From haney@haney.hbond.com Fri May 24 09:49:22 1996 Received: from haney.hbond.com for haney@haney.hbond.com by www.ccl.net (8.7.5/950822.1) id JAA10155; Fri, 24 May 1996 09:37:32 -0400 (EDT) Received: by haney.hbond.com (940816.SGI.8.6.9/940406.SGI) id GAA03053; Fri, 24 May 1996 06:37:59 -0700 From: haney@haney.hbond.com (Dr. David N. Haney) Message-Id: <199605241337.GAA03053@haney.hbond.com> Subject: Re: CCL:Biosym and Trajectory files To: ravishan@wesleyan.edu (G. Ravishanker) Date: Fri, 24 May 1996 06:37:58 -0800 (PDT) Cc: CHEMISTRY@www.ccl.net In-Reply-To: <2.2.32.19960522223609.006b8d40@mail.wesleyan.edu> from "G. Ravishanker" at May 22, 96 06:36:09 pm Reply-To: haney@hbond.com X-Mailer: ELM [version 2.4 PL22] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit "G. Ravishanker" wrote: > I am curious to know if there are public domain or Biosym supplied > tools to convert CHARMM DCD files or Amber cor files so that the trajectory > can be viewed using insightII software. Thanks in advance. Some time ago Abdelaziz Yasri wrote about his fortran program that converts AMBER trajectory (from .top and .mdcrd files) to Biosym trajectory (.arc files). This program only works on AMBER formatted trajectory files, and as I recall you lose the energy info which can exist in a Biosym .arc file. Alternatively there is a program, VMD, from the Theoretical Biophysics Group at the University of Illinois, ftp://ftp.ks.uiuc.edu/pub/mdscope/vmd/ which can read AMBER and CHARMM trajectories and display the results (this does not help you do your analysis in InsightII if that is your goal). Another such program is available from the Center for Scientific Computing in FINLAND, although it is less freely available, http://www.csc.fi/lul/chem/scarecrow/jmg_scare.html Your best bet may be to wait for the merged Biosym/MSI to come up with the tool for dealing with CHARMM .dcd files. -- ************** David N. Haney, Ph.D. **************** * Haney Associates Phone - 619-566-1127 * * 12010 Medoc Ln. * * San Diego, CA 92131 Fax - 619-586-1481 * * * ************** Email - haney@hbond.com **************** From owner-chemistry@ccl.net Fri May 24 10:49:23 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id KAA10340; Fri, 24 May 1996 10:07:26 -0400 (EDT) Received: from haney.hbond.com for haney@haney.hbond.com by bedrock.ccl.net (8.7.5/950822.1) id KAA22642; Fri, 24 May 1996 10:07:26 -0400 (EDT) Received: by haney.hbond.com (940816.SGI.8.6.9/940406.SGI) id HAA03122; Fri, 24 May 1996 07:06:23 -0700 From: haney@haney.hbond.com (Dr. David N. Haney) Message-Id: <199605241406.HAA03122@haney.hbond.com> Subject: Re: CCL:Inkjet/Thermal printers To: lrbu00@xd88.kodak.com Date: Fri, 24 May 1996 07:06:23 -0800 (PDT) Cc: chemistry@ccl.net In-Reply-To: <9605231707.ZM13243@xd88.kodak.com> from "lrbu00@xd88.kodak.com" at May 23, 96 05:07:58 pm Reply-To: haney@hbond.com X-Mailer: ELM [version 2.4 PL22] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit John M. McKelvey writes: > Fancy this question coming from a leading company in imaging, BUT, can anyone > point me towards a discussion of the various HP, Epson, and Tektronix printers, > particularly discussions on color reproduction, speed, Post-Script > compatibility > and the like. I have not seen one dealing with the whole subject, but there is a review of the inkjets in the latest Byte. It appears that the HP 1600 has the features that most in a corporate environment would like. The Espon Stylewriter Pro looks like a good second. I have the HP 855 which does nicely for a home office. -- ************** David N. Haney, Ph.D. **************** * Haney Associates Phone - 619-566-1127 * * 12010 Medoc Ln. * * San Diego, CA 92131 Fax - 619-586-1481 * * * ************** Email - haney@hbond.com **************** From owner-chemistry@ccl.net Fri May 24 12:49:26 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id MAA12810; Fri, 24 May 1996 12:43:04 -0400 (EDT) Received: from quimica.urv.es for