From SVKK@tifrvax.tifr.res.in Tue Aug 9 07:30:56 1994 Received: from tifrvax.tifr.res.in for SVKK@tifrvax.tifr.res.in by www.ccl.net (8.6.9/930601.1506) id HAA25791; Tue, 9 Aug 1994 07:23:34 -0400 Received: from tifrvax.tifr.res.in by tifrvax.tifr.res.in (PMDF #12198) id <01HFPO19EG8W004DLY@tifrvax.tifr.res.in>; Tue, 9 Aug 1994 16:57 +0530 Date: Tue, 9 Aug 1994 16:57 +0530 From: "DR. S. V. K. KUMAR" Subject: Making Gaussian90 (VAX, VMS) working on alpha3000 (VMS). Need Help To: chemistry@ccl.net Message-id: <01HFPO19EG8W004DLY@tifrvax.tifr.res.in> X-VMS-To: IN%"chemistry@ccl.net" X-VMS-Cc: SVKK Hi! We are having Gaussian90 which runs on a VAX 4000, machine. Recently, we have procured an alpha 3000 machine working on VMS operating system. I thought, we could shift the gaussian 90 program into the alpha system which is much faster than the Vax. However, while compiling the program on the alpha system we have got stuck. It gives problem while assembling MACRO routines. Can anyone help us in this regard? Thanks in advance Shyamal Mazumdar shyamal@tifrvax.tifr.res.in TIFR, Bombay, INDIA From desmarai@CHIMCN.UMontreal.CA Tue Aug 9 11:30:59 1994 Received: from condor.CC.UMontreal.CA for desmarai@CHIMCN.UMontreal.CA by www.ccl.net (8.6.9/930601.1506) id KAA01048; Tue, 9 Aug 1994 10:58:01 -0400 Received: from chims1.CHIMCN.UMontreal.CA by condor.CC.UMontreal.CA with SMTP id AA04090 (5.65c/IDA-1.4.4 for chemistry@ccl.net); Tue, 9 Aug 1994 11:02:43 -0400 Received: by chims1.CHIMCN.UMontreal.CA (930416.SGI/5.17) id AA21094; Tue, 9 Aug 94 11:01:39 -0400 From: desmarai@CHIMCN.UMontreal.CA (Desmarais Normand) Message-Id: <9408091501.AA21094@chims1.CHIMCN.UMontreal.CA> Subject: Qu... code? To: chemistry@ccl.net (Computer Chemistry List) Date: Tue, 9 Aug 1994 11:01:39 -0400 (EDT) Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1016 Hi netters, I'm doing a small program that use the normalized CISD wave function and compute the CI energy and some properties for atoms only. But so far I'm having trouble to reproduce the CISD (or CID) energy of Gaussian. I can reproduce the CI energy if I use the intermediate normalized wave function (computing only the interactions between the HF determinant and the doubly excited determinants). But this won't help me to compute properties. So the question is: is anyone awere of any code that use the normalized CISD wave function to compute the energy or 1e and 2e properties? I would like to use this code to debug my program. Any pointer would be helpfull. Please send your reply directly to me, I will summarize to the net if there is something to summarize. Normand Desmarais. -- o-----------------------------------o [ Normand Desmarais ] [ desmarai@chims1.chimcn.umontreal.ca ] [ desmarai@tornade.ere.umontreal.ca ] o-----------------------------------o From IQOR1@cc.uab.es Tue Aug 9 13:31:10 1994 Received: from CCUAB1 for IQOR1@cc.uab.es by www.ccl.net (8.6.9/930601.1506) id MAA04339; Tue, 9 Aug 1994 12:48:32 -0400 From: Received: from cc.uab.es by cc.uab.es (PMDF V4.2-15 #2461) id <01HFPS03Y7HS8WWMP2@cc.uab.es>; Tue, 9 Aug 1994 18:53:25 GMT+0200 Date: Tue, 9 Aug 1994 18:53:25 GMT+0200 Subject: MD programs for PC-486? To: chemistry@ccl.net Message-id: <01HFPS03YQSI8WWMP2@cc.uab.es> Organization: Universitat Autonoma de Barcelona X-PS-Qualifiers: /charset=dec-mcs X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Hi Netters, Does anyone know a reasonable program to run Molecular Dynamics calculations on a PC-486? Thanks for the information. Carlos JAIME DEPT. CHEMISTRY UNIVERSITAT AUTONOMA DE BARCELONA 08193 BELLATERRA (SPAIN) From sam@TC.Cornell.EDU Tue Aug 9 15:31:00 1994 Received: from tiberius.tc.cornell.edu for sam@TC.Cornell.EDU by www.ccl.net (8.6.9/930601.1506) id PAA06892; Tue, 9 Aug 1994 15:15:56 -0400 Received: (from sam@localhost) by tiberius.tc.cornell.edu (8.6.9/8.6.6) id PAA46882; Tue, 9 Aug 1994 15:21:29 -0400 Message-Id: <199408091921.PAA46882@tiberius.tc.cornell.edu> To: chemistry@ccl.net Subject: Scientific Visualization Workshops Reply-to: "Susan A. Martin (sam)" Date: Tue, 09 Aug 94 15:21:28 -0400 From: "Susan A. Martin (sam)" THIS ANNOUNCEMENT AND REGISTRATION FORM ARE ACCESSIBLE VIA MOSAIC AT http://www.tc.cornell.edu/Events Cornell Theory Center Scientific Visualization Workshops The Cornell Theory Center will hold two unique workshops, back-to-back, October 4-5, and October 6-7, 