From S.M.Green@chem.leeds.ac.uk Thu Oct 9 04:29:28 1997 Received: from chemistry.leeds.ac.uk for S.M.Green@chem.leeds.ac.uk by www.ccl.net (8.8.3/950822.1) id DAA09716; Thu, 9 Oct 1997 03:51:10 -0400 (EDT) Received: from miris7.leeds.ac.uk.chem.leeds.ac.uk (miris7.leeds.ac.uk [129.11.12.23]) by chemistry.leeds.ac.uk (8.6.10/8.6.11) with SMTP id HAA14439; Thu, 9 Oct 1997 07:51:09 GMT Date: Thu, 9 Oct 1997 07:51:09 GMT Message-Id: <199710090751.HAA14439@chemistry.leeds.ac.uk> From: Stuart Green To: wriggers@ks.uiuc.edu, chemistry@www.ccl.net In-reply-to: <199710082134.AA293296492@london.ks.uiuc.edu> (message from Willy Wriggers on Wed, 8 Oct 97 16:35:15 -0500) Subject: Re: CCL:isosurfaces in volumetric data >> Hi, I'm looking for a free implementation (preferably in c) of >> an algorithm that renders isosurfaces of 3D data on a grid. >> One example would be the Marching Cubes algorithm by Lorensen >> and Cline, but any other method that generates triangles and >> corresponding surface normals is welcome, too. To overcome the lack of this type of rendering in Chime and Rasmol, I've coded the marching cubes algorithm to generate coordinates and connections for a surface in PDB format. The surface PDB can then be added to the molecular PDB with selection controlled residue id number. This is all in C and is freely available. Check out the MO and MEP examples at:- http://www.chem.leeds.ac.uk/stuartg/marching/surface.html -- Stuart M. Green S.M.Green@chem.leeds.ac.uk School of Chemistry University of Leeds Tel +44 113 233 6596 Leeds, LS2 9JT, England Fax +44 113 233 6563 From rummey@chemie.uni-wuerzburg.de Thu Oct 9 05:29:29 1997 Received: from wrzx07.rz.uni-wuerzburg.de for rummey@chemie.uni-wuerzburg.de by www.ccl.net (8.8.3/950822.1) id FAA09989; Thu, 9 Oct 1997 05:00:54 -0400 (EDT) Received: from wocx04.chemie.uni-wuerzburg.de (wocx04.chemie.uni-wuerzburg.de [132.187.64.4]) by wrzx07.rz.uni-wuerzburg.de (8.8.5/8.8.5) with SMTP id KAA16861 for ; Thu, 9 Oct 1997 10:59:48 +0200 (MET DST) Received: by wocx04.chemie.uni-wuerzburg.de (931110.SGI/uniwue-C-3.0) id AA02618; Thu, 9 Oct 97 09:55:33 +0100 Date: Thu, 9 Oct 1997 09:55:31 +0100 (MET) From: Christian Rummey To: chemistry@www.ccl.net Subject: frequency output of g94 Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi there, Since I do not have access to commercial programms like gaussview, I'm looking for a free package that can display vectors from the g94 frequency-output. I tried molden, but this one can only display moving atoms and not vectors, wich does not give really clear results. maybe someone can help... thanks a lot CR _________________________________________________________________ / \ | Christian Rummey | | Institut fuer Organische Chemie | | Universitaet Wuerzburg | | Computational Chemistry Group | | | | Am Hubland | email : rummey@chemie.uni-wuerzburg.de | | 97074 Wuerzburg | voice : +49-(0)931-888-4750 | | Germany | fax : +49-(0)931-888-4755 | \_________________________________________________________________/ From chem8@york.ac.uk Thu Oct 9 07:29:29 1997 Received: from lendal.york.ac.uk for chem8@york.ac.uk by www.ccl.net (8.8.3/950822.1) id HAA10512; Thu, 9 Oct 1997 07:24:48 -0400 (EDT) Received: from pump2.york.ac.uk by lendal.york.ac.uk with SMTP (PP); Thu, 9 Oct 1997 12:19:54 +0100 Received: from ebor.york.ac.uk (chem8@ebor.york.ac.uk [144.32.129.242]) by pump2.york.ac.uk (8.8.7/8.8.7) with SMTP id MAA06180 for ; Thu, 9 Oct 1997 12:24:28 +0100 (BST) Date: Thu, 