From chemistry-request@server.ccl.net Wed Jan 12 02:46:46 2000 Received: from sun0.mpimf-heidelberg.mpg.de (sun0.mpimf-heidelberg.mpg.de [149.217.50.120]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id CAA32525 for ; Wed, 12 Jan 2000 02:46:45 -0500 Received: from [149.217.50.84] (mac40.mpimf-heidelberg.mpg.de [149.217.50.84]) by sun0.mpimf-heidelberg.mpg.de (8.9.3+Sun/8.9.1) with ESMTP id IAA05260; Wed, 12 Jan 2000 08:39:49 +0100 (MET) X-Sender: vkitzing@sun0.MPImF-Heidelberg.mpg.de Message-Id: In-Reply-To: <003201bf5c4d$1ca6e4c0$0d01a8c0@elettra.it> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 12 Jan 2000 08:44:24 +0100 To: "Daniele Spera" From: Eberhard von Kitzing Subject: Re: CCL:K+ channel Cc: Computational Chemistry List Dear Daniele Spera, >is anyone aware of existing PDB (or other format) file about the = >morphological structure of membrane-cell calcium-controlled potassium = >channel with low conductance? Can anyone point me to some references? At the moment I know only about a single structure of a potassium channel. However, it is only a part of the channel. The part responsible for gating is missing: HEADER POTASSIUM CHANNEL 23-JUL-98 1BL8 TITLE POTASSIUM CHANNEL (KCSA) FROM STREPTOMYCES LIVIDANS COMPND MOL_ID: 1; COMPND 2 MOLECULE: POTASSIUM CHANNEL PROTEIN; COMPND 3 CHAIN: A, B, C, D; COMPND 4 FRAGMENT: RESIDUES 1 - 125; COMPND 5 ENGINEERED: YES; COMPND 6 MUTATION: L90C; COMPND 7 BIOLOGICAL_UNIT: HOMOTETRAMER SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES LIVIDANS; SOURCE 3 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 4 EXPRESSION_SYSTEM_STRAIN: XL-1 BLUE; SOURCE 5 EXPRESSION_SYSTEM_PLASMID: PQE60; SOURCE 6 EXPRESSION_SYSTEM_GENE: KCSA KEYWDS POTASSIUM CHANNEL, INTEGRAL MEMBRANE PROTEIN EXPDTA X-RAY DIFFRACTION AUTHOR D.A.DOYLE,J.M.CABRAL,R.A.PFUETZNER,A.KUO,J.M.GULBIS, AUTHOR 2 S.L.COHEN,B.T.CHAIT,R.MACKINNON REVDAT 1 29-JUL-98 1BL8 0 JRNL AUTH D.A.DOYLE,J.M.CABRAL,R.A.PFUETZNER,A.KUO, JRNL AUTH 2 J.M.GULBIS,S.L.COHEN,B.T.CHAIT,R.MACKINNON JRNL TITL THE STRUCTURE OF THE POTASSIUM CHANNEL: MOLECULAR JRNL TITL 2 BASIS OF K+ CONDUCTION AND SELECTIVITY JRNL REF SCIENCE V. 280 69 1998 JRNL REFN ASTM SCIEAS US ISSN 0036-8075 ========================================================== Eberhard von Kitzing Abteilung Zellphysiologie Max-Planck-Institut fuer Medizinische Forschung Jahnstr. 29 D 69120 Heidelberg Tel: +49 6221 486 467 Germany FAX: +49 6221 486 459 email: vkitzing@mpimf-heidelberg.mpg.de WWW: http://sunny.mpimf-heidelberg.mpg.de/people/vkitzing/ From chemistry-request@server.ccl.net Wed Jan 12 06:03:15 2000 Received: from angelos.phc.chalmers.se (angelos.phc.chalmers.se [129.16.97.41]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA00693 for ; Wed, 12 Jan 2000 06:03:14 -0500 Received: from fkrs2.phc.chalmers.se (fkrs2.phc.chalmers.se [129.16.97.48]) by angelos.phc.chalmers.se (8.9.3/8.9.3) with ESMTP id MAA25507 for ; Wed, 12 Jan 2000 12:01:05 +0100 Received: (from svedung@localhost) by fkrs2.phc.chalmers.se (8.8.8/8.8.8) id MAA18537; Wed, 12 Jan 2000 12:01:03 +0100 Date: Wed, 12 Jan 2000 12:00:59 +0100 (MET) From: Harald Svedung To: chemistry@server.ccl.net Subject: UMP2 on coaxial O2 U(r) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, When I scan the total energy over the closest intermolecular atom-atom distance in e.g. coaxial N-N - N-N, I get a nice