From chemistry-request@ccl.net Wed Jul 31 12:05:57 1991 Date: Wed, 31 Jul 91 11:40:45 -0400 From: zheng@retina.chem.psu.edu (Ya-Jun Zheng) Status: R Hi, few weeks ago, I asked for information about MAC contour programs. Here are all the information I got. Thanks for all of you! Ya-Jun Zheng From: Pieter Stouten Subject: Contour programs To: zheng@retina.chem.psu.edu Message-Id: <53449B547FBF401720@EMBL-Heidelberg.DE> X-Organization: European Molecular Biology Laboratory, Heidelberg. X-Vms-Cc: STOUTEN Hi Ya-Jun Zheng, >I need a Mac program which is capable of drawing contour map. Could >someone tell me where to get it? We have some programs here, but they not >very good. > I don't know if the following is what you are looking for, but you might try: /info-mac/app/contour81-12.hqx at sumex-aim.stanford (36.44.0.6). There is of course always Mathematica which does this and **loooots** more. Hope this helps. Pieter Stouten >From amm@wag.caltech.edu Fri Jun 28 00:39:19 1991 Date: Thu, 27 Jun 91 21:39:10 -0700 From: amm@wag.caltech.edu (Alan M. Mathiowetz) To: zheng@retina.chem.psu.edu Subject: Mac contour map Date: Thu, 27 Jun 91 23:00:03 CDT From: shepard@dirac.tcg.anl.gov (Ron Shepard) To: zheng@retina.chem.psu.edu Subject: Mac contours From: Andy Holder Subject: Mac Contour From: deal@hobbes.kzoo.edu (Ralph Deal) Subject: contour mapping To: zheng@retina.chem.psu.edu (Ya-Jun Zheng) Date: Fri, 28 Jun 91 10:15:25 EDT From: tripos!krypton!wer@uunet.UU.NET (Wally Reiher) Subject: Re: Mac contouring program From: deal@hobbes.kzoo.edu (Ralph Deal) Subject: Contour mapping To: chemistry@ccl.net Date: Fri, 28 Jun 91 10:39:49 EDT Date: Fri, 28 Jun 91 11:20 EST From: Since when is feminism a heresy? Subject: contour programs To: zheng@retina.chem.psu.edu Subject: NCSA programs for Mac Date: Fri, 28 Jun 91 14:45:39 EDT From: jkl@ccl.net From: Andy Holder Subject: NCSA To: CHEMISTRY@ccl.net From: liberte@ncsa.uiuc.edu (Daniel LaLiberte) To: zheng@retina.chem.psu.edu Subject: contour maps To: compchem Subject: Computational Chemistry in the high schools Date: Wed, 31 Jul 91 13:30:15 EDT From: Robert Gotwals Status: R I am looking for suggestions from computational chemistry professionals on ideas, software packages, etc. for introducing high school chemistry teachers and gifted students to computational chemistry. As a member school of a large consortium of secondary specialized schools for science and technology, we are always looking for new and innovative ideas to try. My school, the Blair Magnet Program in Silver Spring MD, is a three-time winner in the SuperQuest contest, a national high school supercomputing competition sponsored by Cornell University and others. We teach formal classes in computational methods and modeling/simulation as computer science electives. I, as the chemistry teacher, am quite interested in the application of numerical methods in the chemistry field. Unfortunately, it seems most of the things I read are in quantum chemistry, which is fine for me, but even in gifted programs we do not deal heavily with quantum chem (although we do teach a course in pchem and quantum physics... so I'm interested in improving our computational capabilities in those areas). I guess my question is...what should we (I) be doing to prepare very talented students to think about and do computational chemistry? Are there specific software packages, available on supercomputer, that we should at least deomonstrate? Are there particular resources, besides Peter Jurs's books, that might be of help? In short, I'm looking to hear from computational chemists on neat things to do with kids with high math and computer science skills. Thanks in advance. We're working hard to provide the scientific community with competent, eager, and motivated future scientists. ************************************************************* * Bob Gotwals * Blair Magnet Program * * suvx@eagle.tc.cornell.edu * 313 Wayne Avenue * * SuperQuest 1991 * Silver Spring, MD 20910 * * * (301) 650-6688 * ************************************************************* From chemistry-request@ccl.net Wed Jul 31 17:23:27 1991 Date: Wed, 31 Jul 91 16:04 CST From: "JORGE M. SEMINARIO" Subject: WS for Comp. Chem. Help To: chemistry@ccl.net Status: R Dear Colleagues, I would greatly appreciate your suggestions and ideas about the purchase of hardware for computational chemistry. We are in the process of choosing a workstation or similar hardware in the range of 30K dollars (for the hardware). I am aware that similar questions have been posted same time ago but also new models and prices have appeared recently. Basically we make use of a CRAY-YMP and in less frequency of a IBM3090 (this situation could also be changed if convenient); Therefore, one of the main uses we would give to the new WS would be to prepare and visualize the input and to post analyze the output from most standard ab