From chemistry-request@server.ccl.net Thu Jun 29 14:33:18 2000 Received: from server.nybc.org (server.nybc.org [192.94.249.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA02767 for ; Thu, 29 Jun 2000 14:33:18 -0400 Received: from iris.nybc.org ([192.94.249.42]) by server.nybc.org (Netscape Mail Server v2.0) with ESMTP id AAA8460 for ; Thu, 30 Dec 1999 09:25:30 -0400 Received: from nybc.org (localhost [127.0.0.1]) by iris.nybc.org (SGI-8.9.3/8.9.3) with ESMTP id OAA13420 for ; Thu, 29 Jun 2000 14:30:54 -0400 (EDT) Sender: debnath@iris.nybc.org Message-ID: <395B95DC.AF7BE827@nybc.org> Date: Thu, 29 Jun 2000 14:30:53 -0400 From: Asim Kumar Debnath Organization: New York Blood Center To: chemistry@ccl.net Subject: surface area I would greatly appreciate if someone could help me to find any software to calculate surface area of oligosaccharides. Thank you in advance. Asim -- ======================================================================= *** *** **** Asim K. Debnath, Ph.D. **** Lindsley F. Kimball Research Institute **** *** The New York Blood Center **** **** 310 E 67 Th Street **** ** **** New York, NY 10021 **** **** **** Tel. (212) 570-3373 **** ** **** Fax. (212) 570-3299 **************** E-mail: adebnath@nybc.org ************** ======================================================================== From chemistry-request@server.ccl.net Fri Jun 30 00:08:35 2000 Received: from deews1.dent.okayama-u.ac.jp (deews1.dent.okayama-u.ac.jp [150.46.202.36] (may be forged)) by server.ccl.net (8.8.7/8.8.7) with ESMTP id AAA04852 for ; Fri, 30 Jun 2000 00:08:34 -0400 Received: from [150.46.162.72] (liset4.lib.okayama-u.ac.jp [150.46.162.72]) by deews1.dent.okayama-u.ac.jp (8.9.2/3.7Wpl2-oucc-1.0) with SMTP id NAA17606 for ; Fri, 30 Jun 2000 13:10:33 +0900 (JST) Message-Id: <200006300410.NAA17606@deews1.dent.okayama-u.ac.jp> Date: Fri, 30 Jun 2000 13:13:12 +0900 To: CHEMISTRY@ccl.net From: ep7@dent.okayama-u.ac.jp (Masao Masamura) Subject: CCL:Summary: BSSE MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) Dear Sir: My original question is as follow: Can anyone tell me the recent article and review for BSSE ? I receive several answers. Thank you. ******************************************************* The most recent review on this topic i am aware of is the excellent and very extensive review by Van Duijneveldt et al., Chem. Rev. 1994, 94, 1873 best Ferdinand -------------------------------------------------------------------------- Ferdinand Grozema Radiation Chemistry Department Interfaculty Reactor Institute Delft University of Technology Mekelweg 15 2629 JB Delft The Netherlands Tel: ++31 15 278 3660 ******************************************************** See for example the following papers: * State of the art in counterpoise theory F.B. van Duijneveldt et al. Chem. Rev. 1994, 94, 1873-1885 * Critical evaluation of some computational approaches to the problem of basis set superposition errot M. Gutowski and G. Chatasinski J. Chem. Phys. 1993, 98, 5540-5554 ------------------------------------------------------ Dr. R. Sayos Departament de Quimica Fisica Centre de Recerca en Quimica Teorica Universitat de Barcelona C/ Marti i Franques, 1 08028 BARCELONA (SPAIN) Phone: 34 / 93 / 4021237 Fax: 34 / 93 / 4021231 E-mail: r.sayos@qf.ub.es ------------------------------------------------------ ******************************************************** There are many articles that deal with one aspect or the other of BSSE. To list a few: - F.B. van Duijneveldt, J.G.C.M. van Duijneveldt-van de Rijdt, and J.H. van Lenthe, Chem. Rev. 94, 1873, 1994 (on counterpoise theory) - S. Simon, M. Duran, J.J. Dannenberg, J. Chem. Phys. 105, 1996 (on geometry optimizations on BSSE-corrected potential energy surfaces). - F.B. van Duijneveldt, "Basis Superposition Error" in "Molecular Interactions" S. Scheiner (ed.), Wiley (1997) - T. van Mourik, A.K. Wilson, K.A. Peterson, D.E. Woon, T.H. Dunning, Jr., Adv. Quant. Chem. 31, 105, 1999 (showing BSSE effects on interaction energies, distances, and frequencies). HTH, Tanja -- ==================================================================== Tanja van Mourik phone University College London work: +44 (0)207-679-4665 Christopher Ingold Laboratories home: +44 (0)1895-259-312 20 Gordon Street e-mail London WC1H 0AJ work: T.vanMourik@ucl.ac.uk United Kingdom