. c) Restrict the scope of messages even further than in the rules. d) Add specific files to the archives (which?). e) Add additional services (which?). f) Each subscriber would provide a list of keywords/regular- expressions and would receive only messages which contain/satisfy the keywords/regular-expressions. g) Allow only 10 messages a day, and queue the messages which are over the limit. IX.2) How would you improve the list if it was moderated? Please, share your ideas. For example (only an example): a) 24hrs/day monitoring of the list by anonymous moderators residing in different time zones, so the messages are essentially approved/rejected in a real time. b) provide a once a day digest of subjects and a mechanism for retrieval of full messages via e-mail, ftp, gopher, www. c) the moderator(s) beside rejecting/approving messages would classify them into topics (e.g., quantum chemistry, molecular mechanics, molecular graphics, QSAR/QSPR, hardware, drug design, [what topics?] and subscribers could choose which topics they want to receive. Which topics would you subscribe to? d) Provide a rotating body of volunteers in their respective fields, who would respond to the simple/trivial questions, forwarded to them by moderators (e.g., would point to a file already residing in CCL archives, or explain that HONDO is an ab initio program). e) Split the list into "introductory" and "advanced" and moderator(s) will assign messages to the appropriate category. IX.3) Should the list be available as Usenet newsgroup? Why? IX.4) Should the list be monitored/censored? Why and by whom? Would you be willing to act as a moderator of the list, how much time you would contribute and under what conditions (remember, your answer is nonbinding, and anonymous)? ============== SURVEY END=============== THANKS FOR YOUR KIND COLLABORATION! (Again: please respond to CCLSurv@redvax1.dgsca.unam.mx, or WWW, NOT TO THE LIST) !!!!!! . . . . . . . . . . . . . . . . . . . . . . . . . . Dr. Alejandro Pisanty, Secretary of the Advisory Council on Computing, UNAM, and Head of the Graduate Division, Faculty of Chemistry, UNAM Universidad Nacional Autonoma de Mexico (UNAM) Ciudad Universitaria, 04510 Mexico DF MEXICO Tel. (+52-5) 622 4181, 616 1649; Fax 550 0904, 616 2010 . . . . . . . . . . . . . . . . . . . . . . . . . . From berry Fri Sep 23 14:56:33 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id KAA04178; Fri, 23 Sep 1994 10:56:32 -0400 Date: Fri, 23 Sep 1994 10:56:32 -0400 From: "Robby A. Berry" Message-Id: <199409231456.KAA04178@www.ccl.net> To: ccl@ccl.net Subject: 2 Status: O Dear CCL readers, Due to current interest to HyperChem I decided to add my 0.02c. Last year we had a chance to try HyperChem v 3.0. This programs has good graphics and very good molecular editor/builder. Unfortunately, it is very slow, at least for semiempirical calculations. For example, it takes 35 min. on 486DX2 50MHz with 16 MB of memory to do MNDO 1SCF and gradients for C60 (compare to Sibiq - 10 min.). We send to HyperChem mail list a question 'why it is slow?', and the answer was "HyperChem have not been optimized for speed". The second thing, which surprised us, was that the best geometry optimization method we could choose was conjugated gradients. This method not only 2-10 times more slow then ordinary used in semiempirical calculation qusi-newton methods, but, also, it may has a problem with convergence for a flat potential surface. If someone is looking for program to do demonstration or teaching, HyperChem is, probably, a way to go. I don't think that it is (sorry, was, I am not sure that version 3 is the last version) a right choice to do semiempirical calculations. It is, of course, my personal opinion. Dr. Andrey Bliznyuk. From berry Fri Sep 23 14:56:39 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id KAA04183; Fri, 23 Sep 1994 10:56:38 -0400 Date: Fri, 23 Sep 1994 10:56:38 -0400 From: "Robby A. Berry" Message-Id: <199409231456.KAA04183@www.ccl.net> To: ccl@ccl.net Subject: 3 Status: O Dear Netters, I would like to enquire if anybody has a program to calculate spin-orbit coupling elements for an avoided crossing of two potential energy curves. I would be grateful if any body could help me in this regard. Thanking you in advance. M.Krishnamrurthy, Tata Institute of Fundamental Reseach, Homi Bhabha Road, Bombay-5 e-mail: MKRISM@tifrvax.tifr.res.in From berry Fri Sep 23 14:56:47 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id KAA04190; Fri, 23 Sep 1994 10:56:46 -0400 Date: Fri, 23 Sep 1994 10:56:46 -0400 From: "Robby A. Berry" Message-Id: <199409231456.KAA04190@www.ccl.net> To: ccl@ccl.net Subject: 4 Status: O my original query was: > Dear netters, > > We are thinking of buying an SG Indy with base-level graphics (i.e. 8-bit) > to supplement the other workstations we have. We don't think we need > blistering 3-D graphics performance with this machine because we already have > an Indigo2 Extreme to do the more complex work for us. > > We want to be able to run Sybyl, plus perhaps the CSD graphical interface, > Spartan and Oxford Molecular's Cameleon. With Sybyl we would be using it > mostly for small-molecule stuff plus some molecular spreadsheet work. > > Our problem is that we haven't been able to see a demo machine yet, and hence > we can't decide whether the 8-bit graphics will be good enough for our > purposes. > > SO: do any of you have experience of a base-level Indy? What's the minimum > specification that we should be looking at, in your opinion? and the responses seem to be in favour of using 8-bit graphics, although some people clearly believe that 8-bit is unusable. We did (finally) get a chance to compare an 8-bit Indy with a 24-bit Indy, both running Sybyl. The decision was that, for us, 8-bit graphics would be good enough. Remember that we already have high quality devices (a ps390 with stereo, plus 2 SGs at Elan/Extreme level), so the only requirement is something to replace our tired old Personal Iris 4D/20. And now, those responses in full (well, apart from some trivial editing indicated by [...]): -------------------------------------------------------------- Date: Fri, 20 May 1994 08:13:17 -0400 From: "Jeffrey L. Nauss" Subject: Re: CCL:Is anyone using 8-bit Indys for modelling? To: "Graham W. Mullier" Can't help you with your problem but I would be interested in any responses you may get. We are considering getting an Indy to run Biosym's InsightII. Thanks.... Jeff Nauss **************************************************************************** * UU UU Jeffrey L. Nauss, PhD * * UU UU Director, Molecular Modeling Services * * UU UU Department of Chemistry * * UU UU CCCCCCC University of Cincinnati * * UU UU CCCCCCCC Cincinnati, OH 45221-0172 * * UUUU CC * * CC Telephone: 513-556-0148 Fax: 513-556-9239 * * CC * * CCCCCCCC e-mail: nauss@ucmod2.che.uc.edu * * CCCCCCC Jeffrey.Nauss@UC.Edu * **************************************************************************** -------------------------------------------------------------- Date: Fri, 20 May 94 12:55 GMT From: "ADRIAN STEVENS, DEPT. OF CHEMISTRY, UNI. OF PORTSMOUTH" To: MULLIER Subject: 8-bit Indy Workstation - Yes! Dear Graham Mullier, I noted that you are looking at the Indy workstation with an interest to acquire. You wanted to know about whether other chemists have used this machine to do modelling. As a postgrad for the Uni. of Portsmouth, I am engaged in a modelling study of zeolites. We use an Indy workstation to perform all our molecular modelling and Monte Carlo calcs., etc. We have a 1Gig HDD together with a secondary 1Mb CPU cache. The processor used is a 100MHz R4000 chip. In addition we have set up a 128Mb swap space to compliment the 64Mb RAM. We have NOT chosen the 24bit graphics, instead we stayed with the standard 8bit supplied. This setup is used to run the Biosym software InsightII with some other extras It has remained an excellent machine throughout all the systems investigated and can quite happily model the very vast 4000+ atom systems of zeolites. The graphics speed and quality is more than adequate for the requirements and does not present any refresh slowdown. It is my personal oppinion - and treat it as thus - that the setup above