potential using RMP2. I thought I might get something similar using UMP2/AUG-cc-pVTZ for the axial O-O - O-O interaction. Trying this, I get a well at apr. 2 Angstrom outside which the total energy that is decaying (with some strange jumps at e.g. apr. 4 Angstroms) at least out to 30 Angstrom. For O-O - Ar there is a strangely deep well (erroneously (?)) indicating complex binding at ambient temperatures. Is there some spin-related dificulty, common to theese systems, in the UMP2 method? Are there cut-offs giving the jumps in energy? (Gaussian98) Will a BSSE-correction change the picture dramatically? Atomic charges indicate a long range coloumbic repulsion for the O2-O2 system. Is it physically reasonable to assume that there is a deep energy minima inside a repulsive domain in the coaxial O2-O2 interaction? This is all likely to be much known. Any suggestions are very welcome. :-) /Harald Harald Svedung (Ph.Lic.) phone: +46-31-7722816 Department of Chemistry fax: +46-31-167194 Physical Chemistry home phone: +46-31-240897, +46-709223206 Goeteborg University home e-mail: harald.svedung@svedung.pp.se SE-412 96 Goeteborg, Sweden www.che.chalmers.se/~svedung/ From chemistry-request@server.ccl.net Wed Jan 12 09:07:50 2000 Received: from watsci.uwaterloo.ca (gpli@watsci.uwaterloo.ca [129.97.80.136]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA02245 for ; Wed, 12 Jan 2000 09:07:49 -0500 Received: (from gpli@localhost) by watsci.uwaterloo.ca (8.8.8/8.8.8) id JAA24754 for chemistry@ccl.net; Wed, 12 Jan 2000 09:05:39 -0500 (EST) From: Guang-Ping Li Message-Id: <200001121405.JAA24754@watsci.uwaterloo.ca> Subject: Help-- XMOL program To: chemistry@ccl.net Date: Wed, 12 Jan 2000 09:05:38 -0500 (EST) X-Mailer: ELM [version 2.5 PL0] MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Sir: Have you any idea where we can get the XMOL program which can be used to display and print molecular structures and vibrational normal modes? Please forward the info to gpli@watsci.uwaterloo.ca, thanks. Yours, Guangping Li From chemistry-request@server.ccl.net Wed Jan 12 09:40:45 2000 Received: from analyt471-2.chem.msu.ru (analyt471-2.chem.msu.ru [195.208.209.169]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA02396 for ; Wed, 12 Jan 2000 09:39:52 -0500 Received: from localhost (den@localhost) by analyt471-2.chem.msu.ru (8.9.3/8.8.7) with ESMTP id SAA01708 for ; Wed, 12 Jan 2000 18:35:52 +0300 Date: Wed, 12 Jan 2000 18:35:51 +0300 (MSK) From: "Denis S. Otkidach" X-Sender: den@analyt471-2.chem.msu.ru To: chemistry@ccl.net Subject: CCL:Boron MM parameters In-Reply-To: <38762962.965939B4@chem.chem.rochester.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Fri, 7 Jan 2000, Jerry Perlstein wrote: > Do any of you know of boron parameters for MM2 or MM3? > JERRY Dear Jerry, Unfortunatly, there was only a few works devoted to this area, and they dealt with a relatevely narrow range of boron-containing compounds. A.Tropsha et al. J.Comp.Chem., 1994, v.15(3), 333. C.Gerandi et al. Tetrahedron, 1994, v.50(29), 8815. A.Whiting et al. J.Chem.Soc., Perkin Trans. 2, 1996, 1861. Also we developed CHARMM-based parameter set (Sixth Electronic Computational Chemistry Conference at http://www.chemie.uni-regensburg.de/ECCC6/). Denis. From chemistry-request@server.ccl.net Wed Jan 12 10:58:22 2000 Received: from igor.wag.caltech.edu (igor.wag.caltech.edu [131.215.33.