9 Oct 1997 12:24:28 +0100 (BST) From: John Waite To: chemistry@www.ccl.net Subject: Special for Scientists of Greek Origin residing abroad Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII There is a special opportunity for the scientists of Greek origin residing abroad. For details check the URLs: http://www.gsrt.gr http://www.ccl.net/cca/jobs/joblist/mess0216.html or FTP anonymous at 143.233.68.1 under pub/career97/ Dr. John Waite, e-mail:chem8@york.ac.uk * or The National Hellenic Research Foundation,* john@john1.eie.gr Organic and Pharaceutical Chemistry Institute, phone: ++30-1-7238958 (direct) Vas. Konstantinou 48, phone: ++30-1-7247913(secrtry. Mary) Athens 116-35, fax: ++30-1-7247913 Greece or NCRS "Democritos", phone: ++30-1-6513112-5 X219 * c/o Dr. G.Kordas, e-mail john@john.nrcps.ariadne-t.gr Material Science Institute, Aghia Paraskevi, Attikis, Athens 153-10, Greece From schiffer@h1tw0036.hoechst.com Thu Oct 9 08:29:31 1997 Received: from www.hoechst.com for schiffer@h1tw0036.hoechst.com by www.ccl.net (8.8.3/950822.1) id IAA10635; Thu, 9 Oct 1997 08:04:44 -0400 (EDT) Received: by www.hoechst.com id OAA00801; Thu, 9 Oct 1997 14:04:47 +0200 Received: from unknown(134.81.76.36) by www id sma000793; Thu Oct 9 14:04:39 1997 Received: from h1tw0024 by h1tw0036 via SMTP (940816.SGI.8.6.9/940406.SGI.AUTO) id OAA01248; Thu, 9 Oct 1997 14:01:42 +0200 Message-ID: <343CC7A5.446B@h1tw0036.hoechst.com> Date: Thu, 09 Oct 1997 14:01:41 +0200 From: "Dr. Heinz Schiffer" Organization: Hoechst Research & Technology X-Mailer: Mozilla 2.0 (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: Merethe.Sjovoll@hre.hydro.com CC: Computational Chemistry List Subject: Re: Dispersion and DFT References: <9710090739.ZM49@fskru5.hre.hydro.com> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Merethe Sjovoll wrote: > > Dear Heinz, > > I wondered if you would bother to give me the references to the papers by > Becke, Pulay and Sprik who are dealing with dispersion and DFT. The references > must have passed me by when mailed to the list. > > Best regards > > Merethe > Hi Merethe, here the list of the desired references. Because I think they are of general interesst, I send it also to the list : Robert A. Harris On a density functional theory of van der Waals forces Chem. Phys. Lett. 33(3) (1975) 495-498 J. Harris Simplified method for calculating the energy of weakly interacting fragments Phys. Rev. B, 31(4) (1985) 1770-1779 Sandor Kristyan, Peter Pulay Can (semi)local density functional theory account for the London dispersion forces ? Chem. Phys. Lett. 229 (1994) 175-180 Jose M. Perez-Jorda, A. D. Becke A density-functional study of van der Waals forces: rare gas diatomics Chem. Phys. Lett. 233 (1995) 134-137 B. I. Lundqvist, Y. Andersson, H. Shao, S. Chan, D. C. Langreth Density functional theory including van der Waals Forces Int. J. Quantum Chem. 56 (1995) 247-255 S. J. A. van Gisbergen, J. G. Snijders, E. J. Baerends A density functional theory study of frequency-dependent polarizabilities and Van der Waals dispersion coefficients for polyatomic molecules J. Chem. Phys. 103(21) (1995) 9347-9354 Y. Andersson, D. C. Langreth, B. I. Lundqvist van der Waals Interactions in Density-Functional Theory Phys. Rev. Lett. 76(1) (1996) 102-105 Y. Andersson, E. Hult, D. C. Langreth, B. I. Lundqvist van der Waals Density Functional for Atoms and Surfaces in : Springer Series in Solid-State Sciences, Vol. 121, Elementary Processes in Excitations and Reactions on Solid Surfaces, Eds.: A. Okiji, H. Kasai, K. Makoshi, Springer Verlag, 1996, pp. 52-55 John F. Dobson, Bradley P. Dinte Constraint Satisfaction in Local and Gradient Susceptibility Approximations: Applications to a van der Waals Density Functional Phys. Rev. Lett. 76(11) (1996) 1780-1783 E. K. U. Gross, J. F. Dobson, M. Petersilka Density Functional Theory of Time-Dependent Phenomena, Chapt. 