From ross@cgl.ucsf.EDU Thu Mar 17 00:42:03 1994 Received: from socrates.ucsf.EDU for ross@cgl.ucsf.EDU by www.ccl.net (8.6.4/930601.1506) id XAA00731; Wed, 16 Mar 1994 23:45:07 -0500 Received: by socrates.ucsf.EDU (8.6.7/GSC4.24) id UAA02662; Wed, 16 Mar 1994 20:45:06 -0800 Date: Wed, 16 Mar 1994 20:45:06 -0800 Message-Id: <199403170445.UAA02662@socrates.ucsf.EDU> From: ross@cgl.ucsf.edu (Bill Ross ) To: chemistry@ccl.net Subject: Example of Web abstract with pictures This may be of interest as an example of Web scientific publishing; it's like an abstract with popup color plates. http://neuron.arc.nasa.gov/papers/spie_abstract.94/.index.html Bill Ross From Leif.Laaksonen@pobox.csc.fi Thu Mar 17 01:42:02 1994 Received: from pobox.csc.fi for Leif.Laaksonen@pobox.csc.fi by www.ccl.net (8.6.4/930601.1506) id BAA10892; Thu, 17 Mar 1994 01:40:28 -0500 Received: from [128.214.46.163] (laaksone.csc.fi) by pobox.csc.fi with SMTP id AA06726 (5.65c8+/IDA-1.4.4 for ); Thu, 17 Mar 1994 08:40:12 +0200 Date: Thu, 17 Mar 1994 08:40:12 +0200 Message-Id: <199403170640.AA06726@pobox.csc.fi> X-Sender: laaksone@finsun.csc.fi Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: ross@cgl.ucsf.edu (Bill Ross ) From: Leif.Laaksonen@csc.fi Subject: Re: CCL:Example of Web abstract with pictures Cc: chemistry@ccl.net Bill, Making Web publications is not that simple. I don't believe that one can use ordinary text and put links into that. I believe that the whole text should be written from an other point of view where the links come in more logically. The text around the links should clearly show WHAT is behind the link. Other aspects like type of file behind the link, file sizes and so on should also be seen from the link. We are still living in a world with slow network connections, after all. This whole WWW concept is quite difficult to accept by very many because the way we compete each other is through the publications, more or less. Giving the publishing away to a neutral publisher we maintain a sort of neutral territory. Now when the whole business is more up to ourself it's difficult to find a new neutral territory which could be at neutral. Thanks to you all. -leif laaksonen >This may be of interest as an example of Web scientific >publishing; it's like an abstract with popup color plates. > > http://neuron.arc.nasa.gov/papers/spie_abstract.94/.index.html > >Bill Ross > >---Administrivia: This message is automatically appended by the mail exploder: >CHEMISTRY@ccl.net -- everyone | CHEMISTRY-REQUEST@ccl.net -- coordinator >MAILSERV@ccl.net: HELP CHEMISTRY | Gopher: www.ccl.net (port 70 or 73) >Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive search ------------------------------------------------------------------- Leif Laaksonen | Center for Scientific Computing | Phone: 358 0 4572378 P.O. Box 405 | Telefax: 358 0 4572302 FIN-02101 Espoo | Voice Mail: 358 486257407 FINLAND | Mail: Leif.Laaksonen@csc.fi --------URL: http://www.csc.fi/lul/leif/leif.laaksonen.html-------- New opinions are always suspected, and usually opposed, without any other reason but because they are not already common. John Locke ------------------------------------------------------------------- From ross@cgl.ucsf.EDU Thu Mar 17 03:42:02 1994 Received: from socrates.ucsf.EDU for ross@cgl.ucsf.EDU by www.ccl.net (8.6.4/930601.1506) id DAA11383; Thu, 17 Mar 1994 03:36:11 -0500 Received: by socrates.ucsf.EDU (8.6.7/GSC4.24) id AAA13214; Thu, 17 Mar 1994 00:35:43 -0800 Date: Thu, 17 Mar 1994 00:35:43 -0800 Message-Id: <199403170835.AAA13214@socrates.ucsf.EDU> From: ross@cgl.ucsf.EDU (Bill Ross ) To: Leif.Laaksonen@csc.fi, ross@cgl.ucsf.EDU Subject: Re: CCL:Example of Web abstract with pictures Cc: chemistry@ccl.net >This may be of interest as an example of Web scientific >publishing; it's like an abstract with popup color plates. > > http://neuron.arc.nasa.gov/papers/spie_abstract.94/.index.html Making Web publications is not that