ricart@quimica.urv.es by bedrock.ccl.net (8.7.5/950822.1) id MAA24613; Fri, 24 May 1996 12:42:48 -0400 (EDT) Received: by quimica.urv.es (AIX 3.2/UCB 5.64/4.03) id AA36000; Fri, 24 May 1996 18:09:14 +0200 From: ricart@quimica.urv.es (Josep M. Ricart) Message-Id: <9605241609.AA36000@quimica.urv.es> Subject: CAT96 Program To: chemistry@ccl.net Date: Fri, 24 May 1996 18:09:13 +0200 (DFT) X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear Colleague: We would like to announce the final program for the "6th International Conference on Theoretical Aspects of Heterogeneous Catalysis", to be held in Tarragona (SPAIN) from 2nd June to 7th June 1996. More information: cat96@quimica.urv.es Web: http://www.quimica.urv.es/~cat96/cat96.html (with abstracts) CAT96 PROGRAM SCHEDULE (PROVISIONAL) Sunday, June 2, 1996 -------------------- 9:00 - 13:00 Registration 13:00 - 15:30 Lunch 15:30 - 19:30 Registration and free time 19:30 - 20:30 Welcome 20:30 - 22:00 Dinner Monday, June 3, 1996 -------------------- Session 1 Chairman: P. S. Bagus 9:00 - 10:00 Conference opening (I0) J. Monge (Madrid, Spain): Heterogeneous catalysis in the oil refining industry: Present and future. 10:00 - 11:00 (I1) W.A. Goddard III(*), F. Faglioni, C. Brandow and C. Kankel (Pasadena, USA): Mechanism of catalytic reactions from ab initio calculations on clusters and surfaces. 11:00 - 11:30 Coffee Session 2 Chairman: J. Sauer 11:30 - 12:30 (I2) U. Wahlgren (Stockholm, Sweden): Model studies of reactions on metal surfaces. 12:30 - 13:00 (C1) G. Blyholder (Fayetteville, USA): Theoretical approach to metal-support interaction on CO/Rh/SiO2. 13:00 - 15:30 Lunch Session 3 Chairman: W. A. Goddard III 15:30 - 16:30 (I3) M. Grunze(*) and A. Pertsin (Heidelberg, Germany): Theoretical and experimental studies of the structure in self-assembling organic adsorbates. 16:30-17:30 (I4) P. S. Bagus (Barcelona, Spain): The electronic structure of oxides and the interaction of oxide surfaces with adsorbates: Analysis of ab initio wave functions. 17:30 - 18:00 Coffee Session 4 Chairman: H. Haber 18:00 - 18:30 (C2) P. Kratzer(*), B. Hammer and J. J. Norskov (Lyngny, Denmark): A theoretical study of CH4 dissociation on pure and gold-alloyed Ni(111) surfaces. 18:30 - 19:00 (C3) M. E. Grillo(*) and M. M. Ramirez de Agudelo (Caracas, Venezuela): Structure and initial interaction of butane and butene isomers in a Pt/H-Mordenite catalyst. 19:00 - 19:30 (C4) I. I. Zakharov(*), I.V. Yudanov and A. N. Startsev (Novosibirsk, Russia): Ab initio study of hydrodesulfurization active centers involving Ni in d6 state. 20:30 - 22:00 Dinner Tuesday, June 4, 1996 --------------------- Session 5 Chairman: D. King 9:00 - 10:00 (I5) D.W. Goodman (Texas, USA): Surface spectroscopic studies of model supported-metal catalysts. 10:00 - 11:00 (I6) P. Paredes-Olivera, E. M. Patrito, H. Sellers(*) and E. Shustorovich (Brookings, USA): Thermodynamic and ab Initio calculations of properties of chemisorbed ions and application to adsorbed sulfur oxide anions. 11:00 - 11:30 Coffee Session 6 Chairman: G. Blyholder 11:30 - 12:00 (C5) P. Sautet(*) and J. F. Paul (Lyon, France): Chemisorption and transformation of hydrocarbons molecules on a Pd(111)surface: a periodic density functional study. 12:00 - 12:30 (C6) M. Witko(*), A. Michalak and K. Hermann (Krakov, Poland): Rehybridization of small hydrocarbon molecules on the Cu(111) surface: ab initio cluster model studies. 12:30 - 13:00 (C7) A. M. Marquez(*) and J. F. Sanz (Sevilla, Spain): Structure of a mononuclear Re catalyst supported on MgO. An ab initio study. 13:00 - 15:30 Lunch Session 7 Chairman: M. Grunze 15:30 - 16:30 (I7) M. Salmeron (Berkeley, USA): Application of the STM to surface chemistry and catalysis studies. 16:30 - 17:00 (C8) K. Jug(*) and G. Geudtner (Hannover, Germany): Comparative studies on the adsorption of small molecules at NaCl and MgO surfaces. 17:00 - 17:30 (C9) H. Yang (Raleigh, USA): Ab initio embedding studies of chemisorption on metal surfaces. 