From Darren.Andrews@man.ac.uk Mon Jul 22 07:15:40 1996 Received: from nessie.mcc.ac.uk for Darren.Andrews@man.ac.uk by www.ccl.net (8.7.5/950822.1) id GAA14859; Mon, 22 Jul 1996 06:29:44 -0400 (EDT) Received: from [129.11.12.106] (actually 129.11.12.106) by nessie.mcc.ac.uk with SMTP (PP); Mon, 22 Jul 1996 11:29:23 +0100 X-Sender: mbcdpa@130.88.200.20 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 22 Jul 1996 11:33:27 +0100 To: chemistry@www.ccl.net From: Darren.Andrews@man.ac.uk (Darren Andrews) Subject: Orient 3.2g Has anyone succesfully built Anthony Stone's orient3.2g for HP 700's? What options should I use in the Makefile for good performance? Darren Andrews. University of Leeds, School of Chemistry, Leeds. LS2 9JT. England. Darren.Andrews@man.ac.uk PGP: 512/62A971A9 Tel: 0113 233 6469. Fax: 0113 233 6565. From sacjpf@cardiff.ac.uk Mon Jul 22 08:15:40 1996 Received: from stork.cf.ac.uk for sacjpf@cardiff.ac.uk by www.ccl.net (8.7.5/950822.1) id IAA15112; Mon, 22 Jul 1996 08:09:33 -0400 (EDT) Received: from main2s.cf.ac.uk (actually host main2s) by stork.cf.ac.uk with SMTP (PP); Mon, 22 Jul 1996 13:08:28 +0100 Received: from MAIN2S/MAILQUEUE by main2s.cf.ac.uk (Mercury 1.21); 22 Jul 96 13:08:48 GMT Received: from MAILQUEUE by MAIN2S (Mercury 1.21); 22 Jul 96 13:08:37 GMT From: Joel Foreman To: chemistry@www.ccl.net Date: Mon, 22 Jul 1996 13:08:34 GMT Subject: CADPAC pseudopotentials Priority: normal X-mailer: Pegasus Mail for Windows (v2.33) Message-ID: <36242E60932@main2s.cf.ac.uk> Dear CCL, Firstly, does anyone know what pseudopotentials (MPP) CADPAC 6.0 uses as I can find no mention of them in the manual? Secondly, does anyone know if it is possible to include pseudopotentials specifically into CADPAC 6.0 input? For the record I have tried to contact Roger Amos regarding this but received no reply. Joel ----------------------------------------------------------- Joel Foreman University of Wales, Cardiff Cardiff Wales foreman@cf.ac.uk CF1 3TB tel: +44(01222)874950 U.K. fax: +44(01222)874029 ----------------------------------------------------------- From koike@133.144.140.252 Mon Jul 22 09:15:41 1996 Received: from hitiij.hitachi.co.jp for koike@133.144.140.252 by www.ccl.net (8.7.5/950822.1) id IAA15077; Mon, 22 Jul 1996 08:00:40 -0400 (EDT) Received: from hrlgw92.hrl.hitachi.co.jp ([133.144.129.254]) by hitiij.hitachi.co.jp (8.6.12+2.4W/3.4W-hitiij) with ESMTP id UAA26147 for ; Mon, 22 Jul 1996 20:59:43 +0900 Received: from [133.144.132.241] ([133.144.132.241]) by hrlgw92.hrl.hitachi.co.jp (8.7.5+2.6Wbeta6/3.4Wbeta6-HRL) with SMTP id VAA03738 for ; Mon, 22 Jul 1996 21:00:06 +0900 (JST) Date: Mon, 22 Jul 1996 21:00:06 +0900 (JST) Message-Id: <199607221200.VAA03738@hrlgw92.hrl.hitachi.co.jp> To: chemistry@www.ccl.net From: koike@133.144.140.252 (Asako Koike) Subject: lattice Monte Carlo Return-Receipt-To: koike@133.144.140.252 MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8-J13) Dear Netters, I am looking for lattice Monce Carlo program. Though I looked at Monte Carlo Page(http://www.cooper.edu/engineering/chemechem/monte.html), unfortunately I could not find such kind of program. Does anybody know where I can obtain lattice Monce Carlo program ? Of course, free soft-wares are better. Thanks in advance. Asako Koike ************************************************************************* Hitachi, Ltd. Hitachi Research Laboratory 7-1-1, Omika-cho, Hitachi-ishi, Ibaraki, 319-12, Japan Tel : +81 294 52 5111 Fax : +81 294 52 7610 E-mail : koike＠hrl.hitachi.co.jp ************************************************************************* From kneth@serf2.Colorado.EDU Mon Jul 22 12:15:43 1996 Received: from serf2.Colorado.EDU for kneth@serf2.Colorado.EDU by www.ccl.net (8.7.5/950822.1) id LAA16155; Mon, 22 Jul 1996 11:40:34 -0400 (EDT) Received: from localhost