From chemistry-request@ccl.net Thu May 19 10:43:05 2005 Received: from poster.unibo.it (poster.unibo.it [137.204.24.58]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j4JEgu1w020582 for ; Thu, 19 May 2005 10:42:56 -0400 Received: from localhost (localhost.localdomain [127.0.0.1]) by poster.unibo.it (Postfix) with ESMTP id 9B04465A78 for ; Thu, 19 May 2005 15:03:36 +0200 (CEST) Received: from EXBK02 (unknown [137.204.25.126]) by poster.unibo.it (Postfix) with ESMTP id 2402965B23 for ; Thu, 19 May 2005 15:03:27 +0200 (CEST) Received: from exfe02.personale.dir.unibo.it ([137.204.24.57]) by EXBK02 with Microsoft SMTPSVC(6.0.3790.211); Thu, 19 May 2005 14:39:29 +0200 Received: from paradiso.ciam.unibo.it ([137.204.117.113]) by exfe02.personale.dir.unibo.it over TLS secured channel with Microsoft SMTPSVC(6.0.3790.211); Thu, 19 May 2005 14:39:32 +0200 From: Jukka-Pekka Jalkanen Reply-To: jukkapekka.jalkanen () unibo.it Organization: Dipartimento di Chimica "G. Ciamician", Universita di Bologna To: chemistry () ccl.net Subject: Re: CCL:Tinker input file 2 Date: Thu, 19 May 2005 14:42:56 +0200 User-Agent: KMail/1.5.4 MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Content-Disposition: inline Message-Id: <200505191442.56790.jukkapekka.jalkanen () unibo.it> X-OriginalArrivalTime: 19 May 2005 12:39:32.0244 (UTC) FILETIME=[CE509540:01C55C6F] X-Virus-Scanned: Cineca AppOs 0.86 at poster.unibo.it X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Hi Holly, Have you tried Molden? It can save TINKER xyz files and assign atom types. Molden can open several filetypes, just open the file you already have (pdb, mol2 etc.) and tell Molden to write TINKER xyz file. http://www.cmbi.ru.nl/molden/molden.html I hope this helps, Jukka-Pekka Jalkanen > Dear all CCLers, > > I would like to use free TINKER to calculated molecular dynamics. But the > input file of tinker seems difficult to generate because the int or xyz > file need to be assigned force field atom type first. Can anyone tell me > about the most convenient way to generate the input xyz or int file? Is > there any free program I can use? > > Thank you very much, > > Holly From chemistry-request@ccl.net Thu May 19 09:53:28 2005 Received: from web41907.mail.yahoo.com (web41907.mail.yahoo.com [66.218.93.158]) by server.ccl.net (8.13.1/8.13.1) with SMTP id j4JDrP3N018017 for ; Thu, 19 May 2005 09:53:25 -0400 Received: (qmail 70560 invoked by uid 60001); 19 May 2005 13:53:24 -0000 Comment: DomainKeys? See http://antispam.yahoo.com/domainkeys DomainKey-Signature: a=rsa-sha1; q=dns; c=nofws; s=s1024; d=yahoo.com; b=fYBDeOUMrbmX5nZiRG6apvUDZz9B4ocSpy8Yf9QGZL1IewSiVWfeEYdvXZTrvCvLB5X979FuAtCq6mok8zSBIuXtNI/3nO02SRg0TAZfL43DZZKxTfTO0beSkTdZXcAeL5aV1T12GoiaAj3Uom0NFAamLgX9nR9w1V/hF+NjSRI= ; Message-ID: <20050519135324.70558.qmail /a\ web41907.mail.yahoo.com> Received: from [128.139.226.37] by web41907.mail.yahoo.com via HTTP; Thu, 19 May 2005 06:53:23 PDT Date: Thu, 19 May 2005 06:53:23 -0700 (PDT) From: limor harel Subject: ozone To: ccl MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="0-1135827344-1116510803=:70245" X-Spam-Status: No, score=1.8 required=5.0 tests=DNS_FROM_RFC_ABUSE, DNS_FROM_RFC_POST,HTML_50_60,HTML_MESSAGE autolearn=no version=3.0.3 X-Spam-Level: * X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net --0-1135827344-1116510803=:70245 Content-Type: text/plain; charset=us-ascii Hi all, I would like to get an information about spectroscopy and chemistry of ozone . Thanks, Limor --------------------------------- Do you Yahoo!? Yahoo! Mail - You care about security. So do we. --0-1135827344-1116510803=:70245 Content-Type: text/html; charset=us-ascii
Hi all,
 
I would like to get an information about spectroscopy and chemistry of ozone .
