From EDWARDSP@vax.edinboro.edu Thu Dec 16 08:56:52 1993 Received: from tetra.vax.edinboro.edu for EDWARDSP@vax.edinboro.edu by www.ccl.net (8.6.4/930601.1506) id IAA24143; Thu, 16 Dec 1993 08:53:12 -0500 Received: from vax.edinboro.edu by vax.edinboro.edu (PMDF V4.2-11 #2652) id <01H6JI9Y5RZS94DYBS@vax.edinboro.edu>; Thu, 16 Dec 1993 08:51:03 EDT Date: Thu, 16 Dec 1993 08:51:03 -0400 (EDT) From: "Dr. Paul Edwards" Subject: Fenske-Hall Methods -- for Dave Winkler in Australia To: chemistry@ccl.net Message-id: <01H6JI9Y5RZU94DYBS@vax.edinboro.edu> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Sorry to use bandwidth like this but my attempt to return mail to Dave Winkler in Australia bounced. Re: Fenske Hall methods X-VMS-To: IN%"mercury.chem.csiro.au@mel.dit.csiro.au" Dave: I did an archie search for Fenske, Fenske-Hall, and Hall and only got false hits. Tom Cundari, Memphis State, got his copy of the software directly >from Mike Hall at Texas A&M Univ. Mike's email address is hall@chemvx.tamu.edu ... Tom also indicated that he runs the software on a MAC, IBM workstations, and a VAX. Sounds as if the software is easily transportable. When I get out from under a stack of finals, I will probably contact Mike Hall directly. You might wish to do the same. Cheers! Paul --Boundary (ID UlBXZH0xKhm7uO6k77O31A)-- From gl@coil.mdy.univie.ac.at Thu Dec 16 09:18:33 1993 Received: from coil.mdy.univie.ac.at for gl@coil.mdy.univie.ac.at by www.ccl.net (8.6.4/930601.1506) id IAA24164; Thu, 16 Dec 1993 08:54:26 -0500 Received: by coil.mdy.univie.ac.at (930416.SGI/930416.SGI) for CHEMISTRY@ccl.net id AA19867; Thu, 16 Dec 93 08:26:14 +0100 From: "Gerald Loeffler" Message-Id: <9312160826.ZM19865@coil.mdy.univie.ac.at> Date: Thu, 16 Dec 1993 08:26:12 +0100 In-Reply-To: "info for 1994 conferences" (Dec 14, 5:25pm) References: <199312150125.RAA22548@georgia.ucsf.edu> X-Mailer: Z-Mail (3.0B.0 25aug93 MediaMail) To: , CHEMISTRY@ccl.net Subject: info about conferences in general Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Good Morning ! Dr Yuan raised the following question: > I would like to get a list of 1994 conferences in molecular modeling. > Is there any anonymous FTP site that I can get informations about 1994 > conferences? I have tried anonymous-access FTP to CCSUN.UNICAMP.BR > (FTP diectory of Medical Informations and Computing Conferences) but > failed. I would like to underline the fact that there seems to be no accepted way to announce chemistry- and biophysics conferences over the internet. The newsgroup news.announce.conferences works perfectly for computer-science related conferences, but chemistry-related conferences simply don't show up there. Am I missing some important electronic(!) medium where these kind of announcements take place? (yes, I read conventional journals, but that's not the point here) Will the recently proposed hierarchy of biophysics-newsgroups be used in that way? (that would cover at least the biophysics conferences.) Gerald -- Gerald Loeffler : gl@coil.mdy.univie.ac.at Theoretical Biochemistry Group, Department of Theoretical Chemistry University of Vienna Institut fuer Theoretische Chemie und Strahlenchemie der Universitaet Wien Arbeitsschwerpunkt Theoretische Biochemie Waehringerstrasse 17/Parterre A-1090 Wien, Austria From CTARG@Levels.UniSA.Edu.Au Thu Dec 16 09:59:36 1993 Received: from Levels.UniSA.Edu.Au for CTARG@Levels.UniSA.Edu.Au by www.ccl.net (8.6.4/930601.1506) id JAA25117; Thu, 16 Dec 1993 09:11:22 -0500 From: Received: from Levels.UniSA.Edu.Au by Levels.UniSA.Edu.Au (PMDF V4.2-13 #4523) id <01H6JY5CAH2O935J1L@Levels.UniSA.Edu.Au>; Thu, 16 Dec 1993 16:25:23 +1030 Date: Thu, 16 Dec 1993 16:25:23 +1030 Subject: charges on Al To: chemistry@ccl.net Message-id: <01H6JY5CBA0I935J1L@Levels.UniSA.Edu.Au> X-Envelope-to: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Hi, I am wanting to develop a set of (Gasteiger) charge coefficients to calculate charge distribution in various Al-O systems. I have been comparing my results using molecular modelling with those produced by MOPAC which match reasonably well. However I have no great faith in