From DSMITH@uoft02.utoledo.edu Thu Jun 16 09:26:50 1994 Received: from uoft02.utoledo.edu for DSMITH@uoft02.utoledo.edu by www.ccl.net (8.6.4/930601.1506) id IAA23860; Thu, 16 Jun 1994 08:50:22 -0400 Received: from UOFT02.UTOLEDO.EDU by UOFT02.UTOLEDO.EDU (PMDF V4.3-7 #5345) id <01HDLR8LC5FQ000698@UOFT02.UTOLEDO.EDU>; Thu, 16 Jun 1994 08:49:49 EST Date: Thu, 16 Jun 1994 08:49:49 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: MOPAC 93 for DEC Alpha To: chemistry@ccl.net Message-id: <01HDLR8LC5FS000698@UOFT02.UTOLEDO.EDU> X-Envelope-to: chemistry@ccl.net X-VMS-To: CHEMISTRY MIME-version: 1.0 Content-transfer-encoding: 7BIT Victor: My research group at the University of Toledo (USA) did ports to both the OpenVMS and OSF/1 operating systems; QCPE has both of them in hand for distribution. Doug Douglas A. Smith (WATCH FOR CHANGES IN THIS .SIG IN THE NEAR FUTURE) Assistant Professor, Department of Chemistry Center for Drug Design and Development and Chairman-elect, ACS Division of Computers in Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu >Hello everybody, > >This is to locate any individual who has ported MOPAC93 to DEC-alpha running >either OpenVMS or OSF/1 . To my knowledge QCPE distributes a Sun version. > >Thanks in advance. > >Victor Cruz >CTI-CSIC >Pinar,19 >28006-Madrid,Spain From news@rrzs3.rz.uni-regensburg.de Thu Jun 16 10:26:32 1994 Received: from comsun.rz.uni-regensburg.de for news@rrzs3.rz.uni-regensburg.de by www.ccl.net (8.6.4/930601.1506) id JAA24761; Thu, 16 Jun 1994 09:44:22 -0400 Received: from rrzs1.rz.uni-regensburg.de by comsun.rz.uni-regensburg.de with SMTP id AA16946 (5.65c/IDA-1.4.4 for ); Thu, 16 Jun 1994 15:42:43 +0200 Received: from rrzs3.rz.uni-regensburg.de by rrzs1.rz.uni-regensburg.de (4.1/URRZ-sub (1.5rrzs1)) id AA06193; Thu, 16 Jun 94 15:42:42 +0200 Received: by rrzs3.rz.uni-regensburg.de (4.1/URRZ-sub (1.31)) id AA19054; Thu, 16 Jun 94 15:42:40 +0200 To: nac@sparky.sterling.com Path: rchs1!c5008 From: Herbert.Homeier@chemie.uni-regensburg.de Newsgroups: sci.chem,sci.chem.organomet,sci.physics,news.announce.conferences Subject: Workshop: Electronic and Vibronic Transitions in Metal Complexes Followup-To: news.announce.conferences Date: 16 Jun 1994 13:42:39 GMT Organization: University of Regensburg, Germany Lines: 29 Distribution: world Message-Id: <2tpksfINNi4u@rrzs3.uni-regensburg.de> Reply-To: nobody@ccl.net Nntp-Posting-Host: rchs1.chemie.uni-regensburg.de Cc: CHEMISTRY@ccl.net, chem-comp@mailbase.ac.uk, watoc@ic.ac.uk Regarding the following workshop please contact the organizers directly. Electronic and Vibronic Transitions in Metal Complexes - Theory and Optical Spectra - Second Workshop 25. Sept. to 28. Sept. 1994 Elmau Castle, Oberbayern Deadline: June 30, 1994 Organizers: H. Yersin Institut fuer Physikalische und Theoretische Chemie Universitaet Regensburg D-93040 Regensburg Tel. 0941 - 943 4464 Fax 0941 - 943 4488 J. Degen Institut fuer Theoretische Chemie Universitaet Duesseldorf D-40225 Duesseldorf Tel. 0211 - 311 3208 Fax 0211 - 311 3085 From JEREMYW@num-alg-grp.co.uk Thu Jun 16 10:34:06 1994 Received: from ben.britain.eu.net for JEREMYW@num-alg-grp.co.uk by www.ccl.net (8.6.4/930601.1506) id JAA24580; Thu, 16 Jun 1994 09:36:01 -0400 Received: from