From enrico.purisima@BRI.NRC.CA Tue Jun 28 10:05:18 1994 Received: from bobino.BRI.NRC.CA for enrico.purisima@BRI.NRC.CA by www.ccl.net (8.6.9/930601.1506) id JAA27777; Tue, 28 Jun 1994 09:51:55 -0400 Received: by bobino.BRI.NRC.CA id AA12325; Tue, 28 Jun 1994 09:52:13 -0400 Message-Id: <199406281352.AA12325@bobino.BRI.NRC.CA> Date: Tue, 28 Jun 1994 09:52:13 -0400 From: enrico.purisima@BRI.NRC.CA (Enrico Purisima) To: chemistry@ccl.net Subject: Sulfonamide X-Charset: LATIN1 X-Char-Esc: 29 Two papers that derive force-field parameters for sulfonamides are: Nicholas et al., "A Molecular Mechanics Valence Force Field for Sulfonamides Derived by Ab Initio Methods." J. Phys. Chem. 95:9803-9811 (1991). Bindal et al., "Ab Initio Calculations on N-Methylmethansulfonamide and Methyl Methanesulfonate for the Development of Force Field Parameters and Their Use in the Conformational Analysis of Some Novel Estrogens." JACS 112:7861-7868 (1990). ============================================================================== Enrico O. Purisima Biotechnology Research Institute e-mail: rico@bri.nrc.ca National Research Council of Canada phone : (514) 496-6343 Montreal, Quebec H4P 2R2 fax : (514) 496-5143 Canada ============================================================================== From LIPNICK.ROBERT@epamail.epa.gov Tue Jun 28 10:11:04 1994 Received: from VAXTM1.RTPNC.EPA.GOV for LIPNICK.ROBERT@epamail.epa.gov by www.ccl.net (8.6.9/930601.1506) id JAA27789; Tue, 28 Jun 1994 09:52:53 -0400 Received: from pyxis.rtpnc.epa.gov by epavax.rtpnc.epa.gov (PMDF V4.2-13 #5309) id <01HE2J4TJL348X1G13@epavax.rtpnc.epa.gov>; Tue, 28 Jun 1994 09:00:50 EDT Received: from mr.rtpnc.epa.gov by mail.rtpnc.epa.gov (PMDF V4.2-15 #5309) id <01HE2J2S3XEO8ZQBG6@mail.rtpnc.epa.gov>; Tue, 28 Jun 1994 08:59:13 EDT Received: with PMDF-MR; Tue, 28 Jun 1994 08:59:03 EDT MR-Received: by mta CARINA; Relayed; Tue, 28 Jun 1994 08:59:03 -0400 Alternate-recipient: prohibited Disclose-recipients: prohibited Date: Tue, 28 Jun 1994 08:48:00 -0400 (EDT) From: ROBERT LIPNICK 202-260-1274 Subject: RE: CCL:MSDS:Material Safety Data Sheet To: "chemistry-request@ccl.net" Cc: "ad219@leo.nmc.edu" , "kjalkan@ncsa.uiuc.edu" , "gerard@scripps.edu" , "RODARTE_A@scccd.cc.ca.us" , "chemistry@ccl.net" Message-id: <01HE2J3CJ3GM8ZQBG6@mr.rtpnc.epa.gov> X-Envelope-to: chemistry-request@ccl.net, chemistry@ccl.net MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Posting-date: Tue, 28 Jun 1994 08:54:00 -0400 (EDT) Importance: normal Priority: normal X400-MTS-identifier: [;30958082604991/1322400@MAIL] A1-type: MAIL Hop-count: 0 Try the Chemical Information System (CIS) for online database access to Material Safety Data Sheets (MSDS), as well as other related information. Telephone 800-CIS-USER. This information DOES NOT represent endorsement of this service by the US government. RLL +-----------------------------EPA---------------------------+ | US Environmental Protection Agency | | Office of Pollution Prevention and Toxics (Mailstop 7403) | | 401 M Street, SW, Washington, DC 20460 USA | | TEL: 202-260-1274; FAX: 202-260-1236 or 202-260-1283 | | EMAIL: lipnick.robert@epamail.epa.gov | | Robert L. Lipnick, Ph.D., Senior Chemist (QSAR-Toxicology)| +----------------------------EPA----------------------------+ From