simple. Still, for something simple, the above example is pretty darn impressive. Certainly, the more infrastructure, the better. What would it take to start an electronic journal that, _purely on content_, all who read this email would value to the extent of paying something for? I don't believe that one can use ordinary text and put links into that. It's like a black-and-white movie: good info is good info & you get it the easiest way available, and just scanning in the current literature and automatically mapping references would be nothing to sneeze at. I believe that the whole text should be written from an other point of view where the links come in more logically. Absolutely. I don't claim that the current WWW culture, which seems barely months old, has even begun to ripen. The language of links is at the stage of early cinema. There are some excellent examples of organized productions (easy to find, since more people's pages have pointers to them). The text around the links should clearly show WHAT is behind the link. Other aspects like type of file behind the link, file sizes and so on should also be seen from the link. We are still living in a world with slow network connections, after all. Amen. I tried playing the tetraamine movie on the Australian site, and nothing came up after an hour of downloading. This whole WWW concept is quite difficult to accept by very many because the way we compete each other is through the publications, more or less. Giving the publishing away to a neutral publisher we maintain a sort of neutral territory. Now when the whole business is more up to ourself it's difficult to find a new neutral territory which could be at neutral So, what would it take? Would an established neutral party in the form of, say, a commercial or society publisher have to bless it, or could a new, for-this-purpose organization overcome this barrier? Bill Ross From chp1aa@surrey.ac.uk Thu Mar 17 04:42:06 1994 Received: from mail-server.surrey.ac.uk for chp1aa@surrey.ac.uk by www.ccl.net (8.6.4/930601.1506) id EAA11540; Thu, 17 Mar 1994 04:29:14 -0500 Received: from central.surrey.ac.uk by mail-server.surrey.ac.uk with SMTP using (PP) id <03622-0@mail-server.surrey.ac.uk>; Thu, 17 Mar 1994 09:29:02 +0000 Received: by central.surrey.ac.uk (1.37.109.8/16.2) id AA28338; Thu, 17 Mar 1994 09:29:00 GMT From: Mr Andrew D Allen Message-Id: <9403170929.AA28338@central.surrey.ac.uk> Subject: CCL: Linear systems - solution To: chemistry@ccl.net Date: Thu, 17 Mar 94 9:29:00 GMT Mailer: Elm [revision: 70.85] I have recieved a specific reason why linear systems cause problems, but it has to do with bond angles of 180 degrees. The generally accepted solution is to employ dummy atoms to break up the Z-matrix. Ie. to have some dummy atoms at 90 degrees to the acetylene carbons to give none linear bond angles. Other solutions involve reordering the atoms such that angle are formed from non-bonded atoms. This is only possible if the non-bonded atoms are not in line and have an angle of 180 degrees. Thanks to all who replied. -- ################################################################################ Structural and Computation Chemistry Group__________chp1aa@uk.ac.surrey - JANET. Department of Chemistry_____________________________phone__+44(483)-300800-2632. University of Surrey________________________________fax_________+44(483)-300803. Guildford, Surrey, GU2 5XH, UK______________________fpt____________131.227.110.2 ################################################################################ From h.rzepa@ic.ac.uk Thu Mar 17 05:33:53 1994 Received: from punch.