initio, DFT and Molecular Dynamics packages. We would like to use it chemical software from Biosym and also packages like Unichem and MOTECC, We understand that the use of any of them would limit the selection of hardware to a very few vendors, so we would like to know your opinions and also about other possibilities. We would like to hear also about how convenient would be to run in the workstations the programs rather than just visualizing the results. It is my feeling that that might be possible for the MM and MD (please advise and benchmarks on this) but not for the ab initio because of the big size of systems we want to analyze with ab initio (about 100-300 basis functions). What we definitely want to do in the work station is to develop our own graphics programs instead of using the already canned ones where, I guess, there are not source codes available. We need to develop or to buy a graphics code that having two spatial functions X and Y, it will be able to find a surface of equal values X (3D contour), then to plot 2D contours of Y on that surface (2D contours on the 3D contour) filling them with different colors. It also have to be able to put marks on minima, maxima, inflections, etc. on the surface. We want to have the freedom to choose X, and Y and where to put the marks. We have developed such a program using an old IGL library from Tektronix. Recently I have not heard anything about IGL. It was not too sophisticated to do 3D, at least the version we have, but it was very practical and compatible; we run it on our VAX-VMS and visualize with our Mac II's running VersaTerm-PRO and our laser printer. If you know more please let me know. Please send your suggestions either to me or to the net. If you agree I will very glad to summarize your suggestion. Thanks in advance. --------------------------------------------------------------- Dr. Jorge M Seminario Bitnet%"jsmcm@uno" Department of Chemistry Internet%"seminari@cpwsca.psc.edu" University of New Orleans TEL: 504-286-7216 New Orleans, LA 70148 FAX: 504-286-6860 --------------------------------------------------------------- From chemistry-request@ccl.net Wed Jul 31 21:54:37 1991 Date: Wed, 31 Jul 1991 18:42:38 PDT From: "W. Todd Wipke" To: chemistry@ccl.net Subject: Re: comp. Chem. in high schools Status: R >To: compchem >From: Robert Gotwals > > >I am looking for suggestions from computational chemistry >professionals on ideas, software packages, etc. for introducing >high school chemistry teachers and gifted students to >computational chemistry. As a member school of a large I would recommend subscribing to Tetrahedron Computer Methodology, the only scientific journal published with disks. Each issue contains programs and data on disk that is designed to allow the reader to repeat the work reported, and understand more about it in detail. >consortium of secondary specialized schools for science and >technology, we are always looking for new and innovative ideas >to try. My school, the Blair Magnet Program in Silver Spring >MD, is a three-time winner in the SuperQuest contest, a national >high school supercomputing competition sponsored by Cornell >University and others. We teach formal classes in computational >methods and modeling/simulation as computer science electives. >I, as the chemistry teacher, am quite interested in the >application of numerical methods in the chemistry field. >Unfortunately, it seems most of the things I read are in quantum >chemistry, which is fine for me, but even in gifted programs >we do not deal heavily with quantum chem (although we do teach >a course in pchem and quantum physics... so I'm interested in >improving our computational capabilities in those areas). TCM covers all areas of computational chemistry, including the oft neglected and most powerful area of all, symbolic computational chemistry. To illustrate the range, topics have covered: nomenclature generation entropy of partitioning data bases nmr and esr simulation polymer growth simulation reaction invention cluster analysis PLS data analysis neural nets in chemistry HMO calc and display query formation for CAS Online TCM is an original research journal, so the level of papers is at the frontier except for reviews and utilities. But because TCM actually has experimental sections, on disk, it is a great place to learn new methodologies, and "see how things work" or "look at the results using a different method". Since the PC and Mac are frequent platforms, although vax and sun are also often the target platform, any school will be able to benefit directly using existing equipment. Your comments about the need are very welcome, I hope it encourages authors to recognize the increased value of publishing in a journal that can assist schools at various levels and increase student's interest in computational chemistry. -Todd Wipke Editor-in-Chief Tetrahedron Computer Methodology