is the very least that should be considered for all but the most demanding of applications. The HDD is sufficient for our purposes but will vary depending on your needs. [...] Adrian. Email: Stevensa@uk.ac.Portsmouth.csovax Adrian Stevens, Department of Chemistry, University of Portsmouth, St. Michael's building, White Swan Road, Ports., Hants., UK. -------------------------------------------------------------- Date: Fri, 20 May 1994 08:21:35 -0500 (EST) From: "LEONORE A. FINDSEN" Subject: Re: CCL:Is anyone using 8-bit Indys for modelling? To: mullier Graham Well, I haven't gotten one, but since I will be purchasing an Indy after I move to my new position, I have looked into it. This is mostly from my e-mail corresponding with Still's group (MacroModel). I have seen a demo for the 24-bit graphics and 19" screen and the resolution there is very good. What they said is that if you want reasonable looking graphics, you really need the 24-bit graphics. This is especially true if you want to get the large 19" screen. The number of pixels is the same for both machines so the large screen will give you lower resolution. However, the graphics are poor even with the 8-bit graphics and the standard 16" screen. What I have decided to get is the 24-bit graphics with the 19" screen. However, this will be my top-end graphics device that will be available on the island (see below) so I do need the better resolution. I hope this helps, Leonore new address: Department of Chemistry University of Hawaii at Hilo Hilo, Hawaii 96720 ------------------------------------------------------------------------------- Leonore A. Findsen |e-mail:Findsen@dragon.pharm.utoledo.edu|For I am a cat, & College of Pharmacy | :LFindse@uoft02.utoledo.edu |since when has a University of Toledo| voice:(419) 537-2729 |cat given a Toledo, OH 43606 | FAX:(419) 537-4940 |straight answer ------------------------------------------------------------------------------- -------------------------------------------------------------- Date: Fri, 20 May 94 08:45:49 CDT From: Brad Thompson Message-Id: <9405201345.AA04004@gac.edu> To: mullier Subject: Re: CCL:Is anyone using 8-bit Indys for modelling? Sorry -- this is a request, not a reply. We're in a similar position, in that we're considering getting an Indy (SGI Indy 4600PC) to run Spartan 3.0 and related stuff. If you get any really worthwhile replies, would you let me know? | H. Bradford Thompson [Brad] bradt@gac.edu | Scholar in Residence, Chemistry & Physics | Gustavus Adolphus College, St. Peter MN 56082-1498 -------------------------------------------------------------- From: Peter Shenkin Message-Id: <9405201048.ZM22695@still3.chem.columbia.edu> Date: Fri, 20 May 1994 10:48:35 -0400 In-Reply-To: "Graham W. Mullier" "CCL:Is anyone using 8-bit Indys for modelling?" (May 20, 9:35am) To: "Graham W. Mullier" Subject: Re: CCL:Is anyone using 8-bit Indys for modelling? I have an 8-bit, low-resolution Indigo. I use it for molecular visualization, though not with Sybyl. The dithering you get with 8-bit graphics gives an ugly and annoying display, and the low resolution is annoying, too -- especially since not all applications have appropriate X resources to display reasonably to the low-res display; this is particularly true if you have the combination of low resolution and 19" monitor, which I do. I'd recommend strongly that you get high-res, 24-bit graphics, even if you get no 3D graphics acceleration hardware. If, however, you do go with low-resolution graphics, get the 16", not the 19" monitor. I have no personal experience with the combination of 8-bit with high-resolution graphics, but the dithering thing will affect this combination as well; it just makes the display much less attractive, and much less fun to use. -P. -- *********** After the revolution, everyone will have a home page. *********** Peter S. Shenkin, Box 768 Havemeyer Hall, Dept. of Chemistry, Columbia Univ., New York, NY 10027; shenkin@still3.chem.columbia.edu; (212) 854-5143 ***************************************************************************** -------------------------------------------------------------- Date: Fri, 20 May 1994 16:59:36 +0200 From: reinert@vax.mpiz-koeln.mpg.d400.de To: mullier Subject: Re: 8-bit Indy I have no experience with Indies but I have tested SYBYL, INSIGHT and PROSIMULATE on an 8-bit Indigo (R3000, Irix 4.0.5.f, 32 MB Ram) for about 3 weeks and my impression was that for the applications you mentioned an 8-bit machine should work fine. Even my RNA hammerheads with 50-70 nucleotides haven't brought the machine down as long as I avoided using spacefil models or connolly surfaces. Regards, Peter Reinert -------------------------------------------------------------- Date: Fri, 20 May 94 09:18:00 -0600 From: "Darrell R. Davis" To: mullier Subject: CCL:Is anyone using 8-bit Indys for modelling? We bought 6 Indys: We were told that the 8 bit Indys would not work well for modelling. Biosym actually had a lengthy release describing the problems and we were convinced. We went with 5 24 bit PCs and 1 24 bit SC. These work well with Biosyms Insight/Discover software which is what we used to demo the machines. SGI has a real good deal on PC to SC upgrade at the moment so we will probably move all of our machines to SC level. I also have and Indigo2 XZ and it doesn't pain me that much to use the Indys. -------------------------------------------------------------- Darrell R. Davis Medicinal Chemistry University of Utah -------------------------------------------------------------- -------------------------------------------------------------- From: Csonka Gabor Message-Id: <9405201523.AA01354@iris.inc.bme.hu> To: mullier Subject: Indy 8-bit Hello, Indy is working fine with SYBYL, Macromodel, Spartan etc. 8-bit is satisfactory. Minimum RAM is 32 MB, minimum processor is MIPS 4600, best processor is MIPS 4400SC 150 MHz. The 4000PC processor is rather slow. Hope this helps ---------------------------------------------------------- Gabor I. Csonka Budapest University of Technology Tel/FAX: (361) 18.12.177 Inorganic Chemistry Dept. Ch. Bldg csonka@iris.inc.bme.hu H-1111, Bp. Szent Gellert ter 4 ---------------------------------------------------------- -------------------------------------------------------------- Date: Fri, 20 May 94 11:46:58 -0400 From: George Seibel To: mullier Subject: 8-bit Indys Reply-To: seibelgl@sb.com I looked at the original 8-bit indigo as a molecular modeling machine. SGI's GL routines fake the "extra bits" by dithering the image. It works pretty well on continuous tone photographic-type images, as long as you aren't too particular. It works pretty poorly for depth-cued stick figures. However, it may be a reasonable choice for your application anyway. Small molecule stuff is not usually that demanding, graphics-wise. Spartan uses a lot of polygon-based graphics, which should work ok, aside from the fancy transparency stuff which is not that useful anyway. CSD's graphical interface is pretty rudimentary; most of it is 2D, so that would work fine. the "3D" part of it, as it were, is an open question. You have an Indigo already... my opinion is that an 8bit Indy is better than nothing, and would be useful for enough work to make it a not-ridiculous choice. The only thing that would make me say "don't do it" is if you really want to do a lot of depth-cued 3D graphics on it. George Seibel, SmithKline Beecham seibelgl@sb.com -------------------------------------------------------------- Date: Fri, 20 May 94 09:17:48 -0700 From: Brian Karlak To: mullier Subject: Indys We just bought an Indy to supplement our Indigo2ex as well. We, however, got the 24-bit color instead of the 8-bit color. We didn't feel that the 8-bit would be adequate for any 3D rendering in Sybyl (even, say, capped sticks mode) The 24-bit seems to do just fine, except with one wierd bug: sometimes the molecules come out as Escher-like figures. When in one static position, the molecules look just fine; upon rotation, however, different parts of the molecule rotate in different directions! A phenyl may appear to be rotating into the screen, but the hydrogens on the phenyls seem to be rotating *out* of the screen! Only the shading seems