From chemistry-request@ccl.net Tue Sep 21 13:25:27 2004 Received: from chla.usc.edu (chl179129.usc.edu [128.125.179.129]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8LIPPID016828 for >ccl.net>; Tue, 21 Sep 2004 13:25:26 -0500 Received: from 10.3.1.165 by chla.usc.edu with ESMTP (CHLA SMTP Relay ( MMS v5.6.0)); Tue, 21 Sep 2004 11:35:30 -0700 X-Server-Uuid: 3F66CE27-8E7A-45D4-9872-50BC1A7F95DE Received: by ntsmtp01.chla.usc.edu with Internet Mail Service ( 5.5.2653.19) id ; Tue, 21 Sep 2004 11:35:30 -0700 Message-ID: <73564B8DE398D61180500008C75D7E49033E60E7@NTMAIL03> From: "Pandey, Jaya" >chla.usc.edu> To: "'chemistry<>ccl.net'" >ccl.net> Subject: Procurement of the chemical compunds Date: Tue, 21 Sep 2004 11:35:28 -0700 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) X-WSS-ID: 6D4EABF81VS698483-01-01 Content-Type: text/plain Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi All, I wanted to try some 30 compounds from NCI diversity set in our lab against my target. Any clue how to get them? Please help!! Jaya From chemistry-request@ccl.net Tue Sep 21 02:24:14 2004 Received: from relay2.uni-heidelberg.de (relay2.uni-heidelberg.de [129.206.210.211]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8L7OC5D010785 for ; Tue, 21 Sep 2004 02:24:13 -0500 Received: from mail.iwr.uni-heidelberg.de (mail.iwr.uni-heidelberg.de [129.206.104.30]) by relay2.uni-heidelberg.de (8.12.10/8.12.10) with ESMTP id i8L7YTIk026689 for ; Tue, 21 Sep 2004 09:34:34 +0200 (MET DST) Received: from kenzo.iwr.uni-heidelberg.de (IDENT:Ix0zxS7/fG/+43MwpVePsHZYFJrT5CAW*at*kenzo.iwr.uni-heidelberg.de [129.206.120.29]) by mail.iwr.uni-heidelberg.de (8.12.10/8.12.9) with ESMTP id i8L7YNEL020566 for ; Tue, 21 Sep 2004 09:34:23 +0200 (MET DST) Received: from zvau.iwr.uni-heidelberg.de (zvau.iwr.uni-heidelberg.de [129.206.120.24]) by kenzo.iwr.uni-heidelberg.de (8.12.8/8.12.8) with ESMTP id i8L7YJCL014654 for ; Tue, 21 Sep 2004 09:34:23 +0200 From: Petra Imhof Reply-To: petra.imhof*at*iwr.uni-heidelberg.de To: chemistry*at*ccl.net Subject: CHARMM parameter for hydroxide and phosphate ion Date: Tue, 21 Sep 2004 09:34:18 +0200 User-Agent: KMail/1.5.4 MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Content-Disposition: inline Message-Id: <200409210934.18891.pimhof*at*kenzo.iwr.uni-heidelberg.de> X-Spam-Status: No, hits=0.9 required=7.5 tests=MY_BAD_DOT autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear CCLers, Could anyone of you provide me with parameters for a hydroxide ion (OH-) and and phosphate ions (PO4^3-, HPO4^2- and most important HPO4^-) which work together with CHARMM22 Proteins and CHARMM27 Nucleic Acids parameters? Many thanks in advance Petra Imhof IWR - Interdisziplinaeres Zentrum fuer Wissenschaftliches Rechnen Universitaet Heidelberg, INF 368, D-69120 Heidelberg, GERMANY Telephone: +49 6221 54 8801, Telefax: +49 6221 54 8868 E-mail: petra.imhof*at*iwr.uni-heidelberg.de From chemistry-request@ccl.net Tue Sep 21 09:17:53 2004 Received: from mail-2.tiscali.it (mail-2.tiscali.it [213.205.33.22]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8LEHqnM001942 for ; Tue, 21 Sep 2004 09:17:52 -0500 Received: from [137.204.252.76] by mail-2.tiscali.it with HTTP; Tue, 21 Sep 2004 16:28:10 +0200 Date: Tue, 21 Sep 2004 16:28:10 +0200 Message-ID: <4136E8FA0003CB91*at*mail-2.tiscali.it> From: angel.favia*at*tiscali.it Subject: gaussian03 and fedora core 1 & 2 To: chemistry*at*ccl.net 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 i8LEHrnM001944 Dear all, I wanted to buy Gaussian03 but I read on the official gaussian web site that fedora core 1 and 2 are not supported distros. Does anybody of you have tryed to install the software on those linux distributions? thanks in advance. Angelo __________________________________________________________________ Tiscali Adsl 640 Free: fino al 15 novembre i consumi sono GRATIS! Se sottoscrivi un'Adsl Free 640 entro il 30 settembre avrai gratis tutti i consumi fino al 15/11/04 compreso! In piu' sono gratis il modem in comodato e l'attivazione. Cosa aspetti? Prima attivi, piu' risparmi. Attivala subito! http://abbonati.tiscali.it/adsl/ From chemistry-request@ccl.net Tue Sep 21 11:44:17 2004 Received: from mta08-svc.ntlworld.com (mta08-svc.ntlworld.com [62.253.162.48]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8LGiExW009839 for ; Tue, 21 Sep 2004 11:44:15 -0500 Received: from pami.OptimaNumerics.com ([62.254.49.98]) by mta08-svc.ntlworld.com (InterMail vM.4.01.03.37 201-229-121-137-20020806) with SMTP id <20040921165428.PISO26479.mta08-svc.ntlworld.com.