17:30 - 19:30 Poster Session - 1 (P1 - P33) 20:30 - 22:00 Dinner Wednesday June 5, 1996 ---------------------- Session 8 Chairman: D. W. Goodman 9:00 - 10:00 (I8) D. King ( Cambridge, UK): Mechanistic control of a biphasic catalytic reactions: ammonia oxidation on Pt(100). 10:00 - 11:00 (I9) G. Pacchioni (Milano, Italy): Electric field effects in heterogeneous catalysis. 11:00 - 11:30 Coffee Session 9 Chairman: R. Dovesi 11:30 - 12:00 (C10) P. E. Hoggan (Caen, France): Theoretical study of metal oxide catalyst selectivity: hydration versus hydrolysis of e. g. isopropanol and methylbutynol. 12:00 - 12:30 (C11) E. Broclawik (Krakov, Poland): Quantum chemical description of the activation of a hydrocarbon molecule on a metallic active site. 12:30 - 13:00 (C12) H. Sellers and E. Shustorovich(*) (NY, USA): Chemistry of sulfur oxides on transition metal surfaces: BOC-MP analysis. 13:00 - 15:30 Lunch. 15:30 - 19:30 Excursion to Poblet. 20:30 - 22:00 Dinner. Thursday, June 6, 1996 ---------------------- Session 10 Chairman: G. Pacchioni 9:00 - 10:00 (I10) J. Sauer (Berlin, Germany): Interaction of NH3, H2O and CH3OH with broensted sites on zeolite surfaces. Ab initio studies. 10:00 - 11:00 (I11) K. Hermann (Berlin, Germany): Active sites and reactive chemisorption of molecules at metal and oxide surfaces. 11:00 - 11:30 Coffee Session 11 Chairman: O. Gropen 11:30 - 12:00 (C13) J. D. Head (Haway, USA): Are the adsorbate structures on Al surfaces prototypes for catalytic systems? 12:00 - 12:30 (C14) G. M. Zhidomirov(*), A. L. Yakovlev, K. M. Neyman and N. Rosch (Novisibirsk, Russia): Electron-Deficient metal particles in zeolites: A density functional cluster model study. 12:30 - 13:00 (C15) L. G. M. Pettersson(*), M. A. Nygren and M. Nyberg (Stockholm, Sweden) Modelling of chemisorption and reactions on metal oxide surfaces. 13:00 - 15:30 Lunch Session 12 Chairman: U. Wahlgren 15:30 - 16:30 (I12) F. Ruette(*), A. Sierraalta, M. Sanchez and F. Poveda (Caracas, Venezuela): Theoretical simulation of hydrotreatment reactions for oil components. 16:30 - 17:00 (C16) J. Haber(*) and M. Witko (Krakov, Poland): Activation of C-H bond: Quantum chemical studies. 17:00 - 17:30 (C17) P.M. Esteves, C.J.A. Mota and M.A.Chaer Nascimento(*) (Rio de Janeiro, Brazil): Structure and energetics of carbocations adsorbed on zeolites. 17:30 - 19:00 Poster Session - 2 (P34 -P67) 21:00 - ... Conference Dinner Friday, June 7, 1996 -------------------- Session 13 Chairman: K. Hermann 9:00 - 10:00 (I13) R. Dovesi (Torino, Italy): A periodic ab initio approach to chemisorption and its comparison with cluster models. 10:00 - 11:00 (I14) O. Gropen (Tromso, Norway): Methods for calculations of chemisorption of small molecules on heavy metal clusters. 11:00 - 11:30 Coffee Session 14 Chairman: M. Salmeron 11:30 - 12:00 (C18) F. Delbecq(*) and P. Sautet (Lyon, France): Electronic and chemisorptive properties of transition metal alloys: a general trends. 12:00 - 12:30 (C19) A. P. J. Jansen (Eindhoven, The Netherlands): Monte Carlo simulations of oscillations. 12:30 - 13:00 (C20) A. Alvarado (Parsippany, USA): Recent Advances in the application of computational chemistry techniques to industrial catalysis research. 13:00 - 15:30 Lunch Session 15 Chairman: K. Jug 15:30 - 16:30 (I15) M. C. Asensio (Madrid, Spain & Orsay, France): Adsorbate structure determination using Synchrotron Radiation Photoelectron Diffraction. 16:30 - 17:00 (C21) F. Cora(*) and C. R. A. Catlow (London, UK): Supported oxide overlayers: a link between macroscopic and microscopic properties. 17:00 - 17:30 (C22) T. Kluner(*), J. J. Freund, J. Freitag and V. Staemmler (Bochum, Germany): Laser-induced desorption of NO from NiO(100): ab initio- and wave packet calculations. 17:30 - 20:00 Guided visit to Tarragona. 20:00 - 21:00 Concluding remarks and reception at the URV University. 