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.6.4/930601.1506) id DAA11424; Thu, 17 Mar 1994 03:45:17 -0500 Received: from sg1.cc.ic.ac.uk by punch.ic.ac.uk with SMTP (PP) id <06609-0@punch.ic.ac.uk>; Thu, 17 Mar 1994 08:45:12 +0000 Received: from macb.ch by cscmgb.cc.ic.ac.uk (920330.SGI/4.0) id AA13972; Thu, 17 Mar 94 08:44:36 GMT Message-Id: <9403170844.AA13972@cscmgb.cc.ic.ac.uk> X-Sender: rzepa@sg1.cc.ic.ac.uk Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 17 Mar 1994 08:45:13 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Henry Rzepa) (Henry Rzepa) Subject: Re: CCL:Example of Web abstract with pictures Leif Laaksonen writes: >Making Web publications is not that simple. I don't believe that one >can use ordinary text and put links into that. I believe that the whole >text should be written from an other point of view where the links come in >more logically. The text around the links should clearly show WHAT is behind >the link. Other aspects like type of file behind the link, file sizes and >so on should also be seen from the link. in response to: >>This may be of interest as an example of Web scientific >>publishing; it's like an abstract with popup color plates. >> >> http://neuron.arc.nasa.gov/papers/spie_abstract.94/.index.html Firstly, I believe that the issue of file size has been addressed, and hopefully will be taken on board in future releases of the protocol. As to links, people may wish to browse through http://www.ch.ic.ac.uk/rzepa/RSC/CC/3_03989G.html Here, I have linked a chemical structure diagram to sounds! We are working to develop methods of defining molecules as collections of mapped 3D objects, and linking those to, ie scripts which produce molecular orbitals or whatever! If anyone has produced other such links to chemistry please tell us all! I should also mention that the official MIME RFC (request for comments) Internet document will shortly be finalised at our end, and submitted for discussion! I am still looking up some references! With a MIME "chemical" type, we can really start linking and processing chemistry on the webb! [please innundate with comments AFTER the RFC is published!] Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 2.02, Tel:+44 71 225 8339, Fax:+44 71 589 3869. >From June '94: (44) 171 584 5774, Fax: (44) 171 584 5804 http://www.ch.ic.ac.uk/rzepa.html From ifm.oos@macpost.lidac.liu.se Thu Mar 17 08:42:05 1994 Received: from mailgw.liu.se for ifm.oos@macpost.lidac.liu.se by www.ccl.net (8.6.4/930601.1506) id IAA12773; Thu, 17 Mar 1994 08:35:55 -0500 Received: from macpost.lidac.liu.se by mailgw.liu.se with SMTP (5.61-bind 1.2+ida/IDA-1.2.8.2/LTH) id AA23905; Thu, 17 Mar 94 14:35:05 +0100 Subject: Re: CCL:Pseudo-Jahn-Teller Effect To: CHEMISTRY@ccl.net From: Anton van Oosten Date: Thu, 17 Mar 94 14:35:51 +0100 Message-Id: <940317.143551.23114@macpost.lidac.liu.se> Bill Hobey writes: >In reply to Anton Van Oosten's question, I interpret the Jahn-Teller Effect >as the coupling of two degenerate electronic states through a vibrational >mode of motion, while the Pseudo-Jahn-Teller Effect is the coupling of two >nearly degenerate electronic states through a vibration. Mathematically, >the only difference is that the diagonal matrix elements (in, say, a >perturbation treatment) are equal in one case, and differ to a "small" >extent (of the order of vibrational energies) in the other. Physically, >there appears to be no significant difference between the two cases. There is a more important mathematical difference: the JT effect is first order in deformation (or vibration) and the Pseudo-JT effect second order. But I will restate my original point more precisely. The JT theorem predicts that the energy of a degenerate state will always be lowered, in first order, by a symmetry breaking deformation. In its most general formulation, the theorem is derives from symmetry considerations and the Hellmann-Feynman theorem. In some cases, but not always, symmetry breaking also occurs if there is no degeneracy, but now in second order. Is there a Pseudo-Jahn-Teller rule that *predicts* whether this will occur or not ? _____________________________________________________ Anton Van Oosten University of Linkoeping Internet: oos@ifm.liu.se IFM/FOA, FOA-huset Phone: +46 13 282380 S-581 