7.3, pp. 155-168 in : Topics in Current Chemistry 181 (1996) 81-172 Erika Hult, Ylva Andersson, Bengt I. Lundqvist, David C. Langreth Density Functional for van der Waals Forces at Surfaces Phys. Rev. Lett. 77(10) (1996) 2029-2032 Evert Jan Meijer, Michiel Sprik A density-functional study of the intermolecular interactions of benzene J. Chem. Phys. 105(19) (1996) 8684-8689 V. P. Osinga, S. J. A. van Gisbergen, J. G. Snijders, E. J. Baerends Density functional results for isotropic and anisotropic multipole polarizabilities and C6, C7, and C8 Van der Waals dispersion coefficients for molecules J. Chem. Phys. 106(12) (1997) 5091-5101 I hope, these references are helpful and clarify some of the discussions about DFT and London dispersion forces. Ciao, Heinz -- Dr. Heinz Schiffer Phone ++49-69-305-2330 Hoechst Research & Technology Fax ++49-69-305-81162 Scientific Computing, G864 Email schiffer@h1tw0036.hoechst.com 65926 Frankfurt am Main Schiffer@CRT.hoechst.com From s.hogg@ic.ac.uk Thu Oct 9 09:29:31 1997 Received: from romeo.ic.ac.uk for s.hogg@ic.ac.uk by www.ccl.net (8.8.3/950822.1) id IAA10875; Thu, 9 Oct 1997 08:53:29 -0400 (EDT) From: Received: from judy.ic.ac.uk [155.198.5.5] by romeo.ic.ac.uk with esmtp (Exim 1.62 #1) id 0xJI5g-0003po-01; Thu, 9 Oct 1997 13:53:20 +0100 Received: from mtcmsa.mt.ic.ac.uk (root@mtcmsag1.mt.ic.ac.uk [155.198.96.22]) by judy.ic.ac.uk (8.7.5/8.7.5) with SMTP id NAA04594 for ; Thu, 9 Oct 1997 13:52:43 +0100 (BST) Received: from mtcse.mt.ic.ac.uk by mtcmsa.mt.ic.ac.uk (5.x/4.1) id AA16212; Thu, 9 Oct 1997 13:52:42 +0100 Message-Id: <25113.9710091252@mtcse.mt.ic.ac.uk> Subject: POV-Ray and solvent-accessible surface To: chemistry@www.ccl.net Date: Thu, 9 Oct 1997 13:52:41 +0100 (BST) X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit I can get POV-Ray to render wonderful images of molecules, as ball and stick, spacefill, stick, etc. and I can produce not-so wonderful pictures of solvent-accesible surfaces. Is there anyway I can produce the solvent-accessible surface in POV-Ray, so I can (for example) render the surface as a 'wavy' surface, and have attached atoms as rendered spheres? -- Simon Hogg Imperial College, London, UK From howardp@syrres.com Thu Oct 9 09:38:42 1997 Received: from apollo.syrres.com for howardp@syrres.com by www.ccl.net (8.8.3/950822.1) id JAA10907; Thu, 9 Oct 1997 09:05:42 -0400 (EDT) Received: from phh-home ([204.168.121.237]) by apollo.syrres.com (Netscape Mail Server v2.0) with SMTP id AAA154; Thu, 9 Oct 1997 09:04:23 -0400 Message-Id: <3.0.32.19971009090302.006bb0e8@syrres.com> X-Sender: howardp@syrres.com X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Thu, 09 Oct 1997 09:03:04 -0400 To: , chemistry@www.ccl.net From: howardp@syrres.com (phil howard) Subject: Re: CCL:Solubility Predictions Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Rami, We have a program that calculates the water solubility of just about any organic chemical with SMILES input. http://esc.syrres.com/~ESC/wskow.htm Phil At 12:56 PM 10/8/97 PST, rami.reddy@gensia.com wrote: >Dear CCLers, > >I