From katsu@po.yb.cc.yamaguchi-u.ac.jp Thu Jul 25 00:16:14 1996 Received: from apl.yb.cc.yamaguchi-u.ac.jp for katsu@po.yb.cc.yamaguchi-u.ac.jp by www.ccl.net (8.7.5/950822.1) id XAA00987; Wed, 24 Jul 1996 23:24:03 -0400 (EDT) Received: (from katsu@localhost) by apl.yb.cc.yamaguchi-u.ac.jp (8.6.12+2.4W/3.3W yamaguchi-u[96/02/01]) id MAA12470 for chemistry@www.ccl.net; Thu, 25 Jul 1996 12:24:00 +0900 Date: Thu, 25 Jul 1996 12:24:00 +0900 From: tsuyoshi-katsuragi Message-Id: <199607250324.MAA12470@apl.yb.cc.yamaguchi-u.ac.jp> To: chemistry@www.ccl.net Subject: Adrenaline parameter Dear Paul(goulpj@essex.ac.uk); I am trying to calculate molecular dynamics simulation of adrenaline. I got your mail a few weeks ago. And I am interested in your information of adrenaline. I could get atomoic charge using MOPAC6. But I would like to get more information ; structural data, atomic charges caluculated by other softwares, and papers which report MO or MM or MD calculation of adrenaline. If you have these informations, Please send me them. ----------------------------------------------------------- Tsuyoshi Katsuragi E-mail katsu@po.yb.cc.yamaguchi-u.ac.jp ----------------------------------------------------------- From morganti@sc2a.unige.ch Thu Jul 25 04:16:17 1996 Received: from sc2a.unige.ch for morganti@sc2a.unige.ch by www.ccl.net (8.7.5/950822.1) id DAA01669; Thu, 25 Jul 1996 03:19:07 -0400 (EDT) Received: from PCC231A7 (129.194.49.167) by sc2a.unige.ch (PMDF V5.0-5 #10385) id <01I7HGORK2SG0095Y3@sc2a.unige.ch> for chemistry@www.ccl.net; Thu, 25 Jul 1996 09:19:05 +0200 (MET-DST) Date: Thu, 25 Jul 1996 09:19:05 +0200 (MET-DST) Date-warning: Date header was inserted by sc2a.unige.ch From: MORGANTINI Pierre-Yves Subject: 36th IUPAC CONGRESS August 1997 X-Sender: morganti@sc2a.unige.ch To: chemistry@www.ccl.net Message-id: <01I7HGORKISY0095Y3@sc2a.unige.ch> MIME-version: 1.0 X-Mailer: Windows Eudora Light Version 1.5.2 Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7BIT 36th IUPAC CONGRESS Organized by the New Swiss Chemical Society - "FRONTIERS IN CHEMISTRY, NEW PERSPECTIVES FOR THE 2000S" - Geneva, Switzerland, August 17-22, 1997 ____________________________________________________________________________ For more informations, please see our WWW pages at: http://www.unige.ch/sciences/chimie/IUPAC/IUPAC.html ____________________________________________________________________________ - INVITATION - On behalf of the New Swiss Chemical Society and the Organizing Committee, we cordially invite you to participate in the 36th IUPAC Congress to be held in Geneva, Switzerland, during the week Sunday, 17th August-Friday, 22nd August 1997. It is a great honor for us to host this prestigious Congress which was held only once before in Switzerland (Zurich, 1955). The Congress will provide a unique opportunity for academic and industrial chemists from around the world to exchange ideas, expertise and experience on topics related to the theme Frontiers in Chemistry, New Perspectives for the 2000s. The aim of the organizers is to bring together distinguished experts not only to present their work but to discuss the major scientific and technological challenges facing chemistry in the next millennium. The scientific program will consist of plenary lectures and five parallel streams of contributed lectures, each session beginning with a keynote lecture given by an acknowledged expert in the relevant field. In addition, ample time will be available for poster sessions. Geneva situated on the edge of the biggest lake in Europe, surrounded by a scenic countryside, and close to the snow-capped Mont Blanc range, offers many opportunities for excursions and recreation which will appeal to tourists of all ages. We extend a warm invitation to all scientists to participate in this Congress and we look forward to seeing you in Geneva in 1997 ! Professor Jacques Weber Chairman of the Organizing Committee of the 36th IUPAC Congress and Professor Alexander von Zelewsky President of the New Swiss Chemical Society - SCIENTIFIC PROGRAM - The conference program will include Plenary Lectures, Section Keynote Lectures, Invited