 
Thanks,
 
Limor

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Yahoo! Mail - You care about security. So do we. --0-1135827344-1116510803=:70245-- From chemistry-request@ccl.net Thu May 19 09:02:46 2005 Received: from server.ccl.net (ccl [127.0.0.1]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j4JD2jUu015477 for ; Thu, 19 May 2005 09:02:45 -0400 Received: (from apache@localhost) by server.ccl.net (8.13.1/8.13.1/Submit) id j4JD2jcZ015476 for chemistry () ccl.net; Thu, 19 May 2005 09:02:45 -0400 Date: Thu, 19 May 2005 09:02:45 -0400 Message-Id: <200505191302.j4JD2jcZ015476 () server.ccl.net> X-Authentication-Warning: server.ccl.net: apache set sender to chemistry-request () ccl.net using -f From: "Rich, , Talbot" To: chemistry () ccl.net X-Web-Message-Number: 050519090220-15449 Subject: W:ideal gas heat capacity X-Spam-Status: No, score=-2.8 required=5.0 tests=ALL_TRUSTED autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net "I have been using Chem3D to calculate vibrational frequencies using MOPAC (FORCE THERMO PRECISE) and a PM3 method. The printout gives heat capacity which looks like Cp for propane and Cv for 1,1,1-trifluoropropane. Is there an extra correction that needs to be made when calculating the ideal gas heat capacity of fluorine containing molecules from the vibrational frequencies?" One of our users asked this question, but I am having difficulty in finding him a solution. I thought I would check with the experts on this list for any insights. Thanks, Rich Talbot rtalbot () cambridgesoft.com From chemistry-request@ccl.net Thu May 19 14:01:32 2005 Received: from sungod.ccs.yorku.ca (sungod.ccs.yorku.ca [130.63.236.104]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j4JI1QDP000751 for ; Thu, 19 May 2005 14:01:26 -0400 Received: from lake.chem.yorku.ca (lake.chem.yorku.ca [130.63.133.59]) by sungod.ccs.yorku.ca (8.12.10/8.12.8) with ESMTP id j4JGNb9O008949 for ; Thu, 19 May 2005 12:23:37 -0400 (EDT) Date: Thu, 19 May 2005 12:23:37 -0400 (EDT) From: Rene Fournier X-X-Sender: renef :: lake.chem.yorku.ca To: CHEMISTRY :: ccl.net Subject: CCL:Conf. on Computational Methods, Loutraki, Greece, Oct 21-26 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=ISO-8859-1 Content-Transfer-Encoding: 8BIT X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Dear Colleagues, The International Conference on Computational Methods in Science and Engineering (ICCMSE) will be held in Loutraki, Korinthos, Greece, from 21 to 26 of October 2005. This year the ICCMSE has a strong computational chemistry component as you can see from the partial list of symposia below. If you wish to participate or have any question, feel free to contact one of the symposium organizers. You can register on-line at http://www.uop.gr/~iccmse/ Sincerely, T. E. Simos, Department of Computer Science and Technology, University of Peloponnese G. Maroulis, Department of Chemistry, University of Patras R. Fournier, Department of Chemistry, York University - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Electric (hyper)polarizability: From atoms and molecules to the nonlinear optics of materials. A celebration of David Bishopb s contribution. Organizer: G. Maroulis maroulis :: upatras.gr Electron densities and density functionals Organizer: Ajit Thakkar ajit :: unb.ca Computational Methods for Atomic and Molecular Clusters Organizer: R. Fournier renef :: yorku.ca Open-shell organic molecules. Electric and magnetic properties Organizers: B.Champagne benoit.champagne :: fundp.ac.be and M. Nakano mnaka :: cheng.es.osaka-u.ac.jp Trends and perspectives in Computational Chemistry Organizer: G. Maroulis maroulis :: upatras.gr Computational molecular science: hybrid classical-quantum