am looking for programs which calculate the solubility of small organic >molecules. Any reference is highly appreciated. > > Thanx in advance > M. Rami Reddy > Email: reddy@gensia.com > > >-------This is added Automatically by the Software-------- >-- Original Sender Envelope Address: rami.reddy@gensia.com >-- Original Sender From: Address: rami.reddy@gensia.com >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > Philip H. Howard Syracuse Research Corp. 6225 Running Ridge Road North Syracuse, NY 13212 Phone: 315-452-8417 Fax: 315-452-8440 Email: howardp@syrres.com Website: http://esc.syrres.com From rainer.schork@urz.uni-heidelberg.de Thu Oct 9 10:29:31 1997 Received: from relay.urz.uni-heidelberg.de for rainer.schork@urz.uni-heidelberg.de by www.ccl.net (8.8.3/950822.1) id KAA11229; Thu, 9 Oct 1997 10:19:20 -0400 (EDT) Received: from ix.urz.uni-heidelberg.de (d83@aixterm6.urz.uni-heidelberg.de [129.206.119.46]) by relay.urz.uni-heidelberg.de (8.8.7/8.8.7) with SMTP id QAA15122 for ; Thu, 9 Oct 1997 16:19:13 +0200 (MET DST) Received: from localhost by ix.urz.uni-heidelberg.de (AIX 4.2/UCB 5.64/4.03aixterm4) id AA62194; Thu, 9 Oct 1997 16:19:13 +0200 Date: Thu, 9 Oct 1997 16:19:13 +0200 (METDST) From: Rainer Schork X-Sender: d83@aixterm6.urz.uni-heidelberg.de Reply-To: Rainer Schork To: chemistry@www.ccl.net Subject: G94 problem with CCSD(TQ,FULL) Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello CClers, I have a problem when I try to do a Gaussian94 CCSD calculation with the options TQ and FULL. As long as I only use TQ, everything works fine. But when I combine the two options I get the following message: QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. # CCSD(TQ,FULL)/CC-PVTZ SP ' Can somebody tell me if this an input error, a bug or just a missing feature? thanks a lot, Rainer -___Rainer Schork________________________________________________________- Physikalisch-Chemisches Institut, | Tel. 06221/54-5217 Abt. Theoretische Chemie, | e-mail: INF 253, D-69120 Heidelberg, Germany | Rainer.Schork@urz.uni-heidelberg.de From Sanja.Tomic@EMBL-Heidelberg.de Thu Oct 9 11:29:32 1997 Received: from stork.EMBL-Heidelberg.DE for Sanja.Tomic@EMBL-Heidelberg.de by www.ccl.net (8.8.3/950822.1) id LAA11615; Thu, 9 Oct 1997 11:02:04 -0400 (EDT) Received: from cygnet.embl-heidelberg.de (cygnet.EMBL-Heidelberg.DE [192.54.41.183]) by stork.EMBL-Heidelberg.DE (8.8.4/8.8.4) with ESMTP id RAA22706 for ; Thu, 9 Oct 1997 17:02:05 +0200 (MDT) Received: by cygnet.embl-heidelberg.de (8.7.1) id PAA04388; Thu, 9 Oct 1997 15:02:04 GMT From: "Sanja Tomic" Message-Id: <9710091702.ZM4386@cygnet.EMBL-Heidelberg.DE> Date: Thu, 9 Oct 1997 17:02:03 -0600 X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: chemistry@www.ccl.net Subject: anal in AMBER 4.1 Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii We would like to use anal (AMBER 4.1 package): 'find' option for more than 10 atoms (what is normally not allowed in anal). We know which subroutines should be changed, but do not know how to replace original subprogram with the modified one (to link it to the other routines in the package )... [it is not quite straightforward. Can anybody help us? Thank you! Sanja From william@amber.biology.gatech.edu Tue Oct 7 17:55 EDT 1997 Received: from gatech.gatech.edu for william@amber.biology.gatech.edu by www.ccl.net (8.8.3/950822.1) id RAA29973; Tue, 7 Oct 1997 17:55:42 -0400 (EDT) Received: from amber.gatech.edu (amber.biology.gatech.edu [130.207.66.23]) by gatech.gatech.edu (8.8.5/8.8.5) with SMTP id RAA24164 for ; Tue, 7 Oct 1997 17:56:26 -0400 (EDT) Received: from intron.biology.gatech.edu by amber.gatech.edu (5.x/SMI-SVR4) id AA11152; Tue, 7 Oct 1997 17:37:15 -0400 Received: by intron.biology.gatech.edu (5.x/SMI-SVR4) id AA18005; Tue, 7 Oct 1997 17:53:34 -0400 Date: Tue, 7 Oct 1997 17:53:34 -0400 From: william@amber.biology.gatech.edu (William S. Hayes) Message-Id: <9710072153.AA18005@intron.biology.gatech.edu> To: chemistry-request@www.ccl.net Subject: UPDATED CONF NOTICE: Gene Discovery in silico Nov 6-9 1997 Content-Type: text GEORGIA TECH INTERNATIONAL CONFERENCE IN BIOINFORMATICS GENE DISCOVERY IN SILICO NOVEMBER 6 - 9, 1997 ATLANTA The focus of the conference is on gene identification and prediction of protein function using computer methods. SPONSORS: Georgia Tech College of Science Parker H. Petit Institute for Bioengineering and Bioscience at Georgia Tech SmithKline Beecham Gene Pro, Inc. Glaxo-Wellcome DATES: Early registration ends: October 9, 1997 Conference schedule: Registration opens at 6:00pm on Thursday, November 6, (with the reception at 8:00pm). The program starts 8:00am Friday, November 7 and ends at noon Sunday, November 9. LOCATION: The conference will be held at Renaissance Atlanta Hotel Downtown located near the center of 1996 Olympic development, close to Fox Theatre & Georgia Tech AGENDA: The conference agenda includes plenary talks (50 minutes for each talk and discussion) as well as poster session and round table discussion. WWW page now contain all titles as well as abstracts of the majority of the plenary talks. http://intron.biology.gatech.edu/~william/conference.html --------------------- Evening - Nov 6 Reception Morning - Nov 7 Peer Bork EMBL, Heidelberg & MDC, Berlin, Germany Predicting function from sequence Geoff Barton University of Oxford, Oxford, UK & EBI, Cambridge, UK Treading the benchmark tightrope: Making progress by measuring the accuracy of sequence analysis algorithms Jim Fickett SmithKline Beecham, King of Prussia, PA Analysis of Transcriptional Regulatory Regions Michael Zhang Cold Spring Harbor Lab, Long Island, NY On A New Strategy of Promoter Recognition Afternoon - Nov 7 Pavel Pevzner University of Southern California, Los-Angeles, CA The Twenty Questions Game with Genes Steven Salzberg Johns Hopkins University, Baltimore, MD Decision Trees and Markov Chains for Eukaryotic Gene Finding Steven Henikoff Fred Hutchinson Cancer Research Center, Seattle, WA Blocks-based methods for detecting homology and inferring function Stephen Altschul NCBI/NIH, Bethesda, MD More BLAST for Your Buck Late afternoon - Nov 7 (17:30 - 19:30) Poster Session Morning - Nov 8 Soren Brunak Technical University of Denmark, Copenhagen, Denmark DNA Structure and Sequence Periodicity in Human Promoters Sam Karlin Stanford University, Stanford, CA Codon biases and gene clusters Jean-Michel Claverie Struct & Genetic Information, CNRS, Marseille, France Self-identification of protein coding region in bacterial genomes Mark Borodovsky Georgia Institute of Technology, Atlanta, GA Three steps to complete gene identification in a new bacterial genome with GeneMark^3 Afternoon - Nov 8 Philipp Bucher ISREC, Lausanne, Switzerland Using generalized profiles for functional annotation of genome sequences Michael Gribskov San Diego Supercomputer Center, San Diego, CA Pattern Recognition Tools for Protein Sequences Gary Stormo University of Colorado, Boulder, CO