83 LINKOEPING SWEDEN Fax: +46 13 142337 _____________________________________________________ From whobey@WPI.EDU Thu Mar 17 11:42:08 1994 Received: from bigboote.WPI.EDU for whobey@WPI.EDU by www.ccl.net (8.6.4/930601.1506) id KAA14263; Thu, 17 Mar 1994 10:53:43 -0500 Received: from wpi.WPI.EDU (whobey@wpi.WPI.EDU [130.215.24.1]) by bigboote.WPI.EDU (8.6.7/8.6) with ESMTP id KAA11595 for ; Thu, 17 Mar 1994 10:53:42 -0500 From: William D Hobey Received: (whobey@localhost) by wpi.WPI.EDU (8.6.7/8.6) id KAA05621; Thu, 17 Mar 1994 10:53:41 -0500 Date: Thu, 17 Mar 1994 10:53:41 -0500 Message-Id: <199403171553.KAA05621@wpi.WPI.EDU> To: CHEMISTRY@ccl.net Subject: Pseudo-Jahn-Teller, again In my last communique I confused my own references. The paper discussing the dynamical Pseudo-Jahn-Teller Effect is W.D.Hobey, J. Chem. Phys. 43, 2187-2199 (1965). In the situation where the two electronic states are "nearly" degenerate, second order theory is inadequate to calculate the DYNAMICAL vibronic wavefunctions. Rather, a matrix formulation should be used. However, Anton Van Oosten's question seems more oriented toward a STATIC treatment of distortions. In that case, symmetry considerations which are a direct extension of the type used for Jahn-Teller distortions are in order. A rather extensive treatment along these lines can be found in Chap. 3 of R. Englman, "The Jahn-Teller Effect in Molecules and Crystals", Wiley- Interscience, 1972. (Other references were given in a discussion on this subject on the CCL net in Oct. 1992). Bill Hobey From jstewart@fujitsu.fai.com Thu Mar 17 11:47:04 1994 Received: from mail.barrnet.net for jstewart@fujitsu.fai.com by www.ccl.net (8.6.4/930601.1506) id LAA14391; Thu, 17 Mar 1994 11:19:23 -0500 Received: from fujitsu1.fai.com by mail.barrnet.net (5.67/1.37) id AA24951; Thu, 17 Mar 94 08:19:17 -0800 Received: by fujitsu.fai.com (4.1/SMI-4.1) id AA01622; Thu, 17 Mar 94 08:19:07 PST Date: Thu, 17 Mar 94 08:19:07 PST From: jstewart@fai.com (Dr. James Stewart) Message-Id: <9403171619.AA01622@fujitsu.fai.com> To: chemistry@ccl.net Subject: MOPAC 7 and MOPAC 93 Kay Kreidler asks: > What are the differences between MOAPC 7.0 and MOAPC93? I thought, you can > calculate pKa-values with MOPAC 7.0, but we got a copy by QCPE and it > seems, that this is not true. Does anyone know, how to get MOAPC93 and > what its price is (I think it's commercial). > To reiterate: MOPAC 7 is public domain software. MOPAC 93 is copyrighted software. MOPAC 7 is intended for use by software developers ONLY. It is NOT intented to be used in production work. Both MOPAC 7 and MOPAC 93 can be obtained through the QCPE. MOPAC 7 is available at the standard QCPE cost. MOPAC 93 is available at the standard QCPE cost for non-profit organizations (academic institutions, for example). MOPAC 93 is available for $2,000 to profit making orgainizations. pKa can be calculated by both MOPAC 7 and MOPAC 93. pKa is calculated using the COSMO solvation model. Everyone who gets MOPAC 93 must sign an end-user agreement. James J. P. Stewart From shenkin@still3.chem.columbia.edu Thu Mar 17 11:49:33 1994 Received: from still3.chem.columbia.edu for shenkin@still3.chem.columbia.edu by www.ccl.net (8.6.4/930601.1506) id LAA14528; Thu, 17 Mar 1994 11:41:59 -0500 Received: by still3.chem.columbia.edu (931110.SGI/930416.SGI.AUTO) for chemistry@ccl.net id AA05629; Thu, 17 Mar 94 11:41:55 -0500 From: "Peter Shenkin" Message-Id: <9403171141.ZM5627@still3.chem.columbia.edu> Date: Thu, 17 Mar 1994 11:41:43 -0500 In-Reply-To: apa@adfa.oz.au (Alan Arnold) "CCL:Legal issues about stuff put under Mosaic" (Mar 17, 11:22am) References: <199403170122.AA11622@sserve.cc.adfa.oz.au> X-Mailer: Z-Mail (3.1b.0 09feb94 MediaMail) To: chemistry@ccl.net Subject: Re: CCL:Legal issues about stuff put under Mosaic Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Just a few explicit examples. First, my most recent signed copyright agreement with a journal