21:30 - Dinner _______________________________________________________________________ From ross@cgl.ucsf.EDU Fri May 24 14:49:26 1996 Received: from socrates.ucsf.EDU for ross@cgl.ucsf.EDU by www.ccl.net (8.7.5/950822.1) id OAA13559; Fri, 24 May 1996 14:22:11 -0400 (EDT) From: Received: (from ross@localhost) by socrates.ucsf.EDU (8.7.3/GSC4.25) id LAA00004 for chemistry@www.ccl.net; Fri, 24 May 1996 11:22:07 -0700 (PDT) Date: Fri, 24 May 1996 11:22:07 -0700 (PDT) Message-Id: <199605241822.LAA00004@socrates.ucsf.EDU> To: chemistry@www.ccl.net Subject: Biosym & trajectory files From: haney@haney.hbond.com (Dr. David N. Haney) > if there are public domain or Biosym supplied > tools to convert CHARMM DCD files or Amber cor files > so that the trajectory > can be viewed using insightII software. Thanks in advance. Some time ago Abdelaziz Yasri wrote about his fortran program that converts AMBER trajectory (from .top and .mdcrd files) to Biosym trajectory (.arc files). This program only works on AMBER formatted trajectory files, and as I recall you lose the energy info which can exist in a Biosym .arc file. This program, amb2arc, is included in amber41/src/contrib/ dir of the AMBER distribution. AMBER info is at http://www.amber.ucsf.edu/amber/ Bill Ross From boyd@chem.iupui.edu Fri May 24 15:49:25 1996 Received: from indyvax.iupui.edu for boyd@chem.iupui.edu by www.ccl.net (8.7.5/950822.1) id PAA14817; Fri, 24 May 1996 15:39:47 -0400 (EDT) Received: from macgw.chem.iupui.edu by INDYVAX.IUPUI.EDU (PMDF V5.0-5 #5862) id <01I535SU8W4G006SLQ@INDYVAX.IUPUI.EDU> for chemistry@www.ccl.net; Fri, 24 May 1996 14:39:41 -0500 Date: Fri, 24 May 1996 14:38:45 -0500 From: Boyd Subject: Re: Cyclohexa1,4diene summary To: OSC CCL Message-id: X-Mailer: Mail*Link SMTP-MS 3.0.2 Content-transfer-encoding: 7BIT CCLers, Alexandre Hocquet (Laboratoire de Chimie Analytique, Paris) recently had a question about some work that was alluded to in a preliminary way in the molecular mechanics paper of Boyd and Lipkowitz, J. Chem. Educ., 59, 269-274 (1982). Alexandre had trouble finding any subsequent references to the work Professors Lipkowitz and Rabideau had done. Because Prof. Lipkowitz is in Europe most of this month, I am supplying the following references: 1. Rabideau, Peter W.; Mooney, Jennifer L.; Lipkowitz, Kenny B., J. Am. Chem. Soc. (1986), 108(26), 8130-4. 2. Rabideau, P. W.; Lipkowitz, K. B.; Nachbar, R. B., Jr., J. Am. Chem. Soc. (1984), 106(11), 3119-23. 3. Raber, Douglas J.; Hardee, Linda E.; Rabideau, Peter W.; Lipkowitz, Kenny B., J. Am. Chem. Soc. (1982), 104(10), 2843-7. 4. Lipkowitz, Kenny B.; Rabideau, Peter W.; Raber, Douglas J.; Schleyer, Paul V.; Kos, Alexander J.; Kahn, Richard A.; Hardee, Linda E., J. Org. Chem. (1982), 47(6), 1002-5. Donald B. Boyd, Ph.D. Research Professor of Chemistry Co-editor, REVIEWS IN COMPUTATIONAL CHEMISTRY Department of Chemistry Indiana University-Purdue University at Indianapolis 402 North Blackford Street Indianapolis, Indiana 46202-3274, U.S.A. Telephone 317-274-6891 Facsimile 317-274-4701 Internet boyd@chem.iupui.edu REVIEWS IN COMPUTATIONAL CHEMISTRY Home Page on the World Wide Web URL http://chem.iupui.edu/~boyd/rcc.html From polowin@hyper.hyper.com Fri May 24 16:01:08 1996 Received: from www.hyper.com for polowin@hyper.hyper.com by www.ccl.net (8.7.5/950822.1) id OAA13748; Fri, 24 May 1996 14:50:20 -0400 (EDT) Received: from hyper.hyper.com (hyper.hyper.com [204.50.97.9]) by www.hyper.com (8.6.12/8.6.12) with SMTP id OAA01439 for <@www.hyper.com:CHEMISTRY@www.ccl.net>; Fri, 24 May 1996 14:58:59 -0400 Received: by hyper.hyper.com (920330.SGI/920502.SGI) for @www.hyper.com:CHEMISTRY@www.ccl.net id AA02213; Fri, 24 May 96 14:58:56 -0400 Date: Fri, 24 May 96 14:58:56 -0400 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9605241858.AA02213@hyper.hyper.com> To: hyperchem@hyper.com, CHEMISTRY@www.ccl.net Subject: HyperChem MM+ correction We have created new versions of the MM+ computational modules which have had the earlier error in parameter selection