1994: ***************************************************************** Workshop #1: Scientific Visualization using IBM Data Explorer October 4-5, 1994 ***************************************************************** The goal of this workshop is to enable participants to design scientific visualization, animated or still, with emphasis on large 3D scalar and vector fields using IBM's Visualization Data Explorer software (DX). DX allows point-and-click program design and animation, providing an easily learned, flexible 3D graphics environment. DX is an X-client which runs on the IBM RISC System/6000, IBM POWER Visualization Server, IBM Scalable POWERparallel Systems, Silicon Graphics IRIS Indigo and IRIS Crimson, Hewlett-Packard 700 series, and SUN SPARCstations. Program design, exploration of data sets and still image production can all be done on the workstations. The workshop will focus on the new release of DX, version 2.1. This two day workshop will offer instruction and lab time on the Theory Center's IBM RISC System/6000 serial cluster. Topics covered by the workshop will include: Overview of Visualization Introduction to DX Creating a program Importing data Creating macros Building a Visual Program Advanced modules ***************************************************************** Workshop #2: Molecular Graphics and Animation Workshop October 6-7, 1994 ***************************************************************** This event covers the basic principles of Molecular Graphics using the IBM Visualization Data Explorer (DX) software in combination with a publicly-available chemistry module suite (CM) written at the Theory Center. Although some previous DX experience is desirable, a SHORT introduction to DX will be included with the workshop. The workshop will cover the theory and use of the basic molecular graphics constructs such as space-filling and stick models, ribbon representations and molecular surfaces. Visualization of Electrostatic fields, quantum mechanics and dynamics may also be covered. Little or no previous chemistry or computer graphics training is assumed. Good video animation practices will be discussed. Participants will have access to RS6000 workstations running the latest version of DX (2.1) and have the opportunity to create an animated video or MPEG movie if time permits. The use of the commercial package RenderMan in conjunction with DX will also be discussed. Additional advanced topics including virtual reality, module writing and parallelism may be included if there is sufficient interest. Participants are encouraged to bring their own data sets. Consulting staff will be available to assist researchers in their visualization projects. *********************************************************************** REGISTRATION *********************************************************************** Participants must have prior experience with the UNIX operating system. The workshops will be held in the training facility on the fourth floor of the Engineering and Theory Center Building on Hoy Road on the Cornell University campus in Ithaca, New York. Applicants are invited to attend either workshop or both. To Apply Due to restricted space, registration for this workshop is limited. PREFERENCE WILL BE GIVEN TO RESEARCHERS WHO ALREADY HAVE AN ALLOCATION FOR CORNELL THEORY CENTER RESOURCES. The completed application form, along with payment, must be received by August 31, 1994. Applications will be accepted after this date if openings still remain. The workshop fee includes all workshop materials. Local participants may charge the registration fee to the appropriate Cornell University account number. Applications which do not include payment cannot be accepted. Payment checks will be returned promptly to applicants not accepted due to over-enrollment. Applicants should receive notification by September 7, 1994. REGISTRATION FORM Payment scale, per workshop, payable to Cornell University: Academic participants: $60 Corporate Research Institute members: $300 Please check the following: ____ I will attend workshop #1 Scientific Visualization using IBM Data Explorer October 4-5, 1994 payment _______________ ____ I will attend workshop #2 Molecular Graphics and Animation October 6-7, 1994 payment _______________ TOTAL _______________ (must be received by August 31, 1994!) Name __ Institution __ Address __ Telephone __ Fax __ Preferred electronic mail address __ Do you have a current Theory Center account: __no __yes (if yes, who is the Principal Investigator?) (e.g., RS/6000 Cluster, etc.) Do you have a pending allocation request: __no __yes *Social Security Number: __ (required to set up new supercomputer accounts) *Submission of social security numbers is voluntary and will not affect eligibility for access to the Center's facilities. However, they are an integral part of the National Science Foundation's information system and assist in managing the Supercomputer Centers program. SSN solicited under NSF Act of 1950, as amended. List special needs: __ (e.g., mobility impaired) Account number to charge: __ (Cornell applicants only) Academic discipline __ (e.g., mathematical sciences, biological sciences, geosciences, chemical engineering) Please describe your graphics needs, objective for this workshop, and specific research projects you will be using Data Explorer for, if any. Status (check all that apply): Academic __ Undergraduate Student __ Graduate Student __ Post-doctoral __ Faculty __ Smart Node Consultant __ Smart Node Advisor __ Other (explain): __ Corporate/Commercial Research staff __ Other (explain) __ Name of Firm: __ Please indicate which of the following best describes you (optional): African American __ Caucasian __ Asian American __ Hispanic American __ Native American or Alaskan Native __ Other (please specify) __ This application form and payment must be received by August 31, 1994. Send to: Jeanne Butler Cornell Theory Center 427 Engineering and Theory Center Building Ithaca, NY 14853-3801 (607) 254-8813 jeanne@tc.cornell.edu Accommodations Blocks of rooms will be held at the hotel listed below until dates specified. Attendees are responsible for their own reservations and meals. Paid parking is available on campus, but walking or use of the shuttle or bus service, where available, is recommended. Sheraton Inn One Sheraton Drive, Ithaca 607/257-2000 FAX: 607/257-3998 Rates start at $65 per night Release date: September 12, 1994 Other nearby hotels, blocks are NOT reserved at these: Statler Hotel Cornell University Campus 607/257-2500 Best Western University Inn East Hill Plaza, Rt. 393 and Judd Falls Road, Ithaca 607/272-6100 FAX: 607/272-1518 All trade names referenced are trademarks or registered trademarks of their respective companies. From elewars@alchemy.chem.utoronto.ca Tue Aug 9 16:31:15 1994 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.6.9/930601.1506) id QAA08390; Tue, 9 Aug 1994 16:25:03 -0400 Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.6.9/8.6.9) id QAA19269 for chemistry@ccl.net; Tue, 9 Aug 1994 16:31:25 -0400 Date: Tue, 9 Aug 1994 16:31:25 -0400 From: "E. Lewars" Message-Id: <199408092031.QAA19269@alchemy.chem.utoronto.ca> To: chemistry@ccl.net Subject: Scaling MP2(FC) frequencies Does anyone have an actual *reference* to the scaling factor (I know it's about 0.93) for MP2(FROZEN CORE) frequencies/ZPE's ? Thanks === From DBOYD@INDYVAX.IUPUI.EDU Tue Aug 9 18:31:03 1994 Received: from indyvax.iupui.edu for DBOYD@INDYVAX.IUPUI.EDU by www.ccl.net (8.6.9/930601.1506) id RAA09518; Tue, 9 Aug 1994 17:38:55 -0400 Received: from INDYVAX.IUPUI.EDU by INDYVAX.IUPUI.EDU (PMDF V4.3-7 #5862) id <01HFPN4J39AO00CVGM@INDYVAX.IUPUI.EDU>; Tue, 9 Aug 1994 16:44:09 -0500 Date: Tue, 09 Aug 1994 16:44:08 -0500 From: "Donald B. Boyd" Subject: *summary* education in comp. chem. To: chemistry@ccl.net Message-id: <01HFPN4J4BVM00CVGM@INDYVAX.IUPUI.EDU> X-VMS-To: IN%"chemistry@ccl.net" X-VMS-Cc: DBOYD MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT I received a large number of requests for a summary of replies about "education in computational chemistry". The responses below have been edited for conciseness. However, this document is still about 6.5 typed pages long. Thanks very much to all who replied. Don Boyd ============================================================ original posting 7/29/94: I am seeking information about universities that offer degrees in computational chemistry or modeling. If you know of such institutions, can you tell me: 1. Name of university/college? 2. Title of the program/major? 3. What degrees are offer? 4. How long has the program been in existence? 5. How many faculty members? 6. How many staff people maintain hardware & software? 