by serf2.Colorado.EDU via SMTP (920330.SGI/911001.SGI) for chemistry@www.ccl.net id AA12916; Mon, 22 Jul 96 09:40:31 -0600 Date: Mon, 22 Jul 1996 09:40:22 -0600 (MDT) From: Kenneth Geisshirt To: chemistry@www.ccl.net Subject: lattice MC In-Reply-To: <199607221200.VAA03738@hrlgw92.hrl.hitachi.co.jp> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Mon, 22 Jul 1996, Asako Koike wrote: > Does anybody know where I can obtain lattice Monce Carlo program ? Of > course, free soft-wares are better. Why don't you have a look in the book "Computer Simulation of Liquids" by Allen and Tildesley (Clarendon Press 1987)? They have several MC programs and you can download them from cheme.cornell.edu. There might not be a program which you can use "out of the box" but their code is easily read and you then just have to add the code you need. +-----------------------------------------------------------------+ | Kenneth Geisshirt Ph.D.-student | | Department of Life Sciences and Chemistry, Roskilde University | | Currently at: University of Colorado at Boulder | +-----------------------------------------------------------------+ | E-mail: kneth@fatou.ruc.dk | | Homepage: http://virgil.ruc.dk/~kneth/index.html | +-----------------------------------------------------------------+ | Old chemists don't die - they just reach equilibrium | +-----------------------------------------------------------------+ From topper@cooper.edu Mon Jul 22 12:22:03 1996 Received: from magnum.cooper.edu for topper@cooper.edu by www.ccl.net (8.7.5/950822.1) id MAA16265; Mon, 22 Jul 1996 12:06:04 -0400 (EDT) Received: from zeus.cooper.edu by magnum.cooper.edu with SMTP id AA15489 (5.65c/IDA-1.4.4 for ); Mon, 22 Jul 1996 11:47:52 -0400 Received: by zeus.cooper.edu id AA27062 (5.67b/IDA-1.5); Mon, 22 Jul 1996 11:44:19 -0400 From: TOPPER ROBERT Message-Id: <199607221544.AA27062@zeus.cooper.edu> Subject: MGMS-EC1 - Stochastic Session To: CHEMISTRY@www.ccl.net Date: Mon, 22 Jul 1996 11:44:19 -0400 (EDT) Cc: topper@cooper.edu X-Mailer: ELM [version 2.4 PL24alpha3] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Greetings to all - I would like to encourage those of you who are interested in sharing the latest techniques for complete sampling of energy surfaces in molecular modeling applications to participate in the "Stochastic Methods for Conformational Sampling" session of the Molecular Graphics and Modelling Society's First Electronic Conference, to be held entirely on the Internet / WWW on October 7 - 18, 1996. We already have a number of extremely interesting presentations and papers planned for the session, with contributions focusing on catalysts, biomolecules and clusters. The issue of complete sampling of configuration space affects practioners of the arts of MD, Monte Carlo, Brownian Dynamics, etc. as well as the art of structural determination. All abstracts are due by JULY 31. For further information you may consult the official conference web site at http://bellatrix.pcl.ox.ac.uk/mgms/ or, if you are in the US you may wish to see some local files at the Molecular Monte Carlo Home Page: http://www.cooper.edu/engineering/chemechem/monte.html Please feel free to contact me if you have any questions. Best to all, Robert Topper ************************************************************************ Robert Q. Topper email: topper@cooper.edu Asst. Prof. of Chemistry phone: (212) 353-4378 The Cooper Union FAX: (212) 353-4341 51 Astor Place subway: take the 6 to Astor Place New York, NY 10003 USA or the N/R to 8th St/NYU http://www.cooper.edu/engineering/chemechem/depts_info/topper.html ************************************************************************ Check out the Molecular Monte Carlo home page! http://www.cooper.edu/engineering/chemechem/monte.html ************************************************************************ From owner-chemistry@ccl.net Mon Jul 22 13:15:43 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id NAA16799; Mon, 22 Jul 1996 13:03:45 -0400 (EDT) Received: from SIUCVMB.SIU.EDU for TAPASKAR@SIUCVMB.SIU.EDU by bedrock.ccl.net (8.7.5/950822.1) id NAA14707; Mon, 22 Jul 1996 13:03:44 -0400 (EDT) Message-Id: <199607221703.NAA14707@bedrock.ccl.net> Received: from SIUCVMB.SIU.EDU by SIUCVMB.SIU.EDU (IBM VM SMTP V2R2) with BSMTP id 1693; Mon, 22 Jul 96 12:03:32 CST Date: Mon, 22 Jul 96 11:57:35 CST From: "Tapas Kar" To: chemistry@ccl.net Subject: IP and EA for di and tri-atomic molecules Hi, I am looking for experimental or very high level ab initio data on ionization potential(IP) and electron affinity(EA) for simple diatomic and triatomic systems(both open and closed-shell systems). For example, IP and EA of NH2, SO2, H2S, CH, CN, NO, O2, F2, Cl2 etc. Please send the refs. directly to the following email add. tapaskar@siucvmb.siu.edu Thanks in advance, Tapas Kar From owner-chemistry@ccl.net Mon Jul 22 14:15:42 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id NAA16988; Mon, 22 Jul 1996 13:37:25 -0400 (EDT) Received: from SIUCVMB.SIU.EDU for TAPASKAR@SIUCVMB.SIU.EDU by bedrock.ccl.net (8.7.5/950822.1) id NAA16252; Mon, 22 Jul 1996 13:37:24 -0400 (EDT) Message-Id: <199607221737.NAA16252@bedrock.ccl.net> Received: from SIUCVMB.SIU.EDU by SIUCVMB.SIU.EDU (IBM VM SMTP V2R2) with BSMTP id 1807; Mon, 22 Jul 96 12:37:12 CST Date: Mon, 22 Jul 96 12:31:19 CST From: "Tapas Kar" To: chemistry@ccl.net Subject: CASSCF in MOLCAS for excitrd states HI, Recently we installed MOLCAS program in out RS/6000 system. We are able to veryfy the CASSCF and CASPT2 calculations for ground states. However, we got problem to run CASSCF for excited states such as 3Pi-Pi*, 3n-pi*, 1pi-pi* etc. If anyone out there used MOLCAS program for such calulations please contact me. Thanks Tapas Kar From foton263@central.ntua.gr Mon Jul 22 15:15:43 1996 Received: from achilles.noc.ntua.gr for foton263@central.ntua.gr by www.ccl.net (8.7.5/950822.1) id PAA17837; Mon, 22 Jul 1996 15:15:13 -0400 (EDT) Received: by achilles.noc.ntua.gr via NTUAnet with ESMTP id WAA07626 at Mon, 22 Jul 1996 22:15:12 +0300 (EET DST) Received: by central.ntua.gr with SMTP id WAA19578 at Mon, 22 Jul 1996 22:13:24 +0300 Date: Mon, 22 Jul 1996 22:13:24 +0300 Message-Id: <199607221913.WAA19578@central.ntua.gr> X-Mailer: NCSA Mosaic/2.0.0b4 (Windows x86) X-URL: http://www.ntua.gr From: foton263@central.ntua.gr (foton263) To: chemistry@www.ccl.net Subject: VIII Int. Symp. on Magnesium VIII INTERNATIONAL SYMPOSIUM ON MAGNESIUM International Society for Magnesium Research (SDRM) Heraklion, Crete, Greece October 5-9, 1997 FIRST CIRCULAR Under the auspices of: National Technical University of Athens Ministry of Industry, Energy and Technology of Greece National Organization of Tourism of Greece President: Vice-Presidents: Theophanides T. Anastassopoulou J. Mountokalakis T. Honorary President: Honorary Vice- Presidents: Durlach J. Chhapparwal B. Classen H.G. Halpern M.J. Itokawa Y. National Organizing Committee: Theophanides T., chairman Anastassopoulou J., vice-chairman Mountokalakis T., vice-chairman Kirezoglou G. Adamopoulos G. Kritikos A. Elisaf M.S. Nastos A. Galeas Th. Sarros G. Local Organizing Committee: Theophanides T., chairman Anastassopoulou J, vice-chairman Mountokalakis T., vice-chairman Adamopoulos G. Nastou H. Fotopoulos N. Nastos A. Korbaki V. Peppas V. Kougionas V. Sarros G. International Scientific Board: (as of May 1996) Abdulla M. (Sweden) Leefmans J.A. (Mexico) Alouane I. (Tunisia) Rayssiguier Y. (France) Anastassopoulou J. (Greece) Reyes A.J. (Uruguay) Chhaparwal B. (India) Rijkers G.T. (Netherlands) Cittalini A. (Italy) Ryan M.P. (Ireland) De Leeuw I. (Belgium) Saito N. (Japan) Dhalla S. (Canada) Saris