to be affected, though; bond angles and torsions remain constant. It's a weird and disconcerting effect, though. One other thing you might want to take into consideration is that (as far as I am aware) the Indy is not technically supported by Tripos. Supposedly, this will change soon; Tripos is waiting to be sure that the Indy's IRIX OS is stable or some such thing. You may want to call them and ask. Other than that, the Indy works great. Brian Karlak Onyx Pharmaceuticals "For I am a cat, and since when has a cat given anyone a straight answer?" -------------------------------------------------------------- From: Slawomir Blonski Subject: Re: CCL:Is anyone using 8-bit Indys for modelling? To: "Graham W. Mullier" Date: Fri, 20 May 1994 12:35:51 -0400 (EDT) We have tested Indy with 24-bit graphics. Numerical performance of our MD code was the same on Indy and on our Indigo 2 Extreme with R4400 processor. Graphics program, which displays ball-and-stick models with hundreds of atoms, was about 3 times slower on Indy than on Indigo. But it is 24-bit, not 8-bit. Slawomir Blonski -------------------------------------------------------------- From: "Walter E. Reiher III" Subject: Re: CCL:Is anyone using 8-bit Indys for modelling? To: "Graham W. Mullier" Date: Fri, 20 May 1994 11:13:27 -0700 (PDT) Graham, [...] I would suggest that you be certain to check with your preferred software vendors (at least Tripos, Wavefunction, and Oxford Molecular) to find out the minimum configuration THEY recommend. One shouldn't assume that they support AND CHECK all possible SGI configurations. Ask them if they've TRIED the configuration you're interested in. I also do not have direct experience with a base Indy but did try a base (8-bit) Indigo when I worked at Tripos, and it doesn't look very good. It *might* be alright for small molecule work, but your nice Spartan surfaces will probably look awful. What looked bad in Sybyl on an 8-bit Indigo was depth cueing and anything rendered (e.g., capped sticks). No depth cueing means forgetting protein displays entirely. Graphics speed was OK; shading just doesn't look very good. Extra colors, as used in depth cueing, were dithered on the 8-bit Indigo, and this caused anything shaded to look like mush. Maybe the Indy is different, but I would be skeptical unless you hear otherwise. Good luck, Wally ======================================================================== Walter E. Reiher III, Ph.D. WallyR@netcom.com Consultant in Computational Chemistry P.O. Box 61056 voice 408-720-0240 Sunnyvale, CA 94088 fax 408-720-0378 -------------------------------------------------------------- Date: Fri, 20 May 1994 15:24:17 -0400 (EDT) From: CANARY@acfcluster.nyu.edu Subject: 8-bit SGI graphics To: mullier We run macromodel and spartan on an 8-bit Indigo Entry without any problem. In working with small molecules, I have not felt that the higher level graphics have mattered when using fancier workstations. -------------------------------------------------------------- From: Johan Landin Message-Id: <9405202359.ZM22495@medgraf.mednet.gu.se> Date: Fri, 20 May 1994 23:59:00 -0600 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: mullier Subject: RE: Indy ... Dear Dr. Mullier, I think that you should go for an Indy R4600PC which is the latest member of the Indy family. I have not tested this machine yet but I have used Sybyl on several models including Indy R4000PC, Indigo R3000 XS, Indigo R4000 Elan and Indigo^2 R4400. Based on this experience I would suggest the following minimum configuration: Indy R4600PC (62.8 SPECint92 and 49.9 SPECfp92) 32 MB memory as an absolute minimum but 48 MB if you can afford it 8-bit graphics 16 inch monitor As all the Z-buffering is done in software instead of hardware, it is very important to have enough memory. If the performance with solid models is good enough depends on what you mean with small molecules! If you choose 8-bit graphics be prepared to that all solid models in Sybyl will look very ugly due to the 24 bitplane emulation. The appearance of the other programs depends on if they are able to swith to 8 bit mode or use emulation like Sybyl. The performance with wireframe models is definitely good enough, this statement is based on my experience with the Indigo R3000 XS I am writing this letter on, this machine has lower 2D performance than the proposed Indy. I have found the Indigo OK for running Sybyl but I am missing the ability to show solid models as I do not have the Z-buffer hardware option. The ugliness of the emulated 24bit display is something one can live with if there are better displays nearby. Hope this helps Johan Landin _________________________________________________________________ Johan Landin Tel: +46 31 773 3767, 773 3762 Dept. of Structural Chemistry Fax: +46 31 41 6108 Medicinaregatan 9 S-413 90 Goteborg, Sweden Email: landin@mednet.gu.se -------------------------------------------------------------- Date: Sun, 22 May 1994 09:19:26 -0600 (CST) From: Andy Holder Subject: 8-bit graphics To: mullier Dear Dr. Mullier, Our program AMPAC runs quite well in the 8-bit color environment on an SGI. If you are doing small-moleculae semiempirical work, I think that AMPAC is a better choice that Spaqrtan due to our more advanced and robust algorithms. I'll send a packet. Andy p.s. I'll be happy to provide you with a demo version.. =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= DR. ANDREW HOLDER President, Semichem Semichem, Inc. || Internet Addr: aholder@vax1.umkc.edu 7128 Summit || Phone Number: (913) 268-3271 Shawnee, KS, 66216 || FAX Number: (913) 268-3445 =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= -------------------------------------------------------------- Date: Mon, 23 May 94 08:11:20 -0700 From: Soaring Bear Subject: Re: CCL:Is anyone using 8-bit Indys for modelling? It didn't take us long to add graphics card to Indy to operate Insight. Good Luck, Bear * UU UU SOARING BEAR * * UU UU Molecular Modeling Services * * UU UU Pharmaceutical Sciences, New Pharm 404 * * UU UU AA University of Arizona * * UU UU AAAA Tucson, AZ 85721 * * AA AA where the sun shines * * AAAAAAAA * * AAA AAA e-mail:bear@ellington.pharm.arizona.edu * * AAA AAA * -------------------------------------------------------------- Date: Mon, 23 May 1994 12:26:18 EDT From: "CBAS25 ::P_BLADON ::CBAS25" To: mullier Subject: RE: CCL:Is anyone using 8-bit Indys for modelling? Dear Graham Mullier, My only experience with SGI 8-bit machines is a session with limited access to a Demo 8-bit Indigo (i.e. the original Indigo). I was interested in porting our own INTERCHEM modelling software to it. While it coped fairly well with software written for the 24 bit systems, the rendering of images involving lighting modes left something to be desired; the dithering left rather grainy pictures. The low screen resolution (1024 x 768) was also a drawback. So when I came to consider the Indy systems I decided to go for the 24-bit system, with the 16 inch screen which has 1280 X 1024 resolution. This has proved perfectly adequate. However, with the z-buffering using the main memory animated 3-D images tend to be displayed more slowly than on the PI-4D-20. The machine has only the primary cache so I would expect a better preformance with the SC processor. When it comes to 2-D display and straight computation the machine is a great improvement on the PI-4D-20 which I previously used. Only some minor changes in software were needed when it was ported to this system. The real test is with the software that YOU want to use. I am not sure whether the commercial software has been optimised for the 8-bit systems, wou would have to check this. Yours sincerely Peter Bladon ------------------------------------------------------------------------------ Thanks to everyone who took the time to respond to my query. Sorry for the delay in producing this summary, I was too busy hill-walking in Skye. Graham Mullier, computational chemistry group, Zeneca Agrochemicals, Jealott's Hill, UK. mullier@jh01sg.demon.co.uk From berry Fri Sep 23 14:56:53 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id KAA04195; Fri, 23 Sep 1994 10:56:53 -0400 Date: Fri, 23 Sep 1994 10:56:53 -0400 From: "Robby A. Berry" Message-Id: <199409231456.KAA04195@www.ccl.net> To: ccl@ccl.net Subject: 5 Status: O Hi, I obtained basis set for fluorine (ftp.ccl.net: basis set library). Now, I tried to use the following exponents and coefficients with g92 (user specified basis set): ############################################################################### # atomic SCF calculation of ---> F(2P) 7s4p <--- # SCF energy is -99.3462183972 a.u. (virial theorem = 2.000000000) # A. Schaefer, Jan. 92 ############################################################################### # exponents coefficients # 1s 2s # 2973.4997046 -.52590584026E-02 -.12092301431E-02 # 447.25783120 -.39233645111E-01 -.93573417113E-02 # 101.57185900 -.17619356211 -.42823390798E-01 # 28.268552755 -.45719988226 -.14052491559 # 8.7349389301 -.44730688010 -.19520721834 # 1.3841118258 -.37028368038E-01 .51799309070 # .41199921824 .89840651033E-02 .60912564518 # eigenvalue -26.3659766 -1.5632256 # occupation 2.0000000 2.0000000 # 2p # 22.658300194 .44897518573E-01 # 4.9749914492 .23575465344 # 1.3466519487 .50828613121 # .34729031582 .45821884951 # eigenvalue -.7161735 # occupation 3 * 1.6666667 ############################################################################### * Then I generate the following stream for g92: # HF/GEN Tetst run 0 2 9 -F S 14 1.0 197347.11959 -.28184163023E-04 29558.776324 -.21907068471E-03 6726.9377956 -.11500051437E-02 1905.1637291 -.48260180222E-02 621.37226145 -.17221358226E-01 224.17852083 -.53099042237E-01 87.234531917 -.13789697333 35.916025242 -.28114096672 15.415563071 -.38289777654 6.7358200331 -.24413469399 2.5569609365 -.32911334952E-01 1.1138310004 .24115272055E-02 .44549974207 -.17148852940E-02 .16466803857 .16641631481E-03 S 14 1.0 197347.11959 .63622475516E-05 29558.776324 .49409450159E-04 6726.9377956 .26000984572E-03 1905.1637291 .10919343116E-02 621.37226145 .39388403025E-02 224.17852083 .12360484265E-01 87.234531917 .33873593861E-01 35.916025242 .76642243943E-01 15.415563071 .13666725679 6.7358200331 .13332951903 2.5569609365 -.11442436559 1.1138310004 -.44921371698 .44549974207 -.46114921253 .16466803857 -.13972573436 P 11 1.0 734.58063291 .13461172732E-03 174.10266268 .11647895815E-02 56.410104865 .62228913925E-02 21.298831774 .23990521555E-01 8.8087650181 .71566280999E-01 3.8734203606 .16053699622 1.7478894590 .25856388471 .78248058089 .30564723272 .33863051221 .27306024051 .13832555824 .17291405016 .51441819864E-01 .52370788368E-01 **** 1s and 2s eigenvalues are correct (ie. as described in basis set library) but the 2p ones are not. And, of course, the total energy is greater than mentioned in the basis set library. I tried simpler atoms (like H, Li) which only had s orbitals and those worked ok. Any ideas? Regards, Jussi Eloranta From gotwals@mcnc.org Fri Sep 23 10:59:47 1994 Received: from robin.mcnc.org.mcnc.org for gotwals@mcnc.org by www.ccl.net (8.6.9/930601.1506) id KAA03649; Fri, 23 Sep 1994 10:33:35 -0400 Received: from [128.109.178.39] by robin.mcnc.org.mcnc.org (8.6.9/MCNC/8-10-92) id KAA15107; Fri, 23 Sep 1994 10:33:34 -0400 for Message-Id: <199409231433.KAA15107@robin.mcnc.org.mcnc.org> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 23 Sep 1994 10:35:37 +0500 To: CHEMISTRY@ccl.net From: gotwals@mcnc.org (Bob Gotwals) Subject: Re: CCL:Quantum chem terminology database >Friends, > >Trying to locate a QM terminology database on a gopherserver....stumbled >across it recently, can't seem to relocate it. Found it, sorry for the wasted bandwidth........ FYI: gopher at hackberry.chem.niu.edu From berry Fri Sep 23 15:04:35 1994 Received: for berry@ccl.net by www.ccl.net (8.6.9/930601.1506) id LAA04494; Fri, 23 Sep 1994 11:04:35 -0400 From: "Robby A. Berry" Message-Id: <199409231504.LAA04494@www.ccl.net> Subject: newbird test To: ccl@ccl.net (Computational Chemistry) Date: Fri, 23 Sep 1994 11:04:34 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 3632 Status: O begin 600 newbird15.jpg M_]C_X 02D9)1@ ! 0 0 ! #_VP!# ," @," @,# P,$ P,$!0@%!00$ M!0H'!P8(# H,# L*"PL-#A(0#0X1#@L+$!80$1,4%145# \7&!84&!(4%13_ MVP!# 0,$! 4$!0D%!0D4#0L-%!04%!04%!04%!04%!04%!04%!04%!04%!04 M%!04%!04%!04%!04%!04%!04%!04%!3_P 1" ,@ R # 2( A$! Q$!_\0 M'@ 04! 0$! 0 !0 #! 8' @$("0K_Q !3$ " 0,"! 0$ P8# M!@0# !,! @, !!$%(082,4$3(E%A!W&!D10RH2-"L<'1\!52X0@S8G*"\18D M0Y(T4Z*RTJ,7)51C@[,)1'-TPB9599.4_\0 &P$! (# 0$ M ,$ 0(%!@?_Q ]$0 " 0($ @@% P0! 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essage-Id: <9409231521.AA09800@dylan.newi.ac.uk> To: chemistry@ccl.net Subject: redox potentials Date: Fri, 23 Sep 94 15:21:01 GMT Re: Entropy calaculations with PM3 As a newcomer to semi-empirical MO calcs, can anyone help with 2 basic questions. 1. I believe that MOPAC/PM3 can calculate entropies as well as enthalpies. I need to know how to do it and are the results meaningful. I know that the enthalpy calcs are pretty good, but I have no idea about entropy. Is it a waste of time to try and calculate free energy changes from delta H and delta S? 2. How can I simulate hydration of the structures? I am using Chem-x on a MAC Quadra, which has MOPAC 6.43. I would really appreciate any help you can give to a novice. Paul Heelis North East Wales Institute UK Heelisp@NEWI.AC.UK From WORSNOP@chem1.chem.dal.ca Fri Sep 23 11:15:00 1994 Received: from Snoopy.UCIS.Dal.CA for WORSNOP@chem1.chem.dal.ca by www.ccl.net (8.6.9/930601.1506) id KAA03004; Fri, 23 Sep 1994 10:09:22 -0400 Received: from chem1.chem.dal.ca (CHEM1.Chem.Dal.Ca [129.173.17.47]) by Snoopy.UCIS.Dal.CA (8.6.8.1/8.6.6) with SMTP id LAA01246; Fri, 23 Sep 1994 11:08:57 -0300 Message-Id: <199409231408.LAA01246@Snoopy.UCIS.Dal.CA> Received: from CHEM1/MERCURYQUEUE by chem1.chem.dal.ca (Mercury 1.1); Fri, 23 Sep 94 11:09:02 -0400 From: "S. Kent Worsnop" To: topper@cooper.edu Date: Fri, 23 Sep 1994 11:08:31 AST Subject: CCL: High school students and the CCL. CC: chemistry@ccl.net X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail v3.1 (R1) I know this isn't strictly about computational chemistry but I feel that I have to answer Dr. Topper's message: Robert Topper wrote: :That said; I realize that Dan and his friends are getting a lot of :useful information without having to hit the library by asking about :their assigned elements on the CCL...but is this a good thing? :Last year, no less than 20 students (all in the same class) logged :into NEWTON asking for enough information to write 3-page reports :on their assigned elements...tungsten, chlorine, cadmium, etc.... :In the end, we (the volunteers working the chemistry section) :determined that we could not, and would not, honor such requests. I read this message and liked a few things Dr. Topper wrote but have to disagree strongly with the above. True there are the traditional sources of information which one can find information on the elements. However due to the age of information many new non- traditional sources of information are now opening up. The CCL is one of these new forms. The CCL might be more convenient than a library true but it allows people from all around the world to gather knowledge. Students should be encouraged, not discouraged, to use these types of sources. It is true that we shouldn't forget the use of libraries however usually for a 3 page report a student can't wait the 1-4 weeks it takes to get an interlibrary loan. Also by saying that you cannot give out information because you don't believe the CCL a valid form of research I would say you are being hypocritical. If it is not a valid form then why does the CCL exist at all? You don't need a Ph.D. or M. Sc. to do research on the net. As I was reading Dr. Topper's message another irony hit me. He told about a project he had done where he went out and interviewed professionals in a field for information. What does he think the students who use the CCL are doing? They are interviewing professionals. True they don't have to leave the comfort of their own home yet they are doing the exact same thing Dr. Topper did earlier in his career. So I must strongly disagree with alot of Dr. Topper's suggestions. If a student uses the CCL or something else for a project I encourage you to give them some information. However do not just give them knowledge also