From noy@tci002.uibk.ac.at Fri Jan 27 00:40:00 1995 Received: from uibk.ac.at for noy@tci002.uibk.ac.at by www.ccl.net (8.6.9/930601.1506) id AAA16185; Fri, 27 Jan 1995 00:32:34 -0500 Received: from tci002.uibk.ac.at by uibk.ac.at with SMTP id AA25371 (5.65c/IDA-1.4.4 for ); Fri, 27 Jan 1995 06:32:15 +0100 Received: by tci002.uibk.ac.at (AIX 3.2/UCB 5.64/CFIBK-2e.AIX) id AA27500; Fri, 27 Jan 1995 06:32:13 +0100 From: noy@tci002.uibk.ac.at (Teerakiat Kerdcharoen) Message-Id: <9501270532.AA27500@tci002.uibk.ac.at> Subject: Re: CCL:Chemistry Departmental Home Pages: I vote for UCLA as a standard. To: chemistry@ccl.net Date: Fri, 27 Jan 1995 06:32:13 +0100 (NFT) In-Reply-To: from "Steven Schafer" at Jan 26, 95 09:59:48 am X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 942 : : I myself disagree with UCLA. I have been trying to get our site on : that list for almost a month now. I have sent a number of e-mail : messages to no avail, and I continually see the list being updated. I : seriosly think UCLA needs some competition on the list of WWW sites by : subject. Our site is on a number of other sites, is this then bias, who : knows but it is very agrivating. I will be adding a list to our site, at : least so that our faculty can have an updated list. : : Steven Schafer : S.U.N.Y. Binghamton Chemistry Department : Binghamton, NY USA : http://chemiris.chem.binghamton.edu:8080 Sound fair enough but do anywho maintain a pointing pages to computational-chemistry relevance ? There might be some de facto standard out there in the cyberspace. take care, Teerakiat From Karl.F.Moschner@urlus.sprint.com Fri Jan 27 01:40:01 1995 Received: from sprintf.merit.edu for Karl.F.Moschner@urlus.sprint.com by www.ccl.net (8.6.9/930601.1506) id AAA16244; Fri, 27 Jan 1995 00:42:59 -0500 X400-Received: by mta merit in /PRMD=internet/ADMD=telemail/C=us/; Relayed; Thu, 26 Jan 1995 20:23:13 -0500 X400-Received: by /ADMD=TELEMAIL/C=US/; Relayed; Thu, 26 Jan 1995 19:44:30 -0500 X400-Received: by /PRMD=SMXFL2/ADMD=TELEMAIL/C=US/; Relayed; Thu, 26 Jan 1995 19:55:29 -0500 X400-Received: by /PRMD=LANGATE/ADMD=TELEMAIL/C=GB/; Relayed; Thu, 26 Jan 1995 19:55:00 -0500 Date: Thu, 26 Jan 1995 19:55:00 -0500 X400-Originator: Karl.F.Moschner@urlus.sprint.com X400-Recipients: non-disclosure:; X400-MTS-Identifier: [/PRMD=LANGATE/ADMD=TELEMAIL/C=GB/;Thu Jan 26 19:55:18 199500] X400-Content-Type: P2-1984 (2) Content-Identifier: CCL: QCPE Info From: Karl.F.Moschner@urlus.sprint.com Message-ID: <"Thu Jan 26 19:55:18 199500*/I=F/G=Karl/S=Moschner/OU=4267EDUR/O=TMUS.URL/PRMD=LANGATE/ADMD=TELEMAIL/C=GB/"@MHS> To: chemistry@ccl.net Subject: CCL: QCPE Info In response to inquiries about QCPE: e-mail: qcpe@ucs.indiana.edu Phone: (812) 855-4784 FAX: (812) 855-5539 Internaet access for information and catalogues: anonymous@qcpe6.chem.indiana.edu Password: guest No, they don't distribute software for free but it is, in my opinion, worth the price. The day of Internet credit will come...soon! _______________________________________________________________________ / \ | The opions are those of the author and not Unilever Research U. S. | | | | Karl F. Moschner, Ph. D. | | | | Unilever Research U. S. e-mail: Karl.F.Moschner@urlus.sprint.com | | 45 River Road Phone: (201) 943-7100 x2629 | | Edgewater, NJ 07020 FAX: (201) 943-5653 | \_______________________________________________________________________/ From HRUSAK@jh-inst.cas.cz Fri Jan 27 02:40:08 1995 Received: from uivt1.uivt.cas.cz for HRUSAK@jh-inst.cas.cz by www.ccl.net (8.6.9/930601.1506) id CAA16836; Fri, 27 Jan 1995 02:08:35 -0500 Received: from mathstat.yorku.ca by uivt1.uivt.cas.cz (4.0/SONY-4.0MX) id AB01075; Fri, 27 Jan 95 08:06:52 +0100 Received: from BOB/MAILQUEUE by bob223.jh-inst.cas.cz (Mercury 1.11); Fri, 27 Jan 95 8:07:03 GMT+1 Received: from MAILQUEUE by BOB (Mercury 1.11); Fri, 27 Jan 95 8:01:20 GMT+1 From: "Dr. Jan Hrusak" Organization: Institute of Physical Chemistry To: chemistry@ccl.net Date: Fri, 27 Jan 1995 08:01:13 +0100 Subject: Re: CCL: I vote for UCLA too Return-Receipt-To: "Dr. Jan Hrusak" Priority: normal X-Mailer: Pegasus Mail/Windows (v1.22) Message-Id: <3E6F21D743E@bob223.jh-inst.cas.cz> The discussion on about the chemistry home pages in hypper text is quite similar to the Barbie talks we had few month ago. Please stop it. There are other more important things to do. Jan Hrusak ---------------------------------------------------------------------------- Dr. Jan Hrusak ############################### J. Heyrovsky Institute of Physical Chemistry ## MEMOR ESTO CONGREGATIONIS ## Academy of Sciences of the Czech Republic ## TVAE QVAM POSSEDISTI ## Dolejskova 3, CZ-182 23 Prague 8 ## AB INITIO ## Czech Republic ############################### ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Phone: (0042 2) 66 05 3436 FAX: (0042 2) 858 2307 E-Mail: hrusak@jh-inst.cas.cz ---------------------------------------------------------------------------- From szilagyi@indy.mars.vein.hu Fri Jan 27 03:40:09 1995 Received: from miat0.vein.hu for szilagyi@indy.mars.vein.hu by www.ccl.net (8.6.9/930601.1506) id DAA17413; Fri, 27 Jan 1995 03:02:08 -0500 Received: by miat0.vein.hu (5.65/DEC-Ultrix/4.3) id AA27462; Fri, 27 Jan 1995 09:01:08 -0600 Received: by indy.mars.vein.hu (931110.SGI/930416.SGI.AUTO) for @miat0.vein.hu:chemistry@ccl.net id AA03217; Fri, 27 Jan 95 09:04:39 +0100 From: "Robert K. Szilagyi" Message-Id: <9501270904.ZM3215@indy.mars.vein.hu> Date: Fri, 27 Jan 1995 09:04:33 +0100 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: chemistry@ccl.net Subject: Terminology Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Dear CCL-fellows, I have a small problem in terminology. I am looking for the correct terminology of the following comparision methods. (Basically, I am using molecular mechanical technique, but I think this problem is much more wide than I expect!) METMOD A. All of the geometrical parameters (bond lenghts, angles, distances and torsions) are calculated for the experimental and the calculated structures. Selected statistical properties are analysed such as mean, median, minima, maxima, deviation, etc. The differences between the experimental and the calculated parameters are displayed as an error. METMOD B. The experimental and the calculated structures are compared using the overlay (or fitting) method (all atoms, all heavy atoms, selected atoms only, etc.). The diferences are presented in RMS and/or AVERAGE fitting error. I tried to create simple names for these methods. Here comes my version. Please send me a note, if you know better, than mine. METMOD A is the Parametric Method METMOD B is the Molecular Method Thanks in advance, Rob -- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Robert K. Szilagyi University of Veszprem METMOD FF research fellow Dept. Org. Chem. L1 Email: szilagyi@miat0.vein.hu Veszprem, H-8201 L2 | R1 szilagyi@indy.mars.vein.hu Egyetem u. 10 >W=C< Phone: +36-(88)-422022/156 P.O.Box 158 L3 | R2 FAX: +36-(88)-426016 HUNGARY L4 http://indy.mars.vein.hu:8000/molmod.html ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From h.rzepa@ic.ac.uk Fri Jan 27 04:40:03 1995 Received: from romeo.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.6.9/930601.1506) id EAA17963; Fri, 27 Jan 1995 04:06:47 -0500 Received: from cscmgb.cc.ic.ac.uk (actually sg1.cc.ic.ac.uk) by romeo.ic.ac.uk with SMTP (PP); Fri, 27 Jan 1995 09:05:57 +0000 Received: from macb.ch by cscmgb.cc.ic.ac.uk (931110.SGI/4.0) id AA23901; Fri, 27 Jan 95 09:05:52 GMT X-Sender: rzepa@155.198.63.8 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 27 Jan 1995 09:05:55 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Rzepa,Henry) Subject: Re: CCL:Chemistry Departmental Home Pages Steve Bachrach writes; > >I hope this doesn't start a flame war, but web designers really need to start >to think about what the hell they are trying to provide on the net. > I ensorse this totally. The real crunch is whether people feel inclined to visit any site repeatedly. They will only do this when they feel the site has quality. Why do people read JACS? Because of its reputation and because it has something worth reading. I agree that many departments will want to attract graduate students, and hence advertise their "wares". But we are at the start of the possibilities of what can be done, and we need innovation, and lots of it, to survive the "information morass" into which we risk falling. Dr Henry Rzepa, Department of Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 2.1.1, Tel (44) 171 594 5774 or 594 5809. Fax: (44) 171 594 5804. World-Wide-Web URL: http://www.ch.ic.ac.uk/rzepa.html From mik@CHEM.UCLA.EDU Fri Jan 27 05:01:18 1995 Received: from krypton.chem.ucla.edu for mik@CHEM.UCLA.EDU by www.ccl.net (8.6.9/930601.1506) id EAA18047; Fri, 27 Jan 1995 04:26:29 -0500 Received: (from mik@localhost) by krypton.chem.ucla.edu (8.6.9/8.6.9) id XAA07205 for CHEMISTRY@ccl.net; Thu, 26 Jan 1995 23:55:47 -0800 Date: Thu, 26 Jan 1995 23:55:47 -0800 From: Max Kopelevich Message-Id: <199501270755.XAA07205@krypton.chem.ucla.edu> To: CHEMISTRY@ccl.net Subject: CCL:Chemistry Departmental Home Pages Brad Isbister writes: >Netters, > >I have found several haphazard collections of Chemistry Department Home Pages >on the net, but each is only a partial list. I'd like to create an index of >all available chemistry department WWW Home pages. Since I'm not so hot at >writing a forms interface in HTML, I'll be collecting entries via e-mail. and Dr. Henry Rzepa responds >I beg to differ. I would like to propose that the UCLA collection, which is >well over a year old now, and very comprehensive, be regarded as the >de facto standard, which we all adopt. I, along with many others, send >new entries to this collection in preference to all others. >Shall we have a vote? UCLA list of about 120 academic and a small number of commercial and non-profit Chemistry WWW sites can be located at http://www.chem.ucla.edu/chempointers.html I welcome any suggestions related to the content, organization, or maintenance of this list. --max Max Kopelevich Department of Chemistry UCLA From h.rzepa@ic.ac.uk Fri Jan 27 05:17:59 1995 Received: from romeo.