-at-.pami.OptimaNumerics.com> for ; Tue, 21 Sep 2004 17:54:28 +0100 Received: (qmail 29117 invoked by uid 544); 21 Sep 2004 16:54:34 -0000 Received: from cjtan.-at-.OptimaNumerics.com by iwka by uid 520 with qmail-scanner-1.22 (clamdscan: 0.73. f-prot: 4.4.2/3.14.11. spamassassin: 2.63. Clear:RC:1(10.0.3.2):. Processed in 0.642594 secs); 21 Sep 2004 16:54:34 -0000 X-Qmail-Scanner-Mail-From: cjtan.-at-.OptimaNumerics.com via iwka X-Qmail-Scanner: 1.22 (Clear:RC:1(10.0.3.2):. Processed in 0.642594 secs) Received: from unknown (10.0.3.2) by 0 with QMTP; 21 Sep 2004 16:54:33 -0000 Received: (qmail 32208 invoked from network); 21 Sep 2004 16:54:32 -0000 Received: from localhost (127.0.0.1) by 0 with SMTP; 21 Sep 2004 16:54:32 -0000 Date: Tue, 21 Sep 2004 16:54:32 +0000 (UTC) From: C J Kenneth Tan -- OptimaNumerics To: CHEMISTRY.-at-.ccl.net Subject: CCL:[Announcement] CFP: The 2005 International Conference on Computational Science and Its Applications Message-ID: Organization: "OptimaNumerics" URL: http://www.OptimaNumerics.com MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=6.7 required=7.5 tests=LINES_OF_YELLING,NO_RDNS2, RCVD_IN_DYNABLOCK,RCVD_IN_SORBS,RM_fw_FromIsPhras2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net THE 2005 INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE AND ITS APPLICATIONS ICCSA 2005 Suntec City, Singapore May 9, 2005 -- May 12, 2005 http://www.iccsa.org http://ihpc.a-star.edu.sg/iccsa/ http://www.ucalgary.ca/iccsa/ http://iccsa.unipg.it http://www.optimanumerics.com/iccsa/ http://www.cs.qub.ac.uk/iccsa/ Conference Chairs: Vipin Kumar (Honorary Chair) Marina Gavrilova (Conference Co-Chair, Scientific) Osvaldo Gervasi (Conference Co-Chair, Program) Jerry Lim (Conference Co-Chair, Organizational) Introduction: The 2005 International Conference on Computational Science and Its Applications (ICCSA 2005) will be held at the Suntec City, Singapore from May 9, 2005 until May 12th, 2005. ICCSA 2005 is subsequent to the International Conference on Computational Science (ICCS) series of events, which were held in San Francisco, USA (2001), Amsterdam, The Netherlands (2002) and highly successful International Conference on Computational Science and Its Application (ICCSA) in Montreal, Canada (2003) and Assisi, Italy (2004). Computational Science has become a vital part of many scientific investigations, affecting researchers and practitioners in areas ranging from aerospace and automotive, to chemistry, electronics, geosciences, to mathematics, and physics. Due to the shear size of many challenges in computational science, the use of supercomputing, parallel processing, and sophisticated algorithms, is inevitable. The concentration of this Conference is in the realms of computational science in parallel and distributed environments, encompassing the facilitating theoretical foundations and the applications of such large scale computations. The Conference offers the opportunity to discuss problems and solutions in the area, to identify new issues, and to shape future directions for research, as well as to help industrial users apply techniques of large scale parallel and distributed computations. We invite you to submit a: o full paper of 6 to 10 pages (Letter or A4 paper) for oral presentation, o proposal to organize a technical session, a Workshop or a Tutorial in one of the major Conference Themes. Submitted papers have to be original, containing new results that were not previously published. Full version of accepted papers will