N.E. (Finland) Djurhuus S. (Denmark) Smetana R. (Austria) Escanero J. (Spain) Spatling L. (Germany) Halpern M.J. (Portugal) Stendig -Lindberg G. (Israel) Kiss S. (Hungary) Vink R.. (Australia) Kummerow F. (U.S.A.) Zeana C. (Romania) CORRESPONDENCE ADDRESS Mail to: Prof. Theophilos Theophanides National Technical University Chemical Engineering Department Radiation Chemistry and Biospectroscopy Zografou Campus Zografou 15 780, Athens, Greece Tel: +30-1-772 3133 / +30-1-772 3183, Fax: +30-1-772 3184 e-mail: theophan @ central . ntua . gr INVITATION The organizing Committee cordially invites you to participate in the 8th International Symposium on Magnesium which will be held at the Rinela Beach Hotel, Heraklion, Crete, Greece, on October 5-9, 1997. You will have the opportunity to present your most recent work, attend lectures describing the current state-of-the-art, discuss and exchange ideas with other scientists in a scenic environment by the Mediterranean sea. SCIENTIFIC PROGRAM The scientific program will include invited lectures, voluntary oral presentations, and posters. The abstracts of all contributions will be published in the Book of Abstracts as a supplement to Magnesium Research by John Libbey (England), and will be available at the Registration Desk. Mini symposia for specialized topics could also be organized covering mostly Plenary Lectures SCOPE OF THE SYMPOSIUM The scope of the Symposium is to cover all aspects of Magnesium Research. 1. BASIC SUBJECTS Theoretical Aspects: -Formal theoretical models in Mg Research -Mathematical and non-mathematical modeling Biological Aspects -Mg-drug interactions and molecular design -Mg hydration studies -Mg heating in solution -Mg solubility, solvent effects, anion effects -Mg in health, Mg and sports -Biology -Chemistry (fundamental, bioinorganic, organic, ,analytical) -Physical Chemistry - Pharmacology, Physiology (in vitro, in vivo) -Toxicology -Analytical methods 2. APPLIED TOPICS Agronomical Aspects: -Agricultural processes -Breeding -Food processes (nutrition), cereals Clinical Aspects: - Allergy, Cardiology, Dermatology, Diabetes, Diabetelogy, Endocrinology, Gastroenterology, Hepatology, Immunology, Medicine, Nutrition, Obstetrics, Oncology, Ophtalmology, Pediatrics, Psychiatry, Sports, Surgery. -Mg deficiency in internal medicine (therapeutic uses) -Mg-water-drug interactions -Neurobiology-psychiatry -Metabolism Contributions dealing with mathematical models and aspects including sample size calculations and structural aspects on magnesium salts and the structure of water in the presence of Mg-salts are especially welcome. GENERAL INFORMATION The official language of the Symposium will be English. SOCIAL PROGRAM A social program, including the get together mixer and sight-seeing tours to Crete and other archeological sites in the surroundings, will be arranged for all participants and accompanying guests. There is also possibility to arrange pre- and post-Symposium tours to mainland Greece and to the Greek Islands. Details will be given in the Second Circular. HOW TO COME TO THE SYMPOSIUM The Rinela Beach Hotel is situated 15 km from the airport of Heraklion Crete, Greece. It is located on a sandy beach on the coast of Kokkini Hani with Aegean sea architecture and it reminds the ancient Theatre of Epidaurus. ACCOMMODATION Accommodation will be available at the Rinela Beach Hotel. Prices will include breakfast and half pension and will be given in Second Circular. PRELIMINARY REGISTRATION All those willing to receive the Second Circular are requested to complete the attached preliminary registration form and mail it to us before October 30, 1996. The Second Circular, which will include the call for papers, the list of titles of Invited lectures, details on travelling, social events and the program for accompanying