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.6.9/930601.1506) id EAA17966; Fri, 27 Jan 1995 04:06:53 -0500 Received: from cscmgb.cc.ic.ac.uk (actually sg1.cc.ic.ac.uk) by romeo.ic.ac.uk with SMTP (PP); Fri, 27 Jan 1995 09:06:01 +0000 Received: from macb.ch by cscmgb.cc.ic.ac.uk (931110.SGI/4.0) id AA23910; Fri, 27 Jan 95 09:05:56 GMT X-Sender: rzepa@155.198.63.8 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 27 Jan 1995 09:05:59 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Rzepa,Henry) Subject: Re: CCL:Chemistry WWW >For those of you keeping a WWW chemistry list up to date, >try using webcrawler to find new sites. A search for >"chemistry" turned up many hits > >http://webcrawler.cs.washington.edu/WebCrawler/WebQuery.html This raises an other interesting issue. Does Webcrawler (my favourite is Lycos; http://fuzine.mt.cs.cmu.edu/mlm/lycos-home.html) provide any measure of "quality"? I believe most strongly that this can only be done by "humans". OK, now we have a problem of comprehensiveness vs quality. I would not claim that any collection of home pages really addresses this issue. Indeed, for any single person to set themselves up as the arbitor of quality is also dangerous. So how do we give a star rating to any page? Do we have an Oscar ceremony each year? Does it go by word-of-mouth? Lets face it, most people can place chemistry journals in their "unnoficial" pecking order of quality with little difficulty. I am not offering answers here, but I think we should try to get some!! Maybe via an ACS symposium? In Chicago this August? Dr Henry Rzepa, Department of Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 2.1.1, Tel (44) 171 594 5774 or 594 5809. Fax: (44) 171 594 5804. World-Wide-Web URL: http://www.ch.ic.ac.uk/rzepa.html From h.rzepa@ic.ac.uk Fri Jan 27 05:35:04 1995 Received: from romeo.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.6.9/930601.1506) id EAA17956; Fri, 27 Jan 1995 04:06:44 -0500 Received: from cscmgb.cc.ic.ac.uk (actually sg1.cc.ic.ac.uk) by romeo.ic.ac.uk with SMTP (PP); Fri, 27 Jan 1995 09:05:37 +0000 Received: from macb.ch by cscmgb.cc.ic.ac.uk (931110.SGI/4.0) id AA23881; Fri, 27 Jan 95 09:05:32 GMT X-Sender: rzepa@155.198.63.8 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 27 Jan 1995 09:05:35 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Rzepa,Henry) Subject: Re: CCL:Why vote >> There has been some discussion over who should maintain >> the official chemistry web pointer page. >> >> I feel that this whole conversation is clearly just silly. > > > Me too. Would the people who express this point of view also take the same attitude over naming compounds systematically, or using SI units? No doubt the existance of e.g. the IUPAC organisation would also be questioned? The biggest problem that faces new WWW users is "where to start". I have many people who tell me this. There are many others who have little clear idea of where to "make their new pages known to the world". We have two choices a) A commercial organisation takes over all responsibility. They would need to make this activity profitable. b) We try to gain consensus over a single supported site in the academic sector. The model I would use is that of the Cambridge structural data center. Because everyone sends their x-ray coordinates there, we have a wonderful database available to the community which has progressed science immeasurably. I do not view this issue as a silly one leading nowhere. On the contrary, it is of profound importance how we organise ourselves in these matters. Dr Henry Rzepa, Department of Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 2.1.1, Tel (44) 171 594 5774 or 594 5809. Fax: (44) 171 594 5804. World-Wide-Web URL: http://www.ch.ic.ac.uk/rzepa.html From Olivier.Schafer@unifr.ch Fri Jan 27 05:40:07 1995 Received: from swifr9 for Olivier.Schafer@unifr.ch by www.ccl.net (8.6.9/930601.1506) id EAA18187; Fri, 27 Jan 1995 04:50:25 -0500 Message-Id: <199501270950.EAA18187@www.ccl.net> Received: from UFPER6.UNIFR.CH by swifr9 with SMTP (PP); Fri, 27 Jan 1995 10:50:18 +0100 Received: from UFPER6.UNIFR.CH via Pony Express VMS Mail FPI (v8.1.1-fpi001); Fri, 27 Jan 95 10:49:06 MET Date: Fri, 27 Jan 95 10:49:06 MET From: Olivier Schafer To: chemistry@ccl.net Cc: Olivier.Schafer@unifr.ch Subject: ADF1.1.3(DFT) on DEC-alpha X-Vms-To: PONY%"CHEMISTRY@ccl.net" X-Vms-Cc: SCHAFER Dear CCL-fellows, I was unable to install the DFT program ADF(Version 1.1.3) on DEC-alpha workstation (VMS operating system). The program compiles smoothly but do not run the way it should (%FOR-F-OUTSTAOVE, output statement overflows record). Version 1.0.2 was running perfectly. The installation procedure for that kind of system would be very useful. Thanks in advance. Olivier --------------------------------------------------------------- Olivier Schafer, Ph. D. Institut de chimie inorganique et analytique Universite de Fribourg 4, rue du musee Phone: +41 37 29 87 49 1700 Fribourg FAX: +41 37 29 97 38 Switzerland E-mail: Olivier.Schafer@unifr.ch --------------------------------------------------------------- From Thomas.Bally@unifr.ch Fri Jan 27 05:51:49 1995 Received: from swifr9 for Thomas.Bally@unifr.ch by www.ccl.net (8.6.9/930601.1506) id DAA17786; Fri, 27 Jan 1995 03:56:08 -0500 Received: from sgpch1.unifr.ch by swifr9 with SMTP (PP); Fri, 27 Jan 1995 09:56:02 +0100 Received: from mt1-rep5-per-a1.unifr.ch by sgpch1.unifr.ch via SMTP (940715.SGI.52/920502.SGI.AUTO) for @mailserver1.unifr.ch:CHEMISTRY@ccl.net id AA01682; Fri, 27 Jan 95 09:54:23 +0100 X-Sender: bally@sgpch1.unifr.ch Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 27 Jan 1995 10:01:24 +0100 To: CHEMISTRY@ccl.net From: Thomas.Bally@unifr.ch (Thomas Bally) Subject: Chemistry WWW home pages Dear Netters, I think the ongoing discussion about Chemistry WWW home pages touches on some rather fundamental issues of communication such as they emerge in the wake of the new technologies which have come upon us in the past few years and I strongly disagree with those who say that it is "just silly". Now that anyone with access to the Internet has potentially enormous amounts of information literally at his fingertips, the usefulness of this depends largely on how it is structured. WWW does not solve this problem for us, in the worst of cases it just sends us spinning around in Hypercircles while abusing bandwidth to make links to servers all over the world, each of which of course greets us with a pretty picture of several hundred kB. Coming to the question of Chemistry WWW home pages, I think what we should strive for is subdivision of the task, i.e. each country (perhaps each state in the US) should designate a site which maintains links to all WWW home pages of Chemistry Departments in that country (state), and which in turn offers links to the Chemistry home pages of all other countries. What UCLA has now is very nice, but if this list becomes as comprehensive as it should it will be impossible to use in its present form. Also, no single institution can be burdened with the task of maintaining and updating links to Chemistry WWW home pages all over the world. I think what will happen if the Chemistry community proves unable to provide some structure to these home page directories, some commercial enterprise will do it and then we will have to pay in order to get access to reliable information which might as well be free. Is this what you guys who think that the whole debate is silly have in mind? Apart from that I agree with Steve Bachrach that the quality of the infor- mation offered on many WWW sites leaves a *lot* to be desired. Perhaps we need to wait a little longer for the dust to settle as many colleagues are still busy "constructing* their WWW pages, but I would advocate that some minimal standards be published which say what information should be contained in these (such as e-mail addresses and phone numbers of *all* faculty) for the benefit of those who start out in this business. thomas *-------------------------------------------------------------------------* | Prof. Thomas Bally | E-mail: Thomas.Bally@unifr.ch | | Institute for Physical Chemistry | WWW page: | | University of Fribourg | http://sgich1.unifr.ch/pc.html | | Perolles | | | CH-1700 FRIBOURG | Tel: 011-41-37 29 8705 | | Switzerland | FAX: 011-41-37 29 9737 | *-------------------------------------------------------------------------* From D.A.Buttar@bath.ac.uk Fri Jan 27 05:57:14 1995 Received: from goggins.bath.ac.uk for D.A.Buttar@bath.ac.uk by www.ccl.net (8.6.9/930601.1506) id FAA18305; Fri, 27 Jan 1995 05:06:22 -0500 Received: from bath.ac.uk (actually ss1.