From laaksone@csc.fi Fri May 31 01:50:45 1996 Received: from voxopm.minedu.fi for laaksone@csc.fi by www.ccl.net (8.7.5/950822.1) id AAA15006; Fri, 31 May 1996 00:59:04 -0400 (EDT) Received: (from laaksone@localhost) by voxopm.minedu.fi (8.7.5/8.6.11+CSC-2.0) id HAA03102; Fri, 31 May 1996 07:58:50 +0300 (EET DST) Content-Transfer-Encoding: 8bit Date: Fri, 31 May 1996 07:58:50 +0300 (EET DST) From: Leif Laaksonen X-Sender: laaksone@voxopm.minedu.fi To: chemistry@www.ccl.net Subject: chemistry software and Windows NT Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Computational Chemists, I'm sorry this is not really chemistry but I guess it is also allowed to discuss aspects of computational chemistry software on this list? It's about a year ago we had the last discussion about the usability of Windows NT for computational chemistry. If I still remember right, the response was not too enthusiastic from the user community. Unix workstations are still the ones people want on their descs. There is however a life even outside computational chemistry and it looks very strongly that Unix is loosing ground on other sectors. There is an interesting article in the May issue of Byte about the Unix/NT server aspects. Quite a lot of the stuff is general and applies to the workstation market as well. I also know that the major molecular modelling companies will have more products in the near future for the Windows 95/NT platform. I believe that in pure computational (cpu) aspects the Unix boxes still have a speed advantage but I'n not quite sure about other aspects like graphics, database handling... This was a rather long intro to my question. How do you see the workstation market at the moment? Do you have more interest in the W95/NT platforms and would you be interested to see more software on other platforms than Unix? I think this must be the first time it is possible to develop a graphics package which can be run (without major rewriting) on most hardware platforms (Unix, PC/Windows, Macintosh...) using free available libraries or tools like Tcl/Tk and MESA (OpenGL lookalike 3D graphics library), just to mention one approach. Please let me know what you think and I will summarize the respond for everyone to enjoy. Thanks for your help. -leif laaksonen ------------------------------------------------------------------- Leif Laaksonen | Center for Scientific Computing | Phone: 358 0 4572378 P.O. Box 405 | Mobile: 358 400425203 FIN-02101 Espoo | Telefax: 358 0 4572302 FINLAND | Mail: Leif.Laaksonen@csc.fi ---------URL: http://laaksonen.csc.fi/leif.laaksonen.html---------- From owner-chemistry@ccl.net Thu May 30 23:03 EDT 1996 From: Jan Labanowski Date: Thu, 30 May 1996 23:03:22 -0400 Message-Id: <199605310303.XAA04901@krakow.ccl.net> To: chemistry@ccl.net Subject: Commercial Postings on CCL Forwarding: Mail from 'Maschek <100442.3156@CompuServe.COM>' dated: 29 May 96 09:47:12 EDT Cc: jkl@ccl.net, 100442.3156@CompuServe.COM Content-Type: text Content-Length: 2455 Status: R Dear Subscibers of CCL, Just to remind you that people who are posting long commercial adds or other stuff which is a 'no-no' according to a help file, are dully entered into the reject file (this file contains addresses which are "suspect" and whose messages have to be reviewed by me before they can be posted). On the other hand, some messages get rejected for other reasons (scripts are checking some header lines to detect "unsafe" addresses) which have nothing to do with "unnetical" behaviour. Sometimes scripts