home: tanja@netcomuk.co.uk ==================================================================== *************************************************************** A good tutorial and review on this topic was written by one of the major players in the field of BSSE: professor Neil Kestner. it can be found in Reviews of Computational Chemistry, volume 14, 2000 (Wiley-VCH publication). The page is 99-132 and the title is Basis Set Superposition Errors: Theory and Practice. Kenny ************************************************************ You will find an excellent recent review by one of the original leaders in the field of BSSE: N. R. Kestner and J. E. Combariza, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1999, Vol. 13, pp. 99-132. Basis Set Superposition Errors: Theory and Practice. Good luck. Donald B. Boyd, Ph.D. Editor, Reviews in Computational Chemistry http://chem.iupui.edu/rcc/rcc.html Editor, Journal of Molecular Graphics and Modelling (publication of the ACS COMP division and MGMS) http://chem.iupui.edu/~boyd/jmgm.html Department of Chemistry Indiana University-Purdue University at Indianapolis 402 North Blackford Street Indianapolis, Indiana 46202-3274, U.S.A. Telephone 317-274-6891, FAX 317-274-4701 E-mail boyd@chem.iupui.edu ************************************************************ ************************************************* Ph. D Masao Masamura Department of Preventive Dentistry Okayama University Dental School Shikata-cho 2-5-1, Okayama Japan ************************************************* From chemistry-request@server.ccl.net Fri Jun 30 05:44:56 2000 Received: from mailrelay2.lrz-muenchen.de (mailrelay2.lrz-muenchen.de [129.187.254.102]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA06324 for ; Fri, 30 Jun 2000 05:44:50 -0400 Received: from olymp.cup.uni-muenchen.de by mailrelay2.lrz-muenchen.de for chemistry@ccl.net; Fri, 30 Jun 2000 11:44:40 +0200 Received: by olymp.cup.uni-muenchen.de (AIX 3.2/UCB 5.64/4.03) id AA50387; Fri, 30 Jun 2000 11:44:38 +0200 Date: Fri, 30 Jun 2000 11:44:37 +0200 (MEST) From: Stefan Seidler To: chemistry@ccl.net Subject: Re: surface area Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII > I would greatly appreciate if someone could help me to find any software > to calculate surface area of oligosaccharides. Look at the following URLs: ads (online service) http://www.embl-heidelberg.de/~gabdoull/ads/introduction.html http://www-z.embl-heidelberg.de:8080/ExternalInfo/wade/pub/soft/ADS GEPOL93 (GEometria POLihedro) http://inka.mssm.edu/endo/gepol93 http://comp.chem.umn.edu/amsol/index.html area/surface ftp://ccp4a.dl.ac.uk/pub/ccp4/ccp4 http://www.dl.ac.uk/CCP/CCP4/main.html Solvent Accessible Surface Area for the molecule in PDB format (C-Code) http://www.doe-mbi.ucla.edu/Services/ getarea http://www.scsb.utmb.edu/getarea/area_man.html http://www.scsb.utmb.edu/comp_biol.html/poster1/ mds.f http://www.biohedron.com naccess http://sjh.bi.umist.ac.uk/naccess.html serf.f URL in D R Flower (1997), SERF: A program for accessible surface area calculations, J.Mol. Graph. Mod. 15, 238-244 MOLCAD http://www.pc.chemie.tu-darmstadt.de/research/molcad/index.html Stefan Stefan.Seidler@cup.uni-muenchen.de From chemistry-request@server.ccl.net Fri Jun 30 08:24:51 2000 Received: from vytautas.vdu.lt (mail@vytautas.vdu.lt [193.219.38.33]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA07897 for ; Fri, 30 Jun 2000 08:24:48 -0400 Received: from vaidila.vdu.lt ([193.219.38.52] ident=root) by vytautas.vdu.lt with esmtp id 137zqD-0001jK-00; Fri, 30 Jun 2000 14:24:17 +0200 Received: from vaidila.vdu.lt (vejas.vdu.lt [193.219.38.82]) by vaidila.vdu.lt (8.9.3/8.9.3) with ESMTP id OAA06554; Fri, 30 Jun 2000 14:24:17 +0200 (GMT) Message-ID: <395D0FEC.BE07455F@vaidila.vdu.lt> Date: Fri, 30 Jun 2000 14:23:57 -0700 From: "art'" X-Mailer: Mozilla 4.7 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 To: Petr Toman CC: chemistry@ccl.net Subject: CCL:Overlap between MO and electronic coupling References: <200006291441.QAA03481@linus.imcm.cas.cz> Content-Type: text/plain; charset=koi8-r Content-Transfer-Encoding: 7bit Dear CCLers, In addition to Petr Toman queastion about overlap of MO I wanna ask: Can that estimated overlap between MO of two moelcules be treated as being propotional to electronic coupling between them ? Thanks to all. Answers