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Fri, 27 Jan 1995 09:54:39 +0100 Date: Fri, 27 Jan 95 9:55:24 GMT From: David Buttar To: CHEMISTRY@ccl.net Subject: Gaussian RWF files Organization: University of Bath Message-ID: <9501270955.aa13652@ss1.bath.ac.uk> Earlier in the week a message was posted giving a tip for the reducing the size of Gaussian RWF files. --------------------------------------------------------------------------------- Netters: Recently I posed the question brought up by Chris Ehrendorfer concerning very large RW files to Mike Frisch, unaware/oblivious to this posting. Mike's reply was to reduce the size of the DIIS history and by not computing quadrupole and higher moments. He commented that the following would reduce the RW file by 2/3: Iop(3/32=1,5/39=10) 3/32 concerns moments and 5/39 concerns DIIS cycles, a max of 10 in this example. Hope this helps... Maybe it should be default? Regards, John -- John M. McKelvey email: mckelvey@Kodak.COM Computational Science Laboratory phone: (716) 477-3335 2nd Floor, Bldg 83, RL Eastman Kodak Company Rochester, NY 14650-2216 ----------------------------------------------------------------------------------- I have tried setting these non-standard options, and running several test jobs but I observed no difference in the size of the rwf files. Has anyone found the tip to work ? If so, I would appreciate a copy of the data file. cheers, David. ************************************************************************* * David Buttar Tel.(0225) 826 826 ext.5137 * * (Research Fellow) * * Chemistry Dept. E-mail chsdab@uk.ac.bath.midge * * University of Bath * * Claverton Down * * Bath * * U.K. * * * ************************************************************************* From AZHARI@FRCU.EUN.EG Fri Jan 27 07:40:07 1995 Received: from FRCU.EUN.EG for AZHARI@FRCU.EUN.EG by www.ccl.net (8.6.9/930601.1506) id HAA19431; Fri, 27 Jan 1995 07:19:26 -0500 From: Received: from FRCU.EUN.EG by FRCU.EUN.EG (PMDF V4.2-11 #3805) id <01HMCEBQ3RHS001CBR@FRCU.EUN.EG>; Fri, 27 Jan 1995 14:18:40 O Date: Fri, 27 Jan 1995 14:18:40 +0000 (O) Subject: SPECTRO program (summary) To: chemistry@ccl.net Message-id: <01HMCEBQ53PU001CBR@FRCU.EUN.EG> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear Netters: I posted to the CCL a question about four weeks ago about the SPECTRO program. The program is available from Prof. Andrew Willetts. His e-mail address is: aw118@cus.cam.ac.uk Anyone interested in having a copy of the program should contant him. Thank you very much for everyone offered me an assisstance and definitly to Prof. Willetts who gave me a copy of the program. Adel El-Azhary Chemistry Department Cairo University From J.E.Upham@reading.ac.uk Fri Jan 27 08:05:23 1995 Received: from mail3.rdg.ac.uk for J.E.Upham@reading.ac.uk by www.ccl.net (8.6.9/930601.1506) id HAA19366; Fri, 27 Jan 1995 07:09:18 -0500 Received: from scsscsc1 (actually host scsscsc1.rdg.ac.uk) by suma2.rdg.ac.uk with SMTP - Local (PP); Fri, 27 Jan 1995 12:08:18 +0000 Date: Fri, 27 Jan 1995 12:07:54 +0000 (GMT) From: John Upham X-Sender: scsupham@scsscsc1 To: Karl Jalkanen Cc: stuart@wucmd.wustl.edu, chemistry@ccl.net, gerard@scripps.edu, Karl Jalkanen Subject: CCL:Availability of CADPAC In-Reply-To: <199501261317.OAA27144@cvx12.inet.dkfz-heidelberg.de> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Thu, 26 Jan 1995, Karl Jalkanen wrote: > Could someone please mail me with information regarding the Cambridge > Analytical Derivatives Packages (CADPAC). There is a useful URL at http://www.cray.com/PUBLIC/DAS/files/CHEMISTRY/CADPAC.txt although the file is serial text ! john upham John Upham, Dept. of Chemistry, University of Reading, Berks., RG6 2AD, UK. Email: scsupham%reading.ac.uk@uk.ac (BITnet), scsupham@reading (JANET), WWW URL: http://www.chem.rdg.ac.uk/g50/mmrg/john/john.html Voice: +44 734 875123 x7451 (day), Fax: +44 734 311601 From mike@ibmchim1.ch.unito.it Fri Jan 27 09:40:24 1995 Received: from sbnto1.ch.unito.it for mike@ibmchim1.ch.unito.it by www.ccl.net (8.6.9/930601.1506) id IAA20320; Fri, 27 Jan 1995 08:42:08 -0500 From: Received: by sbnto1.ch.unito.it (5.57/Ultrix3.0-C) id AA03076; Fri, 27 Jan 95 14:44:14 +0100 Received: by ibmchim1.ch.unito.it (AIX 3.2/UCB 5.64/4.03) id AA14592; Fri, 27 Jan 1995 13:44:41 +0100 Date: Fri, 27 Jan 1995 13:44:41 +0100 Message-Id: <9501271244.AA14592@ibmchim1.ch.unito.it> To: chemistry@ccl.net Subject: EEC summer school Human Capital and Mobility Network DEVELOPMENTS AND APPLICATIONS OF THE HARTREE-FOCK METHOD IN MATERIALS SCIENCE Network School Hartree-Fock Theory of the Electronic Structure of Solids 17-27 September 1995, Villa Gualino, Torino, Italy Organizing Committee : Prof. R. Dovesi (Torino, Italy) Prof. P. D'Arco (Paris) Dr.V.R. Saunders (Daresbury, UK) Prof. W. Weyrich (Konstanz,Germany) AIM The aim of the school is to give the theoretical background to the Hartree-Fock method for the calculation of the electronic structure in periodic systems, together with practical instruction in the use of this technique. The target audience consists of postgraduate and postdoctoral chemists and physicists. The number of students will be limited to 35. The morning sessions will be devoted to presentations by experts in various aspects of the field, which are outlined below. The afternoons will be dedicated to practical sessions, where examples are worked through in detail, and relevant software demonstrated. The practical sessions will make use of on-site workstations, and other computers (CRAY YMP, CRAY C90, CRAY T3D) both within the University of Torino, and beyond (for example, specialist massively-parallel hardware in Bologna, Edinburgh and Daresbury). THE MORNING SESSION The topics for the morning sessions are as follows: - Crystalline geometry and symmetry. To include an explanation of space group notation. - Reciprocal Space. To include a discussion of Bloch's theorem and periodic boundary conditions. - Hartree-Fock theory under periodic boundary conditions. To include sampling of reciprocal space and the determination of the Fermi energy. - The treatment of exchange terms. The treatment of coulomb terms. - Selection and optimization of basis sets. - The exploitation of point and translational symmetry. - Direct versus orthodox implementations of the theory. - Implementation on parallel computers. - The Unrestricted Hartree-Fock scheme. - A posteriori correlation to the Hartree-Fock energy. - Implementation of a periodic LCAO density-functional scheme. - Defects and surfaces: supercell, embedded cluster and saturated cluster techniques. - The topological analysis of the electron density distribution. - Electron momentum distributions, Compton scattering experiments. - The calculation of X-ray structure factors. - The electrostatic potential and related quantities. - Elastic properties and phonons. - Crystal response theory - the dielectric tensor. - The simulation of the effect of pressure. - The simulation of the effect of temperature. - Neutron scattering experiments. - Magnetic properties: experiments and calculations. THE AFTERNOON SESSION The afternoon sessions will consist largely of investigations and problem-solving exercises, often requiring that the student has access to state-of-the-art software. The CRYSTAL95 and two DF codes (PW and LAPW) will be available for use. The general aim is to broaden and deepen the knowledge imparted in the morning sessions. These exercises will be carried out under the supervision of the lecturers. Some typical examples follow: - The convergence of lattice sums in direct space. - Integration in reciprocal space. - Understanding crystal structure and symmetry via a graphical user interface. - The graphical display of crystalline properties. - Basis set optimization. - Calculation of the bulk modulus of a simple crystal. - Hartree-Fock versus Density Functional calculations. - Matrix diagonalization techniques - a cross comparison. - The calculation and interpretation of Compton profiles in a simple ionic crystal. - The topological analysis of the charge density of a simple molecular crystal. - The interpretation of the density of states in a transition metal oxide. - Can Hartree-Fock eigenvalues be used to interpret experimental spectra? - The calculation of X-ray structure factors for a simple system and comparison with experiment. LECTURERS E. Apra' N.M. Harrison M. Rasetti T. Asthalter M. Leslie R. Resta M. Catti A. Lichanot C. Roetti M. Causa' W. C. Mackrodt V.R. Saunders A. Dal Corso J.P. Malrieu K. Schwarz P. D'Arco R. Orlando M.D. Towler R. Dovesi F. Parmigiani P. Ugliengo J.B. Forsyth U. Pietsch D. Viterbo C. Gatti C. Pisani W. Weyrich Additional information can be obtained from: EEC School 1995 - Prof. Roberto Dovesi Theoretical Chemistry Group -University of Torino Via Giuria 5 - I 10125 - Torino - Italy Phone: +39-11-6707564 FAX: +39-11-6707855 e-mail: eec95@ibmchim1.ch.unito.it LOCATION The school will be held at Villa Gualino, a conference centre located in a picturesque park on a hill overlooking Torino and the river Po. Villa Gualino is a few minutes from the historic centre of Torino. Public transport facilities connect the city with the international airport (Caselle). The cost of the school will be 1.600.000 Italian lire (single room) and 1.350.000 (double room) for university researchers, and 2.400.000 for others. The total fee for the summer school includes food, lodging and a small tuition fee. It is assumed that the majority of students can find their own financial source to cover expenses, but a small number of bursaries will be available. Please inform us if you wish to apply for such support. It would be wise to investigate other possible means of covering expenses however, since the number of such applications is certain to be much larger than the number of available bursaries. The number of students will be limited to around 35. Participation cannot therefore be guaranteed for all applicants. Please indicate your interest by returning the attached form no later than February 15th, 1995. A second circular will be sent out to those who reply by this date. ---------------------------------------------------------- Name _________________________________________________ Affiliation _________________________________________________ Address _________________________________________________ E-mail _________________________________________________ FAX Phone _________________________________________________ Please send circular and