and force field methods Organizer: P.O. C strand per-olof.aastrand :: chem.ntnu.no Applications of Computational and Mathematical Chemistry: > From structure to biology Organizer: K. Balasubramanian kbala :: ucdavis.edu QSPR and QSAR modeling Organizer: Sonja Nikolic sonja :: irb.hr Electronic Structure Calculations on Embryonic Metallic and Intermetallic Clusters Organizer: C.A. Tsipis tsipis :: chem.auth.gr Theoretical and experimental methods applied to development of new medicines. The arise of new era of drug delivery systems based upon cyclodextrins molecular structure Organizers: Antonio Lino and Carlos Jaime antonio.lino :: uab.es Aspects of Computational Chemistry in Rational Drug Design And Development Organizer: T. Mavromoustakos tmavro :: eie.gr Explicit density functional of the kinetic energy in computer simulations at atomistic level Organizer: T. Wesolowski Tomasz.Wesolowski :: chiphy.unige.ch Quantum Mechanical Calculations for Molecules Organizers: Vitaly Glushkov v_n_glushkov :: yahoo.com and Andreas K. Theophilou theo :: ims.demokritos.gr New algebraic tools in computational chemistry: conceptual and practical advances Organizers: P. Cassam-Chenai cassam :: unice.fr and F. Patras patras :: math.unice.fr Optimizing structures of larger, finite systems Organizer: Michael Springborg mcs :: springborg.pc.uni-sb.de The full list of symposia can be seen at http://www.uop.gr/~iccmse/Sessions_Minisymposia.htm - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - The ICCMSE conference will be held at the Poseidon hotel http://www.greekconference.com/club-hotel/poseidon/index.html which is in a wonderful location, on the outskirts of Loutraki and opposite the historic city of Corinth. There is plenty to do and see in and around Loutraki, see http://www.city-of-loutraki.gr/ From chemistry-request@ccl.net Thu May 19 12:49:04 2005 Received: from spoetnik.kulnet.kuleuven.ac.be (spoetnik.kulnet.kuleuven.ac.be [134.58.240.46]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j4JGmwHL028987 for ; Thu, 19 May 2005 12:48:59 -0400 Received: from localhost (localhost [127.0.0.1]) by spoetnik.kulnet.kuleuven.ac.be (Postfix) with ESMTP id 1285E33EE7 for ; Thu, 19 May 2005 17:43:07 +0200 (CEST) Received: from antonius.kulnet.kuleuven.ac.be (antonius.kulnet.kuleuven.ac.be [134.58.240.73]) by spoetnik.kulnet.kuleuven.ac.be (Postfix) with ESMTP id 6DB6E33EF0 for ; Thu, 19 May 2005 17:43:06 +0200 (CEST) Received: from agr-ccc-splash.biw.kuleuven.be (dhcp-105-184.agr.kuleuven.ac.be [10.33.105.184]) by antonius.kulnet.kuleuven.ac.be (Postfix) with ESMTP id C17CA4C33C for ; Thu, 19 May 2005 17:43:05 +0200 (CEST) Message-Id: <6.2.1.2.2.20050519173852.039a4d70 -()- u0043641.kuleuven.be> X-Mailer: QUALCOMM Windows Eudora Version 6.2.1.2 Date: Thu, 19 May 2005 17:42:57 +0200 To: chemistry -()- ccl.net From: Eric Breynaert Subject: unichem/dgauss outputfile for TcO4- Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1"; format=flowed X-Virus-Scanned: by KULeuven Antivirus Cluster X-Spam-Status: No, score=0.1 required=5.0 tests=FORGED_RCVD_HELO autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id j4JGn4HL029001 Dear all, Could someone with access to unichem/dgauss provide me with the output files of an optimisation and frequency calculation of the pertechnetate anion. The following is an already optimised structure (gaussian03, ub3lyp/lanl2dz) in cartesian coordinates with charge -1, singlet Tc .000000 .000000 .000000 O 1.013637 1.013637 1.013637 O -1.013637 -1.013637 1.013637 O 1.013637 -1.013637 -1.013637 O -1.013637 1.013637 -1.013637 Thanks, Eric -- Eric Breynaert Labo voor Colloodchemie Kasteelpark Arenberg 23 B-3001 Leuven Tel: +3216321457 Fax: +3216321998