get fooled in either way, i.e., will pass junk, or stop pearls, diamonds, and krugerrands. Sorry about it... I am kinda busy lately so the messages which were rejected for whatever reason sit often up to a few days in the purgatory. Also, please read about the new service below, which may be of value if you are planning on buying software. Jan Labanowski jkl@ccl.net ---------- Begin Forwarded Message ---------- >From 100442.3156@CompuServe.COM Wed May 29 09:52 EDT 1996 Date: 29 May 96 09:47:12 EDT From: Maschek <100442.3156@CompuServe.COM> To: Jan Labanowski Subject: Commercial Postings on CCL Message-ID: <960529134711_100442.3156_BHG58-1@CompuServe.COM> Dear Dr. Labanowski : Having been a subscriber to your and other scientific mailing lists, we do understand what a workload the organisation and operation of such a mail service is and how annoying commercial postings can be in an endevour which sole purpose is the free interchange of scientific and research information. On the other hand a certain percentage of your subscribers do as well have an interest in receiving information about commercially available products and services. To solve the problems of both parties, those interested only in academic information and those with an additional interest in commercial information, we have decided to offer a free list service for such commercially relevant information. Everybody who is interested to read and/or to post commercial viable information can subscribe as of today to the Commercial Computational Chemistry List (CCLCOM) using the following command: subscribe to : cclcom-request@shore.net We would appreciate if you could post this message to all your subscribers and by such hopefully get rid of all commercial traffic on your list. Yours sincerely, Manfred Maschek The Science Information Company owner-cclcom@shore.net ----------- End Forwarded Message ----------- From owner-chemistry@ccl.net Fri May 31 04:50:53 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id EAA16235; Fri, 31 May 1996 04:19:17 -0400 (EDT) Received: from s151h14.rega.kuleuven.ac.be for hans@s151h14.rega.kuleuven.ac.be by bedrock.ccl.net (8.7.5/950822.1) id EAA22674; Fri, 31 May 1996 04:19:14 -0400 (EDT) Received: by s151h14.rega.kuleuven.ac.be (950413.SGI.8.6.12/950213.SGI.AUTOCF) for chemistry@ccl.net id KAA19299; Fri, 31 May 1996 10:19:27 +0200 From: "Hans De Winter" Message-Id: <9605311019.ZM19297@s151h14.rega.kuleuven.ac.be> Date: Fri, 31 May 1996 10:19:06 -0600 X-Mailer: Z-Mail (3.2.1 6apr95 MediaMail) To: chemistry@ccl.net Subject: Software for DNA helix analysis? Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear Subscibers of CCL, I would like to know what kind of software there is for the analysis and extraction of helix parameters (roll, tilt, number of basepairs per unit turn, ...) from the three-dimensional structure of oligonucleotides. I am aware of the NEWHELIX program of Richard Dickerson, but what is its latest version, and where can I find it? In addition, are there some other (related) programs on the 'public-domain' market? Many thanks in advance, Hans -- Hans De Winter Laboratory of Medicinal Chemistry Rega Institute of Medical Research Katholieke Universiteit Leuven Ph: +32 16 33 73 79 Minderbroedersstraat 10, Fax: +32 16 33 73 40 B-3000 Leuven, Belgium E-mail: hans@s151h14.rega.kuleuven.ac.be -- From owner-chemistry@ccl.net Fri May 31 05:50:47 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id FAA16557; Fri, 31 May 1996 05:32:59 -0400 (EDT) Received: from