guests, will be released in January 1997. REGISTRATION FEES Full participants: 100.000DRA (1US$=246DRA) Stud+ents: 35.000DRA Accompanying persons: 50.000DRA Registration at the Conference: 125.000 DRA DEADLINES Preliminary Registration: May 31, 1997 (100.00 DRA) Second Circular: January 31, 1997 Submission of Abstracts: May 31, 1997 CORRESPONDENCE ADDRESS Prof. Theophilos Theophanides National Technical University Chemical Engineering Department Radiation Chemistry and Biospectroscopy Zografou Campus Zografou 15 780, Athens, Greece Tel: +30-1-772 3133 / +30-1-772 3183, Fax: +30-1-772 3184 e-mail: theophan@central.ntua.gr ------------------------------------------------------------------------ - National Technical University of Athens Radiation Chemistry & Biospectroscopy Heraklion, Crete, Greece October 5-9, 1997 FIRST CIRCULAR VIII INTERNATIONAL SYMPOSIUM ON MAGNESIUM Heraklion, Crete, Greece October 5-9, 1997 VIII MAGNESIUM INTERNATIONAL SYMPOSIUM PRE - REGISTRATION FORM Surname_______________________First & Middle names_________________ Title: Prof/Dr/Mrs/Mr Mailing Address____________________________________________________ ___________________________________________________________________ Postal Code____________City________________ Country________________ Tel._______________Fax________________ E-mail______________________ I intend to submit a paper Yes( ) No( ) Topic: ________________ I will be probably accompanied by ____person(s) Book me for ____ nights ___________________________________________________________________ Please complete and return this form, before October 31, 1996, if you want to receive the Second Circular. CORRESPONDENCE ADDRESS VIII MAGNESIUM INTERNATIONAL SYMPOSIUM Prof. Theophilos THEOPHANIDES NATIONAL TECHNICAL UNIVERSITY OF ATHENS CHEMICAL ENGINEERING DEPARTMENT Radiation Chemistry & Biospectroscopy, Zografou Campus Zografou 15780, ATHENS, GREECE Tel: +30-1-772 3133 / +30-1-772 3183, Fax: +30-1-772 3184 e-mail: theophan@central.ntua.gr ------------------------------------------------------------------------ - From sals@midway.uchicago.edu Mon Jul 22 16:15:45 1996 Received: from haven.uchicago.edu for sals@midway.uchicago.edu by www.ccl.net (8.7.5/950822.1) id QAA18014; Mon, 22 Jul 1996 16:06:15 -0400 (EDT) Received: from kimbark.uchicago.edu (sals@kimbark.uchicago.edu [128.135.12.52]) by haven.uchicago.edu (8.7.5/8.7.3) with ESMTP id PAA16429 for ; Mon, 22 Jul 1996 15:05:34 -0500 (CDT) Received: (from sals@localhost) by kimbark.uchicago.edu (8.7.1/8.7.2) id PAA19124 for CHEMISTRY@www.ccl.net; Mon, 22 Jul 1996 15:05:34 -0500 (CDT) Date: Mon, 22 Jul 96 15:05:33 CDT From: Fred Salsbury To: CHEMISTRY@www.ccl.net Subject: Hartree-Fock Electron Densities Message-ID: Hello, This is probably a FAQ, but i'm looking for a shareware/freeware/ free licensed program to calculate Hartree-Fock electron densities. The purpose is to take these densities and their gradients and use them in trial functionals - this is a treatment similar to Becke's but for magnetic responses. I've attempted to get a copy of GAMESS , but the contact person is on vacation. Any suggestions about which programs to use or where to obtain them - I'd prefer ones I can download via ftp or Netscape - would be appreciated. I'm using an SGI Indigo with an R4000 CPU. I also could use a power Mac as well. thanks Fred Salsbury sals@dirac.cchem.berkeley.edu sals@kimbark.uchicago.edu From foton263@central.ntua.gr Mon Jul 22 16:20:55 1996 Received: from achilles.noc.ntua.gr for foton263@central.ntua.gr by www.ccl.net (8.7.5/950822.1) id PAA17881; Mon, 22 Jul 1996 15:25:53 -0400 (EDT) Received: by achilles.noc.ntua.gr via NTUAnet with ESMTP id WAA07797 at Mon, 22 Jul 1996 22:25:50 +0300 (EET DST) Received: by central.ntua.gr with SMTP id WAA19746 at Mon, 22 Jul 1996 22:24:02 +0300 Date: Mon, 