From parcom.ernet.in!gadre@parcom.ernet.in Thu Oct 5 03:07:43 1995 Received: from sangam.ncst.ernet.in for parcom.ernet.in!gadre@parcom.ernet.in by www.ccl.net (8.6.10/950822.1) id DAA21065; Thu, 5 Oct 1995 03:06:27 -0400 Received: from parcom.UUCP (uucp@localhost) by sangam.ncst.ernet.in (8.6.12/8.6.6) with UUCP id MAA20819 for CHEMISTRY@www.ccl.net; Thu, 5 Oct 1995 12:37:23 +0530 Received: from parcom.UUCP by iucaa (4.1/SMI-4.1) id AA10530; Thu, 5 Oct 95 12:20:58+050 Received: from parcom by parcom.parcom.ernet.in (4.1/SMI-4.1) id AA10113; Thu Oct 5 12:06:37 1995 (GMT + 0530) Date: Thu Oct 5 12:06:37 1995 (GMT + 0530) From: gadre@parcom.ernet.in Message-Id: <9510050636.AA10113@parcom.parcom.ernet.in> To: CHEMISTRY@www.ccl.net Subject: Density matrices for large systems Dear Netters : We have developed a program which can be used for constructing reliable density matrices for very large systems [ J.Phys.Chem. 98 (1994) 9165 ] at ab-initio level. Thereby it is possible to evaluate various molecular properties like dipole moment, electron density distribution, electrostatic potential (ESP), bond orders, point charges etc. with extremely good accuracy without doing the actual ab-initio job for the entire system. It has been tested extensively on many systems with great success. However, we are keen to apply this method to really meaningful experimental systems such as : 1. Polypeptides for their ESP's, electrostatic fields, dipole moments etc. 2. Polymers for predicting the sites of interaction, binding sites of cations etc. 3. Zeolites, Cyclodextrins, Crown ethers and other large systems involving cages which interact with small molecules. We welcome the potential collaborators who would like to apply our approach for reliable predictions on their interesting chemical systems. All that we need for such a collaborative effort is a clear discussion of the chemical aspects of the problem and the (preferably) X-ray geometries of the large substrates involved. We look forward to your enthusiastic response! Shridhar Gadre October 5, 1995. ---------------------------------------------------------------------- From acp37@rs1.rrz.Uni-Koeln.DE Thu Oct 5 06:52:46 1995 Received: from rs1.rrz.Uni-Koeln.DE for acp37@rs1.rrz.Uni-Koeln.DE by www.ccl.net (8.6.10/950822.1) id GAA23091; Thu, 5 Oct 1995 06:38:24 -0400 Received: by rs1.rrz.Uni-Koeln.DE id AA54106 (5.67b/IDA-1.5 for CCL ); Thu, 5 Oct 1995 11:37:56 +0100 Date: Thu, 5 Oct 1995 11:37:55 +0100 (MET) From: "T. Koch" To: CCL Subject: Exact symmetries again Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters, a while ago I asked for programs which can symmetrize molecular coordinates with approximate symmetries (except newzmat from Gaussian). The only answers I got pointed me to Insight II/Biosym which is commercial software and we don't have it here. So I give it another try: Such a useful tool must exist in the world of computational chemists! The only question is: Where? I hope that some of you have the answer ;) Have fun, Thorsten Koch /-----------------------------------------------------------------\ | Thorsten Koch | | Institut fuer Physikalische Chemie II der Universitaet zu Koeln | | Luxemburger Str. 116, 50939 Koeln, Germany | | acp37@rrz.uni-koeln.de | | Tel. +49 [0]221 470 4816 | \-----------------------------------------------------------------/ From owner-chemistry@ccl.net Thu Oct 5 08:07:47 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id IAA23897; Thu, 5 Oct 1995 08:04:13 -0400 Received: from vtt.fi for Andrepeter.Heiner@vtt.fi by bedrock.ccl.net (8.6.10/950822.1) id IAA20687; Thu, 5 Oct 1995 08:04:10 -0400 Received: from vttmail.vtt.fi (vttmail.vtt.fi [130.188.1.4]) by vtt.fi (8.6.10/8.6.9) with ESMTP id OAA07803 for ; Thu, 5 Oct 1995 14:04:08 +0200 Received: from bela117a (Bela117a.bel.vtt.fi [130.188.30.112]) by vttmail.vtt.fi (8.7.1/8.6.9) with SMTP id OAA04276 for ; Thu, 5 Oct 1995 14:04:05 +0200 (EET) Message-Id: <199510051204.OAA04276@vttmail.vtt.fi> X-Sender: belaph@vttmail.vtt.fi X-Mailer: Windows Eudora Pro Version 2.1.