vijay@rose.chem.wesleyan.edu Tue Jun 28 11:03:55 1994 Received: from rose.chem.wesleyan.edu for vijay@rose.chem.wesleyan.edu by www.ccl.net (8.6.9/930601.1506) id KAA29087; Tue, 28 Jun 1994 10:32:50 -0400 Received: from jellyfish.chem.wesleyan.edu by rose.chem.wesleyan.edu (AIX 3.2/UCB 5.64/4.03) id AA23513; Tue, 28 Jun 1994 10:31:03 -0400 Date: Tue, 28 Jun 1994 10:31:03 -0400 Message-Id: <9406281431.AA23513@rose.chem.wesleyan.edu> X-Sender: vijay@rose Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: vijay@rose.chem.wesleyan.edu (S. Vijayakumar) Subject: CG Minimizer X-Mailer: Thanks to all of those who responded to my request for a CG Minimizer, with an almost unanimous reference to 'Numerical Recipes in Fortran' (also in C) by Press et al., Camridge Univ Press, ISBN 0-521-43108-5. I have a copy sitting right on top of my desk! Gosh, why din't I think of that ? Regards, Vijay S. Vijayakumar Department of Chemistry Wesleyan University Middletown, CT 06459 E-mail: vijay@rose.chem.wesleyan.edu Voice: (203) 347-9411, x3196 Fax: (203) 344-7960 From liang@chvxmw.chem.ncsu.edu Tue Jun 28 12:04:00 1994 Received: from chvxmw for liang@chvxmw.chem.ncsu.edu by www.ccl.net (8.6.9/930601.1506) id LAA29614; Tue, 28 Jun 1994 11:05:09 -0400 From: Message-Id: <199406281505.LAA29614@www.ccl.net> Date: Tue, 28 Jun 1994 10:10:47 -0400 To: CHEMISTRY@ccl.net Subject: 3-D EXTENDED HUCKEL available from QCPE and ... X-VMS-To: SMTP%"CHEMISTRY@ccl.net" You may get the source code in FORTRAN from QCPE. The name of the program is EHMACC (Extended Huckel Molecular and Crystal Calculations), and the principal author is Professor M.-H. Whangbo at North Carolina State University, USA. A PC version (executable) of that program and other related programs which manipulate and optimize molecular and crystal structures and calculate solid properties such as DOS, Fermi surface will be available soon from the author for a minimal cost. The email of Dr. Whangbo is WHANGBO@CHVZMW.CHEM.NCSU.EDU. Hope this helps. From friedman@tammy.harvard.edu Tue Jun 28 12:05:42 1994 Received: from tammy.harvard.edu for friedman@tammy.harvard.edu by www.ccl.net (8.6.9/930601.1506) id MAA00347; Tue, 28 Jun 1994 12:02:23 -0400 Received: by tammy.harvard.edu (5.64/10.0) id AA03474; Tue, 28 Jun 94 12:02:26 -0400 Date: Tue, 28 Jun 94 12:02:26 -0400 From: friedman@tammy.harvard.edu (Dawn Friedman) Message-Id: <9406281602.AA03474@tammy.harvard.edu> To: chemistry@ccl.net Subject: In-House Mol. Model.; update Thanks for ALL your replies -- wow! I'm afraid I won't be able to put together a summary and distribution list till next week; please be patient. Only about two of the people who sent replies asked me to keep them to myself, and of course these replies won't be included in the distributed summary. If anyone else wants to restrict distribution, please email me. My interest in the question had to do with my past work in the field and with a friend's curiosity, but it seems that a lot of people have a lot of good reasons to want the answers, so I'm very glad I asked. --Dawn friedman@tammy.harvard.edu From JT@IBM-B.RUTHERFORD.AC.UK Tue Jun 28 12:14:12 1994 Received: from phem3 for JT@IBM-B.RUTHERFORD.AC.UK by www.ccl.net (8.6.9/930601.1506) id LAA00286; Tue, 28 Jun 1994 11:55:23 -0400 Received: from UKACRL.BITNET (MAILER@UKACRL) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #5888) id <01HE2P8K06R495NFKK@phem3.acs.ohio-state.edu>; Tue, 28 Jun 1994 11:55:12 EDT Received: from RL.IB by UKACRL.BITNET (Mailer R2.07) with BSMTP id 1099; Tue, 28 Jun 94 16:28:52 BST Received: from IB.RL.AC.UK (JT@RL.IB) by UK.AC.RL.IB (Mailer R2.07) with BSMTP id 0358; Tue, 28 Jun 94 16:28:51 BST Date: Tue, 28 Jun 1994 16:28:40 -0300 (BST) From: Jonathan Tennyson Subject: Post doc positions in London To: chemistry@ccl.net Message-id: <01HE2P8K06R695NFKK@phem3.acs.ohio-state.edu> Content-transfer-encoding: 7BIT X-Delivery-Notice: SMTP MAIL FROM does not correspond to sender. ROYAL HOLLOWAY, UNIVERSITY OF LONDON Postdoctoral Research Assistant in Theoretical Physics An EPSRC funded Postdoctoral Research Assistantship is available to work on low-energy electron-polyatomic molecule collision calculations with Dr Lesley Morgan (Royal Holloway, University of London), Prof Jonathan Tennyson (University College London) and Prof Philip Burke (Queen's University of Belfast). The project will involve the development of a new R-matrix method based suite of codes and would suit a candidate with a background in either quantum chemistry or theoretical atomic and molecular physics. The appointment will be held in the Department of Mathematics at Royal Holloway and will be on the Research Staff Scale 1A, currently 13,601 - 20,422 pounds p.a. (under review) plus 2134 pounds London weighting for a period of up to 3 years. Applicants should send a curriculum vitae, including the names of two referees, as soon as possible to Dr. Lesley Morgan, Computer Centre, Royal Holloway, University of London, Egham, Surrey TW20 0EX, (Phone: 0784-443175, Fax: 0784-434348, email l.morgan@rhbnc.ac.uk) from whom further information can be obtained. UNIVERSITY OF LONDON European Union Fellowship A Fellowship is available as part of the Human Capital and Mobility Network `Electron and Photon Interactions with Atoms, Ions and Molecules'. The Fellowship, which is for 9-months, will held at the University of London in either the Department of Physics and Astronomy, University College London or the Department of Mathematics, Royal Holloway. The Fellowship is open to non-UK nationals of the European Union or associated countries. Standard EU rates of pay will apply. Potential applicants should contact Prof Jonathan Tennyson, Department of Physics and Astronomy, University College London, London WC1E 6BT, UK, (Phone: +(44)-71-380-7809, Fax: +(44)-71-380-7145, e-mail jt@ib.rl.ac.uk) from whom further information can be obtained. From KEWISE@aardvark.ucs.uoknor.edu Tue Jun 28 13:04:30 1994 Received: from aardvark.ucs.uoknor.edu for KEWISE@aardvark.ucs.uoknor.edu by www.ccl.net (8.6.9/930601.1506) id NAA00946; Tue, 28 Jun 1994 13:03:34 -0400 From: Message-Id: <199406281703.NAA00946@www.ccl.net> Date: Tue, 28 Jun 94 12:04 CDT Subject: Mopac6 Makefile or compile.com for SGI To: CHEMISTRY@ccl.net X-VMS-To: IN%"CHEMISTRY@ccl.net" Netters.... I have the public domain source code for Mopac6.0 and am trying to compile it on a SGI Iris workstation. The problem that I am encountering is finding an appropriate Makefile or compile.com file for this machine. The Makefile provided is for a Dec, and my attempts to modify it proven to