22 Jul 1996 22:24:02 +0300 Message-Id: <199607221924.WAA19746@central.ntua.gr> X-Mailer: NCSA Mosaic/2.0.0b4 (Windows x86) X-URL: http://www.ntua.gr From: foton263@central.ntua.gr (foton263) To: chemistry@www.ccl.net Subject: CCL:VIII Int. Symp. on Magnesium VIII INTERNATIONAL SYMPOSIUM ON MAGNESIUM International Society for Magnesium Research (SDRM) Heraklion, Crete, Greece October 5-9, 1997 FIRST CIRCULAR Under the auspices of: National Technical University of Athens Ministry of Industry, Energy and Technology of Greece National Organization of Tourism of Greece President: Vice-Presidents: Theophanides T. Anastassopoulou J. Mountokalakis T. Honorary President: Honorary Vice- Presidents: Durlach J. Chhapparwal B. Classen H.G. Halpern M.J. Itokawa Y. National Organizing Committee: Theophanides T., chairman Anastassopoulou J., vice-chairman Mountokalakis T., vice-chairman Kirezoglou G. Adamopoulos G. Kritikos A. Elisaf M.S. Nastos A. Galeas Th. Sarros G. Local Organizing Committee: Theophanides T., chairman Anastassopoulou J, vice-chairman Mountokalakis T., vice-chairman Adamopoulos G. Nastou H. Fotopoulos N. Nastos A. Korbaki V. Peppas V. Kougionas V. Sarros G. International Scientific Board: (as of May 1996) Abdulla M. (Sweden) Leefmans J.A. (Mexico) Alouane I. (Tunisia) Rayssiguier Y. (France) Anastassopoulou J. (Greece) Reyes A.J. (Uruguay) Chhaparwal B. (India) Rijkers G.T. (Netherlands) Cittalini A. (Italy) Ryan M.P. (Ireland) De Leeuw I. (Belgium) Saito N. (Japan) Dhalla S. (Canada) Saris N.E. (Finland) Djurhuus S. (Denmark) Smetana R. (Austria) Escanero J. (Spain) Spatling L. (Germany) Halpern M.J. (Portugal) Stendig -Lindberg G. (Israel) Kiss S. (Hungary) Vink R.. (Australia) Kummerow F. (U.S.A.) Zeana C. (Romania) CORRESPONDENCE ADDRESS Mail to: Prof. Theophilos Theophanides National Technical University Chemical Engineering Department Radiation Chemistry and Biospectroscopy Zografou Campus Zografou 15 780, Athens, Greece Tel: +30-1-772 3133 / +30-1-772 3183, Fax: +30-1-772 3184 e-mail: theophan @ central . ntua . gr INVITATION The organizing Committee cordially invites you to participate in the 8th International Symposium on Magnesium which will be held at the Rinela Beach Hotel, Heraklion, Crete, Greece, on October 5-9, 1997. You will have the opportunity to present your most recent work, attend lectures describing the current state-of-the-art, discuss and exchange ideas with other scientists in a scenic environment by the Mediterranean sea. SCIENTIFIC PROGRAM The scientific program will include invited lectures, voluntary oral presentations, and posters. The abstracts of all contributions will be published in the Book of Abstracts as a supplement to Magnesium Research by John Libbey (England), and will be available at the Registration Desk. Mini symposia for specialized topics could also be organized covering mostly Plenary Lectures SCOPE OF THE SYMPOSIUM The scope of the Symposium is to cover all aspects of Magnesium Research. 1. BASIC SUBJECTS Theoretical Aspects: -Formal theoretical models in Mg Research -Mathematical and non-mathematical modeling Biological Aspects -Mg-drug interactions and molecular design -Mg hydration studies -Mg heating in solution -Mg solubility, solvent effects, anion effects -Mg in health, Mg and sports -Biology -Chemistry (fundamental, bioinorganic, organic, ,analytical) -Physical Chemistry - Pharmacology, Physiology (in vitro, in vivo) -Toxicology -Analytical methods 2. APPLIED TOPICS Agronomical Aspects: -Agricultural processes -Breeding -Food processes (nutrition), cereals Clinical Aspects: - Allergy, Cardiology, Dermatology, Diabetes, Diabetelogy, Endocrinology, Gastroenterology, Hepatology, Immunology, Medicine, Nutrition, Obstetrics, Oncology, Ophtalmology, Pediatrics, Psychiatry, Sports, Surgery. -Mg deficiency in internal