appear in the Springer-Verlag Lecture Notes in Computer Science (LNCS) volumes. Conference Themes: There are six major conference themes planned: 1. Computational Methods and Applications 2. High Performance Computing, Networks and Optimisation 3. Information Systems and Information Technologies 4. Scientific Visualisation, Graphics and Image Processing 5. Computational Science Education 6. Advanced and Emerging Applications You are invited to submit a paper presenting an original research in one of the following areas: 1. Computational Methods and Applications - Computational Biology and Bioinformatics - Computational Chemistry - Computational Physics - Computational Geometry - Computational Medicine and Bioengineering - Geographical Information Systems - Computer Modeling and Simulation - Financial and Economical Modeling - Computational Fluid Dynamics - Computational Electromagnetics - Computational Solid Mechanics and Materials 2. High Performance Computing, Networks and Optimisation - Computational Number Theory - Partial Differential Equation - Discretization Methods - Optimization - Randomized Computations - Numerical Methods and Algorithms - Parallel and Distributed Computing - Hybrid Computational Methods - Computational Mathematics - Grid Computing - Problem Solving Environment 3. Information Systems and Information Technologies - Information Retrieval - Scientific Databases - Security - Risk Analysis - Reliability Engineering - Software Engineering - Biometric technologies - Data mining - Web-based Computing - Knowledge-based Systems - Artificial Intelligence - Internet Computing 4. Scientific Visualisation, Graphics and Image Processing - Scientific Visualisation - Computer Graphics - Geometric Modeling - Pattern Recognition - Image Processing - Virtual and Augmented Reality - Real-time Modeling - Computer-Aided Design 5. Computational Science Education - Learning Technologies - Computational Science Education - Interactive Education - Web-based Computing 6. Advanced and Emerging Applications - Environmental Modeling - Climate Systems Modeling - Connectionist Modeling - Geophysics - Biochemistry and Bioinformatics - Astrophysics - Internet Communication Security Paper Submission: The submitted paper must be camera-ready and formatted according to the rules of LNCS. See http://www.springer.de/comp/lncs/authors.html for formatting information. For details with respect to the electronic submission see ICCSA 2005 Web site. The paper must present an original work, not published elsewhere. Each paper will be refereed by at least three independent reviewers. Paper submission indicates the intention of the author to present the paper at ICCSA 2005. Proposal for Organizing Technical Sessions, Workshops, Mini-Symposia andTutorials: We invite proposals for technical sessions/workshops/mini-symposia and tutorials in one of the conference themes. Each technical session will have at least 6 paper presentations. Each Workshop will have at least 12 paper presentations. Sessions with a large number of papers may be approved as workshops. The session chairs will be responsible for all aspects of their sessions; including soliciting, reviewing, and selecting the papers. Some financial assistance may be available for the session chairs. After the Conference, some sessions will be considered for publication in appropriate journals as Special Issues. Proposals to organize technical sessions should include the following information: o title of the technical session o name, affiliation, mailing address and e-mail address of the proposer(s) o description of the topic of the session (not exceeding 100 words) o a short description on how the session will be advertised The deadline for proposal submission is October 10th, 2004 Please send your proposal in plain ASCII text to: maria.