From bernhold@npac.syr.edu Fri Apr 11 16:35:35 1997 Received: from postoffice.npac.syr.edu for bernhold@npac.syr.edu by www.ccl.net (8.8.3/950822.1) id PAA07491; Fri, 11 Apr 1997 15:52:20 -0400 (EDT) Received: from columbia (columbia.npac.syr.edu [128.230.14.61]) by postoffice.npac.syr.edu (8.7.5/8.7.1) with SMTP id PAA29576; Fri, 11 Apr 1997 15:52:21 -0400 (EDT) Message-Id: <9704111946.AA18136@columbia> Received: by columbia (AIX 4.1/UCB 5.64/N-0.12) id AA18136; Fri, 11 Apr 1997 15:46:14 -0400 To: chemistry@www.ccl.net Cc: bernhold@npac.syr.edu Reply-To: bernhold@npac.syr.edu Subject: Chemistry Software and Information Resources (CSIR) Date: Fri, 11 Apr 1997 15:46:14 -0400 From: "\"David E. Bernholdt\" <\"David E. Bernholdt\"" We are pleased to announce a new web-based service... Chemistry Software and Information Resources http://www.csir.org CSIR (pronounced caesar) is an information resource for chemistry software, its development, and its use (in the broadest sense). It brings together a great deal of information scattered across the Internet, often hard to find and use, and makes it easily available to anyone with a web browser, at no charge. -------- FEATURES -------- * Chemistry Software Exchange -- A catalog of commercial and non-commercial software for chemists. Includes links to software available on the Internet, and contact info for commercial offerings. Submissions welcome. * AskNPAC Chemistry Mailing List Archive -- Browse or search a large selection of chemistry-related mailing lists and newsgroups. Search any combination of lists for mail header (sender, date, etc.), URLs, or general text. * Links to other chemistry software information (coming soon). ----------------------------------------- PUBLICATIONS AND PRESENTATIONS ABOUT CSIR ----------------------------------------- * Poster COMP 193 at ACS meeting in San Francisco, at Sci-Mix session (Monday 8pm, Moscone Center, Exhibit Hall D), and COMP session (Tuesday 7pm, San Francisco Marriott, Salon 7, Lower B-2 Level) * Trends in Analytical Chemistry article at http://www.elsevier.nl/inca/homepage/saa/trac/resource.htm (also to appear in print version of TrAC) ---------------------- INTERNET ACCESS POINTS ---------------------- CSIR home page: http://www.csir.org CSIR Software Exchange Submissions: http://www.csir/org/catalog/chemistry/contribute.html Comments and suggestions to: chemistry_maintainers@nhse.org ---------------- MORE INFORMATION ---------------- Chemistry Software Exchange Right now we have about 140 software packages cataloged in the repository. That's clearly that's just a fraction of what's out there, and what we do have now is pretty cursory -- meant to give people the idea of what we're intending to do. We'd like to make this "the" resource for anyone looking for chemistry-related software, so we need your help to expand our holdings. If you're a software developer, please submit your software to CSIR. If you're a software user, tell us about your favorite packages (with as much contact information as you can provide on the supplier). The web pages have forms with the information we need. We want to keep the catalog information technical rather than ad material. Catalog entries can include contact information links to your own web site where you can do whatever advertising you please. Also for software developers: we can act as an additional distribution point or archive location for your software. AskNPAC Chemistry Mailing List Archive The idea here is to collect in a single place a rather substantial body of information about chemistry-related software, its use, and about chemistry in general which is presently widely scattered across the Internet. In this way, we hope to make it easier to find and use. CSIR subscribes to more than 90 mailing lists, of which 60 appear to be active. We have more than 75,000 messages in the archive, representing the better part of a year's worth of traffic. Soon we will be adding "back issues" of mailing lists, where they are available. Information is available on all of the lists CSIR subscribes to, and if you're aware of anything we don't carry we'd love to hear about it. Relationship to Existing Resources CSIR's goal is to make existing resources easier to find and use, not to compete with them. Software developers can only benefit from listing their software in the catalog, where others might discover it suits their needs. We _can_ act as an additional distribution point for software, but it is not necessary in order to have a catalog listing. Similarly for mailing lists, we merely make it easier for readers to access existing mailing lists. We do not encourage non-subscribers to post to lists, and CSIR itself provides no mechanism to do so. We do provide complete information about how to subscribe to every list in the archive. CSIR is a free service, brought to you by the Northeast Parallel Architectures Center (http://www.npac.syr.edu) at Syracuse University and the National HPCC Software Exchange (http://www.nhse.org). We welcome your feedback on the service and ideas for improvement. NOTE: If your web browser complains that