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA02770 for ; Wed, 12 Jan 2000 10:58:22 -0500 Received: from wag.caltech.edu (charter-185-227.caltech.edu [131.215.185.227]) by igor.wag.caltech.edu (8.9.3/8.9.3) with ESMTP id HAA211440; Wed, 12 Jan 2000 07:56:04 -0800 (PST) Sender: rpm@wag.caltech.edu Message-ID: <387C79C7.C063AD52@wag.caltech.edu> Date: Wed, 12 Jan 2000 07:55:35 -0500 From: "Richard P. Muller" X-Mailer: Mozilla 4.7 [en] (X11; I; Linux 2.2.6-15apmac ppc) X-Accept-Language: en MIME-Version: 1.0 To: Guang-Ping Li CC: chemistry@ccl.net Subject: Re: CCL:Help-- XMOL program References: <200001121405.JAA24754@watsci.uwaterloo.ca> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Guang-Ping Li wrote: > > Dear Sir: > > Have you any idea where we can get the XMOL program which > can be used to display and print molecular structures and > vibrational normal modes? > Please forward the info to gpli@watsci.uwaterloo.ca, thanks. > Yours, > Guangping Li You can get xmol at: http://www.msc.edu/msc/docs/xmol/ftp.html A much better solution (IMHO) is XBS, which you can get from the CCL web site: http://www.ccl.net/chemistry/resources/software/X-WINDOW/xbs/index.shtml The reason I prefer XBS is that they distribute the source code, which lets you compile the program on any platform you like, and lets you change the program if you need another feature supported. Rick rpm@wag.caltech.edu From chemistry-request@server.ccl.net Wed Jan 12 12:23:28 2000 Received: from web2906.mail.yahoo.com (web2906.mail.yahoo.com [128.11.68.49]) by server.ccl.net (8.8.7/8.8.7) with SMTP id MAA03137 for ; Wed, 12 Jan 2000 12:23:22 -0500 Received: (qmail 17023 invoked by uid 60001); 12 Jan 2000 17:21:10 -0000 Message-ID: <20000112172110.17022.qmail@web2906.mail.yahoo.com> Received: from [137.248.151.163] by web2906.mail.yahoo.com; Wed, 12 Jan 2000 09:21:10 PST Date: Wed, 12 Jan 2000 09:21:10 -0800 (PST) From: giju Kalathingal Subject: Strongest bond in chemistry? To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear CCLers, Could one of you tell me on the strongest chemical bond? Thanks a lot. Giju ----------------------------- Mr. Giju T. Kalathingal Fachbereich Chemie, Universitaet Marburg Hans-Meerwein-Strasse D-35032 Marburg/Lahn, Germany. e-mail: gijukt@mailer.uni-marburg.de URL: http://staff-www.uni-marburg.de/~kalathin __________________________________________________ Do You Yahoo!? Talk to your friends online with Yahoo! Messenger. http://im.yahoo.com From chemistry-request@server.ccl.net Wed Jan 12 12:47:04 2000 Received: from sg1503.chemie.uni-marburg.de (giju@sg1503.Chemie.Uni-Marburg.DE [137.248.151.215]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA03293 for ; Wed, 12 Jan 2000 12:47:03 -0500 Received: from localhost (giju@localhost) by sg1503.chemie.uni-marburg.de (8.9.3/8.9.2/schn) with ESMTP id SAA02969 for ; Wed, 12 Jan 2000 18:44:47 +0100 (MET) Date: Wed, 12 Jan 2000 18:44:47 +0100 From: Kalathingal Thomas Giju To: chemistry@ccl.net Subject: CCL:Strongest bond in chemistry? In-Reply-To: <387C79C7.C063AD52@wag.caltech.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, Could you please tell me on the strongest chemical bond? Thanks a lot. Giju --------------------------------------------------- Mr. Kalathingal T. Giju Fachbereich Chemie, Universitaet Marburg Hans-Meerwein-Strasse D-35032 Marburg/Lahn, Germany. e-mail: gijukt@mailer.uni-marburg.de URL: http://staff-www.uni-marburg.de/~kalathin From chemistry-request@server.ccl.net Wed Jan 12 13:57:39 2000 Received: from seas.marine.usf.edu (seas.marine.usf.edu [131.247.136.