registration form ___ I need a letter of invitation to receive travel funds ___ I need to apply for a bursary ___ I plan to attend with 40% ___ 80% ____ 100% ____ probability From sl262596@sal-next2.sal.itesm.mx Thu Jan 26 15:40:02 1995 Received: from sal-next2.sal.itesm.mx for sl262596@sal-next2.sal.itesm.mx by www.ccl.net (8.6.9/930601.1506) id OAA09156; Thu, 26 Jan 1995 14:56:52 -0500 Received: by sal-next2.sal.itesm.mx (NeXT-1.0 (From Sendmail 5.52)/NeXT-2.0) id AA04309; Thu, 26 Jan 95 13:52:59 GMT-0600 Date: Thu, 26 Jan 95 13:52:59 GMT-0600 From: sl262596@sal-next2.sal.itesm.mx (Gonzalo Villa) Message-Id: <9501261952.AA04309@sal-next2.sal.itesm.mx> To: chemistry@ccl.net Subject: Need program naming organic compunds I want to know where in the internet I can find a program that will help me name organic compounds. I am actually studying organic chemistry and I have problems with this subject. Gonzalo Villa ITESM Campus Saltillo sl262596@sal-next2.sal.itesm.mx From sl262596@sal-next2.sal.itesm.mx Thu Jan 26 15:40:02 1995 Received: from sal-next2.sal.itesm.mx for sl262596@sal-next2.sal.itesm.mx by www.ccl.net (8.6.9/930601.1506) id OAA09156; Thu, 26 Jan 1995 14:56:52 -0500 Received: by sal-next2.sal.itesm.mx (NeXT-1.0 (From Sendmail 5.52)/NeXT-2.0) id AA04309; Thu, 26 Jan 95 13:52:59 GMT-0600 Date: Thu, 26 Jan 95 13:52:59 GMT-0600 From: sl262596@sal-next2.sal.itesm.mx (Gonzalo Villa) Message-Id: <9501261952.AA04309@sal-next2.sal.itesm.mx> To: chemistry@ccl.net Subject: Need program naming organic compunds I want to know where in the internet I can find a program that will help me name organic compounds. I am actually studying organic chemistry and I have problems with this subject. Gonzalo Villa ITESM Campus Saltillo sl262596@sal-next2.sal.itesm.mx From young@jschem.korea.ac.kr Fri Jan 27 03:40:07 1995 Received: from jschem.korea.ac.kr for young@jschem.korea.ac.kr by www.ccl.net (8.6.9/930601.1506) id DAA17424; Fri, 27 Jan 1995 03:03:14 -0500 Received: (from young@localhost) by jschem.korea.ac.kr (8.6.9/8.6.9) id SAA00357 for chemistry@ccl.net; Fri, 27 Jan 1995 18:04:49 +0900 From: HyunSu Kim Message-Id: <199501270904.SAA00357@jschem.korea.ac.kr> Subject: MOPAC7 on SGI? To: chemistry@ccl.net Date: Fri, 27 Jan 1995 18:04:48 +0900 (JST) Dear Netters, I'm in trouble to compile MOPAC7 on SGI? Is there anyone who can help me? Actually, I got an error message 'segmentation fault' when trying to run. I would glad to know how to use MOPAC7 on SiliconGraphics Workstaion. Best wishes, HyunSu Kim ***** ~~~~~~~~~~~~~~~~ *** *** Computational Chemistry*** *** *** ** of *** * * *** ?* *** * *** *** young@jschem.korea.ac.kr * *** ** ***** ****** **** ** From mailer-daemon@csv.warwick.ac.uk Fri Jan 27 09:40:08 1995 Received: from violet.csv.warwick.ac.uk for mailer-daemon@csv.warwick.ac.uk by www.ccl.net (8.6.9/930601.1506) id JAA20753; Fri, 27 Jan 1995 09:02:38 -0500 Message-Id: <22264.199501271401@violet.csv.warwick.ac.uk> Received: from chem.warwick.ac.uk by violet.csv.warwick.ac.uk with SMTP id OAA22264; Fri, 27 Jan 1995 14:01:14 GMT Received: by chemhp.chem.warwick.ac.uk (1.37.109.4/16.2) id AA16750; Fri, 27 Jan 95 14:15:37 GMT From: Craig Wilson Subject: Re: CCL:Gaussian RWF files To: D.A.Buttar@bath.ac.uk (David Buttar) Date: Fri, 27 Jan 95 14:15:36 GMT Cc: CHEMISTRY@ccl.net In-Reply-To: <9501270955.aa13652@ss1.bath.ac.uk>; from "David Buttar" at Jan 27, 95 9:55 am Reply-To: msrge@csv.warwick.ac.uk Organization: University of Warwick, COVENTRY, CV4 7AL, England, UK. Telephone: 0203-522187 (International +44 203-522187) Mailer: Elm [revision: 70.85] > Earlier in the week a message was posted giving a tip for the reducing the size > of Gaussian RWF files. > > --------------------------------------------------------------------------------- > Netters: > > Recently I posed the question brought up by Chris Ehrendorfer concerning very > large RW files to Mike Frisch, unaware/oblivious to this posting. Mike's reply > was to reduce the size of the DIIS history and by not computing quadrupole and > higher moments. He commented that the following would reduce the RW file by > 2/3: > > Iop(3/32=1,5/39=10) > > 3/32 concerns moments and 5/39 concerns DIIS cycles, a max of 10 in this > example. > > Hope this helps... > > Maybe it should be default? > > Regards, > > John > > -- > > John M. McKelvey email: mckelvey@Kodak.COM > Computational Science Laboratory phone: (716) 477-3335 > 2nd Floor, Bldg 83, RL > Eastman Kodak Company > Rochester, NY 14650-2216 > ----------------------------------------------------------------------------------- > > > I have tried setting these non-standard options, and running several test jobs > but I observed no difference in the size of the rwf files. Has anyone found the tip > to work ? If so, I would appreciate a copy of the data file. > > > cheers, > David. > > Netters, I think that there is a typo in the original message. According to the Gaussian Programmers manual, the option to neglect quadrupole and higher moments in link 303 should be IOP(3/36=1) and NOT IOP(3/32=1). Craig ******************************************************************************* * Craig Wilson e-mail: msrge@csv.warwick.ac.uk * * Dept. of Chemistry * * University of Warwick * * COVENTRY Phone: 01203-523523 ext. 2541 (UK) * * CV4 7AL * * England, UK. * ******************************************************************************* From tominaga@st.rim.or.jp Fri Jan 27 10:40:08 1995 Received: from mail.st.rim.or.jp for tominaga@st.rim.or.jp by www.ccl.net (8.6.9/930601.1506) id JAA21586; Fri, 27 Jan 1995 09:49:15 -0500 Received: from [202.255.181.60] (ppp027.st.rim.or.jp [202.255.181.60]) by mail.st.rim.or.jp (8.6.9+2.4W/3.3W-rim1.0) with SMTP id XAA14123 for ; Fri, 27 Jan 1995 23:49:07 +0900 Message-Id: <199501271449.XAA14123@mail.st.rim.or.jp> Date: Fri, 27 Jan 1995 23:51:22 +0000 To: chemistry@ccl.net From: tominaga@st.rim.or.jp (Junji Tominaga) X-Sender: tominaga@mail.st.rim.or.jp (Unverified) Subject: Gibbs free energies of silver compounds MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8-J13) Dear Netters I am looking for the Gibbs free energies data of silver compounds, especially, AgO, Ag2O, AgSb,AgPt, AgPd or the other transition metal compounds of silver. If anyone knows them, please help me. Thank you Dr.J.Tominaga TDK R&D Center, JAPAN e-mail address: tominaga@st.rim.or.jp/or KYD03005@niftyserve.or.jp From smb@smb.chem.niu.edu Fri Jan 27 10:48:07 1995 Received: from mp.cs.niu.edu for smb@smb.chem.niu.edu by www.ccl.net (8.6.9/930601.1506) id KAA22007; Fri, 27 Jan 1995 10:00:17 -0500 Received: from cz2.chem.niu.edu by mp.cs.niu.edu with SMTP id AA24924 (5.67b/IDA-1.5 for <@mp.cs.niu.edu.chem.niu.edu:CHEMISTRY@ccl.net>); Fri, 27 Jan 1995 09:00:10 -0600 Received: from smb.chem.niu.edu by cz2.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @mp.cs.niu.edu.chem.niu.edu:CHEMISTRY@ccl.net) id AA01141; Fri, 27 Jan 95 08:26:54 -0600 Received: by smb.chem.niu.edu (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:CHEMISTRY@ccl.net) id AA19789; Fri, 27 Jan 95 08:26:53 -0600 Date: Fri, 27 Jan 95 08:26:53 -0600 From: smb@smb.chem.niu.edu (Steven Bachrach) Message-Id: <9501271426.AA19789@smb.chem.niu.edu> To: CHEMISTRY@ccl.net Subject: Chemistry WWW Sites and comprehensive Lists The discussions of chemistry WWW sites, while perhaps not traditionally a part of computational chemistry, is in my opinion a legitimate topic for discussion on this list. This list truly reaches the most computer and network savy subsection of the chemistry community. We are the pioneers of the web for the chemical community, and decisions we make now will likely set the precedent and the practice for years to come. I strongly object to people trying to limit the discussions on this list. If you are not interested in a particular subject, as indicated by the subject line, which Jan demands be present (a GREAT restriction), then just delete the message unread. Nobody is forcing anyone to read any mail message! In addition, the area of computational chemistry is amazingly broad, as evidenced by the Electronic Computational Chermistry Conference, where papers ranged from ab initio, semiempirical, EHT, and DFT calculations, to MD, MC, QSAR, drug design, use of computer in chemical education and the use of the web by chemists! One solution to a directory of WWW sites is to establish an automated (form-based) registration procedure, following the model at the NCSA home site. If there is interest in establishing this service, perhaps Max Kopelevich, and Henry Rzepa, and myself and other interested parties can set this up at a mutually agreed upon site. Steve Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 From MOR@vms.huji.ac.il Fri Jan 27 10:55:38 1995 Received: from VMS.HUJI.AC.IL for MOR@vms.huji.ac.il by www.ccl.net (8.6.9/930601.1506) id KAA22376; Fri, 27 Jan 1995 10:13:09 -0500 Message-Id: <199501271513.KAA22376@www.ccl.net> Received: by HUJIVMS (HUyMail-V7b); Fri, 27 Jan 95 17:12:51 +0200 Received: by HUJIVMS (HUyMail-V7b); Fri, 27 Jan 95 17:09:47 +0200 Date: Fri, 27 Jan 95 17:09 +0200 From: MOR@vms.huji.ac.il To: chemistry@ccl.net Subject: Hydrogen bond between water and alcohols Dear netters, On the 16-JAN-1995, i send this message to the network: >Dear netters, > >I am interested in the hydrogen bond energies between alcohols >and water: the bond should involve one water molecule and one >alcohol molecule. The important result I am looking for is the >donor - acceptor relations between the two. > >Does someone have references (both experimental and theoretical)? >I would be very grateful if I could obtain them, >of course I will summarize it to the net. 1. This is what Prof. Steve Scheiner wrote: Subject: water-alcohol in response to your CCL inquiry about water-alcohol H-bonding, try Peeters and Leroy, Theochem, 1994, vol. 314, p 39. ----- Steve Scheiner, Professor scheiner@qm.c-chem.siu.edu Dept. of Chemistry & Biochemistry MailCode 4409 Southern Illinois University Carbondale, IL 62901-4409 ph: 618/453-6476 fax: 618/453-6408 2. Andrey Bliznyuk pointed on this review: L.A. Curtiss, M. Blander, Chem. Rev. 1988, 88, p.827. 