suggest to them books that might be valid or articles they can look up. This way we allow a symbiotic relationship between the research done on electronic media and that done in the print media. With that said I must say though that the CCL is not a place to find information about certain elements. It is a list for computational chemistry and I am sure if students had projects on this aspect of chemistry they would be welcomed. Kent Worsnop, B.SC. (Graduate Student) Dalhousie University Halifax, NS. Canada From heelisp@newi.ac.uk Fri Sep 23 11:59:52 1994 Received: from dylan.newi.ac.uk for heelisp@newi.ac.uk by www.ccl.net (8.6.9/930601.1506) id LAA05043; Fri, 23 Sep 1994 11:23:54 -0400 Received: by dylan.newi.ac.uk (5.57/25-eef) id AA09965; Fri, 23 Sep 94 16:24:40 GMT From: Paul F Heelis Message-Id: <9409231624.AA09965@dylan.newi.ac.uk> To: chemistry@ccl.net Subject: redox potentials Date: Fri, 23 Sep 94 16:24:30 GMT Dear Netters, I am measuring one-electron reduction potentials of quinones. I would like to correlate the results from a series of quinones with some calcs using mopac. The system is therefore:- Q + e- + H+ ----------> QH. (neutral radical) what is the best approach? I am using Chem-x on a MAC Quadra, which has MOPAC 6.43. I would really appreciate any help you can give. Paul Heelis North East Wales Institute UK Heelisp@NEWI.AC.UK From laidig@pg.com Fri Sep 23 12:05:19 1994 Received: from oldspice.pg.com for laidig@pg.com by www.ccl.net (8.6.9/930601.1506) id LAA04518; Fri, 23 Sep 1994 11:05:09 -0400 Received: from pandora by oldspice.pg.com (8.6.9/8.6.9) with SMTP id LAA06451 for <@oldspice.pg.com:chemistry@ccl.net>; Fri, 23 Sep 1994 11:00:29 -0400 id LAA06451; Fri, 23 Sep 1994 11:00:29 -0400 Received: from morpheus.pg.com by pandora via SMTP (940715.SGI.52/930416.SGI.AUTO) for @oldspice.pg.com:chemistry@ccl.net id AA14994; Fri, 23 Sep 94 11:07:26 -0400 Received: by morpheus (931110.SGI/930416.SGI.AUTO) for @pandora.pg.com:chemistry@ccl.net id AA01181; Fri, 23 Sep 94 11:07:26 -0400 From: "Bill Laidig" Message-Id: <9409231107.ZM1179@morpheus.pg.com> Date: Fri, 23 Sep 1994 11:07:23 -0400 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: chemistry@ccl.net Subject: BS/MS Computational Chemists? Cc: laidig@morpheus.pg.com Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 All, I was wondering if there are any resources on the Internet for locating BS/MS chemists interested in computational chemistry? I have periodically looked through the positions.offered and positions.wanted files on www.ccl.net, but these are almost always by and for Ph.D.'s. I don't know if any other readers of CCL are in the same situation, but our computational chemists typically hire BS level scientists (chemists, physicists or computational people) as Research Associates (BTW - I am currently looking to hire a BS chemist). After training such people do a lot of our day to day research: they run jobs (in my case usually G92 or CHARMm), process data using PC/Mac software such as Excel, assist in interpreting the data, etc. Unfortunately, the RA's we select usually know next to nothing about computational chemistry. This means that training is a lengthy process and we have a 6 mo. - 1 yr. minimum period where these people make little contributions. What I would like is to be able to find individuals who have some molecular modeling background and/or are eager to work in this area. I will summarize to the list if I get any replies about such resources. Thanks, Bill Laidig -- ****************************************************************************** * "Like jewels in a crown, the precious stones glittered in the queen's * * round metal hat." - Jack Handey * * * * Bill Laidig * * The Procter & Gamble Co. tel 513-627-2857 fax - 1233 * * Miami Valley Laboratories laidig@pg.com (preferred) * * P.O. Box 398707 laidigwd@pg.com * * Cincinnati, OH 45239-8707 laidig@qtp.ufl.edu * ****************************************************************************** From john@cv1.chem.purdue.edu Fri Sep 23 13:00:05 1994 Received: from mentor.cc.purdue.edu for john@cv1.chem.purdue.edu by www.ccl.net (8.6.9/930601.1506) id MAA06555; Fri, 23 Sep 1994 12:41:21 -0400 Received: from cv1.chem.purdue.edu by mentor.cc.purdue.edu (5.61/Purdue_CC) id AA27173; Fri, 23 Sep 94 11:41:18 -0500 Received: by cv1.chem.purdue.edu (931110.SGI.ANONFTP/931108.SGI.ANONFTP) for @mentor.cc.purdue.edu:chemistry@ccl.net id AA28066; Fri, 23 Sep 94 11:40:45 -0500 Date: Fri, 23 Sep 94 11:40:45 -0500 From: john@cv1.chem.purdue.edu (John J. Nash) Message-Id: <9409231640.AA28066@cv1.chem.purdue.edu> To: chemistry@ccl.net Subject: GAMESS Parallel Dear All, I remember a discussion some months ago regarding a parallel version of GAMESS. Could someone please refresh my memory about this? If it exists, where it can be obtained, etc.? Thanks in advance, John J. Nash Purdue University john@cv1.chem.purdue.edu From lim@rani.chem.yale.edu Fri Sep 23 13:05:02 1994 Received: from rani.chem.yale.edu for lim@rani.chem.yale.edu by www.ccl.net (8.6.9/930601.1506) id MAA06773; Fri, 23 Sep 1994 12:58:58 -0400 Received: by rani.chem.yale.edu; Fri, 23 Sep 94 12:58:24 -0400 From: Dongchul Lim Message-Id: <9409231658.AA10196@rani.chem.yale.edu> Subject: Re: CCL:High school students and the CCL. To: chemistry@ccl.net (Computational Chemistry) Date: Fri, 23 Sep 94 12:58:23 EDT In-Reply-To: <199409231408.LAA01246@Snoopy.UCIS.Dal.CA>; from "S. Kent Worsnop" at Sep 23, 94 11:08 am X-Mailer: ELM [version 2.3 PL11] S. Kent Worsnop writes: [...] > The CCL might be more convenient than a library true but it allows > people from all around the world to gather knowledge. Students > should be encouraged, not discouraged, to use these types of sources. > It is true that we shouldn't forget the use of libraries however > usually for a 3 page report a student can't wait the 1-4 weeks it > takes to get an interlibrary loan. Also by saying that you cannot > give out information because you don't believe the CCL a valid form > of research I would say you are being hypocritical. If it is not a > valid form then why does the CCL exist at all? You don't need a > Ph.D. or M. Sc. to do research on the net. > I do not agree with Mr. Worsnop's oppinion. The Computational Chemistry Mailing List is not meant to be abused by high school students to do their homework. They can get much better information from encyclopedia. Asking simplistic questions like "what is cesium?" only reveals that those students have not made any efforts before they went to a computer terminal. In order to maintain the list as a forum for professional chemists to exchange their ideas and information, I suggest that any improper use of this list should be strongly discouraged. -D.L. From noy@tci002.uibk.ac.at Fri Sep 23 13:07:50 1994 Received: from uibk.ac.at for noy@tci002.uibk.ac.at by www.ccl.net (8.6.9/930601.1506) id MAA06088; Fri, 23 Sep 1994 12:21:48 -0400 Received: from tci002.uibk.ac.at by uibk.ac.at with SMTP id AA07745 (5.65c/IDA-1.4.4 for ); Fri, 23 Sep 1994 18:21:45 +0200 Received: by tci002.uibk.ac.at (AIX 3.2/UCB 5.64/CFIBK-2e.AIX) id AA38470; Fri, 23 Sep 1994 18:21:43 +0200 From: noy@tci002.uibk.ac.at (Teerakiat Kerdcharoen) Message-Id: <9409231621.AA38470@tci002.uibk.ac.at> Subject: the first C in CCL... To: chemistry@ccl.net Date: Fri, 23 Sep 1994 18:21:41 +0200 (DFT) In-Reply-To: <9409230452.AA10718@fozzie.chem.wisc.edu> from "John R. Nash" at Sep 22, 94 11:44:51 pm X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 2250 : Just an observation. There seems to be a rise in the number of : posts that do not deal with COMPUTATIONAL chemistry. I do not want to : discourage people from soliciting general chemistry information on the net, : but this really isn't the proper forum for it. I don't know of a listserv : list offhand, but sci.chem serves the purpose for those with USENET access. : Does anyone know if a chemistry (general) mailing list exists? : : : -===-John R. Nash-==-nash@chem.wisc.edu-==-UW-Madison Chem. Dept-===- Hallo cyberchemists, As suggested by J.R. Nash that other topics rather than computational chemistry may be posted elsewhere, I would like to refer to some of existing resources for asking questions in some chemistry fields. 