From chemistry-request@ccl.net Fri Sep 27 00:50:08 1991 Date: Thu, 26 Sep 1991 21:44:48 PDT From: "W. Todd Wipke" To: chemistry@ccl.net Subject: re: AVS Clearinghouse Status: R >From: "DOUGLAS A. SMITH" >To: chemistry@ccl.net > >I know that NCSC is being set up as a National AVS Clearinghouse, but >it seems that they will be handling finished products, whether they be >full applications or individual modules, for distribution, perhaps along >the lines of QCPE. In my discussions with several people (who shall remain >nameless so that all flames are directed to me only), the desire/need for >a different type of clearinghouse has arisen. Namely, a place where people >can submit algorithms, subroutines, and other submodular pieces of code. >Programmers and users alike could access these codes, obtain them via >ftp, and use them in their own creations (giving credit where due, of course). > >In principle, this would not even have to be limited to AVS, but could be >used for any code. I, of course, am interested in the chemistry aspects, but >I can see that others can/could/would write non-discipline specific code >which would be appropriate. > >Does such a thing as this exist, at NCSC or anywhere else? Is there much >interest is such a thing? There has been some talk about setting this up >here at the University of Toledo, since we are a beta site for the AVS >Chemistry Developer's Kit, are working with MSI-Polygen, and just plain >develop code. Although the needs for AVS may be different, the journal Tetrahedron Computer Methodology was designed to enable computer chemists to publish algorithms and code and data on disk and satisfy the peer review needs of science. The code was refereed with the paper as one scientific publication. I still think it is scientifically superior to a a repository. It gives a citation for the publication, the work is available in libraries in archival form, and it is available to regions of the world that do not have email or ftp access such as many of the security conscious corporations of the US, and the majority of the rest of the world. The advantage of the journal is that it is a publication, a concept well worked out in science--once in print and on disk it can't be changed or altered. Some computer chemistry programs are in themselves significant expressions of scientific achievements worthy of publication, others are variations of things well known. Computer chemistry has been hindered by publications not including reproducible experimental procedures. It hinders scientific verification and validation, and it hinders students learning in the field. I would urge computer chemists to think beyond repositories toward publication in a scholarly fashion. -Todd Wipke wipke@tcm.ucsc.edu From chemistry-request@ccl.net Fri Sep 27 08:34:29 1991 From: jgolab@ncsa.uiuc.edu (Joseph Golab -Apps) Date: Fri, 27 Sep 1991 07:29:24 CDT To: chemistry@ccl.net Subject: Nobel Prize Discussion Status: R Perhaps once we reach a consensus on Nobel Prize issue we are actually going to use our conclusions for some purpose? +***********************************************************+ * | * * Joe Golab | jgolab@ncsa.uiuc.edu -OR- * * NCSA - University of Illinois | 12688@ncsavms[.bitnet] * * 4025 Beckman Institute | * * MC 251 - DRAWER 25 | IN CASE OF EMERGENCY: * * 405 North Mathews Avenue | (217) 244 2756 (Voice) * * Urbana, Illinois 61801 | (217) 244-2909 (FAX) * * | * * * * It goes without saying, but I'm going to say it anyway... * * I like to say things that go without saying. * * * * | * +***********************************************************+ From chemistry-request@ccl.net Fri Sep 27 10:15:50 1991 Date: Fri, 27 Sep 1991 09:06 CDT From: Andy Holder Subject: USE? To: CHEMISTRY@ccl.net Status: R Why ndo we have to do something "useful"? I think its interesting to see what people think. As a Dewar disciple, I must point out Michael's contributions in the area of physical/theoretical organic chemistry as the basis for my perception of his candidacy for a Nobel. PMO theory, Dewar-Chatt-Duncanson, sigma-aromaticity, Dewar aromatic energies... The list is long. This all on top of guiding and pop- ularizing the use of computational chemistry by the average guy. Andy Holder =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= DR. ANDREW HOLDER Department of Chemistry || BITNET Addr: AHOLDER@UMKCVAX1 