From SGV00422@niftyserve.or.jp Wed Oct 9 00:54:09 1996 Received: from kurume.ktarn.or.jp for SGV00422@niftyserve.or.jp by www.ccl.net (8.8.0/950822.1) id AAA14607; Wed, 9 Oct 1996 00:13:12 -0400 (EDT) Received: from [202.214.38.86] (ppp22.dp.ktarn.or.jp [202.214.38.86]) by kurume.ktarn.or.jp (8.6.12/3.4W2) with SMTP id NAA03236 for ; Wed, 9 Oct 1996 13:03:00 +0900 Date: Wed, 9 Oct 1996 13:03:00 +0900 Message-Id: <199610090403.NAA03236@kurume.ktarn.or.jp> To: CHEMISTRY@www.ccl.net From: SGV00422@niftyserve.or.jp (Masanobu Chinami) X-Sender: tatsuru@mbox.ktarn.or.jp (Unverified) Subject: Amber/OS MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) Dear Sir: We would like use Amber with OS: SOLARIS2.5(SUN) instead of SGI or IBM. Is there any version for the OS? Please give information about that. Thank you. Dep. of Virology. Kurume University School of Medicine Masanobu Chinami, MD, PhD From ccl@www.ccl.net Wed Oct 9 08:13:41 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.0/950822.1) id HAA02085; Wed, 9 Oct 1996 07:44:47 -0400 (EDT) Received: from smaug.physics.mun.ca for uli@smaug.physics.mun.ca by bedrock.ccl.net (8.8.0/950822.1) id HAA00653; Wed, 9 Oct 1996 07:44:45 -0400 (EDT) Received: by smaug.physics.mun.ca (940816.SGI.8.6.9/911001.SGI) id JAA01580; Wed, 9 Oct 1996 09:14:33 -0230 Date: Wed, 9 Oct 1996 09:14:33 -0230 (NDT) From: Uli Salzner To: ccl Subject: Dear Sirs Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear fellow netters, this time I'll do it!! A couple of times during the last half year or so, people posting questions addressed the list as Dear Sirs and the like. Get real guys: A S C I E N T I S T C A N B E A W O M A N !!!!!! I assume (since I am an optimist) that the phrase was used without any bad intentions and that it simply did not occur to my male collegue that some women might read this and feel like living in the 19th century. This is the reason why I choose to bring it the attention to everybody after swallowing my pride the last couple times. Cheers, Dr. Ulrike Salzner Department of Chemistry Memorial University of Newfoundland St. Johns, NF A1B 2N5 Canada Tel.: (709) 737-2151 Email:uli@smaug.physics.mun.ca From ccl@www.ccl.net Wed Oct 9 10:13:47 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.0/950822.1) id JAA04082; Wed, 9 Oct 1996 09:53:42 -0400 (EDT) Received: from www.hyper.com for polowin@hyper.hyper.com by bedrock.ccl.net (8.8.0/950822.1) id JAA02847; Wed, 9 Oct 1996 09:53:35 -0400 (EDT) Received: from hyper.hyper.com (hyper.hyper.com [206.51.24.9]) by www.hyper.com (8.6.12/8.6.12) with SMTP id JAA11518 for <@www.hyper.com:chemistry@ccl.net>; Wed, 9 Oct 1996 09:54:25 -0400 Received: by hyper.hyper.com (920330.SGI/920502.SGI) for @www.hyper.com:chemistry@ccl.net id AA15668; Wed, 9 Oct 96 09:54:23 -0400 Date: Wed, 9 Oct 96 09:54:23 -0400 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9610091354.AA15668@hyper.hyper.com> To: chemistry@ccl.net (Computational Chemistry) Subject: Re: Gaussian cube visualization The CUBE data from a Gaussian calculation can be imported to HyperChem for SGI and displayed as 3D isosurfaces; the HyperChem package includes the necessary utility. A 30-day free demo license for HyperChem for SGI is available. The SGI demo is available for downloading by ftp from www.ccl.net, in the directory /pub/chemistry/software/SGI/HyperChem-demo . Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com WWW: http://www.hyper.com/ From ccl@www.ccl.net Wed Oct 9 10:13:53 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.0/950822.1) id JAA03977; Wed, 9 Oct 1996 09:30:50 -0400 (EDT) Received: from kodakr.kodak.com for lrbu00@xd88.kodak.com by bedrock.ccl.net (8.8.0/950822.1) id JAA02166; Wed, 9 Oct 1996 09:30:45 -0400 (EDT) From: Received: from euler.kodak.com by kodakr.kodak.com with SMTP id AA00436 (5.67b/IDA-1.5 for <@kodakr.kodak.com:chemistry@ccl.net>); Wed, 9 Oct 1996 09:30:00 -0400 Received: from xd88.kodak.com by euler.kodak.com via SMTP (940816.SGI.8.6.9/940406.SGI) id JAA01601; Wed, 9 Oct 1996 09:30:14 -0400 Received: by xd88.kodak.com (AIX 3.2/UCB 5.64/4.03) id AA18610; Wed, 9 Oct 1996 09:30:14 -0400 Date: Wed, 9 Oct 1996 09:30:14 -0400 Message-Id: <9610090930.ZM15024@xd88.kodak.com> X-Mailer: Z-Mail (3.0.0 15dec93) To: chemistry@ccl.net Cc: mckelvey@kodakr.kodak.com Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Netters: Two questions: 1) Does anyone know of a reference to Hartree-Fock calculations for atoms and the various types of ions that can be generated for the respective atoms? I would like to compare IP's and EA's from this approach to those found in Charlotte Moores' tables. 2) A subtle point I think I do not understand... but I think the answer is no. If one has a converged ROHF open-shell energy, wave function, density, etc, can one use a gradient code for UHF to get accurate gradients? Again I think not.. but I would appreciate any comments. Thanks! 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 -- From ccl@www.ccl.net Wed Oct 9 12:13:46 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.0/950822.1) id LAA05346; Wed, 9 Oct 1996 11:58:46 -0400 (EDT) Received: from scripps.edu for rickr@scripps.edu by bedrock.ccl.net (8.8.0/950822.1) id LAA06235; Wed, 9 Oct 1996 11:58:43 -0400 (EDT) Received: from aries.scripps.edu by scripps.edu (5.61/1.34) id AA22504; Wed, 9 Oct 96 08:58:39 -0700 Received: by aries.Scripps.EDU (4.1/SMI-4.1) id AA15250; Wed, 9 Oct 96 08:58:31 PDT Date: Wed, 9 Oct 96 08:58:31 PDT From: rickr@scripps.edu (Rick Ross) Message-Id: <9610091558.AA15250@aries.Scripps.EDU> To: chemistry@ccl.net Subject: Industrial Comp. Chem. Symp. Final Call for Papers - Deadline October 25, 1996 Industrial Applications of Computational Chemistry 4 Days of Oral Presentations, a Panel Discussion, and a Poster Session are Scheduled. 1997 Spring National American Chemical Society Meeting Computers in Chemistry Division April 13-18, 1997 San Francisco, California Papers sought in all areas including applications such as catalysis, chemicals, coatings, engineering and/or theoretical chemical aspects of process design and modeling, glass, lubricants, petroleum, polymers, and other materials-orientated areas. Please send abstract on official ACS form to: Dr. Anne M. Chaka, The Lubrizol Corporation, 29400 Lakeland Boulevard, Wickliffe, OH 44092-2298; email: chaka@lubrizol.com. or Dr. Richard B. Ross, PPG Industries, P.O. Box 9, Allison Park, PA 15101; Voice: 412-492-5359; email: rbross@ppg.com. Abstracts due on official ACS forms no later than OCTOBER 25, 1996. From ccl@www.ccl.net Wed Oct 9 12:13:54 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.0/950822.1) id MAA05513; Wed, 9 Oct 1996 12:11:35 -0400 (EDT) Received: from gatekeeper.eastman.com for bewilson@eastman.com by bedrock.ccl.net (8.8.0/950822.1) id MAA06538; Wed, 9 Oct 1996 12:11:32 -0400 (EDT) Received: by gatekeeper.eastman.com; id MAA07124; Wed, 9 Oct 1996 12:12:01 -0400 Received: from emngw1.eastman.com(164.89.254.2) by gatekeeper.eastman.com via smap (g3.0.1) id xma007105; Wed, 9 Oct 96 12:11:35 -0400 Received: from ntb150.kpt.emn.com by eastman.com with SMTP id AA41894 (5.67b/IDA-1.5 for ); Wed, 9 Oct 1996 11:48:15 -0400 Received: by ntb150.kpt.emn.com with SMTP (Microsoft Exchange Server Internet Mail Connector Version 4.0.993.5) id <01BBB5D7.7CCCC010@ntb150.kpt.emn.com>; Wed, 9 Oct 1996 11:46:19 -0400 Message-Id: From: "Wilson, Bruce" To: "'chemistry@ccl.net'" Subject: Summary, unusual diffusion results in graphite Date: Wed, 9 Oct 1996 11:46:18 -0400 X-Mailer: Microsoft Exchange Server Internet Mail Connector Version 4.0.993.5 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit I note that I never did send in the summary of the responses to my questions on high temperature dynamics and diffusion in graphite. The question dealt with why we were getting gasses with permeabilities through graphite and asbestos that were in inverse order of size (largest molecules permeating most rapidly). I had thought there was a chemical effect. As it turns out, Bruce Luxon (bruce@nmr.utmb.edu), from the University of Texas provided the critical clue. Think "size exclusion chromatography". The smaller molecules are coming out more slowly because they are small enough to explore all of the microcracks and shafts in the graphitic and asbestos structures. In essence, they have a considerably higher pathlength to traverse than the larger molecules. ======================================= Bruce E. Wilson Eastman Chemical Company; Kingsport, TN (bewilson@eastman.com) http://www.eastman.com Voice: (423) 229-8886 FAX (423) 229-6114 The most difficult question for a theoretician to answer is "Who cares?" From Jonathan.Ard@oberlin.edu Wed Oct 9 16:13:45 1996 Received: from alpha.cc.oberlin.edu for Jonathan.Ard@oberlin.edu by www.ccl.net (8.8.0/950822.1) id QAA10776; Wed, 9 Oct 1996 16:05:20 -0400 (EDT) From: Received: from OBERLIN.EDU by OBERLIN.EDU (PMDF V5.0-7 #16946) id <01IAG10PZMK0012P40@OBERLIN.EDU> for chemistry@www.ccl.net; Wed, 09 Oct 1996 16:05:21 -0400 (EDT) Date: Wed, 09 Oct 1996 16:05:21 -0400 (EDT) To: chemistry@www.ccl.net Message-id: MIME-version: 1.0 Content-type: TEXT/PLAIN; charset=US-ASCII Content-transfer-encoding: 7BIT unsubscribe From ccl@www.ccl.net Wed Oct 9 18:13:53 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.0/950822.1) id SAA11381; Wed, 9 Oct 1996 18:13:10 -0400 (EDT) Received: from bioc1.msi.com for dgregory@msi.com by bedrock.ccl.net (8.8.0/950822.1) id SAA15618; Wed, 9 Oct 1996 18:13:01 -0400 (EDT) Received: from biff.msi.com by bioc1.msi.com (5.64/0.0) id AA08388; Wed, 9 Oct 96 15:12:32 -0700 Received: from [146.202.16.11] by biff.biosym.com (4.1/SMI-4.1) id AA13192; Wed, 9 Oct 96 15:12:28 PDT X-Sender: dgregory@146.202.0.225 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 9 Oct 1996 15:13:52 -0700 To: chemistry@ccl.net (Comp. Chem. List) From: dgregory@msi.com (Don Gregory) Subject: Re:Questions about Cerius2, Quanta, InsightII On Oct.9, Jeffery Nauss wrote: "> ...whom should I call about Cerius2, Quanta, and InsightII? I have some >questions about the future of the programs and how our department should deal >with it. Part of the whole merger process, was to spend quite a lot of time reviewing the technology overlap, and analyzing the capabilites of all the packages/modules, etc so as to determine the best way to go forward, not only to simplify our lives, but also to ensure that our customers were not left in the cold with respect to the scientific tools they were finding successful. Our sales force can relate the results of those analyses, and so I'd contact them with questions. If anyone would like any additional detail, or technical discussion on some of those analyses, they could contact the relevant product manager e.g. myself. In general, finding out who the right sales person is, or who the appropriate prod.mgr. is, can be done by reviewing our web pages. Hope this helps! Don Gregory Dr. Don Gregory (dgregory@msi.com) Molecular Simulations Inc. 9685 Scranton Rd. San Diego, CA 92121 (619) 546-5331 http://www.msi.com