Combining various types of evidence to predict gene structures Eugene Koonin NCBI/NIH, Bethesda, MD A genomic perspective on protein families Late afternoon - Nov 8 (17:30- 19:30) Round table discussion - "Annotating genomes Rapid first pass annotation of large scale sequences" Morning - Nov 9 Terry Gaasterland Argonne National Lab & Univ of Chicago, Chicago, IL Automated Analysis of Whole Genomes: Experiences and Lessons Anthony Kerlavage The Institute for Genomic Research, Rockville, MD Gene Finding and Functional Identification in Prokaryotic and Eukaryotic Genomes Roderic Guigo Inst Municipal d'Investigcio Medica, Barcelona, Spain Integrating multiple evidence to predict and annotate genes in genomic sequences Victor Solovyev Amgen, Inc., Thousand Oaks, CA & Sanger Centre, UK A new version of GeneFinder for analysis of genomic DNA with multiple genes STEERING & PROGRAM COMMITTEE: Mark Borodovsky, Co-Chair, Georgia Tech Soren Brunak Technical University of Denmark Jim Fickett SmithKline Beecham Eugene Koonin, Co-Chair, NCBI/NIH GEORGIA TECH ORGANIZING COMMITTEE: Chair Prof. Mark Borodovsky, School of Biology & Mathematics Advisory board Prof. Leonid Bunimovich, School of Mathematics Prof. Shamkant Navathe, College of Computing Poster session Dr. Alex Lukashin, School of Biology, Publicity William Hayes, School of Biology, william@intron.biology.gatech.edu Registration and general events Laura Olson, Department of Continuing Education, laura.olson@conted.gatech.edu Bonnie Griffin, School of Mathematics griffin@math.gatech.edu We thank Dr. Sorin Istrail and Dr. Ying Xu for help in compiling the e-mail distribution list. POSTER SUBMISSION To apply for participation in a poster session, please send the title and one page abstract of your poster, by October 3, to Dr. Alex Lukashin, by e-mail: lukashin@amber.biology.gatech.edu (preferred method) or by FAX: (404) 894-0519. You may send the abstract earlier. The acceptance of the high quality poster will be confirmed within five days upon submission. REGISTRATION Registration Fee: Early (until October 9) $295, Academic/government - $245 Late: $345, Academic/government - $295 The registration fee includes handout materials and meals provided by Renaissance hotel chefs for the whole conference time. Hotel Reservations: This conference will be held at the Renaissance Atlanta Hotel Downtown. Call Renaissance Atlanta Hotel 404-881-6000 for reservation with Georgia Tech room rate of $99/night by October 3, 1997. Please mention the Bioinformatics/Georgia Tech conference. Travel Discounts: Delta Air Lines offers special fares to attendees of Georgia Tech programs. Certain restrictions may apply. For information and reservations, call 1-800-241-6760 and refer to file U0175 (for domestic flights only). To obtain more information & the registration form, visit the WWW page: http://intron.biology.gatech.edu/~william/conference.html or contact us by e-mail: register@conted.swann.gatech.edu Phone: (404) 894-2400 Fax: (404) 894-8925 From peter@cherwell.com Fri Oct 3 10:42 EDT 1997 Received: from bedrock.ccl.net for peter@cherwell.com by www.ccl.net (8.8.3/950822.1) id KAA09520; Fri, 3 Oct 1997 10:42:42 -0400 (EDT) Received: from congo.cherwell.com for peter@cherwell.com by bedrock.ccl.net (8.8.6/950822.1) id KAA03244; Fri, 3 Oct 1997 10:42:41 -0400 (EDT) Received: from mersey.cherwell.com ([193.82.249.217]) by congo.cherwell.com (Post.Office MTA v3.1.2 release (PO205-101c) ID# 0-0U10L2S100) with SMTP id