computer/computer comparisons so does anybody know of experimentally derived Al charges? Any sort of system would be fine. I just need some sort of experimental comparison to make sure I am on the right track. Thanks Andy. From hogue@canada.den.mmc.com Thu Dec 16 14:56:19 1993 Received: from canada.den.mmc.com for hogue@canada.den.mmc.com by www.ccl.net (8.6.4/930601.1506) id OAA16671; Thu, 16 Dec 1993 14:50:00 -0500 Received: by canada.den.mmc.com (4.1/1.34.a) id AA05252; Thu, 16 Dec 93 12:49:25 MST Date: Thu, 16 Dec 93 12:49:25 MST From: hogue@canada.den.mmc.com (Pat Hogue 1-2183) Message-Id: <9312161949.AA05252@canada.den.mmc.com> To: chemistry@ccl.net Subject: XPS Valence spectra Can anyone point me to an individual or reference that discusses valence level XPS spectra. I have the 1981 ACS symposium book (#162). My molecule is a perfluoro- polyether. I am unsure of whether ionization occurs >from the LUMO (if it is below the vacuum level). Thanks in advance, Pat Hogue From bkarlak@onyx-pharm.com Thu Dec 16 17:13:12 1993 Received: from iserver.onyx-pharm.com for root@ren.onyx-pharm.com by www.ccl.net (8.6.4/930601.1506) id RAA18193; Thu, 16 Dec 1993 17:13:10 -0500 Received: from ren.onyx-pharm.com by iserver.onyx-pharm.com (5.67/1.37) id AA29999; Thu, 16 Dec 93 14:13:03 -0800 Received: by ren.onyx-pharm.com (920330.SGI/921111.SGI.AUTO) for @iserver.onyx-pharm.com:CHEMISTRY@ccl.net id AA19455; Thu, 16 Dec 93 14:13:13 -0800 Date: Thu, 16 Dec 93 14:13:13 -0800 From: bkarlak@onyx-pharm.com (Brian Karlak) Message-Id: <9312162213.AA19455@ren.onyx-pharm.com> To: CHEMISTRY@ccl.net Subject: Public Domain FORTRAN for SGI? I'm looking for a public domain version of FORTRAN available for the SGI and/ or available in C source code (I have gcc). Does anyone have any leads on this? Thanks & Happy Solstice/Christmas/Hanukkah/Consumer Feeding Frenzy Brian Karlak NOTE: my mail system is still a little buggy on this side. My address may print as "bkarlak@ren.onyx-pharm.com". However, THIS WILL NOT WORK! To respond to my mail, use "bkarlak@onyx-pharm.com" (no ren). (and remember: Government is an illusion - or a nightmare . . .) From watson@Kodak.COM Thu Dec 16 23:56:24 1993 Received: from Kodak.COM for watson@Kodak.COM by www.ccl.net (8.6.4/930601.1506) id XAA20891; Thu, 16 Dec 1993 23:42:49 -0500 Received: from icts01.kodak.com by Kodak.COM (5.61+/2.1-Eastman Kodak) id AA24833; Thu, 16 Dec 93 23:44:59 -0500 Reply-To: watson@Kodak.COM Received: by icts01.Kodak.COM (4.1/SMI-4.1) id AA16396; Thu, 16 Dec 93 23:45:09 EST From: watson@Kodak.COM (Ian Watson) Message-Id: <9312170445.AA16396@icts01.Kodak.COM> Subject: Re: Public Domain FORTRAN for SGI? To: bkarlak@onyx-pharm.com (Brian Karlak) Date: Thu, 16 Dec 1993 23:45:08 -0500 (EST) Cc: CHEMISTRY@ccl.net In-Reply-To: <9312162213.AA19455@ren.onyx-pharm.com> from "Brian Karlak" at Dec 16, 93 02:13:13 pm Organisation: Eastman Kodak R&D Phone: (716) 722 1165, extension 21165 Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Length: 1279 > I'm looking for a public domain version of FORTRAN available for the SGI and/ > or available in C source code (I have gcc). Does anyone have any leads on > this? > Gnu fortran 77 is in late alpha test, and (last I heard) was scheduled to go to beta before the end of the year. It is based on gcc. Myself, and at least one other on this list, are among the alpha testers. I have successfully run several versions of MOPAC through g77 (alpha), in addition to several tens of thousands of lines of code from other programmes. In general, I have found g77 to be in pretty good shape, although the rapidly shrinking list of problems does include a couple seemingly specific to SGI - all with easy workarounds. If your code does not involve anything proprietary, I would be happy to run it through g77 (alpha) and let you know what to expect. Am posting to the list as the status info might be of wider scale interest. > Thanks & Happy Solstice/Christmas/Hanukkah/Consumer Feeding Frenzy and being a grinch! Ian Watson (716) 722 1165 (voice) Eastman Kodak R&D (716) 477 5879 (fax) 5th Floor Bldg 83 watson@kodak.com Rochester NY 14650-2221 USA DoD 0938