From chemistry-request@ccl.net Mon Aug 4 08:40:54 2003 Received: from vimg1.rdg.ac.uk (vimg1.rdg.ac.uk [134.225.1.81]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h74CerNG013133 for ; Mon, 4 Aug 2003 08:40:54 -0400 Received: from vimp1.rdg.ac.uk ([134.225.16.90]) by vimg1 (Exim: gateway) with esmtp id 19jee1-00074r-00 for chemistry[at]ccl.net; Mon, 04 Aug 2003 13:40:57 +0100 Received: from vimh1.rdg.ac.uk ([134.225.16.83]) by vimp1.rdg.ac.uk (Exim: virusscanner) with esmtp id 19jedv-0003aA-00 for chemistry[at]ccl.net; Mon, 04 Aug 2003 13:40:51 +0100 Received: from scpc12.rdg.ac.uk ([134.225.169.12]) by vimh1.rdg.ac.uk (Exim: host) with esmtp id 19jedv-0004sr-00 for chemistry[at]ccl.net; Mon, 04 Aug 2003 13:40:51 +0100 Date: Mon, 4 Aug 2003 13:41:08 +0100 (BST) From: "M.T.Storr" X-X-Sender: marks@scpc12 To: chemistry[at]ccl.net Subject: CCL: g03 Error Message Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Scanner: exiscan *19jedv-0003aA-00*2e/YMu.0FcM* (The University of Reading) Hi, I am trying to run a g03 calculation and keep getting the following error message. of initial guess= 2.0000 NB too large for integers on this machine. Error termination via Lnk1e in /prod/codes/castep/gaussian/g03/l508.exe at Fri Aug 1 22:55:04 2003. Job cpu time: 0 days 8 hours 14 minutes 31.8 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 1 Scr= 1 I was wondering if anyone had come across this error before and if so could you please explain the rpoblem. Many Thanks Mark ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Dr. Mark T. Storr School of Chemistry University of Reading PO Box 224 Whiteknights Reading Berkshire RG6 6AD E-mail: M.T.Storr[at]reading.ac.uk Tel: +44 (0)118 9875123 Ext. 7415 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From chemistry-request@ccl.net Mon Aug 4 06:07:14 2003 Received: from mozart.is.nottingham.ac.uk (mozart.is.nottingham.ac.uk [128.243.40.93]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h74A7DNG009799 for >ccl.net>; Mon, 4 Aug 2003 06:07:13 -0400 Received: from ccw0m1.ccc.nottingham.ac.uk ([128.243.220.65] helo=ccw0m1.nottingham.ac.uk) by mozart.is.nottingham.ac.uk with esmtp (Exim 3.36 #2) id 19jcFZ-00068u-00 for chemistry<>ccl.net; Mon, 04 Aug 2003 11:07:33 +0100 Received: from Gwweb1-MTA by ccw0m1.nottingham.ac.uk with Novell_GroupWise; Mon, 04 Aug 2003 11:07:01 +0100 Message-Id: >ccw0m1.nottingham.ac.uk> X-Mailer: Novell GroupWise Internet Agent 6.0.3 Date: Mon, 04 Aug 2003 11:06:46 +0100 From: "Donald Folami" >nottingham.ac.uk> To: >ccl.net> Subject: Waterbox generation in CHARMM Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Disposition: inline X-MailScanner-Information: Please contact staff-it-helpline<>nottingham.ac.uk for more information X-MailScanner: Found to be clean Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id h74A7ENG009804 I'm new to CHARMM, so pls indulge me. I have a few TIP3 water CRD files and I'm trying to generate a box (66x44x62angstroms)with periodic boundary conditions. Can anyone pls help me with the scripting this might involve? Thank you so very much for your time, Donald Folami. ___________________________________________________ Donald O. Folami Computational Modelling and Informatics Group Institute of Pharmaceutical Sciences University of Nottingham University Park Nottingham NG7 2RD UK. Email: paxdof<>nottingham.ac.uk Tel: +44 (0)115 8664272 Mobile: +44 (0)7904 459566 From chemistry-request@ccl.net Sun Aug 3 22:34:13 2003 Received: from mail.cybermesa.com (mail.cybermesa.com [198.59.109.2]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h742YCNG031953 for >ccl.net>; Sun, 3 Aug 2003 22:34:12 -0400 Received: from dave (qwest45-dsl3.cybermesa.com [216.84.163.45]) by mail.cybermesa.com (8.11.6/8.11.6) with SMTP id h742Y9T26666 for >ccl.net>; Sun, 3 Aug 2003 20:34:13 -0600 (MDT) From: "David Miller" >sageinformatics.com> To: >ccl.net> Subject: Free software: ChemTK Lite Date: Sun, 3 Aug 2003 20:36:00 -0600 Message-ID: >sageinformatics.com> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2911.