7. How many students are majoring in computational chemistry? ============================================================ I am replying to your request for info on universities with computational chemistry degrees. I am a grad student working on computational chemistry, so this is not the official information, but I thought a students views might be helpful also. I received by B.S. degree at Michigan State University. They have no computational chemistry undergraduate degree, & I have not hear of one yet. What I did was to get two degrees, one in chemistry and one in computational mathematics. While I was an undergrad, I also became involved in doing research with one of the computational chemists, so I had already used some of the software before going to grad school. At the graduate level, a computational chemist is one variety of physical chemists. The Ph.D.'s all say Degree in Chemistry, regardless of whether it is organic, inorganic, analytic or physical. It is you thesis topic, advisor and publications that make you a computational chemist. Even at that, there is a wide range of work that falls under the heading computational chemistry. Often the terms computational chemistry and theoretical chemistry are used interchangeably. There is also a separate degree called chemical physics, where you usually work jointly with a chemistry prof and a physics prof, some of these people are doing computational chemistry also, but usually focusing on something a little outside of mainstream chemistry, such as magnetic effects for example. I am currently a grad student at Michigan State University doing quantum chemistry calculations. I will give you the unofficial info on MSU and you can contact the grad office for the official info. 1. Name of university/college? Michigan State University 2. Title of the program/major? Chemistry or Chemical Physics or Biochemistry 3. What degrees are offer? Most students go for the program that lets you go straight from a B.S. to a Ph.D., but there is a masters program also. 4. How long has the program been in existence? Ancient history as far as I can see, it's well established. 5. How many faculty members? There are three chemistry profs that do theoretical stuff only. Dr. Cukier does stat. mech. and molecular dynamics. Dr. Harrison does quantum mechanics on molecules. Dr. Hunt does analytic theory - I can't tell you much more. Most of the other profs are willing to set up a half theory, half experiment program if you know what you want to do. Some that currently have students doing this are Dr. Jackson (organic) Dr. Nocera & Dr. Dunbar (inorganic) Dr. Blanchard & Dr. McGuffin (analytic) Dr. Babcock (physical) There may be others that want to start, but you'll have to ask. There are some biochemists doing some computer simulations, I know of Dr. Hollingsworth and Dr. Kuhn. Physicists that I know of currently collaborating with chemists on computational projects are Dr. Kaplan and Dr. Mahante and Dr. Tomanek. 6. How many staff people maintain hardware & software? We have two people that just take care of departmental computers, one that takes care of the business office computers, one for the laser lab, one for the NMR facility, one for the X-ray diffraction facility and half a dozen grad students that help take care of various stuff. I think every group has MACs and PCs. A number of groups have workstations in their group, all of the strictly computational groups and several others also. The department owned facilities are available sometimes shared between teaching and research or solely designated for one or the other. These include a number of VAXes, about 8 workstations and two multiprocessor parallel machines. 7. How many students are majoring in computational chemistry? I can think of about 10 doing only computational stuff in chemistry, about 15 doing half & half and 6 post docs. There are probably 50-100 people that will do mostly experiment but a few computations for their thesis. These numbers may be low, since they are only the people I know of personally. 