-at-.ihpc.a-star.edu.sg Important Dates: October 10th, 2004: Deadline for proposal submission December 10th, 2004: Deadline for paper submission (full papers). January 10th, 2005: Notification of acceptance. February 10th, 2005: Camera Ready Papers and Pre-registration. May 9 - 12, 2005: ICCSA 2005 Conference in Suntec City, Singapore. Proceedings: The proceedings of the Conference will be published in the Springer-Verlag Lecture Notes in Computer Science (LNCS) series. A selected number of papers will be published as special issues in appropriate journals (such as Journal of Supercomputing, International Journal of Mathematical Algorithms, Journal of Computational Sciences and others). Conference fees: For details with respect to the conference fees see the ICCSA 2005 Web sites. Special discounts for students and participants from academia/research institutions may be available. Contact Information: URL: http://www.iccsa.org/contact.html E-mail address: maria.-at-.ihpc.a-star.edu.sg Mailing address: 1 Science Park Road #01-01 The Capricorn Singapore Science Park II Singapore 117528 SINGAPORE Telephone: +65 6419 1404 Facsimile: +65 6419 1211 Conference Chairs: Vipin Kumar (Honorary Chair) Marina Gavrilova (Conference Co-Chair, Scientific) Osvaldo Gervasi (Conference Co-Chair, Program) Jerry Lim (Conference Co-Chair, Organizational) Steering Committee: Alexander Bogdanov (Institute for High Performance Computing and Information Systems, Russia) Marina L Gavrilova (University of Calgary, Canada) Osvaldo Gervasi (University of Perugia, Italy) Andres Iglesias (University de Cantabria, Spain) Kurichi Kumar (Institute of High Performance Computing, Singapore) Vipin Kumar (Army High Performance Computing Research Center, USA and University of Minessota, USA) Antonio Lagana (University of Perugia, Italy) Heow Pueh Lee (Institute of High Performance Computing, Singapore) Youngsong Mun (Soongsil University, Korea) C J Kenneth Tan (OptimaNumerics Ltd, UK and The Queen's University of Belfast, UK) David Taniar (Monash University, Australia) Program Committee: Jemal Abawajy (Carleton University, Canada) Kenny Adamson (EZ-DSP, UK) Srinivas Aluru (Iowa State University, USA) Brian d'Auriol (University of Texas at El Paso, USA) David A. Bader (University of New Mexico, USA) Frank Baetke (Hewlett Packard, USA) Mark Baker (Portsmouth University, UK) Stefania Bertazzon (University of Calgary, Canada) Sergei Bespamyatnikh (Duke University, USA) J.A. Rod Blais (University of Calgary, Canada) Alexander Bogdanov (Institute for High Performance Computing and Information Systems, Russia) Richard P. Brent (University of Oxford, UK) Peter Brezany (University of Vienna, Austria) Herve Bronnimann (Polytechnic University, NY, USA) Marian Bubak (Institute of Computer Science and CYFRONET - AGH, Poland) Martin Buecker (Aachen University, Germany), Rajkumar Buyya (University of Melbourne, Australia) Bastien Chopard (University of Geneva, Switzerland) Hyunseung Choo (Sungkyunkwan University, Korea) Paul Coddington (University of Adelaide, Australia) Toni Cortes (Universitat Politecnica de Catalunya, Spain) Yiannis Cotronis (University of Athens, Greece) Danny Crookes (The Queen's University of Belfast, UK) Jose C. Cunha (New University of Lisbon, Portugal) Federic Desprez (INRIA, France) Tom Dhaene (University of Antwerp, Belgium) Hassan Diab (American University of Beirut, Lebanon) Beniamino Di Martino (Second University of Naples, Italy) Ivan Dimov (Bulgarian Academy of Sciences, Bulgaria) Iain Duff (Rutherford Appleton Laboratory, UK and CERFACS, France) Thom Dunning (Joint Institute for Computational Science and University of Tennessee, USA) Fabrizio Gagliardi (CERN, Switzerland) Marina Gavrilova (University of Calgary, Canada) Michael Gerndt (Technical University of Munich, Germany) Osvaldo Gervasi (University of Perugia, Italy) James Glimm (SUNY Stony Brook, USA) Christopher Gold (Hong Kong Polytechnic University, Hong Kong) Yuriy Gorbachev (Institute for High Performance Computing and Information Systems, Russia) Andrzej Goscinski (Deakin University, Australia) Paul Hovland (Argonne National Laboratory, USA) Ladislav Hluchy (Slovak Academy of Science, Slovakia) Andres Iglesias (University de Cantabria, Spain) Elisabeth