num-alg-grp.co.uk by ben.britain.eu.net via JANET with NIFTP (PP) id ; Thu, 16 Jun 1994 14:35:34 +0100 Message-Id: <1537.9406150915@nags2.nag.co.uk> Received: from by nags2.nag.co.uk (4.1/UK-2.1) id AB01537; Wed, 15 Jun 94 10:15:31 BST Date: 15 Jun 94 10:21:00 WET From: JEREMY WALTON Subject: Re: F77 compilers To: CHEMISTRY >> Is there a public domain f77 compiler available under UNIX systems? >> >> We don't want to spend Mega bucks getting a compiler as we only want to >> compile one program!!! >> >> Any help much appreciated. >> >> Andy. Hi Andy, Don't know about a public domain f77 compiler, but if you have a C compiler on your system, you might like to try f2c, a public domain Fortran to C converter. I've used it, and it's pretty good. Use archie to find a copy on the net. Hope this helps. Please let me know if you need any more here. Cheers, Jeremy (who was at the Guildford Research Park yesterday :-) ) -------------------------------------------------------------------------------- | Jeremy Walton nagjpw@vax.oxford.ac.uk | | The Numerical Algorithms Group Ltd, Oxford, UK jeremyw@nag.co.uk | | Tel: +44 865 511245 | | Fax: +44 865 310139 | -------------------------------------------------------------------------------- From vpablo@nc.titech.ac.jp Thu Jun 16 11:30:30 1994 Received: from ra.nc.titech.ac.jp for vpablo@nc.titech.ac.jp by www.ccl.net (8.6.4/930601.1506) id KAA25716; Thu, 16 Jun 1994 10:54:43 -0400 Received: from nc.titech.ac.jp (titncj.nc.titech.ac.jp) by ra.nc.titech.ac.jp (5.65+1.5W/r2TM) id AA17361; Thu, 16 Jun 94 23:54:52 JST Received: by nc.titech.ac.jp (5.61/cce-1.1/TM) id AA01418; Thu, 16 Jun 94 23:54:39 +0900 Date: Thu, 16 Jun 94 23:54:39 +0900 From: Vitoria Pablo n-2260 Message-Id: <9406161454.AA01418@nc.titech.ac.jp> To: chemistry@ccl.net Subject: Crystal-field calculation program for Eu(3+) Hi. I am new to this list. I am a PhD student, doing reasearch on Eu(3+) luminescence in crystals. Until now, I've been measuring emission and absorption spectra, and relating these to the environment of Eu in the crystal. To make these correlations more quantitative, I would like to be able to calculate crystal-field and Judd-Ofelt parameters from the spectra and some crystallographic information. It would be nice also to be able to calculate energy-levels of Eu(3+) (splitting of the free-ion J levels, shift of the barycenters,...) from structural data of the ligands (mainly oxygen in my case) around the Eu(3+) ion; or even to simulate the emission or absorption spectra from structural (and other necessary) data. Is anybody aware of programs that are able to make these calculations? I would like programs for Mac, or Unix workstation, just because I am familiar with these computers. But any other would be OK also. Any information is appreciated. I would like the answers by e-mail, and not to this newsgroup, as I cannot read it so often. Thanks a lot for your help. Pablo Vitoria Tokyo Institute of Technology vpablo@nc.titech.ac.jp From moshe_o@VNET.IBM.COM Thu Jun 16 12:20:35 1994 Received: from VNET.IBM.COM for moshe_o@VNET.IBM.COM by www.ccl.net (8.6.4/930601.1506) id LAA26512; Thu, 16 Jun 1994 11:32:08 -0400 Message-Id: <199406161532.LAA26512@www.ccl.net> Received: from HAIFASC3 by VNET.IBM.COM (IBM VM