3. Gerry Guter suggested me to check the literature for papers on donor/acceptor studies by Robert Taft. I looked in the literature for Robert Taft's papers, I can finger the papers: A. Jose-Luis M. Abboud, Khadija Sraidi, Micheal H. Abraham and Robert W. Taft, J. Org. Chem., 1990, vol. 55, p. 2230-2232. B. Micheal H. Abraham and Robert W. Taft, J. Chem. Soc. PERKIN TRANS. 2, 1993, 305-306. 4. Yajun Zheng wrote this: H-Bond between water and alcohol We did some ab initio calculations on methanol---water interactions. Both complexes were examined. The references are: J. Comput. Chem. 1992, 13, 1151-1169 and J. Comput. Chem. 1994, 15, 1019-1040. The first reference is dealing with hydrogen bonds involved in proteins and sugar related biomolecules. The second one is a forcefield for carbohydrates, so it contains calculations for methanol--water also. Yajun 5. I can add to the list more papers: A. J.J. Dannenberg and E.M. Evleth, International Journal of Quantum Chemistry, 1992, Vol. 44, p. 869-885. B. D. Peeters and P. Huyskens, Journal of Molecular Structure, 1993, vol. 300, 539-550. C. Shigeki Tanabe, Takayuki Ebata, Masaaki Fujii and Naohiko Mikami, Chemical Physics Letters, 1993, vol. 215, p. 347-351. Bye, Mor ! *--------------------------------------------------------------------------- ! | E.Mail: mor@vms.huji.ac.il ! | Tel.: 972-2-757540 ! *--------------------------------------------------------------------------- From ravishan@swan.wcc.wesleyan.edu Fri Jan 27 11:40:13 1995 Received: from swan.wcc.wesleyan.edu for ravishan@swan.wcc.wesleyan.edu by www.ccl.net (8.6.9/930601.1506) id LAA23736; Fri, 27 Jan 1995 11:14:02 -0500 Received: by swan.wcc.wesleyan.edu (AIX 3.2/UCB 5.64/4.03) id AA10506; Fri, 27 Jan 1995 11:18:07 -0500 Date: Fri, 27 Jan 1995 11:18:07 -0500 Message-Id: <9501271618.AA10506@swan.wcc.wesleyan.edu> From: "G. Ravishanker" To: chemistry@ccl.net Subject: NSF Documents Hi Is there a WWW server in NSF from where we can review and pull program announcements from NSF? Thanks in advance. Ravi From jesus@canarylab.chem.nyu.edu Fri Jan 27 12:40:20 1995 Received: from acf6.acf.nyu.edu for jesus@canarylab.chem.nyu.edu by www.ccl.net (8.6.9/930601.1506) id MAA24887; Fri, 27 Jan 1995 12:25:10 -0500 Received: from canarylab.chem.nyu.edu ("port 3467"@CANARYLAB.CHEM.NYU.EDU) by ACFcluster.NYU.EDU (PMDF V4.3-13 #8043) id <01HMCADYDY34Y0VPED@ACFcluster.NYU.EDU>; Fri, 27 Jan 1995 12:25:46 -0400 (EDT) Received: by canarylab.chem.nyu.edu (940406.SGI/931108.SGI.AUTO.ANONFTP) for @acfcluster.nyu.edu:CHEMISTRY@ccl.net id AA18104; Fri, 27 Jan 95 12:33:32 -0500 Date: Fri, 27 Jan 1995 12:33:28 -0500 (EST) From: jesus@canarylab.chem.nyu.edu (Jesus M. Castagnetto Mizuaray) Subject: Re: CCL:Chemistry WWW To: CHEMISTRY@ccl.net (Computational Chemistry List) Message-id: <9501271733.AA18104@canarylab.chem.nyu.edu> Organization: New York University, Department of Chemistry MIME-version: 1.0 X-Mailer: ELM [version 2.4 PL21] Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7bit Content-length: 3015 Hello all! Here my 2 cents on this topic. H. Rzepa said: [...stuff deleted...] > This raises an other interesting issue. Does Webcrawler (my favourite > is Lycos; http://fuzine.mt.cs.cmu.edu/mlm/lycos-home.html) > provide any measure of "quality"? I believe most strongly that this > can only be done by "humans". OK, now we have a problem of > comprehensiveness vs quality. Agree, it is not easy to "measure" the quality of the material: something related to the usefulness of the information, the depth of coverage, the clarity, but what is clear for someone may not be clear to some other one, e.g. a "bench" organic chemistry may find difficult to follow the intrincacies of a force field parametrization procedure or a sophisticated computational model, maybe he(she) will get the "feeling". So maybe the material in the WWW should have several "layers" of organization, so you can reach a wider group? > I would not claim that any collection > of home pages really addresses this issue. Indeed, for any single > person to set themselves up as the arbitor of quality is also > dangerous. Not only dangerous, also imprecise, because it will be a subjective judgement, it is not clear how one can measure a WWW page, the usual notions that one (conciously or not) apply to the judgement of the validity or quality of journal articles or books is not easily transferable to the WWW. Most of the time you find a mixed bag of materials, some good, some not so; that is because this is a medium in evolution, the standards are still being develop. So maybe some degree of responsability and awareness of what is avialable should guide the WWW authors. Try to offer something original or at least not to be a mirror only of another Web page (although this could have its uses). > So how do we give a star rating to any page? Do > we have an Oscar ceremony each year? Does it go by word-of-mouth? > Lets face it, most people can place chemistry journals in their > "unnoficial" pecking order of quality with little difficulty. I > am not offering answers here, but I think we should try to get some!! Agree on this also. Maybe a loosely coupled "peer review"-style mechanism? (this has its problems), or have an annual (or other periodicity) Web page vote (a la PING -URL unrelated to chemistry-), some editorial rules like the ones that exist for journal articles, or maybe measure by the number of acesses to a Web page (a statistical and maybe flawed measure of the quality or degree of interest of the page), or something else. One last thing. If this discussion is going to go for long, maybe it will be pertinent to take it out of the CCL list so we don't deviate >from the topics this list was created for. Greetings. _____ Jesus M. Castagnetto Mizuaray . "Energy of activation: The useful Dep. of Chemistry - NYU . amount of energy contained in a 4 Washington Pl, Rm 514, NY 10003 . cup of coffe" (The Last Word-The cstgnttj@acfcluster.nyu.edu . Ultimate Scientific Dictionary) From toni@athe.wustl.edu Fri Jan 27 12:50:57 1995 Received: from wugate.wustl.edu for toni@athe.wustl.edu by www.ccl.net (8.6.9/930601.1506) id MAA25525; Fri, 27 Jan 1995 12:50:57 -0500 Received: by wugate.wustl.edu (5.67b/WUSTL-0.3) with SMTP id AA14552; Fri, 27 Jan 1995 11:50:56 -0600 Received: by athe.WUStL.EDU (8.6.9/SMI-SVR4) id LAA03571; Fri, 27 Jan 1995 11:50:55 -0600 Date: Fri, 27 Jan 1995 11:50:55 -0600 From: toni@athe.wustl.edu (Toni Kazic) Message-Id: <199501271750.LAA03571@athe.WUStL.EDU> To: Thomas.Bally@unifr.ch Cc: CHEMISTRY@ccl.net In-Reply-To: (Thomas.Bally@unifr.ch) Subject: Re: CCL:Chemistry WWW home pages Dear Netters, I have been following the discussion of Web pages with much interest and would like to offer some comments. I strongly agree that it merits discussion. 1. I think the idea that a single (or country-specific) HTML page(s) with links is required to prevent confusion is missing the boat slightly. I suggest it would be more useful to have a database of URNs with additional information in fields as to type and nature of data. The database itself need not exist in a single physical location, but would also be distributed over the net (otherwise, the access times would be even longer than when everyone had the NCSA Mosaic page as their Mosaic default!). Declaring a site to the database could be done in a single-line email message. This suggestion has deliberate resemblances to the planned evolution of the Web and its pointers to logical addressing of the name space. As individuals move from one institution to the other, the accession address (i.e. URL) is likely to change, but the URN (the logical address) would not --- except in the database storing the (URN,URL) tuple. One could set up such a database for chemistry web pages, and make the database accessible at several sites, as a temporary measure until Nirvana strikes (and as a way of experimenting with approaches to the issues of point 2). 2. The quality issue has several sides. One strength of the Web is its unrefeered nature, which has resulted in an enormous explosion. Vetting by a committee would probably inhibit this. On the other hand, there is a real need for quality sources on the Web in addition to the free-for-all. These are not mutually inimicable goals, however. Everyone contributes their cystallographic coordinates to Brookhaven or Cambridge, but those sites have a significant investment of funds and staff devoted to maintaining the site (your taxes at work). I strongly believe that many databases need to evolve towards electronic entry by the community with curatorial maintenance by a staff and quality decisions made by peer review. This is essentially the paper-based model we have now, in terms of publication processing. But all of this requires resources. As someone who offers some material to the Web on essentially no resources, I can say it is not a trivial task to keep data flowing in ways consistent with our scientific goals and to actually mount the Web pages. Even more, it requires community support to serve on the necesary review panels. I am not sure how much time many have for the latter --- we had a real set of howlers on Klotho for a while which no one wrote me about, yet (some) people glanced at those particular pages. [I treasure those who have taken the time to talk with me, and welcome all comers.] But until sufficient academic and professional prestige is