From chemistry-request@server.ccl.net Wed Apr 11 09:12:38 2001 Received: from ccl.net ([192.148.249.4]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3BDCc009926 for ; Wed, 11 Apr 2001 09:12:38 -0400 Received: from oscdesk53.ccl.net (oscdesk53.ccl.net [192.148.249.53]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id KAA24878; Wed, 11 Apr 2001 10:06:26 -0400 (EDT) Date: Wed, 11 Apr 2001 10:06:26 -0400 From: Gerald Lushington To: chemistry@ccl.net cc: gerald@ccl.net Subject: Emerging Methods in CCM Workshop Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII The U.S. Army Research Laboratory Computational and Information Sciences Directorate and the Computational Chemistry and Materials CTA of the Programming Environment and Training program of ARL MSRC are pleased to announce their SECOND PET-CCM WORKSHOP ON EMERGING METHODS IN COMPUTATIONAL CHEMISTRY AND MATERIALS SCIENCE Featuring sessions on: Multiscale Materials Modeling Mixed Quantum / Classical Techniques Advanced Algorithm Development Sheraton Four Points Hotel 980 Beards Hill Road, Aberdeen MD May 31 - June 1, 2001 ------------------------------------------------------------------------ AGENDA: May 31 8:00 a.m. - 8:20 a.m. Registration, Coffee, etc. 8:20 a.m. - 8:30 a.m. Introductory Remarks 8:30 a.m. - 12:00 p.m. Multiscale Materials Modeling * Aiichiro Nakano (LSU) -- Scalable algorithms for large multiscale simulations of nanomaterials on a Grid * Thomas Beck (Cincinnati) -- Real Space Multiscale Methods in Density Functional Theory * William Curtin (Brown) -- Bridging Length Scales in Materials: Coupling Atomistic and Continuum Models of Dislocation Dynamics 1:30 p.m. - 5:00 p.m. Mixed Quantum / Classical Techniques * Richard Friesner (Columbia) -- Mixed QM/MM Methods for Modeling Protein Active Site Chemistry * Darrin York (Minnesota) -- Multiscale Methods to Model Quantum Effects in Biological Systems * Kenneth Merz, Jr. (Penn State) -- Quantum Bioinformatics: Methods and Applications June 1 8:30 a.m. - 10:30 a.m. Advanced Algorithm Development I * Arthur Voter (LANL) -- Accelerated Molecular Dynamics Methods * Sidney Yip (MIT) -- Atomistic Measures of Materials Strength, Deformation and Toughness 10:30 a.m. - 11:30 a.m. Poster Session 1:00 p.m. - 3:00 p.m. Advanced Algorithm Development II * Brett Dunlap (NRL) -- An Introduction to Solid Harmonic Gaussian Density Functional Chemical Dynamics * Martin Head-Gordon (UC Berkeley) -- Fast Methods for Electronic Structure Calculations: Density Functional and Coupled Cluster Methods 3:15 p.m. - 5:00 p.m. DoD Perspectives on Chemistry/Materials Research * Raju Namburu (ARL) -- title to be announced * Ruth Pachter (AFRL) -- title to be announced * Michael Mehl (NRL) -- title to be announced ------------------------------------------------------------------------ For more information and for online registration, please consults: http://www.arl.hpc.mil/PET/cta/ccm/workshops/emerg01/index.html THERE IS NO FEE FOR THIS WORKSHOP. Participants are encouraged to present a poster on their research. Abstracts should be received no later than May 15,2001. Please do not hesitate to contact us if there are any questions. We look forward to seeing you in Aberdeen. Margaret Hurley Gerald Lushington ARL-CISD OSC / PET-CCM Phone: 410-278-7591 Phone 614-292-6036 FAX : 410-297-9521 FAX 614-292-7168 e-mail: hurley@arl.army.mil e-mail: gerald@ccl.net ---------------------------------------------------------------------- Gerald H. Lushington Ph: 614-292-6036 Research Specialist Fax: 614-292-7168 OSC / PET-CCM e-mail: gerald@ccl.net 1224 Kinnear Road http://www.arl.hpc.mil/PET/cta/ccm Columbus OH 43212-1163 http://www.asc.hpc.mil/PET/CCM From chemistry-request@server.ccl.net Wed Apr 11 02:48:30 2001 Received: from smtp.csc.fi ([193.166.0.99]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3B6mT005733 for ; Wed, 11 Apr 2001 02:48:30 -0400 Received: from isosirri (isosirri.csc.fi [193.166.1.218]) by smtp.csc.fi (8.9.3/8.9.3/CSC) with SMTP id KAA08166 for ; Wed, 11 Apr 2001 10:42:26 +0300 From: "Leif Laaksonen" To: "Chemistry@Ccl. Net" Subject: PDB file format Date: Wed, 11 Apr 2001 10:45:50 +0300 Message-ID: MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="----=_NextPart_000_003A_01C0C274.93181DC0" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2911.0) X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 Importance: Normal This is a multi-part message in MIME format. ------=_NextPart_000_003A_01C0C274.93181DC0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit Hi, According to the PDB file format defined in: http://www.rcsb.org/pdb/docs/format/pdbguide2.2/guide2.2_frame.html the ATOM/HETATM record reserves only 4 digits to the residue sequence number (max 9999). 