8. Any useful advice. Even saying computational chemistry will give you a lot of choices. One option is going somewhere that has several different things going on then choose one of them. Another option is to find the type of job you want and ask someone in that sort of position what to look for. A third option is to learn a little about the types of computations and what they are applied to then find someone doing that. If you really know specifically what you want to do, someone doing similar work will often let you tailor your own program, if you make it clear what you want to do from day one. Some of the types of computations are Molecular Dynamics - used for stat. mech., mechanism and vibration data. Molecular mechanics - primary tool of computational biochemists. Analytic theory - means paper & equations, or at most a program like mathematica. Need heavy math background or will get it. Quantum mechanics - for structure, mechanism, energetics, spectroscopy works well with organics and a few people do inorganics. Semi-empirical - an approximate Quantum Mechanics for larger molecules. Band structures - Electron energy levels of solid materials. Misc. - for almost anything you can imagine there is at least one person doing something like it. I see I'm getting long winded again, but I hope it helps. Dave Young young@slater.cem.msu.edu youngdc@msucem ============================================================ From: IN%"ostlund@hyper.hyper.com" 29-JUL-1994 18:01:55.47 If you could pass me the info you find about actual degrees in computational chemistry, I would be very interested. We (I) have visualized (in some conjuction with Hypercube) the forming of an Institute of Molecular Modeling some day. Such an institute would probably be on a university campus but not necessarily. Naturally, such an institute might get involved with a specific degree program. Anyway, I am interested in trends in this direction. Cheers, Neil ============================================================ It'd be nice if you posted results. * UU UU SOARING BEAR * * UU UU Computer Aided Drug Design * * UU UU A University of Arizona, New Pharmacy 404 * * UUUU AAA Tucson, AZ 85721 602-626-6133 * * AA AA where the sun shines * * AAAAAAA * * AA AA e-mail:bear@ellington.pharm.arizona.edu * ============================================================ Would you please post a summary to the group? I, too, am seeking such information. Thank you, Dave Larson | Image Analysis Facility, 70 EMRB University of Iowa | Iowa City, IA 52242 larson@caesar.iaf.uiowa.edu | (319) 335-7900 ============================================================ Could you please E-mail me a summary of the responses you get concerning Comp Chem programs? Thanks. Brian Karlak Onyx Pharmaceuticals ============================================================ While we don't officially offer a degree in computational chemistry or modeling, computational biochemistry/modeling is recognized by my department as an "official" degree focus area in the molecular bioengineering program. I am the only faculty in my department that teaches formal modeling classes for biomolecular modeling, but we do have a number of other people on campus who teach supplementary computational chemistry courses that "majors" would take. The molecular bioengineering program also has a dedicated modeling lab (10 Indigos with 24-bit color and LC stereo plus a 4-processor compute/file server) for the my modeling training program. I have one full time staff person to handle hardware/software maintenance and assist with teaching and user training. I generally have about 20 students per year take my courses, and several each year go on to do molecular modeling as the main focus of their PhD research (either with me or several other faculty in chemistry, biochemistry, or medicinal chemistry). So, while we don't offer a formal degree in computational chemistry. my department has been offering extensive formal training in modeling and other biocomputation areas for several years. All students are PhD students, although I get an occasional senior honors student from engineering who may take courses. While this may not be an official degree program focused exclusively on modeling, it is getting to be quite large. It will expand even more now, because I am offering more material on protein sequence analysis and folding algorithms, together with people >from Leroy Hood's department. Biocomputing/bioinformatics is a major grow area at the moment and is extremely popular with graduate students in many of our departments. Prof. Terry P. Lybrand Molecular Bioengineering Program Univ. of Washington, BF-10 Seattle, WA 98195 ============================================================ From: slee@theochem.uwaterloo.ca (Tom Slee) I don't know if it counts, but I graduated from the University of Sussex in 1981, with a B.Sc. in Theoretical Chemistry. Of course, the UK system is different: the programme was basically chemistry minus most of the labs and some organic courses, with extra physics and maths courses. I'd be happy to tell you more if this counts in your collection. Tom Slee ============================================================ we are at the discussion stage for a "concentration" in computational chemistry at the undergraduate level.In our typical undergraduate programs 134 credits are required to graduate and students opt for a concentration among polymer chem, environmental chem, biochem, organic natural products chem and , hopefully soon, computational chem. In a concentration students take, typically, 8 credits in their senior year in the concentration and often do their senior research (an additional 5 credits in the area of their concentration) For computational chem the faculty members will be Dr. Anatole Sarko and myself. We have two computational chem courses available at present, one in molecular modeling and the other in the use of computerized scientific datbases such as CAS Online, Gophers etc. Dr. William T. Winter Phone: (315)470-6876 315 Baker Lab FAX: (315)470-6856 SUNY-ESF Internet: wtwinter@mailbox.syr.edu Syracuse, NY 13210-2786 ============================================================ could you summarize the responses about universities that offer degrees in comp. chem. This would be very useful to my students! Robert K. Szilagyi University of Veszprem METMOD FF research fellow Dept. Org. Chem. L1 Email: szilagyi@miat0.vein.hu Veszprem, H-8201 L2 | R1 szilagyi@indy.mars.vein.hu Egyetem u. 10 >W=C< Phone: +36-(88)-422022/156 P.O.Box 158 L3 | R2 FAX: +36-(88)-426016 HUNGARY L4 ============================================================ The University of Surrey (Dept. Chemistry, Guildford, Surrey, UK, GU2 5XH) run a "Computer-aided chemistry" degree course. The course organiser is Dr. David Povey. I don't have any details about the course, or David's e-mail address....... Tim Mitchell, SB, Brockham Park, UK. ============================================================ To answer your question, here at Chicago Med I am the lone computational biochemist, so we don't have a formal program on the subject. I have offered a course in the winter quarter for our grad students on "Computational Biochemistry" and I have a grad student interested in beginning a protein modeling/drug design project this fall. * D. Eric Walters, Ph.D., Associate Professor, Biological Chemistry * Finch University of Health Sciences/The Chicago Medical School * 3333 Green Bay Road, North Chicago, IL 60064 * ph 708-578-3000, x-498;fax 708-578-3240; email: walterse@mis.fuhscms.edu ============================================================ I once proposed creating a center for design, but many faculty didn't see the benefit. So informally I have simply acted on my desired goal and largely brought it to fruition without formal recognition. Faculty have slowly come aboard, and we now have a training grant for graduate students with this theme. Similarly I have managed to get computational chemistry included as a core course that all organic graduate students will take. Here in Calif. there is a hold on all new programs of any kind, even a joint Ph.D. program with San Jose State has been quashed, for financial reasons. We have fewer faculty teaching more courses with less assistance. So I am not proposing a separate program, but rather building it in to our standard program as a necessary component. It seems to be working. W. Todd Wipke wipke@secs.ucsc.edu Molecular Engineering Laboratory wipke@chemistry.ucsc.edu Department of Chemistry wipke@cats.bitnet University of California tel 408 459-2397 Santa Cruz, CA 95064 FAX 408 459-2935 ============================================================ down here at UNAM we don't have a specific degree for computational chemistry and/or modeling. However, such work *is* done as part of other programs, specially Physical Chemistry, Physics and (I believe, although I don't know of specific instances) Materials Science. May I also ask you to please let me know what you find out? 