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 05 Oct 1995 14:05:25 +0300 To: chemistry@ccl.net From: "Andreas P. Heiner" Subject: CCL:literature reference packages Dear netters, a while ago I posted a question regarding literature reference packages. I'd like to thank all respondents who came up with a variety of packages. As many were referring to the same packages, I will list them below and the address where to get info/demo's. The order in which the packages are enumerated is random, and does not reflect any preference from my part (yet). Gregor Fels pointed out a review on these packages by B. Glock in the freely available issue Nov. 1994 of Scientific Computing (scicomp@ioppublishing.co.uk): Papyrus 7.0, Reference Manager 6.0, EndNote plus and Pro-Cite. The original question was: >> ... Does anyone know of some (commercial) Windows program that allows you to make your own reference database, downloading new data from CD/Net, and allowing to generate large databases (min. 10000 refs) with easy search tools.... << responses: Reference Manager, by Research Information Systems Camino Corporate Center 2355 Camino Vida Roble Carlsbad, CA 92009-1527 U.S.A. Tel. +1-619-438-5526 Fax +1-619-438-5573 Mail: risinfo@ris.risinc.com WWW: http://www.risinc.com Papyrus Mail: rsd@teleport.com Endnote+/Endlink, Niles & Associates, Inc. 800 Jones St. Berkeley, CA 94710, USA tel. (510) 559-8592 fax 510-559-8683 info@niles.com Pro-Cite/Biblio-Link, American Chemical Society, Distribution office, Dept.154, P.O Box 57136, West End Station, Washington, DC 20037 Fax: 1-202-872-6067. VCH-Biblio 3.0 Mail: kreutzer@vchgroup.de Hope this is of some help to create some order in their (no doubt) exponentially growing number of references. Andrepeter Heiner. ================================================================= | Andreas P. Heiner | voice : +358-0-456 5105 | | VTT/Biotechnology and | fax : +358-0-455 2103 | | Food Research | e-mail: andrepeter.heiner@vtt.fi | | Biologinkuja 1, Espoo | | | FIN-02044 VTT Finland | | ================================================================= From owner-chemistry@ccl.net Thu Oct 5 08:22:47 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id IAA23993; Thu, 5 Oct 1995 08:11:38 -0400 Received: from vtt.fi for Andrepeter.Heiner@vtt.fi by bedrock.ccl.net (8.6.10/950822.1) id IAA20766; Thu, 5 Oct 1995 08:11:34 -0400 Received: from vttmail.vtt.fi (vttmail.vtt.fi [130.188.1.4]) by vtt.fi (8.6.10/8.6.9) with ESMTP id OAA08092; Thu, 5 Oct 1995 14:11:30 +0200 Received: from bela117a (Bela117a.bel.vtt.fi [130.188.30.112]) by vttmail.vtt.fi (8.7.1/8.6.9) with SMTP id OAA04789; Thu, 5 Oct 1995 14:11:22 +0200 (EET) Message-Id: <199510051211.OAA04789@vttmail.vtt.fi> X-Sender: belaph@vttmail.vtt.fi X-Mailer: Windows Eudora Pro Version 2.1.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 05 Oct 1995 14:12:47 +0300 To: chemistry@ccl.net, general@bellatrix.pcl.ox.ac.uk From: "Andreas P. Heiner" Subject: CCL:literature data bases Dear netters, recently I discovered the blessings of automated literature scans on the Web, free of charge. The site I'm using is unfortunately not covering all our needs, so I would very much appreciate getting more free-of-charges-sites for literature retreival. The site we are using now is MEDLINE at http://ncbi.nlm.nih.gov/medline/query-form.html but as said, more sites are wellcome. Please respond to me directly. As usual, I will summarize for the net. Sincerely, Andrepeter Heiner. ================================================================= | Andreas P. Heiner | voice : +358-0-456 5105 | | VTT/Biotechnology and | fax : +358-0-455 2103 | | Food Research | e-mail: andrepeter.heiner@vtt.fi | | Biologinkuja 1, Espoo | | | FIN-02044 VTT Finland | | ================================================================= From bernhold@npac.syr.edu Thu Oct 5 14:07:52 1995 Received: from spica.npac.syr.edu for bernhold@npac.syr.edu