be futile thusfar. Does anyone have or know where I can get the correct command file to compile Mopac6? Any help will be greatly appreciated. You can mail me directly as this is probably not of general interest. Thanks in advance... Kris Kris Wise University of Oklahoma Department of Chemistry and Biochemistry KEWISE@aardvark.ucs.uoknor.edu From mbutler@med.unc.edu Tue Jun 28 18:04:01 1994 Received: from med.unc.edu for mbutler@med.unc.edu by www.ccl.net (8.6.9/930601.1506) id RAA03968; Tue, 28 Jun 1994 17:10:36 -0400 From: Received: from hudson.med.unc.edu by med.unc.edu (4.1/SMI-4.0-ACB-1.0) id AA01348; Tue, 28 Jun 94 17:10:34 EDT Received: from stajic.med.unc.edu by hudson.med.unc.edu (4.1/SMI-4.1) id AA22408; Tue, 28 Jun 94 17:10:32 EDT X-Mailer: SuperTCP/NFS for Windows Version 4.00 (Mailer Version 1.02) Message-Id: <2E1091C6-00000001@stajic.med.unc.edu> Date: Tue, 28 Jun 94 18:10:29 edt Subject: Scanning mercury electrodes To: chemistry@ccl.net Reply-To: mbutler@med.unc.edu Mime-Version: 1.0 Content-Type: Text/Plain; Charset=US-ASCII Does anyone know of a source of scanning mercury drop electrodes or, preferrably, know of a source of schematics on how to build one? I'm currently involved in a project on the quatitation of metals in human serum and we would like to try to explore this avenue. Thanks in advance Michael G. Butler From b_duke@lacebark.ntu.edu.au Tue Jun 28 20:04:02 1994 Received: from lacebark.ntu.edu.au for b_duke@lacebark.ntu.edu.au by www.ccl.net (8.6.9/930601.1506) id TAA04781; Tue, 28 Jun 1994 19:23:46 -0400 From: Received: by lacebark.ntu.edu.au (AIX 3.2/UCB 5.64/4.03) id AA03579; Wed, 29 Jun 1994 08:53:16 +1100 Message-Id: <9406282153.AA03579@lacebark.ntu.edu.au> Subject: G92: MP2 frequency error. To: CHEMISTRY@ccl.net (chemistry) Date: Wed, 29 Jun 1994 08:53:16 +1000 (EETDT) X-Mailer: ELM [version 2.4 PL21] Content-Type: text Content-Length: 1522 Hi CCL folk, I have a completey new error message (to me anyway) with G92 for a UMP2 frequency calculation for a doublet. The basis set is fairly large for this type of calculation - 132. The command line is:- # ump2 gen 6d freq=noraman geom=checkpoint guess=read The basis set is TZ2PF and the f defaults to 7f even though we have the d as 6d. The last few lines show where it got to and the error message. Does this mean anything to anyone? WUsed= 570240 WInt= 0 WEnd= 145842688 Dk804= 0 Dk1111= 81745200 Dk1112= 52006140 MaxDsk= 900000000 LAFull= 17181307 LimDsk= 900000000 NUsed= 406793664 303362496 202431744 192205872 153878745 128327328 In DefCFB: NBatch= 1, ICI= 15, ICA=118, LFMax= 11 Large arrays: LIAPS= 259041024, LIARS= 128459520 words. In StABat: MaxSiz= 36 MinSiz= 36 NAtomB= 4 Cannot do any shell combinations in GetRSB. Error termination in Lnk1e. Job cpu time: 0 days 1 hours 26 minutes 23.1 seconds. File lengths (MBytes): RWF= 587 Int= 0 D2E= 0 Chk= 3 Scr= 3107 We would certainly appreciate any help anyone can give. Many thanks, Brian. PS: Do I have a correct PC subject line? Seriously I think the recent suggestions were good ones. -- Associate Professor Brian Salter-Duke (Brian Duke) School of Chemistry and Earth Sciences, Northern Territory University, Box 40146, Casuarina, NT 0811, Australia. Phone 089-466702 e-mail: b_duke@lacebark.ntu.edu.au or b_duke@uncl04.ntu.edu.au