tesla.mbi.ucla.edu for ng@tesla.mbi.ucla.edu by bedrock.ccl.net (8.7.5/950822.1) id FAA22917; Fri, 31 May 1996 05:32:58 -0400 (EDT) Received: by tesla.mbi.ucla.edu (5.57/Ultrix3.0-C) id AA04204; Fri, 31 May 96 02:45:17 -0700 Date: Fri, 31 May 1996 02:45:14 -0700 (PDT) From: Ho-Leung Ng To: Hans De Winter Cc: chemistry@ccl.net Subject: Re: CCL:Software for DNA helix analysis? In-Reply-To: <9605311019.ZM19297@s151h14.rega.kuleuven.ac.be> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII > I am aware of the NEWHELIX program of Richard Dickerson, but what is its latest > version, and where can I find it? In addition, are there some other (related) > programs on the 'public-domain' market? > > Many thanks in advance, > > > Hans > > -- > Hans De Winter > Laboratory of Medicinal Chemistry > Rega Institute of Medical Research > Katholieke Universiteit Leuven Ph: +32 16 33 73 79 > Minderbroedersstraat 10, Fax: +32 16 33 73 40 > B-3000 Leuven, Belgium E-mail: hans@s151h14.rega.kuleuven.ac.be > -- It can be found on our departmental server at www.mbi.ucla.edu. Ho Leung Ng University of California, Los Angeles DOE-Molecular Biology Institute and School of Medicine ng@tesla.mbi.ucla.edu From owner-chemistry@ccl.net Fri May 31 05:59:00 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id FAA16464; Fri, 31 May 1996 05:06:19 -0400 (EDT) Received: from tirith.esoterica.pt for consult@betacyte.pt by bedrock.ccl.net (8.7.5/950822.1) id FAA22871; Fri, 31 May 1996 05:06:08 -0400 (EDT) Received: from lisslip2.esoterica.pt by mail.esoterica.pt with smtp (Linux Smail3.1.29.1 #2) id m0uPR9v-000zb6C; Fri, 31 May 96 10:10 GMT Message-Id: Date: Fri, 31 May 96 10:10 GMT X-Sender: betacyte@mail.esoterica.pt X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: Jan Labanowski , chemistry@ccl.net From: Patrick van der Valk Subject: Re: CCL:Commercial Postings on CCL Hi Jan, >Just to remind you that people who are posting long commercial adds >or other stuff which is a 'no-no' according to a help file, >are dully entered into the reject file (this file contains addresses >which are "suspect" and whose messages have to be reviewed by me >before they can be posted). Thank you for the reminder. I do have a question though about the 'press releases' that show up every so often. IMHO these are as much commercial adds as posting like: we have so and so for sale/free etc... The main difference is that these press releases are usually done by the large companies and seems to be accepted. Anybody any comments about this? Regards Patrick van der Valk +----------------------------+ | BetaCyte | | | | Complete Internet Service | | for the Chemical Community | | | | 0------------------------------0 +--------------| http://www.betacyte.pair.com | | fax: +351-1-458.07.91 | 0------------------------------0 From owner-chemistry@ccl.net Fri May 31 06:02:52 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id FAA16508; Fri, 31 May 1996 05:24:08 -0400 (EDT) Received: from vtt.fi for Andrepeter.Heiner@vtt.fi by bedrock.ccl.net (8.7.5/950822.1) id FAA22889; Fri, 31 May 1996 05:24:07 -0400 (EDT) Received: from vttmail.vtt.fi (vttmail.vtt.fi [130.188.1.4]) by vtt.fi (8.6.10/8.6.9) with ESMTP id MAA16407 for ; Fri, 31 May 1996 12:24:05 +0300 Received: from pusa (pusa.bel.vtt.fi [130.188.30.51]) by vttmail.vtt.fi (8.7.1/8.6.9) with SMTP id MAA19748 for ; Fri, 31 May 1996 12:24:03 +0300 (EET DST) Date: Fri, 31 May 1996 12:24:03 +0300 (EET DST) Message-Id: <2.2.16.19960531122509.04aff0fc@vttmail.vtt.fi> X-Sender: belaph@vttmail.vtt.fi