corrected. The updated files are available from our ftp site, ftp.hyper.com, in the /pub/patch directory. The relevant files are: mmpfix40.exe for HyperChem 4 for Windows mmpfix45.exe for HyperChem 4.5 for Windows or HyperChem Lite hc45_mmplus.Z for HyperChem 4.5 for SGI. By WWW browser, please go to: http://www.hyper.com/Support/mmperr.html . If you have HyperChem for Windows, you should copy the appropriate update file to your HyperChem directory and run it (for example, by double-clicking on the file's icon in the Windows File Manager). The updated MMPLUS.EXE should over-write the old one. The file for HyperChem 4 will also work for HyperChem 3, though the software will complain about the version mismatch. If you have HyperChem for SGI, you will need to de-compress the file with "uncompress" and place it in the directory /usr/sbin (replacing the old file). We will mail the update file(s) to our registered customers on request, and we will be notifying our registered customers of the problem and solution by mail. We will also be sending the patch files to our dealers, so that they will be able to help our customers directly. Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com WWW: http://www.hyper.com/ Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com From owner-chemistry@ccl.net Fri May 24 17:49:26 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id RAA15679; Fri, 24 May 1996 17:17:14 -0400 (EDT) Received: from europe.std.com for jle@world.std.com by bedrock.ccl.net (8.7.5/950822.1) id RAA29328; Fri, 24 May 1996 17:17:13 -0400 (EDT) Received: from world.std.com by europe.std.com (8.7.5/BZS-8-1.0) id RAA23824; Fri, 24 May 1996 17:17:12 -0400 (EDT) Received: by world.std.com (5.65c/Spike-2.0) id AA11129; Fri, 24 May 1996 17:16:34 -0400 Date: Fri, 24 May 1996 17:16:34 -0400 From: jle@world.std.com (Joe M Leonard) Message-Id: <199605242116.AA11129@world.std.com> To: chemistry@ccl.net Subject: G77 - looking for intrinsic random number fn Folks, If you don't use g77, please skip the rest of this message. Is there an intrinsic random number function in g77? I have tried ran() and rand(), but nothing works. It's picked up the rest of the Fortran intrinsics I have in the code, which is why I'm hoping it's there but under a different name. If there isn't one, has anybody figured out how to call the gcc library functions - and could give me some pointers? Why ask this on the CCL? Because chemists are probably the largest target community for g77! Well, maybe not chemists alone, maybe scientists (and dinosaurs :-) in general... No, this isn't for new stuff, but there's this large pile of VAX code that I have lying about and I want to use some of it... Thanks in advance, Joe Leonard jle@world.std.com From young@argus.cem.msu.edu Fri May 24 19:49:25 1996 Received: from argus.cem.msu.edu for young@argus.cem.msu.edu by www.ccl.net (8.7.5/950822.1) id SAA15995; Fri, 24 May 1996 18:59:30 -0400 (EDT) From: Received: from slater.cem.msu.edu by argus.cem.msu.edu via ESMTP (951211.SGI.8.6.12.PATCH1042/951211.SGI) for id SAA25289; Fri, 24 May 1996 18:59:28 -0400 Received: by slater.cem.msu.edu (951211.SGI.8.6.12.PATCH1042/) for CHEMISTRY@www.ccl.net id TAA12327; Fri, 24 May 1996 19:00:27 -0400 Date: Fri, 24 May 1996 19:00:27 -0400 Message-Id: <199605242300.TAA12327@slater.cem.msu.edu> To: CHEMISTRY@www.ccl.net Subject: Summer Workshops Reply-To: Dr. James F. Harrison The Chemistry Department, Michigan State University offers two workshops Concepts, Techniques & Applications of Electronic Structure Methods in Chemistry & Scientific Visualization Summer 1996 Schedule Concepts, Techniques & Applications of Electronic Structure Methods in Chemistry July 8, 9 & 10 July 15, 16 & 17 July 22, 23 & 24 Scientific Visualization July 11 &12 July 18 & 19 July 25 & 26 *** The two workshops are independent and may be taken individually *** Workshop Sponsors College of Natural Science Department of Chemistry Center for Fundamental