SMTP V2R2) with BSMTP id 8853; Thu, 16 Jun 94 11:31:40 EDT Date: Thu, 16 Jun 94 18:28:18 IDT From: "Moshe Olshansky" To: chemistry@ccl.net Subject: Symmetry Point Groups Dear netters! I am a novice to CC (derived from CCL). Could anybody recommend a good reference on Symmetry Point Groups (and the way they are used in SCF)? Thank you in advance Moshe Olshansky From mercie@mail.med.cornell.edu Thu Jun 16 12:25:32 1994 Received: from mail.med.cornell.edu for mercie@mail.med.cornell.edu by www.ccl.net (8.6.4/930601.1506) id LAA27083; Thu, 16 Jun 1994 11:58:01 -0400 Received: (from mercie@localhost) by mail.med.cornell.edu (8.6.9/ech1.73) id LAA06034; Thu, 16 Jun 1994 11:58:02 -0400 Date: Thu, 16 Jun 1994 11:58:01 -0400 (EDT) From: Gustavo Mercier Subject: GRID format files in uhbd To: CCL Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! Does anybody have a reference or description of Peter Goodford's GRID file format? This is the output file format in UHBD, but the manual carries no description of the file format. gus mercier mercie@cumc.cornell.edu From geoffrey@alliant.backbone.uoknor.edu Thu Jun 16 12:30:17 1994 Received: from alliant.backbone.uoknor.edu for geoffrey@alliant.backbone.uoknor.edu by www.ccl.net (8.6.4/930601.1506) id MAA27142; Thu, 16 Jun 1994 12:07:26 -0400 Received: by alliant.backbone.uoknor.edu (Concentrix 6.0/1.35/CyberPlumber-2.2) id AA06612; Thu, 16 Jun 94 11:08:36 CDT Message-Id: <9406161608.AA06612@alliant.backbone.uoknor.edu> Subject: MD book recommendations To: CHEMISTRY@ccl.net (Computational Chemistry List) Date: Thu, 16 Jun 1994 11:08:34 -0500 (CDT) From: "Geoffrey E. Quelch" Organization: Shell Crustal Imaging Facility University of Oklahoma X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 722 Dear All, I would like to thank all the people who responded to my request for books on Molecular Dynamics simulations. The overwhelming recommendation was: Computer Simulations of Liquids M.P. Allen & D.J. Tildesley, Oxford Science Publications, 1989. Which is where I shall start. I would also like to give special thanks to Donald Boyd for sending me US mail with valuable information. Thanks again, GEQ -- Geoff Quelch | geoffrey@alliant.uoknor.edu System Support, Shell Crustal Imaging Facility | geoffrey@geohub.gcn.uoknor.edu College of Geosciences, University of Oklahoma | Voice: +1 (405) 325 0487 Norman, OK 73019-0628 | Fax: +1 (405) 325 3148 From DSMITH@uoft02.utoledo.edu Thu Jun 16 12:34:52 1994 Received: from uoft02.utoledo.edu for DSMITH@uoft02.utoledo.edu by www.ccl.net (8.6.4/930601.1506) id LAA26993; Thu, 16 Jun 1994 11:51:32 -0400 Received: from UOFT02.UTOLEDO.EDU by UOFT02.UTOLEDO.EDU (PMDF V4.3-7 #5345) id <01HDLXHDNG1I000698@UOFT02.UTOLEDO.EDU>; Thu, 16 Jun 1994 11:51:00 EST Date: Thu, 16 Jun 1994 11:51:00 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: Apologies - a BIG mistake about MOPAC To: chemistry@ccl.net Message-id: <01HDLXHDNG1K000698@UOFT02.UTOLEDO.EDU> X-Envelope-to: chemistry@ccl.net X-VMS-To: CHEMISTRY MIME-version: 1.0 Content-transfer-encoding: 7BIT My most humble apologies. I just posted a response to a question about MOPAC ports, and it has been brought to my attention that I goofed. We have ported MOPAC 6 to the DEC Alpha under both OpenVMS and