invested in such activities, I think there will be little support for community quality maintenance --- otherwise we will all always, highly justifiably, be too busy. 3. Anyone who has used WAIS to search the Web knows how easy it is to get useless, patently silly answers. There is a solid set of computer science/database/artificial intelligence issues there, to which people who are not designated CSers can make an enormous contribution --- in large part because they understand the uses of language in their particular domain much better than a nonspecialist. Perhaps we should start a subdiscussion on access methodologies (or perhaps there is a newsgroup somewhere which already does this, I don't know). Toni Kazic Institute for Biomedical Computing Washington University From rs0thp@rohmhaas.com Fri Jan 27 13:41:34 1995 Received: from monte.br.rohmhaas.com for rs0thp@rohmhaas.com by www.ccl.net (8.6.9/930601.1506) id NAA26008; Fri, 27 Jan 1995 13:15:24 -0500 Received: by monte.br.rohmhaas.com (AIX 3.2/UCB 5.64/4.03) id AA28144; Fri, 27 Jan 1995 13:15:00 -0500 From: rs0thp@rohmhaas.com (Dr. Tom Pierce) Message-Id: <9501271815.AA28144@monte.br.rohmhaas.com> Subject: Re: CCL:Chemistry WWW Sites and comprehensive Lists To: smb@smb.chem.niu.edu (Steven Bachrach) Date: Fri, 27 Jan 1995 13:15:00 -0500 (EST) Cc: chemistry@ccl.net In-Reply-To: <9501271426.AA19789@smb.chem.niu.edu> from "Steven Bachrach" at Jan 27, 95 08:26:53 am X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 914 Previously, Steven Bachrach wrote: > One solution to a directory of WWW sites is to establish an automated > (form-based) registration procedure, following the model at the NCSA home site. > If there is interest in establishing this service, perhaps Max Kopelevich, and > Henry Rzepa, and myself and other interested parties can set this up at a > mutually agreed upon site. This is a GREAT idea! The problem I have always had in using a web-crawler or other internet discovery tool is anticipating how people have setup their WWW pages. If you do a find on "chemistry" you get alot of sites, but I think you miss even more sites. If there was a site that a chemistry resource could "register" at, then finding chemistry related topics would be easier. -- Sincerely, Thomas Pierce - THPierce@RohmHaas.Com - Computational Chemist "These opinions are those of the writer and not the Rohm and Haas Company." From merkle@parc.xerox.com Fri Jan 27 13:58:16 1995 Received: from alpha.xerox.com for merkle@parc.xerox.com by www.ccl.net (8.6.9/930601.1506) id NAA26142; Fri, 27 Jan 1995 13:31:01 -0500 Received: from manarken.parc.xerox.com ([13.2.116.21]) by alpha.xerox.com with SMTP id <14655(1)>; Fri, 27 Jan 1995 10:30:19 PST Received: by manarken.parc.xerox.com id <12173>; Fri, 27 Jan 1995 10:30:06 -0800 From: Ralph Merkle To: chemistry@ccl.net Subject: Re: Chemistry WWW home pages Cc: merkle@parc.xerox.com Message-Id: <95Jan27.103006pst.12173@manarken.parc.xerox.com> Date: Fri, 27 Jan 1995 10:30:00 PST Several companies have recently entered the market for web payment mechanisms: home pages for the ones I've heard about are listed below. These companies have been started recently, but they are moving rapidly to provide their services. I would expect at least some of these services will become easily available during the next year. CommerceNet Home

CyberCash Home Page

DigiCash home page

First Virtual (TM) Home Page

The Netscape Communications Universe

Welcome to Open Market Members of this list who have been thinking about providing or expanding a service to the chemistry community but have been wondering how they might defray costs or handle payments in a convenient manner might wish to look at these home pages. From dok730@cvx12.inet.dkfz-heidelberg.de Fri Jan 27 14:05:05 1995 Received: from ns.DKFZ-Heidelberg.de for dok730@cvx12.inet.dkfz-heidelberg.de by www.ccl.net (8.6.9/930601.1506) id NAA26075; Fri, 27 Jan 1995 13:26:57 -0500 Received: from cvx12.inet.dkfz-heidelberg.de (cvx12.inet.dkfz-heidelberg.de [192.55.188.1]) by ns.DKFZ-Heidelberg.de (8.6.9/DKFZ-8.6.9) with ESMTP id TAA29379; Fri, 27 Jan 1995 19:27:22 +0100 Received: (from dok730@localhost) by cvx12.inet.dkfz-heidelberg.de (8.6.9/8.6.6) id TAA11229; Fri, 27 Jan 1995 19:27:06 +0100 From: Karl Jalkanen Message-Id: <199501271827.TAA11229@cvx12.inet.dkfz-heidelberg.de> Subject: Re: CCL:Why vote: Because it is the right thing to do! Comments also To: h.rzepa@ic.ac.uk (Rzepa Henry) Date: Fri, 27 Jan 1995 19:27:04 +0100 (MET) Cc: chemistry@ccl.net, gerard@scripps.edu, dok730@cvx12.inet.dkfz-heidelberg.de (Karl Jalkanen) In-Reply-To: from "Rzepa,Henry" at Jan 27, 95 09:05:35 am X-Mailer: ELM [version 2.4 PL21] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 5807 Comments on the idea of one chemistry server for American/world Chemistry departments, info and services! The idea of organization by subject is fine but I think each University should have a web site where you can get information by department. Biochemisty, Material Science, Chemistry, Biophysics, Molecular Biology, Physics, Applied Mathematics, Molekular Biophysik, etc. All of these homepages will all have information, addresses, etc. of interest to the chemistry people on the net. So organizing by small subfields such as just chemistry and/or physics and ... I do not think is the way to go. At NCSA where I worked previously we had tried to have all the groups working at NCSA (and at UIUC) have a homepage. The ncsa applications group homepage would then which was then point to the various urls. Some departments/groups chose for us to maintiain and work with them in developing their homepages and others chose to have a student, postdoc, staff, etc maintain the homepage on their own server. I think the best thing to do is to think before jumping. The people at NCSA have a lot of experience. They and the people at the other parts of the METACENTER: NCSA, Pittsburg Supercomputer Center, San Diego Supercomputer Center and Cornel Center, are addressing this same issue. That is, providing info/services and not duplicating effort. Problem is which center wants to specialize and have expertise in a certain area. Part of what occurs is that there is a lot of duplication of effort and that a lot of people/departments/etc. at the various centers/departments/ (and now universities) is duplicative. Can we really organize and get rid of all the duplicative effort/COST/etc during this discussion? Do we really want to? I think if we just want to decide who manages Chemistry Home pages that is one thing, but if we really want to reorganize the science of chemistry and make the information that we all collect/gather available to the world through the net we must really address this at the national level(which they are trying to do at the METACENTER). But it is good here to let people know that the internet will have a huge affect on how all of us do science, present the results of our scientific inquiries and to whom we make those results available. And who judges what should be make available. The problem of whose homepages are getting added to various web sites has already been addressed. Who decides? Do we referee web pages? Or do we all make all of ours available to everyone. I will tell you now if you have one place serving everyone that place will be overloaded like NCSA was when everyone who downloaded mosaic from NCSA and clicked went immediately to the homepage at NCSA. A good solution at least for the present is to have each University be responsible to have a homepage which allows you to go to each department and that each department has their own homepage and hopefully machine/server. You just include the University www server address in the author footnote with each author on each American Chemical Society Journal. And to save costs all the reprints can be just downloaded anonyously as postscript and txt files(good luck here with all the nontext and nice color graphics). Great color postscript printers are still not that cheap though. Well this is already long enough. And what did I start this topic on .... Yes, UCLA as one and only info server for Chemistry homepages. NO way. It would be a nightmare for the poor guy at UCLA. My vote is for: American Chemical Society to add in the footnote the www server for each author. Manuscripts can be downloaded as postscript files. If UCLA wants to provide a service with ACS to provide a place where all ACS papers can be downloaded from. Have a forms or something and you can charge minimally for each downloaded ACS manuscript. And provide a table of contents and chem abstract for each manuscript scannable through a mosaic/www search. But now we are talking of replacing Chemical Abstracts and their services. Not giving some more business to other commericials. But making the info accessible to everyone working in the field of chemistry. Again have to have a form and some kind of charging mechanism to maintain the work/server/programmers/etc. And what about the professors putting their lecture notes on various topics available on the net. This would be great as then everyone could really have access to the great lectures and lecture note preparers. Then the professors would have more time to spend writing grants, papers and doing research. Have an internet chemistry department. All classes on the net. But now the publishers of lecture notes and text books are being replaced. But we still need the great color postscript printers and binders and of course to understand and process all of this great information which is now being made available to all of us now and in the near future. Well enough on the issue of chemistry homepages and the internet. Sorry for such a long post. But I think this topic is really interesting. > > The biggest