and Contributed Oral Papers, and Poster Presentations. The Scientific Committee has selected the following interdisciplinary themes that will provide a framework for lectures and discussions: * Advanced Materials * Catalysis and Synthetic Methods * Molecular Properties and Reactions Pathways * Medicinal Chemistry and Combinatory Chemistry * Supramolecular Chemistry and Biomolecular Recognition * Advances in Computational Chemistry * Chemistry and Society These themes will be presented concurrently in five parallel sessions in the traditional fields of Organic Chemistry, Inorganic Chemistry, Physical and Technical Chemistry, Analytical Chemistry and Nanosciences, Chemistry and Biology. - GENERAL INFORMATION - * Date Sunday, August 17 to Friday, August 22, 1997 * Venue Centre International de Conferences de Geneve, 15-17, rue de Varembe, CH-1211 Geneve 20 * Language The official language of the conference will be English. No facilities for translation or interpretation will be available. * Exhibition An exhibition by scientific companies will be held in the Centre International de Conferences de Geneve, Geneva. * Accommodation and Social Events A choice of accommodation at various price categories will be available in Geneva and may be reserved at time of registration. A program form accompanying persons, together with pre-and post-conference tours will be organized. * Visa IUPAC sponsorship implies that entry visas will be granted to all bona fide chemists, provided application is made not less than three months in advance. If a visa is not granted one month before the meeting, the IUPAC Secretariat, c/o Bank Court Chambers 2, 3 Pound Way, Templars Square, Coweley, Oxford OX4 3YF, UK, should be notified without delay by the applicant. * Further information Further information will be sent in the Second Circular which may beobtained by writing to the conference secretariat: IUPAC c/o AKM Congress Service P.O. Box 37 CH-1218 Le Grand-Saconnex / GE, Switzerland Phone: ++41 22 / 761.16.61 Fax: ++41 22 / 761.16.62 - ADDRESSES - * Executive Secretariat 36th IUPAC'97 Prof. Jacques Weber Section de Chimie Universite de Geneve - Sciences II 30, quai E. Ansermet CH-1211 Geneve 4, Suisse Phone: ++41 22 / 702.65.30 Fax: ++41 22 / 702.65.18 E-mail: weber@sc2a.unige.ch * Administration Secretariat 36th IUPAC'97 c/o AKM Congress Service P.O. Box 37 CH-1218 Le Grand-Saconnex Phone: ++41 22 / 761.16.61 Fax: ++41 22 / 761.16.62 - IMPORTANT DATES - * Mailing Second Circular September 15, 1996 * Submission of abstracts February 28, 1997 * Notification of acceptance April 30, 1997 * Deadline early registration May 15, 1997 ____________________________________________________________________________ For more informations, please see our WWW pages at: http://www.unige.ch/sciences/chimie/IUPAC/IUPAC.html ____________________________________________________________________________ ******************************************************************************* * Pierre-Yves Morgantini * Phone (41-22) 702 65 24 (direct) * * Assistant Professor * (41-22) 702 61 11 * * University of Geneva * * * Department of Physical Chemistry * FAX (41-22) 702 65 18 * * 30, quai Ernest Ansermet * * * 1211 GENEVA 4 (Switzerland) * INTERNET morganti@sc2a.unige.ch * ******************************************************************************* From smillefiori@dipchi.unict.it Thu Jul 25 08:16:19 1996 Received: from ns.dipchi.unict.it for smillefiori@dipchi.unict.it by www.ccl.net (8.7.5/950822.1) id HAA02467; Thu, 25 Jul 1996 07:28:16 -0400 (EDT) Received: from millefiori.dipchi.unict.it ([151.97.236.168]) by ns.dipchi.unict.it (post.office MTA v1.9.3 ID# 0-11335) with SMTP id AAA171 for ; Thu, 25 Jul 1996 13:27:43 +0100 X-Sender: smillefiori@dipchi.unict.it X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: "Millefiori Salvatore" Subject: point groups Date: Thu, 25 Jul 1996 13:27:43 +0100 Message-ID: <19960725122743299.AAA171@millefiori.dipchi.unict.it> Hi , does anybody know a free-PC-software for getting the point group of a molecule from an .xyz molecular format file ? Thanks in advance. Andrea. _______________________________________________________________________ Dr. Andrea Giovanni Alparone ________ ___ (c/o Prof. Salvatore Millefiori) \___ \_____/ / Dottorato di Ricerca Scienze Chimiche, \ _/ Univ. di Catania, Italia. \______ CT\ Address: Dipartimento Scienze Chimiche, \___\ Viale A. Doria,6- 95125 CATANIA, ITALIA. Phone: 39-95-330319 (334) E-mail: smillefiori@dipchi.unict.it _______________________________________________________________________ From DAVID@UCONNVM.UCONN.EDU Thu Jul 25 10:16:19 1996 Received: from UConnVM.UConn.Edu for DAVID@UCONNVM.UCONN.EDU by www.ccl.net (8.7.5/950822.1) id KAA03254; Thu, 25 Jul 1996 10:14:57 -0400 (EDT) Received: from UCONNVM.UCONN.EDU by UConnVM.UConn.Edu (IBM VM SMTP V2R2) with BSMTP id 1738; Thu, 25 Jul 96 10:13:57 EDT Received: from UConnVM.UConn.Edu (NJE origin DAVID@UCONNVM) by UCONNVM.UCONN.EDU (LMail V1.2a/1.8a) with BSMTP id 5879; Thu, 25 Jul 1996 10:13:58 -0400 Date: Thu, 25 Jul 96 10:13:05 EDT From: Carl David Subject: Java and entering simple formula in elementary chemistry To: chemistry@www.ccl.net X-Mailer: MailBook 95.01.263 Message-Id: <960725.101356.EDT.DAVID@UConnVM.UConn.Edu> Forgive the non-comuputational chemistry nature of the enclosed. In accomodating the physical chemistry computer assisted testing material to the freshman chemistry environment, I needed to find a scheme for allowing students to enter simple chemical formula. If one argues that computer assisted testing should place the least burden on students (from the point of view of the interface), then it follows that superscripts and subscripts have to be incorporated in a "natural" fashion if at all possible. Therefore, I have written a java applet which one can incorporate in cgi scripts (generating html) which allows students to input chemical formula in approximately natural form. Because I know nothing about human psychology, I wonder if members of this list would be willing to look at this applet, and criticize it, i.e., tell me how to improve it before (I repeat, before) I get locked in and the code is so huge and cumbersome that I have a major task of reprogramming to do. So, if you would be willing to point your java enabled browser at http://www.chem.uconn.edu/~cdavid/cwd3Applet.html you should be able to see the applet, in debug mode, and you should be able to see how it works (or doesn't). Any, and I really mean it, any thoughts about improving how this applet works would be greatly appreciated. In fact, if you could have students try it, I would be most appreciative. If you are interested in the larger project, i.e., computer assisted testing in physical chemistry (and soon freshman chemistry), you can point your browser (no java enabling required) at http://www.sp.uconn.edu/~cdavid/chem263.html where you can enter the system as a guest, and fool around. Thanks in advance, especially for any criticism of the applet. Carl David david@uconnvm.uconn.edu p.s. there is a tilde before cdavid in both URL's (above) which don't print out here on our IBM mainframe. From DAVID@UCONNVM.UCONN.EDU Thu Jul 25 14:16:22 1996 Received: from UConnVM.UConn.Edu for DAVID@UCONNVM.UCONN.EDU by www.ccl.net (8.7.5/950822.1) id NAA04511; Thu, 25 Jul 1996 13:47:33 -0400 (EDT) Received: from UCONNVM.UCONN.EDU by UConnVM.UConn.Edu (IBM VM SMTP V2R2) with BSMTP id 2073; Thu, 25 Jul 96 13:46:34 EDT Received: from UConnVM.UConn.Edu (NJE origin DAVID@UCONNVM) by UCONNVM.UCONN.EDU (LMail V1.2a/1.8a) with BSMTP id 6729; Thu, 25 Jul 1996 13:46:35 -0400 Date: Thu, 25 Jul 96 13:44:24 EDT From: Carl David Subject: java chemical formula entry applet To: chemistry@www.ccl.net X-Mailer: MailBook 95.01.263 Message-Id: <960725.134633.EDT.DAVID@UConnVM.UConn.Edu> thanks for testing the applet. I got so many responses, that it will take a while to reply, but I changed the applet a bit to make it conform to your wishes, and would request (again) testing. Further, you should know that there seems to be something wrong with NetScape 3.0b (5?). Every attempt to use it on this java applet has failed for some reason. Attempts to contact NetScape have been in vain. Again, Thanks, Thanks, Thanks. Carl David david@uconnvm.uconn.edu