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA03641 for ; Wed, 12 Jan 2000 13:57:39 -0500 Received: from luo.marine.usf.edu (luo.marine.usf.edu [131.247.137.87]) by seas.marine.usf.edu (8.9.1a/8.9.1) with SMTP id NAA23516 for ; Wed, 12 Jan 2000 13:55:25 -0500 (EST) Message-ID: <000d01bf5d2e$c6d6ade0$5789f783@marine.usf.edu> From: "Yu-Ran Luo" To: Subject: Ionic or covalent bonds ? Date: Wed, 12 Jan 2000 13:56:46 -0500 X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2314.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 Giju wrote on 01/12/00: "Could you please tell me on the strongest chemical bond?" ================== Sir, You should understand: Ionic or covalent bonds. If you like to know the covalent bonds I would tell you. Yu-Ran Luo, Ph. D. http://www.molenergetics.com From chemistry-request@server.ccl.net Wed Jan 12 14:01:29 2000 Received: from seas.marine.usf.edu (seas.marine.usf.edu [131.247.136.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA03712 for ; Wed, 12 Jan 2000 14:01:29 -0500 Received: from luo.marine.usf.edu (luo.marine.usf.edu [131.247.137.87]) by seas.marine.usf.edu (8.9.1a/8.9.1) with SMTP id NAA23701 for ; Wed, 12 Jan 2000 13:59:15 -0500 (EST) Message-ID: <001901bf5d2f$4fe1afe0$5789f783@marine.usf.edu> From: "Yu-Ran Luo" To: Subject: Ionic or covalent bonds ? Date: Wed, 12 Jan 2000 14:00:36 -0500 X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2314.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 Giju wrote on 01/12/00: "Could you please tell me on the strongest chemical bond?" ======= Sir, You should understand: Ionic or covalent bonds. If you like to know the covalent bonds I would helo you. Yu-Ran Luo, Ph. D. http://www.molenergetics.com From chemistry-request@server.ccl.net Wed Jan 12 14:09:16 2000 Received: from maul.chem.nd.edu (maul.chem.nd.edu [129.74.72.155]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA03763 for ; Wed, 12 Jan 2000 14:09:15 -0500 Received: from openscience.org (openscience.chem.nd.edu [129.74.72.164]) by maul.chem.nd.edu (8.9.3/8.9.3) with ESMTP id OAA08981 for ; Wed, 12 Jan 2000 14:07:01 -0500 (EST) Received: (from gezelter@localhost) by openscience.org (8.9.3/8.9.3) id OAA15003; Wed, 12 Jan 2000 14:09:11 -0500 (EST) (envelope-from gezelter) From: Dan Gezelter Message-Id: <200001121909.OAA15003@openscience.org> Subject: Announcing Jmol 0.6 To: chemistry@ccl.net Date: Wed, 12 Jan 2000 19:09:11 +0000 (GMT) CC: jmol-list@openscience.org X-Mailer: ELM [version 2.4ME+ PL61 (25)] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit The Jmol development team is pleased to announce the availability of version 0.6 of Jmol. Jmol is a free, Open Source, collaboratively developed visualization and measurement tool for chemical scientists. Users are encouraged to modify the source code it to fit their needs and to contribute their modifications back to the community. Jmol can read files of the following types: * ACES II * ADF - Amsterdam Density Functional * GAMESS * g92 - Gaussian 92 * g94 - Gaussian 94 * g98 - Gaussian 98 * single- and multi-frame XYZ (xmol) * PDB (ATOM and HETATM entries only) * CML (Chemical Markup