www.csir.org "does not have a DNS entry" or "was not found" (as opposed to "did not respond"), it may be because the browser was too impatient to wait for the DNS lookup to complete (csir.org is relatively new and probably is not widely cached in DNS servers yet). Often if you try exactly the same URL again, it will be successful. This "trick" applies to many relatively new sites, not just CSIR. Best regards, David Bernholdt, for the CSIR project chemistry_maintainers@nhse.org From Eugene.Leitl@lrz.uni-muenchen.de Sat Apr 19 06:37:16 1997 Received: from sunsrv5.lrz-muenchen.de for Eugene.Leitl@lrz.uni-muenchen.de by www.ccl.net (8.8.3/950822.1) id GAA05794; Sat, 19 Apr 1997 06:16:42 -0400 (EDT) Received: from sun6.lrz-muenchen.de by sunsrv5.lrz-muenchen.de; Sat, 19 Apr 97 12:16:16 +0200 Received: by sun6.lrz-muenchen.de (5.x/SMI-SVR4) id AA00624; Sat, 19 Apr 1997 12:16:14 +0200 Date: Sat, 19 Apr 1997 12:16:13 +0200 (MET DST) From: Eugene Leitl X-Sender: ui22204@sun6 To: chemistry Subject: ???: discrete cellular particle assembly modeling Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, in about 3 months I am to embark on a PFP (protein folding) project by a novel modelling paradigm. I'd like to amalgamate the discrete-particle CA (cellular automata) modelling paradigm (pioneered by B. Hasslacher et al., recently expanded to many other systems) and the featureless/smooth field, resulting in a new hybrid method. I'd like to represent both the state of the system, and the Hamiltonian as (large) data blobs, possibly GA-tuning the Hamiltonian (lots of look-up tables) using empirical data (Brookhaven PDB). Keeping code small and simple, moving complexity into the data structure instead. What I want to do is finding (whether manually, or by GA) the right discrete Hamiltonian, so that the right system evolution emerges naturally in the course of successive iteration. (I hope I do make sense). Due to the modeling paradigm's embarassing parallelism, resulting code should show roughly linear speedup in 3-d node grid supercomputer architectures. (I am thinking particularly of recent SuperDSP clusters, as SHARC, and TI's new SuperDSP product line). I'd like to learn whether anybody is pursuing similiar goals. An url/ reference, perchance? And finally, an embarrassingly trivial question: since I'd like to start with an argon box, could somebody provide me with an equation for the exponentally corrected Lennard-Jones potential? Is there a simple way to parametrize the three-body interactions? XXL thanks in advance. Regards, Eugene Leitl. From zac@servidor.unam.mx Sat Apr 19 09:37:18 1997 Received: from servidor.dgsca.unam.mx for zac@servidor.unam.mx by www.ccl.net (8.8.3/950822.1) id JAA06196; Sat, 19 Apr 1997 09:32:23 -0400 (EDT) Received: by servidor.dgsca.unam.mx (5.0/SMI-SVR4) id AA16625; Sat, 19 Apr 1997 08:35:51 +0600 Date: Sat, 19 Apr 1997 08:35:50 -0600 (CST) From: Garcia Zacarias Angelica-FQ To: Chemistry-List 2 Subject: Ionization potential-DFT calculations Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL, I would appreciate any information of several calculations of ionization potential with DFT (I am search bibliography about it). Thanks in advance for any suggestions! Angelica -- Claudia Angelica Garcia Zacarias Fisica y Quimica Teorica, DEPg. or Q.Inorganica, DEPg. Fac.Quimica, UNAM email: zacarias@papalotl.pquim.unam.mx Ciudad Universitaria, Mexico D.F.04510 zac@servidor.unam.mx Tel: (52 5) 622 3776 cagz@polaris.labvis.unam.mx From amasunov@email.gc.cuny.edu Sat Apr 19 18:37:22 1997 Received: from gaudi.gc.cuny.edu for amasunov@email.gc.cuny.edu by www.ccl.net (8.8.3/950822.1) id SAA07531; Sat, 19 Apr 1997 18:28:19 -0400 (EDT) Received: from broadway.gc.cuny.edu (broadway.gc.cuny.edu) by GAUDI.GC.CUNY.EDU (PMDF V5.0-6 #18284) id <01IHWDYATM7K008T9T@GAUDI.GC.CUNY.EDU> for chemistry@www.ccl.net; Sat, 19 Apr 1997 18:28:19 -0400 (EDT) Received: from localhost (amasunov@localhost) by broadway.gc.cuny.edu (8.8.5/ankDU-96) with SMTP id SAA06326 for ; Sat, 19 Apr 1997 18:28:18 -0400 (EDT) Date: Sat, 19 Apr 1997 18:28:18 -0400 (EDT) From: Artem Masunov Subject: ?: Spectra -> molecular structure X-Sender: amasunov@broadway.gc.cuny.edu To: chemistry@www.ccl.net Message-id: MIME-version: 1.0 Content-type: TEXT/PLAIN; charset=US-ASCII Content-transfer-encoding: 7BIT Dear CCLers: I wonder if anybody knows any software capable of interpreting experimental spectra (NMR, IR, Raman, etc.) and obtaining molecular structure (3D, 2D) based on those. Any pointers will be greatly appreciated. Please reply to me directly (I am not in CCL), I'll summarize. Thanx, Artem Masunov > __ _________ > / \ / _ _ \ Artem.Masunov@hunter.cuny.edu > / \\ \\ \\ \ Chemistry Department, Hunter College > / /\ \\ \\ \\ \ City University of New York > / ____ \\ \\ \\ \ 695 Park Avenue, New York, NY 10021 > /__/\__/\__\\__\\__\\__\ Tel: (212) 772-5751, Fax: (212) 772-5332 > \__\/ \/__//__//__//__/ Bpr: 91-777-333-91, that is (917) 773-3391 > > I know you believe you understand what you think I said, but I am not > sure you realize that what you heard is not what I meant. (Gaussian92)