23 - 26 Integer resSeq Residue sequence number. However, in some systems we already have residue sequence numbers above 9999. Specially in MD simulations including water. What do you people use to solve this problem because column position 27 is already reserved? 27 AChar iCode Code for insertion of residues. Regards, -leif laaksonen ------=_NextPart_000_003A_01C0C274.93181DC0 Content-Type: text/x-vcard; name="Leif Laaksonen.vcf" Content-Transfer-Encoding: 7bit Content-Disposition: attachment; filename="Leif Laaksonen.vcf" BEGIN:VCARD VERSION:2.1 N:Laaksonen;Leif FN:Leif Laaksonen ORG:Center for Scientific Computing;CSC New Technology Group TITLE:New Technology Group Manager NOTE:My personal Web page: http://www.csc.fi/~laaksone/ TEL;WORK;VOICE:+358 9 457 2378 TEL;CELL;VOICE:+358 +358400425203 TEL;WORK;FAX:+358 9 457 2302 ADR;WORK;ENCODING=QUOTED-PRINTABLE:;;Tekniikantie 15 a D=0D=0AP.O.Box 405;Espoo;;FIN-02101;Finland LABEL;WORK;ENCODING=QUOTED-PRINTABLE:Tekniikantie 15 a D=0D=0AP.O.Box 405=0D=0AEspoo FIN-02101=0D=0AFinland URL:http://laaksonen.csc.fi/ URL:http://www.csc.fi/ EMAIL;PREF;INTERNET:Leif.Laaksonen@csc.fi EMAIL;INTERNET:Leif.Laaksone@csc.fi REV:20000906T051522Z END:VCARD ------=_NextPart_000_003A_01C0C274.93181DC0-- From chemistry-request@server.ccl.net Wed Apr 11 04:42:21 2001 Received: from mailhost1.rdg.ac.uk ([134.225.16.4]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3B8gK006583 for ; Wed, 11 Apr 2001 04:42:20 -0400 Received: from indyp.chemistry ([134.225.168.35] helo=indyp.chemistry.rdg.ac.uk) by mailhost1.rdg.ac.uk with esmtp (University of Reading Email Service) id {14nH2w-0005Fy-00} for CHEMISTRY@server.ccl.net; Wed, 11 Apr 2001 10:36:18 +0100 Received: from reading.ac.uk (localhost [127.0.0.1]) by indyp.chemistry.rdg.ac.uk (SGI-8.9.3/8.9.3) with ESMTP id KAA78027 for ; Wed, 11 Apr 2001 10:37:19 -0100 (BST) Sender: dave@reading.ac.uk Message-ID: <3AD441EF.FFFC53A7@reading.ac.uk> Date: Wed, 11 Apr 2001 10:37:19 -0100 From: Dave Price Organization: none-what-so-ever X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX 6.5 IP22) X-Accept-Language: en MIME-Version: 1.0 To: Comp Chem Mailing List Subject: C6 (+C8) coefficients for open-shell atoms? Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Fellow computational chemists, Does anyone have a program that allows one to calculate van der Waals C^6 (and possibly C^8) coefficients for open shell atoms such as metal atoms/ions and for pairs of atoms such as metal ions + hydrogen atom? I know that ADF can do such things for closed shell systems such as He + H_2, but I need a couple of open shell cases as well. Cheers, Dave -- ------------------------------------------------------------------------ Dr. David W. Price MA CChem MRSC Tel: +44 (0)118 9875123 extn 7415 Department of Chemistry, Fax: +44 (0)118 9316331 University of Reading, mailto:d.w.price@reading.ac.uk Whiteknights, READING RG6 6AD U.K. ------------------------------------------------------------------------ From chemistry-request@server.ccl.net Wed Apr 11 16:16:10 2001 Received: from ccmsi.jsums.edu ([143.132.231.179]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3BKG9013943 for ; Wed, 11 Apr 2001 16:16:09 -0400 Received: from ccmsi.jsums.edu [10.30.4.199] by ccmsi.jsums.edu with ESMTP (SMTPD32-6.05) id AB7D19700CC; Wed, 11 Apr 2001 15:15:57 -0500 Message-ID: <3AD4BB7C.CE0B435F@ccmsi.jsums.edu> Date: Wed, 11 Apr 2001 15:15:57 -0500 From: Yevgeniy Podolyan X-Mailer: Mozilla 4.76 [en] (Windows NT 5.0; U) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@server.ccl.net Subject: 01.11.01 10th Conference on Current Trends in Computational Chemistry (CCTCC) Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear Colleague: We are pleased to announce the decennial Conference on Current Trends in Computational