Language) Jmol has a number of useful features for chemical dynamics: * Jmol can be used to animate the results of simulations that are in the multi-frame XYZ format. * Jmol can be used to measure inter-atomic distances, bond angles, and dihedral angles from atomic coordinates as a simulation progresses. * Jmol can animate the computed normal modes from any of the ab initio quantum chemistry packages mentioned above. * Jmol can display vectors (velocity, dipole, etc.), charges, atomic symbols, or atomic indexes during animation. * Jmol can export high quality images of molecules in a very efficient manner. Jmol can export images of the following types: * GIF (if the displayed image is 8 bit) * JPG * PPM More information and download instructions can be found at the Jmol home page: http://www.openscience.org/jmol --Dan Gezelter *********************************************************************** J. Daniel Gezelter Assistant Professor Director University of Notre Dame The OpenScience Project gezelter.1@nd.edu gezelter@openscience.org http://www.nd.edu/~jgezelte http://www.openscience.org *********************************************************************** From chemistry-request@server.ccl.net Wed Jan 12 04:37:28 2000 Received: from relay.uni-heidelberg.de (relay.uni-heidelberg.de [129.206.100.212]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA00397 for ; Wed, 12 Jan 2000 04:37:27 -0500 Received: from relay.urz.uni-heidelberg.de (relay-eth.urz.uni-heidelberg.de [129.206.100.201]) by relay.uni-heidelberg.de (8.9.3+Sun/8.9.1) with ESMTP id KAA03770 for ; Wed, 12 Jan 2000 10:35:19 +0100 (MET) Received: from mail.urz.uni-heidelberg.de (mail.urz.uni-heidelberg.de [129.206.119.234]) by relay.urz.uni-heidelberg.de (8.8.8/8.8.8) with ESMTP id KAA03282 for ; Wed, 12 Jan 2000 10:34:06 +0100 (MET) Received: from aixterm2.urz.uni-heidelberg.de (ft7@aixterm2.urz.uni-heidelberg.de [129.206.119.42]) by mail.urz.uni-heidelberg.de (8.8.8/8.8.8) with ESMTP id KAA28930 for ; Wed, 12 Jan 2000 10:35:19 +0100 Received: (from ft7@localhost) by aixterm2.urz.uni-heidelberg.de (AIX4.2/UCB 8.7/8.7) id KAA40798; Wed, 12 Jan 2000 10:35:18 +0100 (CET) Date: Wed, 12 Jan 2000 10:35:18 +0100 (CET) From: Rainer Remenyi X-Sender: ft7@aixterm2.urz.uni-heidelberg.de To: chemistry@ccl.net Subject: UV-Vis Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by server.ccl.net id EAA00398 Dear Netters I am interested in simulation of UV-Vis spectroscopy of Cu II complexes, especially including charge transfer bands and extinction coefficients. Which methods/programs are available? Thank you, Rainer Rainer Remenyi AK Comba ACI Universität Heidelberg INF 503 69120 Heidelberg Germany From chemistry-request@server.ccl.net Wed Jan 12 09:53:02 2000 Received: from relay.uni-heidelberg.de (relay.uni-heidelberg.de [129.206.100.212]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA02492 for ; Wed, 12 Jan 2000 09:53:01 -0500 Received: from relay.urz.uni-heidelberg.de (relay-eth.urz.uni-heidelberg.de [129.206.100.201]) by relay.uni-heidelberg.de (8.9.3+Sun/8.9.1) with ESMTP id PAA07027 for ; Wed, 12 Jan 2000 15:50:40 +0100 (MET) Received: from mail.urz.uni-heidelberg.de (mail.urz.uni-heidelberg.de [129.206.119.234]) by relay.urz.uni-heidelberg.de (8.8.8/8.8.8) with ESMTP id PAA24907 for ; Wed, 12 Jan 2000 15:49:36 +0100 (MET) Received: from urz.uni-heidelberg.de (cpu25-akcomba.oci.uni-heidelberg.de [129.206.40.125]) by mail.urz.uni-heidelberg.de (8.8.8/8.8.8) with ESMTP id PAA15424 for ; Wed, 12 Jan 2000 15:50:48 +0100 Message-ID: <387C95B6.D427F00B@urz.uni-heidelberg.de> Date: Wed, 12 Jan 2000 15:54:46 +0100 From: Achim Lienke Organization: Universität Heidelberg X-Mailer: Mozilla 4.05 [en] (WinNT; I) MIME-Version: 1.0 To: chemistry@ccl.net Subject: Cis-Trans Isomers of Coordination Compounds Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hi there, can somebody direct me to both experimental and calculated data about the relative stabilities of cis/trans (or fac/mer) Isomers of Coordination compounds e.g. cis/trans Pt(NH3)2Cl2 or Pt(py)2Cl2 . Thanks in advance Achim Lienke -- Achim Lienke PostDoctoral Research Fellow Anorganisch Chemisches Institut Universität Heidelberg Im Neuenheimer Feld 270 D 69120 Heidelberg Phone: ++ 49 6221 54 86 53 Fax: ++ 49 6221 54 66 17 From chemistry-request@server.ccl.net Wed Jan 12 13:09:16 2000 Received: from judy.ic.ac.uk (judy.ic.ac.uk [155.198.5.28]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA03422 for ; Wed, 12 Jan 2000 13:09:15 -0500 Received: from juliet.ic.ac.uk ([155.198.5.4]) by judy.ic.ac.uk with esmtp (Exim 2.12 #1) id 128SAf-0002Qi-00 for CHEMISTRY@ccl.net; Wed, 12 Jan 2000 18:07:01 +0000 Received: from origin.ch.ic.ac.uk ([155.198.224.252] helo=chcmga.ch.ic.ac.uk) by juliet.ic.ac.uk with esmtp (Exim 2.12 #1) id 128SAa-0002I9-00 for CHEMISTRY@ccl.net; Wed, 12 Jan 2000 18:06:56 +0000 Received: from rzepa.ch.ic.ac.uk ([155.198.224.86]) by chcmga.ch.ic.ac.uk with esmtp (Exim 2.02 #1) id 128SAd-0024AB-00; Wed, 12 Jan 2000 18:07:00 +0000 Mime-Version: 1.0 X-Sender: rzepa@argon.ch.ic.ac.uk Message-Id: In-Reply-To: References: Date: Wed, 12 Jan 2000 18:02:48 +0000 To: CHEMISTRY@ccl.net From: "Rzepa, Henry" Subject: Re: CCL:Strongest bond in chemistry? Content-Type: text/plain; charset="us-ascii" >Dear CCLers, > >Could you please tell me on the strongest chemical bond? > >Thanks a lot. My candidate is H-NN(+), where the NN triple bond is strengthened by protonation. Henry Rzepa. +44 (0)20 7594 5774 (Office) +44 (0)20 7594 5804 (Fax) Dept. Chemistry, Imperial College, London, SW7 2AY, UK. http://www.ch.ic.ac.uk/rzepa/ From chemistry-request@server.ccl.net Wed Jan 12 13:42:40 2000 Received: from toronto.acdlabs.com (toronto.acdlabs.com [207.176.233.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA03559 for ; Wed, 12 Jan 2000 13:42:39 -0500 Received: from gavin (gavin.acdlabs.com [207.176.233.80]) by toronto.acdlabs.com (8.9.0/8.9.0) with SMTP id NAA27373 for ; Wed, 12 Jan 2000 13:40:26 -0500 (EST) Message-ID: <023501bf5d2e$23516980$50e9b0cf@acdlabs.com> From: "Gavin Shear" To: Subject: Advanced Chemistry Development Scientific Scholar of the Year Award Date: Wed, 12 Jan 2000 13:29:10 -0500 MIME-Version: 1.0 Content-Type: text/plain; charset="Windows-1252" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2314.