publisher states that the author may make and distribute copies of the work, provided that the copyright notice remains intact. Thus this agreement, at least, would seem to allow electronic publishing via WWW and access via Mosaic. Second, at a recent meeting here, an art history professor described how a book of art reproductions is being made available to a class by this means. In response to a question from the audience, it turned out that special permission had been obtained from the publisher to do this, and that distribution is limited to Columbia. Third, E. T. Jaynes's has made his most recent book available in TeX form by anonymous ftp, and there are also links to it, chapter by chapter, in an http document at SUNY Albany, as I recall. I brought it over and printed about a quarter of it, which forms a stack about an inch thick. It would be much nicer to have it in the form of a "real" book. So I'm not so certain that electronic publishing is going to put the paper publishers out of business. -P. From toni@athe.wustl.edu Thu Mar 17 12:42:20 1994 Received: from wugate.wustl.edu for toni@athe.wustl.edu by www.ccl.net (8.6.4/930601.1506) id LAA14683; Thu, 17 Mar 1994 11:53:29 -0500 Received: by wugate.wustl.edu (5.67b+/WUSTL-0.3) with SMTP id AA25327; Thu, 17 Mar 1994 10:53:29 -0600 Received: by athe.WUStL.EDU (5.0/SMI-SVR4) id AA01487; Thu, 17 Mar 1994 10:53:28 +0600 Date: Thu, 17 Mar 1994 10:53:28 +0600 From: toni@athe.wustl.edu (Toni Kazic) Message-Id: <9403171653.AA01487@athe.WUStL.EDU> To: CHEMISTRY@ccl.net In-Reply-To: <9403170844.AA13972@cscmgb.cc.ic.ac.uk> (h.rzepa@ic.ac.uk) Subject: Re: electronic publishing (long) Content-Length: 5438 I've been very interested in the discussion since it reflects some of my own experience with the multiple sides of these issues. Here is my current thinking, endorsed by no one official. I'm not an attorney and I realize copyright lawyers make a living trying to sort these issues out, so what I'm saying is really jailhouse lawyering --- but I think these issues are too important to be left to lawyers! My usage of such terms as "publish", "distribute" and "paper" is variable, but I hope clear in context; rethinking those would take a while. It seems to me a look at current usage is advisable as we try to develop reasonable standards. I suggest technology is augmenting and encouraging what has historically been common and apparently unobjectionable practice. It is quite customary for authors to distribute preprints and reprints of their work by paper, and no one seems to complain --- in fact this is clearly viewed as a tool in scientific competition. When one runs out of reprints one xeroxes the paper and mails it. Since most people want their reprint immediately, they xerox the paper themselves, and my understanding is this use is permitted under current US law. With the growth of camera-ready copy and electronic document preparation, the practical distinction between an "official", glossy reprint from the publisher and a xeroxgraphic copy fades even further, particularly when photographic plates are not involved. Increasing use of direct image capture makes even plates moot, and can considerably improve the quality of scientific discourse by making a better approximation of the "real" data available (one can have difficulty with getting the color right on the plates, or affording the page charges for such items). Making document/data files available on the web, gopher or by anonymous ftp is increasingly common, and I claim that is a logical extension of xeroxing a paper and mailing it out. (I warned you, I'm not a lawyer ;-).) It certainly does reproduce the appearance of the paper-published version, but the representation of the information is different: a PostScript file is not the same thing as a glossy reprint. At least some scientific societies encourage this practice for individual papers, though not necessarily collections. In part the growth of