1. Chemical Conference on the internet (CHEMCONF) to subscribe, send one-line message to listserve@umdd.bitnet subscribe CHEMCONF your-name 2. Chemical Informations mailing lists (CHMINF-L) for discussion of methods in storing chemical informations, chemical databases and chemical retrieval system. to subscribe, send one-line message to listserv@iubvm.bitnet subscribe CHMINF-L your-name 3. Chemical Educations to subscribe, send one-line message to listserv@uwf.bitnet subscribe CHEMED-L your-name 4. Water Science Networks for discussion of computer simulations, experimental methods and else relevant to water or aqueous system. to subscribe, send one-line message to listserv@gibbs.oit.unc.edu subscribe WATER your-name Hope this is informative and helpful somehow. take care, Teerakiat ---------------------------------------------------------------------------- Teerakiat Kerdcharoen (NOY) Institute of General and Inorganic and Theoretical Chemistry Innrain 52a, A-6020 Innsbruck AUSTRIA e-mail: noy@tci2.uibk.ac.at, noy@tci.uibk.ac.at, c72454@cx.uibk.ac.at : noy@atc.atccu.chula.ac.th, noy@atc2.atccu.chula.ac.th ( Bangkok ) Research : Molecular Dynamics simulations : Computer Aided Molecular/Material Designs ----------------------------------------------------------------------------- *** I have no past and no future. I just have today. From waller@thor.herl.epa.gov Fri Sep 23 13:59:55 1994 Received: from thor.herl.epa.gov for waller@thor.herl.epa.gov by www.ccl.net (8.6.9/930601.1506) id NAA06987; Fri, 23 Sep 1994 13:05:48 -0400 Received: by thor.herl.epa.gov (931110.SGI/1.34) id AA01009; Fri, 23 Sep 94 13:05:35 -0400 Date: Fri, 23 Sep 1994 13:05:35 -0400 (EDT) From: "Dr. Chris L. Waller" Subject: Re: CCL:redox potentials To: Paul F Heelis Cc: chemistry@ccl.net In-Reply-To: <9409231624.AA09965@dylan.newi.ac.uk> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Some hopefully helpful refs: Luke and Loew Int. J. Quantum Chem. Symp. 12, 99 (1986) Luke et al. JACS 109, 1307 (1987) Luke et al. JACS 110, 3396 (1988) and last but not least... Waller and McKinney J. Comp. Chem. 14, 1575 (1993) CW ******************************************************************** *Chris L. Waller, Ph.D. PHONE 919-541-7976* *Research Chemist FAX 919-541-5394* *waller@thor.herl.epa.gov * *Pharmacokinetics Branch (MD-74) * *ETD/HERL/USEPA * *Research Triangle Park, NC 27711 * * * *Disclaimer: Mention of trade names or products does not constitute* *endorsement by the United States Environmental Protection Agency. * ******************************************************************** From djh@ccl.net Fri Sep 23 14:03:00 1994 Received: from xipe.ccl.net for djh@ccl.net by www.ccl.net (8.6.9/930601.1506) id NAA07538; Fri, 23 Sep 1994 13:32:46 -0400 From: David Heisterberg Received: for djh@ccl.net by xipe.ccl.net (8.6.9/920428.1525) id NAA01620; Fri, 23 Sep 1994 13:32:45 -0400 Date: Fri, 23 Sep 1994 13:32:45 -0400 Message-Id: <199409231732.NAA01620@xipe.ccl.net> To: john@cv1.chem.purdue.edu Subject: Re: CCL:GAMESS Parallel Cc: chemistry@ccl.net Content-Length: 1023 >I remember a discussion some months ago regarding a parallel version of >GAMESS. Could someone please refresh my memory about this? If it exists, >where it can be obtained, etc.? The standard version of GAMESS, available by request from Dr. Mike Schmidt (mike@si.fi.ameslab.gov), is ready to run in parallel using TCGMSG, available via anonymous ftp from ftp.tcg.anl.gov. Let me put in a plug for the efforts of the people down the hall. Trollius LAM (local area multicomputer) is available via ftp from tbag.ccl.net. LAM implements its own message- passing API, as well as PVM and MPI. It also allows for very easy direct socket communication which I use for GAMESS. LAM runs on a variety of machines, and if anyone would like to use it for parallel GAMESS, I can email the LAM wrapper routines. -- David J. Heisterberg (djh@ccl.net) Gee, it's so beautiful, I gotta The Ohio Supercomputer Center give somebody a sock in the jaw. Columbus, Ohio -- Little Skippy (Percy Crosby) From och6@bwco.com Fri Sep 23 14:59:50 1994 Received: from bwco.com for och6@bwco.com by www.ccl.net (8.6.9/930601.1506) id OAA09119; Fri, 23 Sep 1994 14:33:32 -0400 From: Received: by bwco.com (5.65/DEC-Ultrix/4.3) id AA07329; Fri, 23 Sep 1994 14:28:20 -0400 Date: Fri, 23 Sep 1994 14:28:20 -0400 Message-Id: <9409231828.AA07329@bwco.com> To: chemistry@ccl.net Subject: CCL:High school students and the CCL. Another 2 cents on CCL:High school students and the CCL. This is a Computational Chemistry List, not a General Chemistry Information List. Anyone with legitimate questions regarding the theory and practice of computational chemistry should be encouraged to post to the list. However, those with questions outside the scope just described, should seek out and post their questions to more appropriate forums. Part of learning to use a new research tool is learning to use it correctly. Jim Bentley From dnsipc@vigyan.iisc.ernet.in Fri Sep 23 15:06:03 1994 Received: from sangam.ncst.ernet.in for dnsipc@vigyan.iisc.ernet.in by www.ccl.net (8.6.9/930601.1506) id OAA08234; Fri, 23 Sep 1994 14:02:12 -0400 From: Received: from soochak.ncst.ernet.in (soochak.ncst.ernet.in [144.16.11.100]) by sangam.ncst.ernet.in (8.6.8.1/8.6.6) with ESMTP id XAA20799 for ; Fri, 23 Sep 1994 23:31:29 +0500 Received: from nic.iisc.ernet.in (twisha.ece.iisc.ernet.in [144.16.64.4]) by soochak.ncst.ernet.in (8.6.8.1/8.6.5) with SMTP id XAA08050 for ; Fri, 23 Sep 1994 23:30:20 +0530 Received: by nic.iisc.ernet.in (ERNET-IISc/AT&T UNIX SYS V.3.2) id AA21563; Fri, 23 Sep 94 23:32:15 EST Received: by vigyan.iisc.ernet.in (smail2.3) id AA29438; 23 Sep 94 23:13:17 EST (Fri) To: chemistry@ccl.net Subject: chemical shift tensor Date: 23 Sep 94 23:13:17 EST (Fri) Message-Id: <9409232313.AA29438@vigyan.iisc.ernet.in> D.N. Sathyanarayana Department of Inorganic & Physical Chemistry INDIAN INSTITUTE OF SCIENCE BANGALORE 560 012, INDIA E-mail: dnsipc@vigyan.iisc.ernet.in ------------------------------------------------------------------------------ I would like to know if quantum chemical calculations (ab initio or any semi-empirical) for the diagonal elements of CARBON-13 chemical shift tensors of alkyl substituted pyridines (e.g. 2-ethyl pyridine) are available in the literature. I would greately appreciate receiving the concerned references. From mulcrone@luigistoaster.pds.charlotte.nc.us Fri Sep 23 15:59:59 1994 Received: from luigistoaster.pds.charlotte.nc.us for mulcrone@luigistoaster.pds.charlotte.nc.us by www.ccl.net (8.6.9/930601.1506) id PAA11301; Fri, 23 Sep 1994 15:58:38 -0400 Received: by luigistoaster.pds.charlotte.nc.us (5.65/DEC-Ultrix/4.3) id AA15988; Fri, 23 Sep 1994 15:58:39 -0400 Date: Fri, 23 Sep 1994 15:58:39 -0400 From: mulcrone@luigistoaster.pds.charlotte.nc.us (The Man) Message-Id: <9409231958.AA15988@luigistoaster.pds.charlotte.nc.us> To: CHEMISTRY@ccl.net Subject: please stop! Dear listserv members: Please calm down! I did not mean to start a war by asking a question that was too simple! Mr. Robert Topper mailed the list several days ago saying that the list is not a place for someone like me to do research like I was doing. I replied off of the list that my intentions were misunderstood. My intentions were not to MAKE other people do my work for me. I was simply asking where I could find some good info. I do realize that my request was not entirely clear, and I am very sorry for any confusion. I did however get some very useful info about resources in general and about my two elements off of the listserv. I am very thankful to those who replied. I attend a school that is now almost entirely computer operated. My teachers advocate the use of computers as resource tools. Many people get very useful info about many topics off of listservs. I just tried to do the same thing, and this listserv is the only listserv that I found that has anything to do with chemistry whatsoever! As I wrote to Mr. Topper (and please don't take any of this the wrong way:) I think the listserv is designed so that anyone can post a message that would like to. People on the listserv are not required to reply, although they can if they wish. I am very thankful that I did get some responses to my question, because I mailed the list not expecting to get anything! Also, (and again--don't take anything I say the wrong way), you do have some people on this list that would like to know more about the elements scandium and cesium. I was overwhelmed with responses asking me to forward what I got on these two elements to them. They just wanted to learn, just as I did. Face it--pretty soon our whole society is going to be computer dirven. (Yes, even libraries!!!