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 Advanced Chemistry Development Scientific Scholar of the Year Award Advanced Chemistry Development proudly announces our Scientific Scholar of the Year Award. In our venture to further support academia we now offer the opportunity to all scientific students to participate in our award system. In order to enter the competition we request that any student from the fields of Chemistry or BioChemistry send us a short report (maximum 5 pages) of a particular research study or lab work that they have been involved with in 1999. This can include synthesis, spectroscopy, analytical measurements, theoretical or method development. The report should be submitted to us in Word RTF format and should include all structure drawings and lab sketches in the document. The one caveat of the competition is that all structures should have been drawn with ACD/ChemSketch, either the Free version available from http://www.acdlabs.com/download/chemsk.html or the commercial version. The first prize winner will win $500 for themselves, a copy of ACD/ChemFolder, an ACD T-shirt and a site licence of Chemsketch for their academic facility. They will also be identified as the Advanced Chemistry Development scholar of the Year, a valuable addition to any resume. The second prize winner will win $250 for themselves, a copy of ChemFolder and an ACD T-shirt The third prize winner will win $100 for themselves, a copy of ChemSketch and an ACD T-shirt. All notable entries and winners will be posted to the ACD website Encourage fellow students and colleagues to participate. Entries should be sent to info@acdlabs.com by February for announcement at the Spring 2000 ACS. Good luck! From chemistry-request@server.ccl.net Wed Jan 12 14:39:58 2000 Received: from mail.rdc1.va.home.com (imail@ha1.rdc1.va.home.com [24.2.32.66]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA03952 for ; Wed, 12 Jan 2000 14:39:58 -0500 Received: from computer2 ([24.0.178.63]) by mail.rdc1.va.home.com (InterMail v4.01.01.00 201-229-111) with SMTP id <20000112193739.MKDQ6199.mail.rdc1.va.home.com@computer2> for ; Wed, 12 Jan 2000 11:37:39 -0800 Message-ID: <00ec01bf5d34$7c975bc0$0201010a@home.local> From: "Bradley A. Smith" To: Subject: xvibs Version 5.0 Date: Wed, 12 Jan 2000 11:37:38 -0800 A new release of xvibs is available. The new version 5.0 adds support = for Gaussian98 and ADF files. It has a new command line and interactive = interface for easier use, and has been completely rewritten in C++ and = Java. Binaries are available for Java, Windows, Linux, and SGI. More information is available at http://members.home.net/yeldar/xvibs. In addition, the features of xvibs have been added to visualizaiton = program JMol (http://www.openscience.org/jmol). The vibrational modes = are processed upon loading an output file, and viewed by simply = selecting the mode in the Vibrate dialog. This provides a much easier = means for viewing vibrational modes. Thanks, Bradley From chemistry-request@server.ccl.net Wed Jan 12 16:46:04 2000 Received: from ccshst04.cs.uoguelph.ca (ccshst04.cs.uoguelph.ca [131.104.96.17]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA04829 for ; Wed, 12 Jan 2000 16:46:04 -0500 Received: from ccshst01 (ccshst01.cs.uoguelph.ca [131.104.96.81]) by ccshst04.cs.uoguelph.ca (8.9.3/8.9.3) with SMTP id QAA08079; Wed, 12 Jan 2000 16:43:35 -0500 (EST) Date: Wed, 12 Jan 2000 16:43:34 -0500 (EST) From: WeiQuan Tian X-Sender: wtian@ccshst01 To: Dan Gezelter cc: chemistry@ccl.net, jmol-list@openscience.org Subject: Re: CCL:Announcing Jmol 0.6 In-Reply-To: <200001121909.OAA15003@openscience.org> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dr. Gezelter: The *.tar.gz and *.zip files in Jmol web page are excutable or source code? If source