reprints, official or not, is driven by the economics and space requirements of subscription, but it also reflects the need to draw from multiple disciplines or venues as we pursue our science. Searching the literature is no longer constrained to thumbing through the indices of bound copies of journals, and reading habits are surely more eclectic. Thus the cost of individual subscriptions is balanced against the bother of using the library. I guess the result is probably the net loss of individual subscriptions. Does anyone happen to have any data on this point? Our current scientific publishing industry and the mutual, essential cooperation with scientists was spawned by our predecessors' need to communicate without travel. This need is even more acute now, and we seem to be getting past arguing about the medium of communication per se to the lurking and more basic issues of freedom of information, the facilitation of high-quality communication, and the nature of intellectual property. I think publishers can continue to play an important role in marshaling reviewing and editorial resources, organization of the publication, and provision of archival copies, independent of the distribution mechanism, but to do this effectively they may have to exploit aspects of current practice they find troubling. Failure to do so may mean they are bypassed altogether: many scientists already marshal resources, prepare camera-ready copy and review papers. Hugh Chou's and my earlier response to a request for electronic abstract submission for the ACS grew out of my experience in soliciting, editing and publishing papers for the equivalent of a symposium, and the obvious ways the business could be streamlined for both the editor's and publisher's benefit with electronic tools. (A plug: http://ibc.wustl.edu/, check the menu for ACS abstract submission demo. Tom Pierce will be displaying it at the ACS meeting in San Diego also, thanks Tom!) Bypassing publishers would entail important consequences, not just for the economics of scientific publishing and royalty-related issues, but more fundamentally for the availability of information. What would the net-less do for the transitional period? Many people have made excellent points about the form of HTML documents and I agree. I'd only add that with respect to multiple citations for the same paper, current abstracting services occasionally list the same paper multiple times, usually because the state of the authors' first names are altered or because the author list has been contracted. Coordination of electronic distribution, archival time/date stamping and abstracting would go a long way toward eliminating this problem. I recently found myself citing both net and publications in my references, and found a quandary when I realized I wanted to cite the most current version of a database which was only foreshadowed in a published paper! Toni Kazic Institute for Biomedical Computing Box 8036 Washington University School of Medicine 700 South Euclid Ave. St. Louis MO 63110 314-362-3121 314-362-0234 (fax) toni@athe.wustl.edu From SBOESCH@aardvark.ucs.uoknor.edu Thu Mar 17 14:42:12 1994 Received: from aardvark.ucs.uoknor.edu for SBOESCH@aardvark.ucs.uoknor.edu by www.ccl.net (8.6.4/930601.1506) id OAA25351; Thu, 17 Mar 1994 14:04:07 -0500 From: Message-Id: <199403171904.OAA25351@www.ccl.net> Date: Thu, 17 Mar 94 13:04 CST Subject: where to locate nqs software for risc/6000? To: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" Dear Netters, I was wondering if anyone might know where I could locate NQS software for the RISC/6000. It is batch queue software and we have been told that it is public domain software. please send any replies to me SBOESCH@aardvark.ucs.uoknor.edu Thanks in advance and best regards Scott Boesch University of Oklahoma From eslone@mason1.gmu.edu Thu Mar 17 14:50:57 1994 Received: from mason1.gmu.edu for eslone@mason1.gmu.edu by www.ccl.net (8.6.4/930601.1506) id OAA25391; Thu, 17 Mar 1994 14:08:09 -0500 Received: by mason1.gmu.edu (5.65/DEC-Ultrix/4.3/GMUv3) id AA26163; Thu, 17 Mar 1994 14:08:06 -0500 Message-Id: <9403171908.AA26163@mason1.gmu.edu> Subject: Info on Finnegan GC/MS To: chemistry@ccl.net Date: Thu, 17 Mar 1994 14:08:05 -0500 (EST) From: "J. Eric Slone" Cc: CHEMED-L%UWF.BITNET@uga.cc.uga.edu X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1160 Dear Netters: I am looking for information on the following piece of equipment: Finnegan OWA Automated GC/MS with a Tektronics 4006-1 Terminal and a Control Data 9448 Cartridge Drive. We have this piece of equipment but cannot get it working due to a possible problem with the hard disk. We are looking for help in locating a replacement drive and software. Also, if anyone is well versed in this piece of equipment and could provide some assistance in making it functional, we would be grateful. Please forward responses to eslone@mason1.gmu.edu Thank you for your help. Eric ________________________________________________________________________________ J. Eric Slone Scientific Consulting Services Serving Government & Industry Since 1982 Internet: eslone@mason1.gmu.edu Compuserve: 73757,2776 "True science teaches, above all, to Fax: (703) 751-6639 doubt, and to be ignorant." Voice: (703) 461-7078 Miguel do Unamuno ________________________________________________________________________________ From ghislain@jupiter.sun.csd.unb.ca Thu Mar 17 15:12:27 1994 Received: from unb.ca for ghislain@jupiter.sun.csd.unb.ca by www.ccl.net (8.6.4/930601.1506) id OAA25607; Thu, 17 Mar 1994 14:35:02 -0500 Received: from jupiter.sun.csd.unb.ca by unb.ca (4.1/SMI-4.1-940224-08:05) id AA03658; Thu, 17 Mar 94 15:35:01 AST Received: from [131.202.47.1] by jupiter.sun.csd.unb.ca (4.1/SMI-4.1-940126-11:10) id AA10546; Thu, 17 Mar 94 15:34:57 AST Date: Thu, 17 Mar 94 15:34:57 AST Message-Id: <9403171934.AA10546@jupiter.sun.csd.unb.ca> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: CHEMISTRY@ccl.net From: ghislain@jupiter.sun.csd.unb.ca (Ghislain Deslongchamps) Subject: old E&S PS-390 Dear netters, This may sound like prehistory but here goes anyway: A few years ago we acquired a used Evans&Sutherland PS-390 workstation / MicroVaxII for running MacroModel 2.5. After using the system successfully for a few months, the hard disk of the MicroVax died and so did our hopes for its revival. We replaced the hard disk but it was preloaded with Ultrix (MacroModel ran under VMS 4.5). We haven't been able to reload VMS >from our old TK-50 tapes. We have since bought an Indigo-XS24 running MacroModel 3.5X for research-level molecular modelling but would like to revive the E&S PS-390 for undergraduate teaching purposes. I guess the idea would be to somehow get VMS 4.5 to run again and to re-load our old MacroModel. Can anyone help? Any other low-cost suggestions? Thanks +++++++++++++++++++++++++++++++++++++++++++++++ + Ghislain Deslongchamps, Assistant Professor + + Department of Chemistry + + University of New Brunswick + + Fredericton, N.B. CANADA E3B 5A3 + + e-mail: GHISLAIN@UNB.CA + + phone: 506-453-4792 ext. 7254 + + FAX: 506-453-4599 + +++++++++++++++++++++++++++++++++++++++++++++++ From elcana@iqm.unicamp.br Thu Mar 17 15:42:13 1994 Received: from clio.iqm.unicamp.br for elcana@iqm.unicamp.br by www.ccl.net (8.6.4/930601.1506) id PAA26143; Thu, 17 Mar 1994 15:25:16 -0500 Received: (elcana@localhost) by clio.iqm.unicamp.br (8.6.7/8.3) id QAA09490; Thu, 17 Mar 1994 16:24:46 -0300 From: Anselmo Elcana de Oliveira Message-Id: <199403171924.QAA09490@clio.iqm.unicamp.br> Subject: Force field program To: CHEMISTRY@ccl.net Date: Thu, 17 Mar 1994 16:24:45 -0300 (GMT-3:00) X-Mailer: ELM [version 2.4 PL22] Content-Type: text Content-Length: 189 Hi netters, I am interested in programs to calculate force field of some organic compounds. Does anyone know how to get then? Thanks in advance. Anselmo Elcana ELCANA@IQM.UNICAMP.BR