medicine (therapeutic uses) -Mg-water-drug interactions -Neurobiology-psychiatry -Metabolism Contributions dealing with mathematical models and aspects including sample size calculations and structural aspects on magnesium salts and the structure of water in the presence of Mg-salts are especially welcome. GENERAL INFORMATION The official language of the Symposium will be English. SOCIAL PROGRAM A social program, including the get together mixer and sight-seeing tours to Crete and other archeological sites in the surroundings, will be arranged for all participants and accompanying guests. There is also possibility to arrange pre- and post-Symposium tours to mainland Greece and to the Greek Islands. Details will be given in the Second Circular. HOW TO COME TO THE SYMPOSIUM The Rinela Beach Hotel is situated 15 km from the airport of Heraklion Crete, Greece. It is located on a sandy beach on the coast of Kokkini Hani with Aegean sea architecture and it reminds the ancient Theatre of Epidaurus. ACCOMMODATION Accommodation will be available at the Rinela Beach Hotel. Prices will include breakfast and half pension and will be given in Second Circular. PRELIMINARY REGISTRATION All those willing to receive the Second Circular are requested to complete the attached preliminary registration form and mail it to us before October 30, 1996. The Second Circular, which will include the call for papers, the list of titles of Invited lectures, details on travelling, social events and the program for accompanying guests, will be released in January 1997. REGISTRATION FEES Full participants: 100.000DRA (1US$=246DRA) Stud+ents: 35.000DRA Accompanying persons: 50.000DRA Registration at the Conference: 125.000 DRA DEADLINES Preliminary Registration: May 31, 1997 (100.00 DRA) Second Circular: January 31, 1997 Submission of Abstracts: May 31, 1997 CORRESPONDENCE ADDRESS Prof. Theophilos Theophanides National Technical University Chemical Engineering Department Radiation Chemistry and Biospectroscopy Zografou Campus Zografou 15 780, Athens, Greece Tel: +30-1-772 3133 / +30-1-772 3183, Fax: +30-1-772 3184 e-mail: theophan@central.ntua.gr ------------------------------------------------------------------------ - National Technical University of Athens Radiation Chemistry & Biospectroscopy Heraklion, Crete, Greece October 5-9, 1997 FIRST CIRCULAR VIII INTERNATIONAL SYMPOSIUM ON MAGNESIUM Heraklion, Crete, Greece October 5-9, 1997 VIII MAGNESIUM INTERNATIONAL SYMPOSIUM PRE - REGISTRATION FORM Surname_______________________First & Middle names_________________ Title: Prof/Dr/Mrs/Mr Mailing Address____________________________________________________ ___________________________________________________________________ Postal Code____________City________________ Country________________ Tel._______________Fax________________ E-mail______________________ I intend to submit a paper Yes( ) No( ) Topic: ________________ I will be probably accompanied by ____person(s) Book me for ____ nights ___________________________________________________________________ Please complete and return this form, before October 31, 1996, if you want to receive the Second Circular. CORRESPONDENCE ADDRESS VIII MAGNESIUM INTERNATIONAL SYMPOSIUM Prof. Theophilos THEOPHANIDES NATIONAL TECHNICAL UNIVERSITY OF ATHENS CHEMICAL ENGINEERING DEPARTMENT Radiation Chemistry & Biospectroscopy, Zografou Campus Zografou 15780, ATHENS, GREECE Tel: +30-1-772 3133 / +30-1-772 3183, Fax: +30-1-772 3184 e-mail: theophan@central.ntua.gr ------------------------------------------------------------------------ - From MARTIN@cmdb.pprd.abbott.com Mon Jul 22 18:15:45 1996 Received: from abtlabs.pprd.abbott.com for MARTIN@cmdb.pprd.abbott.com by www.ccl.net (8.7.5/950822.1) id SAA18509; Mon, 22 Jul 1996 18:03:59 -0400 (EDT) From: Received: from randb.pprd.abbott.com