Materials Research Crop and Food Bioprocessing Center MSU is an Affirmative Action/Equal Opportunity Institution ---------------------------------------------------------------------------- Concepts, Techniques & Applications of Electronic Structure Methods in Chemistry An intensive three day workshop on the application of modern electronic structure methods to chemistry. The workshop consists of lectures which provide an overview of theoretical techniques and laboratory sessions in which participants receive hands-on experience on a wide variety of chemical problems using the techniques discussed in lecture. An important goal of this workshop is to develop a sense of which computational techniques are appropriate for a particular problem and when computation may not be the best approach. The capabilities, limitations and characteristics of several electronic structure codes including Gaussian 92, GAMESS, SPARTAN, and DMol will be discussed and demonstrated. This workshop will be of interest to professionals in Chemistry, Biochemistry, or Materials Science who use or make use of the results of computational chemistry in their work. Each participant will have exclusive use of a Silicon Graphics workstation during the workshop and enrollment will be limited to six participants/course, ensuring individual attention. Course Fee $600 Fee includes tuition, lecture and laboratory materials. A limited number of partial tuition scholarships are available to faculty from four-year colleges. Workshop Instructor Dr. James F. Harrison, Professor, Department of Chemistry, Michigan State University received his Ph.D. from Princeton University in 1966, and was an NSF postdoctoral fellow at Indiana University from 1966 to 1968 when he joined the faculty in Chemistry at MSU. He has twenty five years experience in teaching theoretical chemistry at all levels of the chemistry curriculum. He has published 90 papers on various aspects of computational chemistry. Workshop Structure There will be lectures each day from 8:30 a.m. until noon and a laboratory session from 1:30 until 5:30 p.m. Included will be an optional laboratory in the evening from 7:30 until 10:00 p.m. during which participants can work on problems of their own with the guidance of the workshop instructor. Topics to be discussed include: Restricted and unrestricted Hartree-Fock theory and applicability Basis sets and the reliability of a calculation Geometry optimization and vibrational frequencies Density Functional theory and its applications Electron density and electrostatic potentials Semi-empirical methods: when to use one and why Moller-Plesset perturbation theory and configuration interaction: when to use them Multiconfiguration self-consistent field (MCSCF) Comparison of functionality of various codes including Gaussian 92, GAMESS, SPARTAN and DMol ---------------------------------------------------------------------------- Scientific Visualization An intensive 2 day workshop on the methods and techniques of scientific visualization. The workshop consists of lectures on visualization topics followed by a laboratory in which participants will gain practical experience in applying the concepts discussed in lecture. The workshop will be especially valuable to scientists and engineers who are interested in using visualization techniques in their data analysis and who want an overview of the procedures, scope, and limitations of scientific visualization. We will focus on the use of the visualization program Iris Explorer, which provides a powerful environment for visualizing 2- and 3-dimensional data sets using procedures that are independent of the means used to generate the data files being visualized. Each participant will have exclusive use of a Silicon Graphics workstation during the workshop and enrollment will be limited to six participants per course, ensuring individual attention. Course Fee $400 Fee includes tuition, lecture and laboratory