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 ============================================================ My name is Jeff Evanseck. I am now teaching at the University of Miami, and can provide the information you requested below. 1. Name of university/college? University of Miami, Coral Gables, FL 33124 2. Title of the program/major? Physical Chemistry/Theoretical Chemistry 3. What degrees are offer? Ph.D., M.S., B.S., and B.A. 4. How long has the program been in existence? 23 years for Ph.D. program 5. How many faculty members? Six Physical Chemistry faculty members. 6. How many staff people maintain hardware & software? Two support staff. 7. How many students are majoring in computational chemistry? One to five. ============================================================ I am interested in the response that you had to your question regarding comp. chem courses. I am looking for an MSc course, preferable part time, in this subject. I am UK based, although I would consider a full time placement elsewhere if the course were right. Paul Townsend | Mail Stop - IUK-311 Senior Analyst | Fax - +44 (0)734 302550 Silicon Graphics | Tel. (direct) - +44 (0)734 257619 Building 1530 | Tel. (swtch bd)- +44 (0)734 257500 Arlington Business Park | Email - pault@reading.sgi.com Theale | SGI V Mail # - 59265 Reading, RG7 4SB, UK | ============================================================ I would also be very interested in what you find out. We do not have such a program here at this time nor have we planned to develop one at this juncture, but this is an interesting idea. If you do not summarize your findings to the list I would appreciate knowing about any positive answers you get as I don't know any graduate programs of that nature. Randall B. Murphy, Ph.D. Murphy@cns.nyu.edu or Murphy@acfcluster.nyu.edu Associate Professor of Chemistry and Neural Sciences New York University, Washington Square, New York, NY 10003 USA Tel. 914-591-7573; 212-998-8433; FAX 212-260-7905 ============================================================ From: damewoodjr The answer to your question may be somewhat skewed if you are only looking for formal degree programs in computational chemistry. While at Delaware, Joe Urban (Faculty US Naval Acad.) and Bob Kumpf (Agouron) received their Ph.D.'s with me and John Eksterowitz (Ph.D. Ken Houk) and Chris Hadad (Ph.D. Wiberg, Faculty, Ohio State) worked with me as undergraduates. All of these people were "computational chemistry oriented" and have remained heavily involved in the area even though there was no formal program in comp. chemistry. I am unaware of any such opportunities at Delaware currently (formal or informal). Jim Damewood ============================================================ Could you send me a summary of your results? I would be greatly interested in your answers. Mark C. Wahle Department of Medicinal Chemistry Purdue University email: spike@hermes.medchem.purdue.edu ============================================================ I saw your request on CCL about degrees in Computational Chemistry. I would very much appreciate a copy of your replies on this. Perhaps others would as well, and I would be happy with whatever you send to CCL. ************** David N. Haney, Ph.D. **************** * Haney Associates Phone - 619-566-1127 * * 12010 Medoc Ln. * * San Diego, CA 92131 Fax - 619-586-1481 * ************** Email - haney@netcom.com *************** ============================================================ From: bowen@Mobius.chem.uga.edu (Dr. J. Phillip Bowen) Thanks for the message. While at UNC, we started a one-semester course with the intentions of expanding to a full year. Alex Tropsha, at UNC in my old position, has now added the second course. I tried to get a specialty track going at UNC in the area of computational chemistry. I met overwhelming resistence to this in the pharmacy school. At UGA, we have talked about forming a subspecialty track in computational chemistry. The UGA chemistry program is not as inflexible as the UNC pharmacy school (where 1/3 of all my research was required to be synthesis -- i.e., no student's dissertation would be approved unless they did some synthetic work). At UGA we in effect have people getting Ph.D.s in computational chemistry, but we do not formally have a degree area. I have not heard of any school actually having a Ph.D. program in this area. I would be interested in hearing what you learn. Phil ============================================================