by www.ccl.net (8.6.10/950822.1) id NAA01057; Thu, 5 Oct 1995 13:52:41 -0400 Received: from alphard.npac.syr.edu by spica.npac.syr.edu (4.1/I-1.98K) id AA27888; Thu, 5 Oct 95 13:52:01 EDT Message-Id: <9510051751.AA07421@alphard.npac.syr.edu> Received: by alphard.npac.syr.edu (4.1/N-0.12) id AA07421; Thu, 5 Oct 95 13:51:59 EDT From: bernhold@npac.syr.edu (David E. Bernholdt) Date: Thu, 5 Oct 1995 13:51:57 -0400 X-Mailer: Mail User's Shell (7.2.5 10/14/92) To: chemistry@www.ccl.net Subject: Want to talk with MOPAC users I'd like contact users of MOPAC to ask them for a little information about how they are using the package (not about the chemistry you're doing -- nothing proprietary). If you would be willing to complete a small questionnaire, and possibly answer a few followup questions, please reply directly to me (NOT to this list!) Thanks, David -- David E. Bernholdt | Email: bernhold@npac.syr.edu Northeast Parallel Architectures Center | Phone: +1 315 443 3857 111 College Place, Syracuse University | Fax: +1 315 443 1973 Syracuse, NY 13244-4100 | URL: http://www.napc.syr.edu From owner-chemistry@ccl.net Thu Oct 5 17:52:54 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id RAA06412; Thu, 5 Oct 1995 17:40:26 -0400 Received: from MOLENG.UCSC.EDU for wipke@SECS.UCSC.EDU by bedrock.ccl.net (8.6.10/950822.1) id RAA27640; Thu, 5 Oct 1995 17:40:24 -0400 Received: by SECS.UCSC.EDU (MX V3.1C) id 650; Thu, 05 Oct 1995 14:41:38 PDT Date: Thu, 05 Oct 1995 14:41:29 PDT From: "W. Todd Wipke" To: chemistry@ccl.net Message-ID: <009976B9.1EF97792.650@SECS.UCSC.EDU> Subject: re: HOSE codes >From: "yu" >Date: Wed, 4 Oct 1995 13:09:50 -0700 >Subject: CCL:HOSE codes? > >Hi netters, > >A nomenclature, "Hose codes", confused me when I read a paper, CSEARCH: A >Computer Program for Identification of Organic Compounds and Fully Automated >Assignment of Carbon-13 Nuclear Magnetic Resonance Spectra (H. Kalchhauser et >al., J. Chem. Inf. Comput. Sci., 1985, 25, 103). Could someone give me a clue >about it? > >Thank yuo! > >Jianguo Yu HOSE codes are hierarchially Oriented Structure Environment representations similar in concept to the DARC codes, and a representation Djerassi used for C-13. It is centered on a root atom, then the first neighbors with atom type and bond type, ordered canonically, then the second layer of atoms away from the central atom with atom type and bond type, again ordered canonically. It is an ideal code for C13. If the environment matches, you can bet the chemical shift will match very closely. -Todd Wipke W. Todd Wipke, Professor wipke@secs.ucsc.edu Molecular Engineering Laboratory wipke@chemistry.ucsc.edu Department of Chemistry University of California tel 408 459-2397 Santa Cruz, CA 95064 FAX 408 459-2935 ============= where innovation is a tradition =================== Banana Slug Chosen "Best College Mascot" in 1992 by National Directory of College Athletics From jkl@ccl.net Thu Oct 5 21:07:57 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id VAA08151; Thu, 5 Oct 1995 21:00:34 -0400 Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.6.10/950822.1) id VAA28926; Thu, 5 Oct 1995 21:00:32 -0400 From: Jan Labanowski Received: for jkl@ccl.net by krakow.ccl.net (8.6.10/920428.1525) id VAA13800; Thu, 5 Oct 1995 21:00:30 -0400 Date: Thu, 5 Oct 1995 21:00:30 -0400 Message-Id: <199510060100.VAA13800@krakow.ccl.net> To: chemistry@www.ccl.net Subject: React (kinetics) for the MAC available Cc: jkl@ccl.net Moi kochani, For those interested in kinetics we have a nice addition to our archives from Mike Whitbeck. It is a new version (3) of "react" program (the older version nr 2, is still available in CCL archives in the directory /pub/chemistry/software/SOURCES/C/kinetics2). The new version is for MAC. It is available in CCL archives in: /pub/chemistry/software/MAC/react To learn how to retrieve stuff from CCL archives read the help file (i.e., send the message: help chemistry to MAILSERV@www.ccl.net) Jan Labanowski jkl@ccl.net