X-Mailer: Windows Eudora Pro Version 2.2 (16) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: "Andreas P. Heiner" Subject: EGC-2. A N N O U N C E M E N T and C A L L F O R C O N T R I R I B U T I O N S. The Second Electronic Glycoscience Conference (EGC-2) will be held on the Internet and World Wide Web from Sept 9 - Sept 20 1996. Conference subject areas will include - Glycosyltransferases - Glycoimmunology - Primary Structure Determination - Glycolipids; - Organic Synthesis - Molecular Modelling, Design and Informatics - Lectins; - Polysaccharides and Cellulose - Proteoglycans and Glycosaminoglycans; - Glycomedicine - Carbohydrate Biotechnology - Glycobiology - Crystallography; - NMR - Function of Carbohydrates in Biological Systems; - Perspectives. Papers and Posters wil be presented on the Web during EGC-2. Authors may opt for permanent publication of their presentations either as a regular journal article in a special issue of Glycoconjugate Journal or on a CD-ROM on the Glycosciences, which will appear early '97. Contributions for the Molecular Modelling, Design and Informatics (MMDI for short) section that fall within the general scope of the conference, and have development and application of theoretical methods as it's main topic, are warmly welcomed. Theoretical approaches encompass almost any method, such as quantum-chemical, semi-emperical, molecular mechanics, Monte Carlo, Molecular Dynamics, and variation thereoff, as well as data-base based methods. Also invited are contributions that employ approaches that have their origin in theoretical biology, such as genetic algorithms, game-strategies etc. (see, e.g., Science 271 (1996), 1365). A strong link between theoretical and experimental work is encouraged, and contributions that deal with macromolecular systems or complexes (carbohydrate-carbohydrate or carbohydrate-protein) are especially wellcome. For more information on the EGC-2 (how to register, hard/software requirements etc.), please check out http://bellatrix.pcl.ox.ac.uk/egc2/home_fr.html. If you want to submit contributions to other sections, you will find the right convener there. Deadline for submission of abstracts is 17 June, and can be sent via e-mail only (!!) to: Andrepeter Heiner, VTT/Biotechnology and Food Research, e-mail: andrepeter.heiner@vtt.fi looking forward meeting you, 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, | | | PO Box 1500, Espoo | | | FIN-02044 VTT Finland | | ================================================================= From rysio@chemul.uni.lodz.pl Fri May 31 07:50:49 1996 Received: from chemul.uni.lodz.pl for rysio@chemul.uni.lodz.pl by www.ccl.net (8.7.5/950822.1) id HAA17333; Fri, 31 May 1996 07:11:51 -0400 (EDT) Received: from nazar.uni.lodz.pl by chemul.uni.lodz.pl with SMTP (5.65/25-eef) id AA03970; Fri, 31 May 96 13:10:04 +0200 Date: Fri, 31 May 96 13:10:04 +0200 Message-Id: <9605311110.AA03970@chemul.uni.lodz.pl> X-Mailer: NCSA Mosaic/2.0 (Windows x86) X-Url: From: rysio@chemul.uni.lodz.pl (Ryszard B. Nazarski) To: chemistry@www.ccl.net Subject: MM / 13C NMR studies Dear members of CCL, Recently I send my request concerning 'MM2 / 13C NMR studies'. Because of technical reasons, the exchange of IP our server and problems with it, I could lose the part of answers. Hence, I resend my message in slightly modified form. I'm very interested in stereochemical assignment of isomeric, organic systems based on joint application of molecular mechanics (e.g. MM2, MM2+, MM3, etc.) calculations and 