code, is there any particular requirement for compiler? Thanks for more visualization programs! Wei Quan Tian Univ. of Guelph Canada On Wed, 12 Jan 2000, Dan Gezelter wrote: > The Jmol development team is pleased to announce the availability of > version 0.6 of Jmol. Jmol is a free, Open Source, collaboratively > developed visualization and measurement tool for chemical scientists. > Users are encouraged to modify the source code it to fit their needs > and to contribute their modifications back to the community. > > Jmol can read files of the following types: > > * ACES II > * ADF - Amsterdam Density Functional > * GAMESS > * g92 - Gaussian 92 > * g94 - Gaussian 94 > * g98 - Gaussian 98 > * single- and multi-frame XYZ (xmol) > * PDB (ATOM and HETATM entries only) > * CML (Chemical Markup Language) > > Jmol has a number of useful features for chemical dynamics: > > * Jmol can be used to animate the results of simulations that are in > the multi-frame XYZ format. > * Jmol can be used to measure inter-atomic distances, bond angles, > and dihedral angles from atomic coordinates as a simulation > progresses. > * Jmol can animate the computed normal modes from any of the ab > initio quantum chemistry packages mentioned above. > * Jmol can display vectors (velocity, dipole, etc.), charges, atomic > symbols, or atomic indexes during animation. > * Jmol can export high quality images of molecules in a > very efficient manner. > > Jmol can export images of the following types: > > * GIF (if the displayed image is 8 bit) > * JPG > * PPM > > More information and download instructions can be found at the Jmol > home page: > > http://www.openscience.org/jmol > > > --Dan Gezelter > > *********************************************************************** > J. Daniel Gezelter > Assistant Professor Director > University of Notre Dame The OpenScience Project > > gezelter.1@nd.edu gezelter@openscience.org > http://www.nd.edu/~jgezelte http://www.openscience.org > *********************************************************************** > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > From chemistry-request@server.ccl.net Wed Jan 12 17:32:56 2000 Received: from mail.chemie.fu-berlin.de (root@mail.chemie.fu-berlin.de [160.45.24.23]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA05151 for ; Wed, 12 Jan 2000 17:32:56 -0500 Received: from fu-berlin.de (melchers.dialup.fu-berlin.de[160.45.216.40]) (1040 bytes) by mail.chemie.fu-berlin.de via sendmail with P:esmtp/R:bind_hosts/T:inet_zone_bind_smtp (sender: ) id for ; Wed, 12 Jan 2000 23:30:40 +0100 (CET) (Smail-3.2.0.109) Message-ID: <387CF3CC.3B83AD30@fu-berlin.de> Date: Wed, 12 Jan 2000 22:36:12 +0100 From: Bernd Melchers Organization: Freche =?iso-8859-1?Q?Universit=E4t?= Berlin X-Mailer: Mozilla 4.61 [en] (Win98; U) X-Accept-Language: en MIME-Version: 1.0 To: Guang-Ping Li CC: chemistry@ccl.net Subject: Re: CCL:Help-- XMOL program References: <200001121405.JAA24754@watsci.uwaterloo.ca> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Guang-Ping Li wrote: > > Dear Sir: > > Have you any idea where we can get the XMOL program which > can be used to display and print molecular structures and > vibrational normal modes? xmol is not supported for years now. In ancient times, i requested the authors for ELF-Binaries for IRIX, but they didn't want to compile it anymore. Ciao Bernd Melchers