materials. A limited number of partial tuition scholarships are available to faculty from four-year colleges. Workshop Instructors Mr. David Young, graduate assistant, Department of Chemistry, Michigan State University has degrees from MSU in Computational Mathematics and Chemistry and is working on his Ph.D. in Theoretical Chemistry. He has 4 years experience in using and teaching visualization techniques to undergraduate and graduate students in a variety of disciplines. Mr. Paul Reed, computer specialist, Department of Chemistry, Michigan State University has a B.S. in Computer Science from MSU and is working on his masters degree in Computer Science. He has five years experience in scientific visualization and has played a leading role in the development of the MSU Chemistry Visualization Facility. Dr. James F. Harrison (see previous page). Workshop Structure There will be a one-hour lecture and a three-hour laboratory each morning (8:00-12 noon) and afternoon (1:30-5:30) Topics to be discussed include: Explorer basics (modules, maps, libraries, linking modules, terminology) Building maps (data types, linking, strategy) Rendering (lights, colors, render modes, display modes) DataScribe (templates, glyphs, arrays, lattices, icons, procedure, limitations) Advanced Explorer topics (loops and scripting, building modules, customizing the setup parameter functions) Types of visualizations, (structure, 1D, 2D, 3D, vector quantities, animations) Colorizations (HSV vs. RGB, linear and nonlinear colormaps) ---------------------------------------------------------------------------- 1996 Summer Workshops Registration Form ---------------------------------------------------------------------------- Participants may register by returning the following form or electronically. (http://www.ccem.msu.edu/sumws/sumws.html) However, payment must be submitted as described below. Name: --------------------------------------------------------------------- Affiliation: -------------------------------------------------------------- Address (First Line): ----------------------------------------------------- Address (Second Line): ---------------------------------------------------- State: -------------------------------------------------------------------- Zip: ---------------------------------------------------------------------- Telephone: ---------------------------------------------------------------- Email: -------------------------------------------------------------------- Fax: ---------------------------------------------------------------------- Please indicate first, second or third choice: Electronic Structure Fee: $600 Visualization Fee: $400 July 8-10 July 11-12 -------------- --------------- July 15-17 July 18-19 -------------- --------------- July 22-24 July 25-26 -------------- --------------- Make checks payable to: "Michigan State University", in U.S. funds. Workshop fees include tuition, lecture, and laboratory materials. A limited number of partial tuition scholarships provided by the Materials Research Science and Engineering Center (MRSEC) and the office of the Vice Provost for University Outreach are available to faculty from four-year colleges. All workshop sessions are limited to six participants, and spaces are reserved based on receipt of this completed form and prepaid workshop fee(s). All registrations must be received by June 21. Complete housing reservation information and workshop details will follow upon workshop confirmation. For further information or to arrange special handicapper accommodations Mail registration form and please contact: fees to: Professor James F. Harrison MSU College of Natural Science Chemistry Department Outreach Programs Michigan State University 215 North Kedzie Lab East Lansing, MI 48824-1322 East Lansing, MI 48824 Phone: 1-517-355-9715 ext. 295 Fax: 1-517-353-1793 email: harrison@cemvax.cem.msu.edu Deadline: June 21 MSU is an Affirmative Action/Equal Opportunity Institution