by abtlabs.pprd.abbott.com with SMTP id AA01830 (5.67c/IDA-1.4.4 for ); Mon, 22 Jul 1996 17:04:00 -0500 Received: from DECNET-MAIL (MARTIN@CMDB) by RANDB.PPRD.Abbott.Com (PMDF V4.3-13 #13852) id <01I7DQ0QNZI8B13O0P@RANDB.PPRD.Abbott.Com>; Mon, 22 Jul 1996 17:03:55 -0500 (CDT) Date: Mon, 22 Jul 1996 17:03:55 -0500 (CDT) Subject: ACS Symposium on Pharmacophore Mapping, April 1997 To: chemistry@www.ccl.net Message-Id: <01I7DQ0QQEBMB13O0P@RANDB.PPRD.Abbott.Com> X-Vms-To: RANDB::IN%"chemistry@www.ccl.net" X-Vms-Cc: MARTIN Mime-Version: 1.0 Content-Transfer-Encoding: 7BIT Call for submissions Symposium on Pharmacophore Mapping Division of Computers in Chemistry American Chemical Society San Francisco, April 13-18, 1997 Pharmacophore mapping, whether based on 3D structures or substructure analysis, has been shown to be a powerful strategy for suggesting new molecules to synthesize or use as the basis for a 3D database search. Also, it is often an integral part of the analysis of high-throughput screening data. Since there are many new applications and new approaches, it seemed time to have a symposium on the topic. This call for submissions is to test if there are enough people with new information to present. If you are interested, please send a title or subject of your proposed talk to me by August 15. I need to tell the program committee how many sessions we will need. If we go ahead, the abstracts will be due later in the fall. Before that time I will issue a general call to give you a second chance. If you would like to participate in this symposium, please also indicate if you think a book would be a good idea. yvonne.martin@abbott.com Yvonne Martin, Senior Project Leader Computer Assisted Molecular Design Project D-47E, AP10 2fl Abbott Laboratories 100 Abbott Park Road Abbott Park, IL 60064-3500 From CALEF@CMS1.llnl.gov Mon Jul 22 18:20:58 1996 Received: from ICDC.LLNL.GOV for CALEF@CMS1.llnl.gov by www.ccl.net (8.7.5/950822.1) id SAA18591; Mon, 22 Jul 1996 18:15:10 -0400 (EDT) From: Received: from DECNET-MAIL (CALEF@CMS1) by icdc.llnl.gov (PMDF V5.0-4 #9419) id <01I7DM8XPB7K9359OZ@icdc.llnl.gov> for chemistry@www.ccl.net; Mon, 22 Jul 1996 15:14:58 -0700 (PDT) Date: Mon, 22 Jul 1996 15:14:57 -0700 (PDT) Subject: MM/MD at Fall West Coast Regional ACS Meeting To: chemistry@www.ccl.net Message-id: <01I7DM8XRGDE9359OZ@icdc.llnl.gov> X-VMS-To: ICDC::IN%"chemistry@www.ccl.net" MIME-version: 1.0 Content-transfer-encoding: 7BIT I recently posted an announcement of a session at the Fall West Coast Regional ACS meeting on Molecular Dynamics/Molecular Modeling. I now have enough titles for a half day session. If anyone else is interested, please contact me. If we get a few more we can stretch it into a full day. Anyone interested should send me a title ASAP and an abstract is due by the end of July. I will fax any interested parties the abstract form and the (small amount of) additional details (that I have). Below is the list of people interested in speaking. Please note that this is just the speaker's name, not the full list of authors that will appear on the final abstract. Dan Calef calef@cms1.llnl.gov (510) 422 7797 (510) 422 6363 fax Recent Advances in Molecular Dyanmics and Molecular Modeling Fall West Coast Regional ACS Meeting October 30 - November 2, 1996 San Francisco, California Titles Recieved S. Bear, University of Arizona, "DYNAMICS, QSAR, AND HOMOLOGY OF TOPOISOMERASE-DNA COMPLEX POISONS" T. Marrone, UCSD, "COMPARISON OF CONTINUUM AND EXPLICIT MODELS OF SOLVATION" C. Simmerling, UCSF, "IMPROVED SIMULATION OF FLEXIBLE SYSTEMS THROUGH LOCALLY ENHANCED SAMPLING" X. Xu, IBM Almanden, "A MOLECULAR DYNAMICS INVESTIGATION OF DYNAMIC FRACTURE" E. Bittner, Stanford, Title Not Yet Recieved F. Csajka, UCB, Title Not Yet Recieved H. Zhang, Scripps, Title Not Yet Recieved