OSF/1. We are in the process of doing the same to MOPAC 7. We have NOT ported MOPAC 93, as neither we nor DEC has made the proper contractual agreements with Fujitsu in order to do the port. Again, my apologies. This is what I get for taking a week off and coming back swamped with mail (electronic and snail). Doug Douglas A. Smith (WATCH FOR CHANGES IN THIS .SIG IN THE NEAR FUTURE) Assistant Professor, Department of Chemistry Center for Drug Design and Development and Chairman-elect, ACS Division of Computers in Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu From javito@netcom.com Thu Jun 16 20:20:40 1994 Received: from netcom.com for javito@netcom.com by www.ccl.net (8.6.9/930601.1506) id UAA03778; Thu, 16 Jun 1994 20:16:30 -0400 Received: by netcom.com (8.6.8.1/SMI-4.1/Netcom) id RAA05536; Thu, 16 Jun 1994 17:16:47 -0700 From: javito@netcom.com (James Vito) Message-Id: <199406170016.RAA05536@netcom.com> Subject: New Ball n Stick Model. To: chemistry@ccl.net Date: Thu, 16 Jun 1994 17:16:46 -0700 (PDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 595 New Ball and Stick model program for Dos. The input is atomic coordinates.. output a 24bit true color targa image. The application is an upgrade of jmr.zip. This application will define cylinders between the bonded atoms. Pretty impressive images which can be easily cut and pasted into documents. The user will have full control over sizing, color and lighting attributes. I have uploaded a demo containing several .BMP files for viewing. Pretty good Bucky ball. Filename: jmr_bs.zip FTP Site: Oak.Oakland.Edu Directory: /pub/msdos/chemstry any questions to Jim Vito javito@netcom.com From grechtst@pepvax.pepperdine.edu Thu Jun 16 22:20:42 1994 Received: from pepvax.pepperdine.edu for grechtst@pepvax.pepperdine.edu by www.ccl.net (8.6.9/930601.1506) id VAA04299; Thu, 16 Jun 1994 21:38:41 -0400 Received: by pepvax.pepperdine.edu (5.65c/IDA-1.4.4/Pep-5.1) id AA01216 for chemistry@ccl.net; Thu, 16 Jun 1994 18:40:55 -0700 From: Gregory Rechtsteiner Message-Id: <199406170140.AA01216@pepvax.pepperdine.edu> Subject: Another Request. To: chemistry@ccl.net Date: Thu, 16 Jun 94 18:40:54 PDT X-Mailer: ELM [version 2.3 PL11] Hello: I would like to thank all of you who responded to my question concering law and chemistry. I now have another question, actually, a fellow researcher has a question. It goes as follows: I am doing research on the photocatalytic destruction of waste in groundwater (herbicides, dyes) using Tio[sub2]. I want to measure/monitor the amount of aliphatic amines in the reacting solution using HPLC. I can use either an ODS or Silica column. I can also do either UV or RI detection. My question is: how do I "do" HPLC on native amines, not their derivatives ? All attempts prior to this time have failed. Thank you for your help. End Message. Please respond to emoore@pepvax.pepperdine.edu, not to grechtst@... Thank you. Gregory -- -------------------------------------------------------------------------------- Gregory A. Rechtsteiner Pepperdine University Research Assistant 24255 PCH # 572 Fax: 310.456.4314 (work) Malibu, CA. 90263 grechtst@pepvax.pepperdine.edu / grechtst@netcom.com --------------------------------------------------------------------------------