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2919.6600 ChemTK Lite is a free Windows toolkit providing chemists the ability to visualize, organize, query, and analyze chemical screening data. Derived from ChemTK version 2.6, which now features MCS generation, ChemTK Lite offers all of the functionality of the fully licensed product, but is intended for data sets of 5000 molecules or less. Features include: - Visualization of SD files - Organization of data by common scaffold - Calculation of molecular descriptors - Generation of predictive QSAR models - Querying by substructure and/or property - Generation of R tables - Analysis of data by similarity and diversity - Calculation of maximum common substructures (MCSs) - Filtering and virtual screening of external files Visit http://www.sageinformatics.com/lite/ to download the product and to obtain full documentation and release notes. Administrative privileges are not required for installation. Best Regards, David W. Miller, Ph.D. Sage Informatics LLC dmiller<>sageinformatics.com From chemistry-request@ccl.net Mon Aug 4 11:21:10 2003 Received: from sandmail01.sd.accelrys.com (fw1.sd.accelrys.com [209.120.169.30]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h74FL9NG021484 for ; Mon, 4 Aug 2003 11:21:10 -0400 Expiry-Date: Fri, 31 Oct 2003 -1:-1:-1 +0000 To: CHEMISTRY*at*ccl.net Cc: Elizabethc*at*accelrys.com Subject: Accelrys Customer Training Workshops for October MIME-Version: 1.0 X-Mailer: Lotus Notes Release 6.0.1CF1 March 04, 2003 Reply-To: Elizabeth Crookenden Message-ID: From: Jeff Nauss Date: Mon, 4 Aug 2003 08:21:12 -0700 X-MIMETrack: Serialize by Router on sandmail01/Server/Accelrys(Release 6.0.2CF1|June 9, 2003) at 08/04/2003 08:21:14, Serialize complete at 08/04/2003 08:21:14 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from base64 to 8bit by server.ccl.net id h74FLANG021485 Accelrys Inc. are holding the following training workshops at locations in the US and Europe during October 2003. These events are designed to help you get more value from your Accelrys software, helping you to better accomplish your research goals. Costs are $600 per day for commercial, $520 per day for government and $380 per day for academic plus Taxes as appropriate. 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Nauss, Ph.D. Manager, Discovery Studio Training Accelrys Inc. 9685 Scranton Road San Diego, CA 92121-3752 Phone: 858-799-5555 Fax: 858-799-5100 E-mail: jnauss*at*accelrys.com http://www.accelrys.com/training From chemistry-request@ccl.net Mon Aug 4 13:56:10 2003 Received: from balan.ap.univie.ac.at (balan.ap.univie.ac.at [131.130.11.51]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h74Hu9NG026466 for ; Mon, 4 Aug 2003 13:56:10 -0400 Received: (from maz@localhost) by balan.ap.univie.ac.at (8.12.8/8.11.1/0.0.0) id h74HuD2X628913; Mon, 4 Aug 2003 19:56:13 +0200 (CEST) Date: Mon, 4 Aug 2003 19:56:12 +0200 (CEST) From: Rupert Mazzucco To: chemistry*at*ccl.net Subject: photoreaction with g03? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, in an attempt to better understand an optical absorption spectrum we have measured, I'd like to simulate the photodecay of DMPA (2,2-dimethoxy-2-phenylacetophenone, C16O3H16, common photoinitiator for free radical polymerisation) with Gaussian 03. I have no prior experience with Gaussian, other than playing around with it for two weeks and trying some of the examples in this introductory book that comes with it (and I'm not even chemist, but physicist), so I'd be glad for any help. A paper I've found explains the reaction as follows: The molecule in its (singlet) ground state absorbs a photon and goes into an excited singlet state, which decays into a triplet state by "intersystem crossing"; then the C-C bond in the middle of the molecule breaks and leaves two radicals. (Then there is a photoinduced follow-up reaction, but that one is for later.) I want to calculate all the states that occur in that reaction. So (after an initial geometry optimisation, tried different methods which give nearly identical results) I'm using the RCIS method to get singlet and triplet excited states, restricted shell because the ground state is a singlet (right?). I've been advised to use a ** basis set because of the oxygens, and the manual says to use diffuse base functions, so I'm going with 6-31+G(p,d) for now. Then I'll try to locate an excited singlet state that corresponds roughly to the photon energy as well as the triplet state below it, and do a OPT FREQ on them. Does that sound like a good plan so far? There is also the TD method, which seems to serve a similar purpose. Maybe I'll try that later. The manual says that excited state calculations are not very accurate. What accuracy can I expect, how far will energies be off, roughly? Thanks for any input. Best regards, Rupert Mazzucco maz*at*ap.univie.ac.at