problem that faces new WWW users > is "where to start". > Dr Henry Rzepa, Department of Chemistry, Imperial College, LONDON SW7 2AY; > rzepa@ic.ac.uk via Eudora 2.1.1, Tel (44) 171 594 5774 or 594 5809. > Fax: (44) 171 594 5804. World-Wide-Web URL: > http://www.ch.ic.ac.uk/rzepa.html Again to summarize. Each author have in his author footnote his www address. Each University's www site allows you to go to each department. And for those chemistry departments who do not have a www site. Here is where someone can really be of help. Provide some programming/diskspace/computer resources so that all chemistry departments can have their information made available. Karl Jalkanen From YSHU@UCRAC1.UCR.EDU Fri Jan 27 14:40:15 1995 Received: from UCRAC1.UCR.EDU for YSHU@UCRAC1.UCR.EDU by www.ccl.net (8.6.9/930601.1506) id NAA26402; Fri, 27 Jan 1995 13:44:03 -0500 Date: Fri, 27 Jan 1995 10:43:51 -0800 (PST) From: YSHU@ucrac1.ucr.edu To: chemistry@ccl.net Message-Id: <950127104351.21a0569b@ucrac1.ucr.edu> Subject: CCL:Help NMR Dear netters: I have following difficulties in interpreting the NMR of CH3 | C / | \ CH2 OH || | the compound: CH2 H \ / C || O 5-hexenal, 4-methyl-4-hydroxy The problem is that the NMR peaks of carbonyl proton and alcohol proton are missing. Is it possible that these two proton form hydrogen bond and shift their NMR peaks to somewhere else? Or some other mechanisms exist. I am a graduate student and just ente r this field. Any help or possible references will be appreciated. Sincerely; Yonghui Shu From srheller@probe.nalusda.gov Fri Jan 27 14:46:19 1995 Received: from cliff.nalusda.gov for srheller@probe.nalusda.gov by www.ccl.net (8.6.9/930601.1506) id NAA26806; Fri, 27 Jan 1995 13:59:39 -0500 Received: from probe.nalusda.gov by cliff.nalusda.gov (4.1/SMI-4.1) id AA21732; Fri, 27 Jan 95 14:02:27 EST Received: by probe.nalusda.gov (5.0/SMI-SVR4) id AA09350; Fri, 27 Jan 1995 13:52:50 +0500 Date: Fri, 27 Jan 1995 13:52:50 -0500 (EST) From: Steve Heller Subject: Re: CCL:Chemistry WWW To: "Jesus M. Castagnetto Mizuaray" Cc: Computational Chemistry List In-Reply-To: <9501271733.AA18104@canarylab.chem.nyu.edu> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Length: 1150 With all this bandwidth about Chemistry WWW sites let me add a comment and a request. I have just started as an editor for Trends in Analytical Chemistry (TrAC) responsible for a regular column on "The Internet". The hope and plan for this column was to provide a formum for various activities on the Internet. Guest columns are expected to be the main source for the columns. From the recent discussions here, it would seem to me that perhaps one or two people would like to offer to write an article on Chemistry WWW sites from the perspective of a user. There is a article already in the pipeline by Steve Bachrach, but - as Steve says - there are lots of other opinions out there. Besides appearing in print the collection of columns will be available (free) on the Elsevier server. Anyone who wants to volunteer to write about 2000 words should let me know. I expect to be able to get the articles reviewed quickly via e-mail (which has worked so far very well) and into press and on the Elsevier server pretty quickly. Plesase send responses directly to me: Steve Heller srheller@probe.nalusda.gov (Phone: 301-504-6055) From h.rzepa@ic.ac.uk Fri Jan 27 14:57:07 1995 Received: from romeo.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.6.9/930601.1506) id OAA26869; Fri, 27 Jan 1995 14:03:48 -0500 Received: from cscmgb.cc.ic.ac.uk (actually sg1.cc.ic.ac.uk) by romeo.ic.ac.uk with SMTP (PP); Fri, 27 Jan 1995 18:53:46 +0000 Received: from macb.ch by cscmgb.cc.ic.ac.uk (931110.SGI/4.0) id AA05444; Fri, 27 Jan 95 18:53:41 GMT X-Sender: rzepa@155.198.63.8 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 27 Jan 1995 18:53:44 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Rzepa,Henry) Subject: WWW Home pages: No apology for continuing the thread! Karl Jalkanen writes >And what did I start this >topic on .... Yes, UCLA as one and only info server for >Chemistry homepages. NO way. It would be a nightmare for >the poor guy at UCLA. My vote is for: >>American Chemical Society to add in the footnote the >www server for each author. I am still baffled by what an entirely new chemistry user does. He goes to his depts home page. But how would he/she then proceed if the local webmaster is shall we say dormant. Currently, off to say a UCLA or a Webcrawler or Lycos search, because they have a "quality" reputation. Or perhaps a national "mirror" if that country has organised the funding to pay for it. As for WWW addresses in journals, I started putting my e-mail address in all such papers in 1986. It is STILL not the norm. It may take years for this to become common. Indeed I only know of two papers where this has happened. >And what about >the professors putting their lecture notes on various >topics available on the net. This would be great as then >everyone could really have access to the great lectures >and lecture note preparers. Then the professors would >have more time to spend writing grants, papers and doing >research. Have an internet chemistry department. All >classes on the net. Several have started this concept. We put up a self-entry page called http://www.ch.ic.ac.uk/GIC/ with lecture notes, spectra, tutorial material, stories etc. We put up and then removed around 20 lab experiments because the safety implications are profound (not all countries have the same legislation). A number of sites have contributed, and we hope that if this grows, what Karl writes about above will indeed come about. Take a look also at the only Masters Course on a molecular topic on the Internet; http://www.cryst.bbk.ac.uk/PPS/index.html on Principles of Protein Structure. Of course, this raises other issues. How do we assess students that may simply have plagiarised the Internet for their work! But I think I do indeed digress at this point. No, I am not volunteering to start a new discussion list! Dr Henry Rzepa, Department of Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 2.1.1, Tel (44) 171 594 5774 or 594 5809. Fax: (44) 171 594 5804. World-Wide-Web URL: http://www.ch.ic.ac.uk/rzepa.html From smb@smb.chem.niu.edu Fri Jan 27 15:40:16 1995 Received: from mp.cs.niu.edu for smb@smb.chem.niu.edu by www.ccl.net (8.6.9/930601.1506) id PAA29157; Fri, 27 Jan 1995 15:35:09 -0500 Received: from cz2.chem.niu.edu by mp.cs.niu.edu with SMTP id AA08571 (5.67b/IDA-1.5 for <@mp.cs.niu.edu.chem.niu.edu:CHEMISTRY@ccl.net>); Fri, 27 Jan 1995 14:35:11 -0600 Received: from smb.chem.niu.edu by cz2.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @mp.cs.niu.edu.chem.niu.edu:CHEMISTRY@ccl.net) id AA01615; Fri, 27 Jan 95 14:01:22 -0600 Received: by smb.chem.niu.edu (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:CHEMISTRY@ccl.net) id AA20660; Fri, 27 Jan 95 14:01:21 -0600 Date: Fri, 27 Jan 95 14:01:21 -0600 From: smb@smb.chem.niu.edu (Steven Bachrach) Message-Id: <9501272001.AA20660@smb.chem.niu.edu> To: CHEMISTRY@ccl.net Subject: Re: CCL:Why vote: Because it is the right thing to do! Kerl Jalkanen writes: >Have an internet chemistry department. All >classes on the net. But now the publishers of lecture >notes and text books are being replaced. But we still >need the great color postscript printers and binders >and of course to understand and process all of this >great information which is now being made available >to all of us now and in the near future. Why the need for hardcopy at all? Keep everything electronic! Read papers on your screen, download data, graphs, coordinates for manipulation. With the ever decreasing cost of portable computers, the electronic journal/ magazine is the future. Plug in your notebook into the data kiosk and read the latest news! Steve Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 From h.rzepa@ic.ac.uk Fri Jan 27 15:48:07 1995 Received: from romeo.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.6.9/930601.1506) id OAA27896; Fri, 27 Jan 1995 14:58:08 -0500 Received: from cscmgb.cc.ic.ac.uk (actually sg1.cc.ic.ac.uk) by romeo.ic.ac.uk with SMTP (PP); Fri, 27 Jan 1995 19:57:12 +0000 Received: from macb.ch by cscmgb.cc.ic.ac.uk (931110.SGI/4.0) id AA07603; Fri, 27 Jan 95 19:57:06 GMT X-Sender: rzepa@155.198.63.8 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 27 Jan 1995 19:57:11 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Rzepa,Henry) Subject: Re: CCL:Chemistry WWW Sites and comprehensive Lists Steve Bachrach writes >One solution to a directory of WWW sites is to establish an automated >(form-based) registration procedure, following the model at the NCSA home site. >If there is interest in establishing this service, perhaps Max Kopelevich, and >Henry Rzepa, and myself and other interested parties can set this up at a >mutually agreed upon site. There have been several such. The NCSA whats new page has self registration. There was also a "self publishing system" at NCSA, but last time I tried it was dead. There are others including the excellent http://akebono.stanford.edu/yahoo/Science/Chemistry/ which even tests the URL before it allows it to go up. There, the submitted URL is also "refereed" for its quality (and the editors decision is final!) Perhaps that is the model we should use? Dr Henry Rzepa, Department of Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 2.1.1, Tel (44) 171 594 5774 or 594 5809. Fax: (44) 171 594 5804. World-Wide-Web URL: http://www.ch.ic.ac.uk/rzepa.html From walterse@mis.fuhscms.edu Fri Jan 27 18:41:19 1995 Received: from mis.fuhscms.edu for walterse@mis.fuhscms.edu by www.ccl.net (8.6.9/930601.1506) id RAA03159; Fri, 27 Jan 1995 17:42:13 -0500 Message-Id: <199501272242.RAA03159@www.ccl.net> Subject: Re: CCL:No