Chemistry (CCTCC). This year, the meeting organized annually by Jackson State University will be held at Jackson Hilton Hotel, Jackson, Mississippi on November 1-3, 2001. The 10th CCTCC will cover all areas of computational chemistry as well as quantum chemistry. The format consists of a series of plenary lectures and poster presentations (Thursday 2pm – Saturday 7pm) covering applications as well as theory. Within two and a half days we will accommodate 32 talks of the previous CCTCC speakers as well as three poster sessions. The scope of the talks will be different from the previous meetings. We have asked invited speakers to cover the progress of their research areas over the last decade. As usual, poster presentations will cover results of current research activities. I am also glad to inform you, that fourteen invited speakers contributed their reviews to a special “Perspectives on a Decade of Trends in Computational Chemistry” issue of THEOCHEM. This issue will appear in October 2001, and will be distributed among all registered participants. We are planning to publish extended abstracts (up to four pages each) of all invited talks and poster presentations. Original scientific contributions will be published in a special issue of the Journal of Molecular Structure (THEOCHEM). Manuscripts for inclusion in the special issue should be submitted in triplicate upon arrival at the registration desk. Submitted papers will be subject to the journal’s standard referee procedures. The detail information, registration forms and deadlines are available at the WebPage: http://ccmsi.jsums.edu/cctcc/ Sincerely, Jerzy Leszczynski Chairman of the Organizing Committee List of Invited Speakers David Buckingham University of Cambridge Ernest R. Davidson Indiana University Janet Del Bene Youngstown State University Thom H. Dunning , Jr. Pacific Northwest Laboratories Rodney J. Bartlett University of Florida Clifford Dykstra Indiana University Joseph S. Francisco Purdue University Gernot Frenking Phillips-Universität Marburg Istvan Hargittai Hungarian Academy of Science at Eotvos University Nicholas C. Handy University of Chemical Laboratory Cambridge Kimihiko Hirao The University of Tokyo Kendall N. Houk University of California Los Angeles Yasuyuki Ishikawa University of Puerto Rico William Jorgenson Yale University William Lester, Jr. University of California at Berkeley Gerald Maggiora UpJohn Laboratories William H. Miller University of California at Berkeley Keiji Morokuma Emory University Vicent Ortiz University of New Mexico Robert G. Parr University of North Carolina Peter Politzer University of New Orleans John A. Pople Northwest University Peter Pulay University of Arkansas Mario Raimondi Elettrochimica and Centro CNR-CSRSRC Krishnan Raghavachari Bell Laboratories Jean-Louis Rivail Univesite Henri Poincare Dr. Henry F. Schaefer, III University of Georgia Dr. Harold Scheraga Cornell University Dr. George C. Schatz Northwestern University Dr. Jack Simons University of Utah Dr. Donald Truhlar University of Minnesota From chemistry-request@server.ccl.net Wed Apr 11 22:49:22 2001 Received: from iris.sipp.ac.cn ([202.127.25.14]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3C2nJ017039 for ; Wed, 11 Apr 2001 22:49:20 -0400 Received: from iris.sipp.ac.cn [202.127.25.123] by iris.sipp.ac.cn with ESMTP (SMTPD32-6.04) id A90D26C00104; Thu, 12 Apr 2001 10:55:09 +0800 Sender: user@ccl.net Message-ID: <3AD508E1.EEE27AF9@iris.sipp.ac.cn> Date: Thu, 12 Apr 2001 10:46:09 +0900 From: Mao Xiang Organization: iris.sipp.ac.cn X-Mailer: Mozilla 4.51C-SGI [en] (X11; I; IRIX 6.3 IP32) X-Accept-Language: en MIME-Version: 1.0 To: "chemistry@ccl.net" Subject: PCM between GAMESS and GAUSSIAN Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello, I wonder if there are someone compared the differences of PCM model results from GAMESS and from GAUSSIAN, such as atomic charges, solvation energy. Regards, mao ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ | Xiang Mao | | Lab of Molecular Regulation for Microbial Secondary Metabolism | | Shanghai institute of Plant Physiology, Academia Sinica | | 300 Fenglin Road, Shanghai, China, 200032 | | Tel: +86-21-64042090-4791 | | Fax: +86-21-64042385 | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~