AAC349 for ; Fri, 3 Oct 1997 15:42:22 +0100 Message-Id: <3.0.1.32.19971003154212.0084c310@cherwell.com> X-Sender: peter@cherwell.com X-Mailer: Windows Eudora Light Version 3.0.1 (32) Date: Fri, 03 Oct 1997 15:42:12 +0100 To: ccl@ccl.net From: Peter Tebbutt Subject: ChemSymphony Lite Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear CCLers, Apologies for the repeat mailing but it appears our ChemSymphony DNS entry is currently non-functional. You can reach ChemSymphony Lite via: http://www.cherwell.com/chemsymphony Peter Tebbutt ----------------------------------------------------------- Peter Tebbutt | e-mail: peter@cherwell.com Development Support | Tel: +44 (0)1865 784812 Cherwell Scientific Publishing| Fax: +44(0)1865 784801 Oxford OX4 4GA, UK | http://www.cherwell.com ----------------------------------------------------------- Check Out ChemSymphony - rated top 1% Java applet by JARS http://www.cherwell.com/chemsymphony ----------------------------------------------------------- From gurp@pml.tno.nl Mon Oct 6 08:49 EDT 1997 Received: from mailgate.pml.tno.nl for gurp@pml.tno.nl by www.ccl.net (8.8.3/950822.1) id IAA21789; Mon, 6 Oct 1997 08:49:29 -0400 (EDT) Received: from mailgate.pml.tno.nl (router,WinSmtp (Win16) V1.06.f.1); Mon, 06 Oct 1997 13:54:17 PDT Received: from pmaxp1.pml.tno.nl by mailgate.pml.tno.nl (134.203.134.3::mail daemon,WinSmtp (Win16) V1.06.f.1); Mon, 06 Oct 1997 13:53:59 PDT Received: by pmaxp1.pml.tno.nl; (5.65v3.2/1.1.8.2/15Aug97-0859AM) id AA05783; Mon, 6 Oct 1997 14:47:25 +0200 Alternate-Recipient: allowed Auto-Forwarded: prohibited Content-Return: allowed Disclose-Recipients: prohibited Conversion: allowed Importance: normal Priority: normal Sensitivity: Company-Confidential Subject: re Ovality From: "R.A. van Gurp" To: chemistry-request@www.ccl.net Message-Id: <971006144723.701@pmaxp1.pml.tno.nl.0> X-Dmw-Body-Names: re Ovality Date: Mon, 6 Oct 97 14:47:24 +0200 X-Mailer: MailWorks 2.0-2 X-MailDaemon: Content-Type: text Dear Dr. Shapiro I am working with the same Ovality definition as described by Bodor et al. Unfortunately I cannot answer your question but I would like to point out that in order to obtain a dimensionless ovality parameter (a ratio of two radii !) Formula 9 in JACS 111:3783 (Bodor et al. , 1989) should be read as O= (S/4*pi) / [(3V/4*pi)^2/3] , which also reproduces table II page 3786 of the same article. With kind regards, Ronald A. van Gurp Prins Maurits Laboratory TNO PO Box 45 2680 AA Rijswijk The Netherlands Email: gurp@pml.tno.nl From bsivkumar@hotmail.com Mon Oct 6 09:55 EDT 1997 Received: from hotmail.com for bsivkumar@hotmail.com by www.ccl.net (8.8.3/950822.1) id JAA06454; Mon, 6 Oct 1997 09:55:10 -0400 (EDT) Received: (qmail 1916 invoked by uid 0); 6 Oct 1997 13:55:27 -0000 Received: from 202.141.54.11 by www.hotmail.com with HTTP; Mon, 06 Oct 1997 06:55:25 PDT Message-ID: <19971006135527.1915.qmail@hotmail.com> X-Originating-IP: [202.141.54.11] From: "Balasubramanian SIVKUMAR" To: CHEMISTRY-REQUEST@www.ccl.net Subject: logP program Date: Mon, 06 Oct 1997 06:55:25 PDT Content-Type: text/plain Dear friends, I am looking for a program that calculates logP. Is any body provide me the softwares. Please. Thanking you, B.Sivakumar, SRF. Chemistry, Bharathidasan University, Tiruchirappalli-24. Tamilnadu. India. e-mail:chem@bdu.ernet.in ______________________________________________________ Get Your Private, Free Email at http://www.hotmail.com From keith.p.madden.1@nd.edu Thu