--They already are!) I think the internet and especially this listserv are both excellent ways to get a head start on the future. Thank you all for reading all of my gibberish. I sincerely hope nobody took anything that I said the wrong way. I did not mean to offend anyone's intlligence by asking a question that was too simple. I have always been taught that there are no stupid questions. That is why I felt comfortable asking all of you a simple one. That is, until now. I feel that I have learned that there ARE some stupid questions, and I just asked two of them. I am thankful to those who mailed me responses, and I hope that those people will agree with me (at least a little bit) that this listserv is a very valuable learning tool. You just discouraged another young chemist from learning what you all already know and take for granted. I am sorry I wasted your time. Dan mulcrone@luigistoaster.pds.charlotte.nc.us From cletner@remcure.bmb.wright.edu Fri Sep 23 16:01:22 1994 Received: from remcure.bmb.wright.edu for cletner@remcure.bmb.wright.edu by www.ccl.net (8.6.9/930601.1506) id PAA09994; Fri, 23 Sep 1994 15:03:50 -0400 Received: by remcure.bmb.wright.edu (931110.SGI/921111.SGI.AUTO) for CHEMISTRY@ccl.net id AA09813; Fri, 23 Sep 94 14:54:01 -0700 Date: Fri, 23 Sep 1994 14:09:34 -0700 (PDT) From: Charles Letner Subject: HS questions and CCL To: Computational Chemistry List Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello all, Two threads have appeared in the last few days that are related. The first is the the questions on what is cesium, etc. from HS students and the second is appropriate use of the CCL. I shall risk posting this even though I myself know that it is not "computational chemistry". There is little doudt that the HS "what is cesium" is inappropriate to this list and that had the students bothered to check the library or their chemistry text this question would not be needed. However, what is the correct response to this. One response is to ignore it and another is to give the requested information. I propose another way to handle the situation. First, isn't at least good that these students are trying to use new approaches to old problems? Who on this list wasn't assigned a similar project at some point in their education? Here however is the real link between inappropriate posts and the HS questions. It is a question of education. We have all been quilty of inappropriate post at one time or another. Many times there wasn't the awareness that the post wasn't really appropriate for this list. We probably learned this though flames. Now, I am in NO WAY suggesting that we should flame thse people. Instead I suggest that a better way is the polite way. Let's try and educate these HS students as to proper net etiquette and how they might find the proper place for their request. Afterall, isn't that a really good lesson if you plan on using the net effectively? Instead explain that a more concise question is needed and that if it is a computational chemistry question (hey we might even educate a few people about what computational chemistry is, not a bad thing) this would be an appropriate place to ask. As implied, a basic description of what computation chemistry would not be a bad idea. On the other hand if it is a general chemistry question they could try looking at the various news groups to find a more appropriate place to post. I don't really believe we should tell them the exact place to look because then they have not learned to use the net to find usefull information. Yes, this does require more time on their part but if all they wanted was the quick fix, do we really want to answer the question? Futher I think their teachers would be happier that they had to learn to use a new resource to find information. As for non-HS post a similar type of message might also be more usefull than a flame that typically only serves to embarrass or make the receiver mad. And now for the extinquisher. I know this is not CC. However, I do think it is reasonable for the community of user that subscribe to this list. We all to often see general flames about inappropriate post and even the occassional flame war (AKA, the what is ? email address) that gets way out of hand. It is easy to flame because there is no personal contact with the person being flamed. Aren't we more civilized than this? I hope so! and with that I sit back and wait, I know they will come... Bets regards to all, even those who will flame me, :) Chuck Charles Letner Wright State University Department of Biochemistry Dayton, OH 45435 e-mail: cletner@remcure.bmb.wright.edu From stoutepf@chemsci1.es.dupont.com Fri Sep 23 16:59:57 1994 Received: from gatekeeper.es.dupont.com for stoutepf@chemsci1.es.dupont.com by www.ccl.net (8.6.9/930601.1506) id QAA11848; Fri, 23 Sep 1994 16:07:20 -0400 Received: by gatekeeper.es.dupont.com; id AA16212; Fri, 23 Sep 94 16:06:30 -0400 Received: from [138.196.64.95] (chem95.es.dupont.com) by chemsci1.es.dupont.com (4.1/SMI-4.1) id AA14801; Fri, 23 Sep 94 16:03:42 EDT Message-Id: <9409232003.AA14801@chemsci1.es.dupont.com> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Reply-To: stoutepf@chemsci1.es.dupont.com X-Organization: The Du Pont Merck Pharmaceutical Company X-Mailer: Eudora 1.4 Date: Fri, 23 Sep 1994 16:06:14 -0500 To: chemistry@ccl.net From: stoutepf@chemsci1.es.dupont.com (Pieter Stouten) Subject: Summary - VDW Collapse Cc: hodgkine@prince.mm.wyeth.com (Edward Hodgkin) The summary of responses about "van der Waals" collapse that Edward Hodgkin posted was very interesting. I may have overlooked it in the responses, but was wondering if anybody had suggested that the shrinking effect maybe be due partially to charged interactions in the absence of solvent rather than van der Waals collapse. With different GROMOS charge sets (one with net residue charges intended for simulations in explicit water, one with neutral residues for vacuum simulations) I noticed a more pronounced skrinking effect with the charged set. Anybody care to comment ? Cheers, Pieter. Pieter Stouten, Senior Research Scientist || Computer Aided Drug Design Group || The Du Pont Merck Pharmaceutical Company || Adventures get spoiled P.O. Box 80353, Wilmington, DE 19880-0353 || by being reduced to data Phone: +1 (302) 695 3515 || -- Fax: +1 (302) 695 2813 || Poul Anderson E-mail: stoutepf@chemsci1.es.dupont.com || Internet Shogi Server: kzinti || From sling@euclid.chem.washington.edu Fri Sep 23 17:59:54 1994 Received: from euclid.chem.washington.edu for sling@euclid.chem.washington.edu by www.ccl.net (8.6.9/930601.1506) id RAA13113; Fri, 23 Sep 1994 17:18:24 -0400 Received: by euclid.chem.washington.edu (AIX 3.2/UCB 5.64/4.03) id AA29048; Fri, 23 Sep 1994 14:17:21 -0700 Date: Fri, 23 Sep 1994 14:17:21 -0700 From: sling@euclid.chem.washington.edu (Song Ling) Message-Id: <9409232117.AA29048@euclid.chem.washington.edu> To: CHEMISTRY@ccl.net Subject: High school projects I hate to make it sound like a debate, but I support Prof. Topper's suggestions. Students, and "professionals" alike, have to do their independent work, as well as working in groups and posting messages on the net like this one - I certainly don't object to all postings >from high school students, but they must know that this is still not yet one of those "normal" or "traditional" sources for information. Can we assume that every family can afford for a personal computer and have it connected to the cyberspace? If not, how could the teachers be sure that the play is fair? From epw@ppco.com Fri Sep 23 18:01:27 1994 Received: from ppco.com for epw@ppco.com by www.ccl.net (8.6.9/930601.1506) id RAA13436; Fri, 23 Sep 1994 17:50:45 -0400 Received: from epwpc.ppco.com by