University of Missouri - Kansas City || Internet Addr: aholder@vax1.umkc.edu Spencer Chemistry, Room 502 || Phone Number: (816) 235-2293 Kansas City, Missouri 64110 || FAX Number: (816) 235-1717 =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From jkl@ccl.net Fri Sep 27 11:23:25 1991 Date: Fri, 27 Sep 91 11:23:20 -0400 From: jkl@ccl.net To: chemistry@ccl.net Subject: RE: AVS Clearinghouse Status: R I (jkl@ccl.net) am forwarding a message to the list ---------- Begin Forwarded Message ---------- >From stardent!Stardent.COM!epb@uunet.UU.NET Fri Sep 27 10:45:47 1991 Date: Fri, 27 Sep 91 10:41:52 EDT From: epb@stardent.com (Edward P. Bagdonas) To: uunet!ccl.net!chemistry-request@uunet.UU.NET Subject: RE: AVS Clearinghouse > Doug Smith writes: > > Application Visualization System, or AVS, is a set of tools, libraries, > routines, etc. for filtering, mapping, and rendering data..... > AVS supports a Molecule Data Type for the support of classical, sub-structure and quantum chemistry information(s). The product, the chemistry developers kit (aka. CDK), is an add-on product for AVS. > > I hope Joe Leonard of Stardent is keeping up with this - may he could > add something to what I have said. > Joe is away for several weeks. As CDK product architects and implementors, it is our intention to use the AVS national center as a repository for chemistry modules placed in the public domain. The product is still in beta test, but there appear to be several candidates for the national center. Ed Badgonas Stardent Computer Inc. 508-287-0100x537 epb@stardent.com ----------- End Forwarded Message ----------- From chemistry-request@ccl.net Fri Sep 27 16:37:49 1991 Date: Fri, 27 Sep 91 16:22:49 -0400 From: Douglas Doren To: chemistry@ccl.net Subject: Sample Programs from Allen & Tildesley Status: R Thanks to everyone who responded to my query earlier this week. Severalpeople asked me to post the method for getting these programs. While many individuals had their own copies, the official source is as follows: send email to statmech@cheme.tn.cornell.edu leave the subject line blank the message should be one line as follows: sendme allen_tildesley That's all there is to it -- we've tried it and it works. Thanks again. D Doren From rl@cgl.ucsf.EDU Fri Sep 27 20:32:43 1991 Date: Fri, 27 Sep 91 17:34:11 -0700 From: rl@cgl.ucsf.edu (Robert Langridge) To: chemistry@ccl.net, jkl@ccl.net Subject: Re: Nobel Prize Status: R I wrote... ... >While we are on the subject - my favorite Nobel trivia question: > >When did Uhlenbeck and Goudschmidt win the Nobel Prize for the >discovery of electron spin? As several people have e-mailed, the answer is of course: never (even with the correct spelling of Goudsmit :-) Does anyone have a reference to a publication which discusses the details of how this glaring omission came about? A similar situation might be the omission of an award to Avery, McCarty and MacLeod for demonstrating in 1944 that DNA was the genetic material, but in that case Avery died before the impact of the work became obvious to the larger community. Uhlenbeck and Goudsmit lived well beyond the stage where there was any question of the deep and fundamental significance of their discovery. Since this is a computational mailing list, I had better get back on the subject before I am too severely flamed, and respond to the poster who suggested the possibility of a Nobel Prize in computer science. My personal opinion is that this is likely to go the way of the lack of a prize in mathematics (although that is rumored to be due to personal animosity between Nobel and Mittag-Leffler). In any case, the "computer scientists" are unlikely to regard applications, such as quantum chemistry code, as qualifying for any award in "computer science". It would also be much more scientifically satisfying for an award to be made in CHEMISTRY for work which was entirely computational. So far, at least, computing has played a crucial role in some chemistry prizes (beginning, I believe, with Kendrew and Perutz in 1962), but none have yet been based on work which was completely computational. I suspect that all of us on this mailing list agree that it is only a matter of time... Bob Langridge Phone: +1 415 476-2630, -1540, -5128 Computer Graphics Laboratory FAX: +1 415 476-0688 University of California E-Mail: rl@cgl.ucsf.edu San Francisco CA 94143-0446