Oct 9 12:29:40 1997 Received: from hertz.rad.nd.edu for keith.p.madden.1@nd.edu by www.ccl.net (8.8.3/950822.1) id MAA12756; Thu, 9 Oct 1997 12:21:09 -0400 (EDT) Received: from platzmann.rad.nd.edu ([129.74.11.81]) by hertz.rad.nd.edu (Post.Office MTA v3.1 release PO203a ID# 0-37058U200L100S0) with SMTP id AAA126 for ; Thu, 9 Oct 1997 11:22:28 +0000 Message-Id: <3.0.1.32.19971009111641.007c3a90@hertz.rad.nd.edu> X-Sender: madden@hertz.rad.nd.edu X-Mailer: Windows Eudora Pro Version 3.0.1 (32) Date: Thu, 09 Oct 1997 11:16:41 -0500 To: CHEMISTRY@www.ccl.net From: "Keith P. Madden" Subject: Re: reaction of hydroxyl with alkanes In-Reply-To: <199710082155.RAA29856@qtp.ufl.edu> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" In response to the query: > >Is anyone familiar with recent (1994-97) theoretical and experimental >studies of hydrogen abstraction from (substituted) alkanes by hydroxyl, >e.g RCH2-H + OH. -> RCH2. + H2O. > A complete collection of kinetic information for the reactions of hydrated electrons, hydroxyl radicals, and hydrogen atoms is available from the Notre Dame Radiation Chemistry Data Center web site at: http://allen.rad.nd.edu The information is current to the end of 1995, and is updated as new data are reported and critically reviewed by our scientific staff. Sincerely, Keith Madden -- Keith P. Madden, Ph.D. Director, Radiation Chemistry Data Center Notre Dame Radiation Laboratory 105B Radiation Research Building University of Notre Dame Notre Dame, IN 46556-0579 U.S.A. voice: (219) 631-7279 internet mail: ndrlrcdc.1@nd.edu RCDC web site: http://allen.rad.nd.edu From wibke@theochem.uni-duesseldorf.de Thu Oct 9 12:32:28 1997 Received: from lithium.theochem.uni-duesseldorf.de for wibke@theochem.uni-duesseldorf.de by www.ccl.net (8.8.3/950822.1) id MAA12584; Thu, 9 Oct 1997 12:11:15 -0400 (EDT) From: Received: from theochem.uni-duesseldorf.de (wibke@borussia.theochem.uni-duesseldorf.de [134.99.82.13]) by lithium.theochem.uni-duesseldorf.de (8.8.3/8.8.3) with ESMTP id SAA07785; Thu, 9 Oct 1997 18:11:13 +0200 (MET DST) Received: (from wibke@localhost) by theochem.uni-duesseldorf.de (8.8.5/8.8.5) id SAA06521; Thu, 9 Oct 1997 18:11:15 +0200 Message-Id: <199710091611.SAA06521@theochem.uni-duesseldorf.de> Subject: G:frequency output of g94 To: CHEMISTRY@www.ccl.net Date: Thu, 9 Oct 1997 18:11:15 +0200 (MET DST) Cc: wibke@lithium.theochem.uni-duesseldorf.de In-Reply-To: from "Christian Rummey" at Oct 9, 97 09:55:31 am Content-Type: text > > > Hi there, > > Since I do not have access to commercial programms like gaussview, I'm > looking for a free package that can display vectors from the g94 > frequency-output. > > I tried molden, but this one can only display moving atoms and not > vectors, wich does not give really clear results. > > maybe someone can help... > > thanks a lot > CR > > Dear Mr. Rummey, there exists a (little, not very comfortable and pretty, but very usefull for your demands) program called "Vibration Modes for Windows" which can display movements and vectors of vibrations for - I think - GAUSSIAN 92 and before and in its own (ASCII) format. As far as I know pictures can also be saved or exported. Unfortunately, to my knowledge it is only available for WINDOWS. You can download it at: ftp://ftp.ccl.net/pub/chemistry/software/MS-WIN3/Vibration_modes_for_Windows/ vibratio.zip Hope that helps! With best regards Wibke Sudholt Institute of Theoretical Chemistry Heinrich-Heine-University Duesseldorf Germany