ppco.com (/ ppco.1.0) id AA10040; Fri, 23 Sep 1994 16:49:58 -0500 Message-Id: <9409232149.AA10040@ppco.com> X-Sender: epw@charon.ppco.com Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 23 Sep 1994 16:52:56 +0100 To: mulcrone@luigistoaster.pds.charlotte.nc.us (The Man), CHEMISTRY@ccl.net From: epw@ppco.com (Dr. Eric P. Wallis) Subject: Re: CCL:please stop! X-Mailer: Dan, I think that you are a very bright young man. I am glad that you had the guts to use the internet and ask questions about chemistry. I hope that this little episode won't dampen your spirits. Some people like to think that they are above certain questions. I won't take this any further. I am glad that you wrote to this listserv. Good luck in chemistry. I hope that when my children are older, they will have the ability and desire to search for information in many places like you. Dr. Wallis At 03:58 PM 9/23/94 -0400, The Man wrote: >Dear listserv members: > >Please calm down! I did not mean to start a war by asking a question that >was too simple! > >Mr. Robert Topper mailed the list several days ago saying that the list is >not a place for someone like me to do research like I was doing. I replied >off of the list that my intentions were misunderstood. > >My intentions were not to MAKE other people do my work for me. I was simply >asking where I could find some good info. I do realize that my request was >not entirely clear, and I am very sorry for any confusion. > >I did however get some very useful info about resources in general and about >my two elements off of the listserv. I am very thankful to those who replied. > >I attend a school that is now almost entirely computer operated. My teachers >advocate the use of computers as resource tools. Many people get very useful >info about many topics off of listservs. I just tried to do the same thing, >and this listserv is the only listserv that I found that has anything to do >with chemistry whatsoever! > >As I wrote to Mr. Topper (and please don't take any of this the wrong way:) > >I think the listserv is designed so that anyone can post a message that >would like to. People on the listserv are not required to reply, although >they can if they wish. I am very thankful that I did get some responses to >my question, because I mailed the list not expecting to get anything! > >Also, (and again--don't take anything I say the wrong way), you do have some >people on this list that would like to know more about the elements >scandium and cesium. I was overwhelmed with responses asking me to forward >what I got on these two elements to them. They just wanted to learn, just as >I did. > >Face it--pretty soon our whole society is going to be computer dirven. (Yes, >even libraries!!!--They already are!) I think the internet and especially >this listserv are both excellent ways to get a head start on the future. > >Thank you all for reading all of my gibberish. I sincerely hope nobody >took anything that I said the wrong way. I did not mean to offend anyone's >intlligence by asking a question that was too simple. I have always been >taught that there are no stupid questions. That is why I felt comfortable >asking all of you a simple one. That is, until now. I feel that I have learned >that there ARE some stupid questions, and I just asked two of them. I am >thankful to those who mailed me responses, and I hope that those people >will agree with me (at least a little bit) that this listserv is a very >valuable learning tool. You just discouraged another young chemist from >learning what you all already know and take for granted. > >I am sorry I wasted your time. > >Dan > >mulcrone@luigistoaster.pds.charlotte.nc.us > >---Administrivia: This message is automatically appended by the mail exploder: >CHEMISTRY@ccl.net -- everyone | CHEMISTRY-REQUEST@ccl.net -- coordinator >MAILSERV@ccl.net: HELP CHEMISTRY | Gopher: www.ccl.net 73 >Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive search >http://www.ccl.net/chemistry.html | for info send: HELP SEARCH to MAILSERV > > *************************************************************** * Eric P. Wallis, Ph.D * * Computational Chemistry * * Phillips Petroleum Company Office (918)-661-7956 * * 331A PL PRC FAX: (918) 662-1097 * * Bartlesville, OK 74004 email: epw@ppco.com * *************************************************************** From topper@cooper.edu Fri Sep 23 18:59:53 1994 Received: from magnum.cooper.edu for topper@cooper.edu by www.ccl.net (8.6.9/930601.1506) id SAA14553; Fri, 23 Sep 1994 18:40:11 -0400 Received: from zeus (zeus.cooper.edu) by magnum.cooper.edu with SMTP id AA04297 (5.65c/IDA-1.4.4 for ); Fri, 23 Sep 1994 18:40:18 -0400 Received: by zeus id AA24284 (5.67b/IDA-1.5); Fri, 23 Sep 1994 18:39:20 -0400 Date: Fri, 23 Sep 1994 18:39:20 -0400 From: Robert_Topper Message-Id: <199409232239.AA24284@zeus> To: CHEMISTRY@ccl.net, topper@cooper.edu Subject: CCL:please stop! Content-Length: 1717 I'm sorry that my comments were so thoroughly misunderstood my so many subscribers...but especially, that Dan misunderstood. All I really meant to do was lure the students away from a research-oriented forum (Computational Chemistry List) and towards an education-oriented forum that I field questions in (Newton). I thought that this would be for everyone's benefit, especially Dan's. I also think he's a bright individual. Ultimately, though, there are lots of appropriate places on the Internet for high-school students to ask scientists about chemistry (I believe several were suggested already), but the CCL is not one of them. I have corresponded personally with Dan, and I think that he & I have reached a friendly understanding...I volunteered to work with him, his friends, and his teachers, to help them with any chemistry- related problems that I could. So I hope that this will be the last note to CCL on this matter, and we can get back to... C vs FORTRAN! (JUST KIDDING) Best to all, rqt ************************************************************************ Prof. Robert Q. Topper internet: topper@cooper.edu Department of Chemistry phone: (212) 353-4378 The Cooper Union FAX: (212) 353-4341 Cooper Square subway: take the N/R to 8th/NYU New York, NY 10003 USA or the 6 to Astor Place The Cooper Union for the Advancement of Science and Art, established by Peter Cooper in 1859, is a private institution of higher learning where all students receive full-tuition scholarships. ************************************************************************ From djh@ccl.net Fri Sep 23 19:59:52 1994 Received: from xipe.ccl.net for djh@ccl.net by www.ccl.net (8.6.9/930601.1506) id TAA15140; Fri, 23 Sep 1994 19:57:09 -0400 From: David Heisterberg Received: for djh@ccl.net by xipe.ccl.net (8.6.9/920428.1525) id TAA01801; Fri, 23 Sep 1994 19:57:08 -0400 Date: Fri, 23 Sep 1994 19:57:08 -0400 Message-Id: <199409232357.TAA01801@xipe.ccl.net> To: chemistry@ccl.net Subject: Parallel GAMESS benchmark Content-Length: 1609 As a point on the curve, these are times for running a modified version of the GAMESS bench01 job -- an SCF calculation of sila- cyclopropane with hydrogens replaced by fluorine and a TZP basis set. There are 201 basis functions and 42,057,076 2-e integrals stored. The systems are DEC Alpha 3000/300s running OSF/1 in multi-user mode, with X and full networking running, but no other users. They are connected by FDDI and, currently, a Gigaswitch. #CPUs cpu time real time efficiency (based on node 0 only real time) 1 1798 sec 2746 sec 1.00 2 903 1415 0.97 3 545 988 0.93 4 442 823 0.83 7 296 587 0.67 8 267 562 0.61 10 235 497 0.55 Geometry optimizations tend to scale up especially well due to the time spent doing the integral derivatives. MCSCF hasn't performed as well for me. But parallel post-scf is a fairly new development and I think GAMESS is the only readily-available general purpose code to attack this problem. The fairly sharp drop in efficiency from 3 to 4 processors, and >from 7 to 8, is due to the tree-structured communication scheme, which is at it's best with 2^n - 1 processors. -- David J. Heisterberg (djh@ccl.net) Gee, it's so beautiful, I gotta The Ohio Supercomputer Center give somebody a sock in the jaw. Columbus, Ohio -- Little Skippy (Percy Crosby)