13C NMR spectroscopy results analysis, especially using the chemical shift differences (gamma-effects). Does anyone know suitable references? I would be happy about every suggestion concerning this. All replies are highly acknowledged! I will summarize to the net all the important answers. Till now I received a message from G. Schreckenbach, S. Shapiro and M. Stahl. I send many thanks to them (especially to the last one). Best regards, Richard ******************************************************************* * UUUU * * UU UU Ryszard B. Nazarski, Ph.D. * * UU UU LLLL * * UU UU LL LL Department of Organic Chemistry * * UU UU LL University of Lodz * * UUUU LL Narutowicza 68, 90-136 Lodz, Poland * * LL LL E-mail: rysio@chemul.uni.lodz.pl * * LLLL * *******************************************************************  From JERICKSON@elvax2.dowelanco.com Fri May 31 09:50:49 1996 Received: from elinet1.dowelanco.com for JERICKSON@elvax2.dowelanco.com by www.ccl.net (8.7.5/950822.1) id JAA17402; Fri, 31 May 1996 09:45:22 -0400 (EDT) From: Received: by elinet1.dowelanco.com id AA07767 (InterLock SMTP Gateway 3.0 for CHEMISTRY@www.ccl.net); Fri, 31 May 1996 09:42:58 -0400 Message-Id: <199605311342.AA07767@elinet1.dowelanco.com> Date: Fri, 31 May 1996 8:43:12 -0500 (EST) To: CHEMISTRY@www.ccl.net Subject: Electron Affinities Recently, a couple of papers on the calculation of electron affinities (EA's) have appeared in the literature, both using the energy difference between the molecule and its radical anion. In one paper [Cory and Zerner, JACS, (1996) 4148] the INDO/S with CIS is used, while in the other paper [Sawyer, Sulivan and Mariam, JCC, (1996), 204] the AM1 UHF/RHF and ROHF/RHF energy differences are used. I've tryed using AM1 CI (C.I.=2 in MOPAC 93) without much sucess in reproducing experimental trends. What other strategies are used to calculate EA's? I would be particularly interested in what levels of C.I. (i.e. how many orbitals to include in the active space, CIS, CISD...), what Hamiltonians (is INDO/S-CIS superior to AM1 CI?) have been successful. Unfortunately, the sizes of the systems I'm dealing with preclude high levels of theory. Thanks in advance, Jon Erickson DowElanco CAMD jerickson@dowelanco.com From owner-chemistry@ccl.net Fri May 31 10:50:49 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id KAA17844; Fri, 31 May 1996 10:34:16 -0400 (EDT) Received: from harfang.CC.UMontreal.CA for jourdann@tornade.ERE.UMontreal.CA by bedrock.ccl.net (8.7.5/950822.1) id KAA25281; Fri, 31 May 1996 10:34:16 -0400 (EDT) Received: from eole.ERE.UMontreal.CA (eole.ERE.UMontreal.CA [132.204.10.20]) by harfang.CC.UMontreal.CA with ESMTP id IAA26338 (8.6.11/IDA-1.6 for ); Fri, 31 May 1996 08:24:57 -0400 Received: from tornade.ERE.UMontreal.CA by eole.ERE.UMontreal.CA (951211.SGI.8.6.12.PATCH1042/5.17) id IAA29578; Fri, 31 May 1996 08:24:57 -0400 Received: from jourdann.tornade.ere.umontreal.ca by tornade.ERE.UMontreal.CA (951211.SGI.8.6.12.PATCH1042/5.17) id IAA02177; Fri, 31 May 1996 08:24:54 -0400 Date: Fri, 31 May 1996 08:24:54 -0400 Message-Id: <199605311224.IAA02177@tornade.ERE.UMontreal.CA> X-Sender: jourdann@tornade.ere.umontreal.ca X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: Nathalie Jourdan Subject: electron affinity Hello, I would like to know how I can calculate the electron affinity of a molecule. I use Biosym. Thank you very much of all your help. Nathalie From owner-chemistry@ccl.net Fri May 31 11:50:52 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id