more paper? To: smb@smb.chem.niu.edu (Steven Bachrach) Date: Fri, 27 Jan 1995 16:41:28 -0600 (CST) From: "Dr. D.Eric Walters" Cc: chemistry@ccl.net In-Reply-To: <9501272001.AA20660@smb.chem.niu.edu> from "Steven Bachrach" at Jan 27, 95 02:01:21 pm X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 8bit Content-Length: 1012 > Steven Bachrach writes: > Why the need for hardcopy at all? Keep everything electronic! Read papers on > your screen, download data, graphs, coordinates for manipulation. > With the ever decreasing cost of portable computers, the electronic journal/ > magazine is the future. Plug in your notebook into the data kiosk and read > the latest news! Steve, It's obvious you are not yet 40 years old. Re-read that paragraph (if you can) after you get your first pair of bifocals. All that electronic reading will give you a crick in your neck! I'm just grateful for my 19" screen and 24 point fonts. Eric * D. Eric Walters, Ph.D., Associate Professor, Biological Chemistry * Finch University of Health Sciences/The Chicago Medical School * 3333 Green Bay Road, North Chicago, IL 60064 * ph 708-578-3000, x-498;fax 708-578-3240; email: walterse@mis.fuhscms.edu * "A man would do nothing if he waited until he could do it so well that * no one would find fault with what he had done." --Cardinal Newman From jsb2@camsci.com Fri Jan 27 18:50:01 1995 Received: from camsci.com for jsb2@camsci.com by www.ccl.net (8.6.9/930601.1506) id SAA03524; Fri, 27 Jan 1995 18:05:27 -0500 From: Date: Fri, 27 Jan 95 18:05:26 EST Received: by camsci.com (4.1/3.1.090690-Cambridge Scientific Computing) id AA06769; Fri, 27 Jan 95 18:05:26 EST Message-Id: <9501272305.AA06769@camsci.com> To: chemistry@ccl.net, merkle@parc.xerox.com Subject: Re: CCL:Chemistry WWW home pages >Several companies have recently entered the market for web payment >mechanisms: home pages for the ones I've heard about are listed >below. >[omitted for brevity] >Members of this list who have been thinking about providing or expanding >a service to the chemistry community but have been wondering how they might >defray costs or handle payments in a convenient manner might wish to >look at these home pages. I had previously offered space on the Cambridge Scientific Computing server (http://www.camsci.com) at no charge, and I would be happy to continue that offer. As Ralph mentions, there are some serious cost issues involved from our end, but at the moment we are winging it, with a few restrictions on people who want space on our server. You can't say anything that is harmful to us, for example (it is our server, after all!). Also, we are not offering any creative services at all: you have to create the html. And we are not making any commitments as to how long you can have space. When we run out of bandwidth or disk space, something is going to have to give. We have a half-dozen people up at the moment. (If anyone has any spiffy graphics, we'll take donations!) If you are interested, drop me a line. Jonathan Brecher Cambridge Scientific Computing jsb@camsci.com From Matthew.Harbowy@tjlus.sprint.com Fri Jan 27 20:40:17 1995 Received: from sprintf.merit.edu for Matthew.Harbowy@tjlus.sprint.com by www.ccl.net (8.6.9/930601.1506) id UAA05346; Fri, 27 Jan 1995 20:29:46 -0500 X400-Received: by mta merit in /PRMD=internet/ADMD=telemail/C=us/; Relayed; Fri, 27 Jan 1995 14:19:56 -0500 X400-Received: by /ADMD=TELEMAIL/C=US/; Relayed; Fri, 27 Jan 1995 14:17:54 -0500 X400-Received: by /PRMD=SMXFL2/ADMD=TELEMAIL/C=US/; Relayed; Fri, 27 Jan 1995 14:22:27 -0500 X400-Received: by /PRMD=LANGATE/ADMD=TELEMAIL/C=GB/; Relayed; Fri, 27 Jan 1995 14:22:00 -0500 Date: Fri, 27 Jan 1995 14:22:00 -0500 X400-Originator: Matthew.Harbowy@tjlus.sprint.com X400-Recipients: non-disclosure:; X400-MTS-Identifier: [/PRMD=LANGATE/ADMD=TELEMAIL/C=GB/;Fri Jan 27 14:22:23 199503] X400-Content-Type: P2-1984 (2) Content-Identifier: Re: Web pages an From: Matthew.Harbowy@tjlus.sprint.com Message-ID: <"Fri Jan 27 14:22:23 199503*/G=Matthew/S=Harbowy/OU=2812NJLP/O=TMUS.TJL/PRMD=LANGATE/ADMD=TELEMAIL/C=GB/"@MHS> To: chemistry@ccl.net Subject: Re: Web pages and chemistry and innovation The discussion on Web sites and chemistry has lost its mark, and lost sight of the utility of the web. Recent discussion has been directed at databases and catalogues of web sites, which is the 'old' way of thinking and requires no innovation above traditional gopher. If you want to catalogue info on various departments, that is an admirable endeavor, even to the point of keeping some form of master list. It is my experience that Gopher will do that with much greater speed than websites can. The utility of hypertext links lie in the ability to chain of thought in a non-traditional sort of way: when you surf the literature, you can get cross references in the article, and you can use abstracts or citations indexes to search backward and forward through a train of thought. Like a free-asssociating brain, one web site should have hypertext links to other websites on the topic, with backward loops and cross-referencing extensively *encouraged*. A master 'list of lists' is cumbersome, frequently off-topic, and very slow compared to more rapid traditional methods. Therefore, if you are maintaining a website on AM1 transition state modelling techniques, you should have the gumption to link related issues and applications of the technique which are located at remote websites as cross references *as well* as just billboarding citations, so that an interested person can see a particular topic, web to that site, get more specific by following the thread down, or if they web to a tiny application, like transition state modelling in AM1 of borane addition to alkenes, web their way up to generalized sites on AM1. Websites were implemented with this use in mind, and to remove the need for centralized databases. Just because the information is related, doesn't mean it all has to reside on one machine, and links should maximize the distribution of info, to split the cost of maintaining the info evenly among users. As the load increases, think of the lag on centralized databases! and the use levels as everyone tries to crowd into one website to search the 'master list'. It is the belief of this chemist that the discussion to date has been anti-innovative and overly rigid. These views do not necessarily represent that of Thomas J. Lipton, co, but we are encouraged to think innovatively and jump outside the mold, outside the box, not try to force new ideas into the old way of doing things. matthew e. harbowy chemist, thomas j. lipton matthew.harbowy@tjlus.sprint.com From oscar@bilbo.edu.uy Fri Jan 27 22:40:17 1995 Received: from seciu.uy for oscar@bilbo.edu.uy by www.ccl.net (8.6.9/930601.1506) id VAA06199; Fri, 27 Jan 1995 21:47:06 -0500 Received: from bilbo.edu.uy by seciu.uy with smtp (Smail3.1.28.1 #27) id m0rY2Aw-000lygC; Fri, 27 Jan 95 23:42 GMT-3:00 Received: by bilbo.edu.uy (AIX 3.2/UCB 5.64/4.03) id AA18700; Fri, 27 Jan 1995 23:45:51 -0300 Date: Fri, 27 Jan 1995 23:45:50 -0300 (TZ ) From: "Oscar N. Ventura" To: chemistry@ccl.net Subject: CCL:Chemistry Home Pages Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, It is difficult to resist completely the temptation of adding a grain of sand to the discussion about WWW home pages. Isn't it now with home-pages a bit like with the a-PC-for-every-home idea of some 10 years ago? Aren't we just building them because it is fun and not because there is any need for one more of them? Do we really have the need of having such a chemistry home page at every server? I have chosen to link to UCLA for chemistry and to maintain my own page of Theoretical Chemistry sites (see http://bilbo.edu.uy/others-tchem.html) just because it may help a bit here down-south to have such a collection and, above all, because I use to visit these sites for learning and getting useful ideas for my daily research work or teaching. I am not very pleased by the idea of having an exclusive central database of chemistry (or, for that matter, theoretical chemistry) pointers. It may look cool at first sight, but I suspect after a while people will start again maintaining their own, more reduced, more modest and more useful special interest lists. O. ------------------------------------------------------------------------------- Dr. Oscar N. Ventura Tel. +(5982)941860 MTC-Lab Fax +(5982)941906 Gral.Flores 2124, C. C. 1157 E-mail oscar@bilbo.edu.uy Montevideo, URUGUAY MTC-Lab http://bilbo.edu.uy/MTC-Lab.html ------------------------------------------------------------------------------- From zacarias@PAPALOTL.PQUIM.UNAM.MX Fri Jan 27 23:40:21 1995 Received: from PAPALOTL.PQUIM.UNAM.MX for zacarias@PAPALOTL.PQUIM.UNAM.MX by www.ccl.net (8.6.9/930601.1506) id XAA06827; Fri, 27 Jan 1995 23:24:31 -0500 Received: by PAPALOTL.PQUIM.UNAM.MX (931110.SGI/911001.SGI) for chemistry@ccl.net id AA02423; Fri, 27 Jan 95 22:24:13 -0600 From: "Angelica Garcia Zacarias" Message-Id: <9501272224.ZM2421@PAPALOTL.PQUIM.UNAM.MX> Date: Fri, 27 Jan 1995 22:24:12 -0600 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: chemistry@ccl.net Subject: help interaction M-N2 Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 To: chemistry@ccl.net Dear CCL members: I am working in M-N2 systems (M=transition metals) and I am interesting in the theoretical study (ab initio, DFT) of these systems. I appreciate any information about it. Please send it directly to e-mail: zacarias@papalotl.pquim.unam.mx I will be glad to summarize the results to the net if there is some interest. Thanks in advance, with my best regards Zac _____________________________ C.Angelica G.Zacarias Quimica Inorganica, DEPg. Fac. Quimica, UNAM Mexico, D.F. 04510 Tel: 622 3724 e-mail: zacarias@papalotl.pquim.unam.mx