Jessup (University of Colorado, USA) Hai Jin (Huazhong University of Science and Technology, China) Peter K Jimack (University of Leeds, UK) Christopher Johnson (University of Utah, USA) Peter Kacsuk (MTA SZTAKI Research Institute, Hungary) Daniel Kidger (Quadrics, UK) Carl Kesselman (USC/Information Sciences Institute, USA) Deok-Soo Kim (Hanyang University, Korea) Jacek Kitowski (AGH University of Science and Technology, Poland) Dieter Kranzlmueller (Johannes Kepler University Linz, Austria) Vipin Kumar (Army High Performance Computing Center, USA and University of Minessota, USA) Domenico Laforenza (Italian National Research Council, Italy) Antonio Lagana (Universita di Perugia, Italy) Joseph Landman (Scalable Informatics LLC, USA) Zhongze Li (Chinese Academy of Sciences, China) Laurence Liew (Scalable Systems, Singapore) Francis Lau (The University of Hong Kong, Hong Kong) Bogdan Lesyng (ICM Warszawa, Poland) David Lombard (Intel Corporation, USA) Thomas Ludwig (University of Heidelberg, Germany) Emilio Luque (University Autonoma of Barcelona, Spain) Michael Mascagni (Florida State University, USA) Graham Megson (University of Reading, UK) John G. Michopoulos (U.S. Naval Research Laboratory) Edward Moreno (Euripides Foundation of Marilia, Brazil) Youngsong Mun (Soongsil University, Korea) Jiri Nedoma (Academy of Sciences of Czech Republic, Czech Republic) Genri Norman (Russian Academy of Sciences, Russia) Stephan Olariu (Old Dominion University, USA) Salvatore Orlando (University of Venice, Italy) Robert Panoff (Shodor Education Foundation, USA) Marcin Paprzycki (Oklahoma State University, USA) Ron Perrott (The Queen's University of Belfast, UK) Richard Ramaroson (ONERA, France) Rosemary Renaut (Arizona State University, USA) Renee S. Renner (California State University at Chico, USA) Alistair Rendell (Australian National University, Australia) Paul Roe (Queensland University of Technology, Australia) Heather J. Ruskin (Dublin City University, Ireland) Ole Saastad (Scali, Norway) Muhammad Sarfraz (King Fahd University of Petroleum and Minerals, Saudi Arabia) Edward Seidel (Louisiana State University, USA and Albert Einstein Institut, Germany) Hong Shen (Japan Advanced Institute of Science and Technology, Japan) Dale Shires (U.S. Army Research Laboratory, USA) Vaclav Skala (University of West Bohemia, Czech Republic) Burton Smith (Cray, USA) Steve Smith (Dell EMEA, UK) Masha Sosonkina (Ames Laboratory, USA) Gunther Stuer (University of Antwerp, Belgium) Kokichi Sugihara (University of Tokyo, Japan) Vaidy Sunderam (Emory University, USA) Boleslaw Szymanski (Rensselaer Polytechnic Institute, USA) Ryszard Tadeusiewicz (AGH University of Science and Technology, Poland) C. J. Kenneth Tan (OptimaNumerics, UK and The Queen's University of Belfast, UK) David Taniar (Monash University, Australia) John Taylor (Quadrics, UK) Michel Teyssedre (IBM, UK) Ruppa K. Thulasiram (University of Manitoba, Canada) Pavel Tvrdik (Czech Technical University, Czech Republic) Putchong Uthayopas (Kasetsart University, Thailand) Marco Vanneschi (University of Pisa, Italy) Jesus Vigo-Aguiar (University of Salamanca, Spain) Jens Volkert (University of Linz, Austria) Koichi Wada (University of Tsukuba, Japan) Kevin Wadleigh (Hewlett Packard, USA) Jerzy Wasniewski (Technical University of Denmark, Denmark) Greg Watson (Los Alamos National Laboratory, USA) Jan Weglarz (Poznan University of Technology, Poland) Tim Wilkens (Advanced Micro Devices, USA) Stephen Wismath (University of Lethbridge, Canada) Roland Wismueller (LRR-TUM, Germany) Roman Wyrzykowski (Technical University of Czestochowa, Poland) Jinchao Xu (Pennsylvania State University, USA) Yong Xue (Chinese Academy of Sciences, China) Chee Yap (New York University, USA) Igor Zacharov (SGI Europe, Switzerland) Xiaodong Zhang (College of William and Mary, USA) Alexander Zhmakin (SoftImpact, Russia) Krzysztof Zielinski (ICS UST / CYFRONET, Poland) Zahari Zlatev (National Environmental Research Institute, Denmark) Albert Zomaya (University of Sydney, Australia)