LAA18100; Fri, 31 May 1996 11:08:30 -0400 (EDT) Received: from pluto.ee.cua.edu for istvan@bioorg.ee.cua.edu by bedrock.ccl.net (8.7.5/950822.1) id LAA26011; Fri, 31 May 1996 11:08:31 -0400 (EDT) From: Received: from bioorg.ee.cua.edu (bioorg.ee.cua.edu [136.242.140.81]) by pluto.ee.cua.edu (8.6.12/8.6.9) with ESMTP id KAA20360; Fri, 31 May 1996 10:54:30 -0400 Received: by bioorg.ee.cua.edu (951211.SGI.8.6.12.PATCH1042/940406.SGI.AUTO) id LAA04527; Fri, 31 May 1996 11:13:50 -0400 Message-Id: <9605311113.ZM4525@bioorg.ee.cua.edu> Date: Fri, 31 May 1996 11:13:49 -0400 In-Reply-To: Patrick van der Valk "CCL:Commercial Postings on CCL" (May 31, 10:10am) References: Reply-to: istvan@bioorg.ee.cua.edu X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: Patrick van der Valk Subject: Re: CCL:Commercial Postings on CCL Cc: chemistry@ccl.net Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi, I find very helpful those press releases and anouncements of new software. Sincerely, Istvan -- ************************************************* Istvan Enyedy The Catholic University of America Chemistry Department Washington DC 20064 email istvan@bioorg.ee.cua.edu phone 202-319-5707 or 5349 fax 202-319-5381 ************************************************** From owner-chemistry@ccl.net Fri May 31 12:50:52 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id MAA18492; Fri, 31 May 1996 12:41:06 -0400 (EDT) Received: from sorak.kaist.ac.kr for sylee@sorak.kaist.ac.kr by bedrock.ccl.net (8.7.5/950822.1) id MAA27665; Fri, 31 May 1996 12:41:03 -0400 (EDT) Received: (from sylee@localhost) by sorak.kaist.ac.kr (8.6.12H1/8.6.12) id BAA29793 for CHEMISTRY@ccl.net; Sat, 1 Jun 1996 01:41:15 +0900 Date: Sat, 1 Jun 1996 01:41:15 +0900 From: sang-yeon lee Message-Id: <199605311641.BAA29793@sorak.kaist.ac.kr> To: CHEMISTRY@ccl.net Subject: Requesting Crystal and Molecular Structure of Phenanthroline. Dear CCLers: Hello, I would like to know the crystal and molecular structure of phenanthrolines, especially 4,5 isomer. Any information will be much helpful to me. Thanks you in advance. Sang Yeon Lee sylee@sorak.kaist.ac.kr From Vladimir.Shcherbukhin@hassle.se.astra.com Fri May 31 14:50:52 1996 Received: from x400.swip.net for Vladimir.Shcherbukhin@hassle.se.astra.com by www.ccl.net (8.7.5/950822.1) id OAA19255; Fri, 31 May 1996 14:23:34 -0400 (EDT) X400-Received: by /ADMD=INTERX/C=SE/; Relayed; Fri, 31 May 1996 20:23:25 +0200 X400-Received: by mta INTERX2 in /ADMD=INTERX/C=SE/; Relayed; Fri, 31 May 1996 20:23:25 +0200 X400-Received: by mta astrase1 in /ADMD=INTERX/C=SE/; Relayed; Fri, 31 May 1996 21:23:17 +0200 X400-Received: by /PRMD=ASTRA/ADMD=400NET/C=SE/; Relayed; Fri, 31 May 1996 21:23:46 +0200 Date: Fri, 31 May 1996 21:23:46 +0200 X400-Originator: Vladimir.Shcherbukhin@hassle.se.astra.com X400-Recipients: non-disclosure:; X400-MTS-Identifier: [/PRMD=ASTRA/ADMD=400NET/C=SE/;960531192346] Original-Encoded-Information-Types: teletex X400-Content-Type: P2-1984 (2) Content-Identifier: CSI NC V3.0 From: Shcherbukhin Vladimir Message-ID: <"001F5A09.MAI*/G=Vladimir/S=Shcherbukhin/O=Astra Hassle AB/PRMD=ASTRA/ADMD=400NET/C=SE/"@MHS> To: CCL (Receipt Notification Requested) (Non Receipt Notification Requested) Subject: Question: software for calculating solvent accesible surface area Hello folks, I'm looking for a program (may also include Sybyl SPL) to calculate hydrophobic and hydrophilic areas on the solvent accessible surface of a small molecule. Who can help ? Thanks, Marcel Linschoten, Sweden