will be summurised. Arturas Z. *Vytautas Magnus Universitu Ins. of Biochemistry Dept. of Biology Lab. of Enzymatic chemistry Vileikos 8 Mokslininku 12 LT-3035, Kaunas Vilnius Lithuania Lithuania From chemistry-request@server.ccl.net Fri Jun 30 09:25:16 2000 Received: from finch-post-11.mail.demon.net (finch-post-11.mail.demon.net [194.217.242.39]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA08241 for ; Fri, 30 Jun 2000 09:25:16 -0400 Received: from chmqst.demon.co.uk ([158.152.83.101] helo=daisy) by finch-post-11.mail.demon.net with esmtp (Exim 2.12 #1) id 1380n1-0008hF-0B for chemistry@www.ccl.net; Fri, 30 Jun 2000 13:25:04 +0000 From: "David Livingstone" Organization: ChemQuest To: chemistry@server.ccl.net Date: Fri, 30 Jun 2000 14:23:43 +0100 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: CCL:data set for QSAR tool evaluation Reply-to: davel@chmqst.demon.co.uk Message-ID: <395CAD6F.4878.960000@localhost> Priority: normal X-mailer: Pegasus Mail for Win32 (v3.12c) Hi Nicolas & Others ? > In order to fully evaluate a new soft tool designed to derive QSAR, > we're looking for a dataset of around 100 molecules which is > considered as a standard. If anyone could point us to references > or,better, websites. The QSAR and Modelling Society Website has a number of data sets. The address is: http://www.pharma.ethz.ch/qsar/ Hope this helps, Dave L. ------------------------------------------------------------------ D.J. Livingstone ChemQuest Delamere House, 1 Royal Crescent, Sandown. Isle of Wight UK PO36 8LZ Phone & Fax: +44 (0)1983 401793 e-mail davel@chmqst.demon.co.uk http://www.chmqst.demon.co.uk ------------------------------------------------------------------ From chemistry-request@server.ccl.net Fri Jun 30 05:02:20 2000 Received: from gensig.nibsc.ac.uk (gensig.nibsc.ac.uk [193.62.43.13]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA06200 for ; Fri, 30 Jun 2000 05:02:19 -0400 Received: from nibsc.ac.uk (dlinmf.nibsc.ac.uk [193.62.42.144]) by gensig.nibsc.ac.uk (980427.SGI.8.8.8/970903.SGI.AUTOCF) via ESMTP id KAA98540; Fri, 30 Jun 2000 10:02:01 +0100 (BST) Message-ID: <395C634A.5E8B38@nibsc.ac.uk> Date: Fri, 30 Jun 2000 10:07:22 +0100 From: Mark Forster Organization: NIBSC X-Mailer: Mozilla 4.05 [en] (Win95; I) MIME-Version: 1.0 To: Asim Kumar Debnath , chemistry@ccl.net Subject: Re: CCL:surface area References: <395B95DC.AF7BE827@nybc.org> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Asim Although designed primarily for use with proteins and not saccharides, I would suggest the NACCESS program by Simon Hubbard http://sjh.bi.umist.ac.uk/naccess.html It uses PDB format files and will produce absolute values of per atom and per residue solvent accessible area. The relative values (relative to a gly-X-gly tripeptide) obviously have no meaning for a carbohydrate and values of -999 are returned for these. Hope this helps Mark Asim Kumar Debnath wrote: > I would greatly appreciate if someone could help me to find any software > to calculate surface > area of oligosaccharides. > Thank you in advance. > > Asim > > -- > > ======================================================================= > > *** > *** > **** Asim K. Debnath, Ph.D. > **** Lindsley F. Kimball Research Institute > **** *** The New York Blood Center > **** **** 310 E 67 Th Street > **** ** **** New York, NY 10021 > **** **** **** Tel. (212) 570-3373 > **** ** **** Fax. (212) 570-3299 > **************** E-mail: adebnath@nybc.org > ************** > > ======================================================================== > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net -- Dr Mark J Forster Ph.D. Principal Scientist Informatics Laboratory National Institute for Biological Standards and Control Blanche Lane, South Mimms, Hertfordshire EN6 3QG, United Kingdom. Tel +44 (0)1707 654753 FAX +44 (0)1707 646730 E-mail mforster@nibsc.ac.uk From chemistry-request@server.ccl.net Fri Jun 30 08:55:12 2000 Received: from mail-b.bcc.ac.uk (mail-b.bcc.ac.uk [144.82.100.22]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA08109 for ; Fri, 30 Jun 2000 08:55:11 -0400 Received: from pat.biochem.ucl.ac.uk by mail-b.bcc.ac.uk with SMTP (XT-PP) with ESMTP; Fri, 30 Jun 2000 13:54:13 +0100 Received: from bsmir18 (bsmir18 [128.40.46.21]) by pat.biochem.ucl.ac.uk (8.9.3/8.9.3) with SMTP id NAA00626 for ; Fri, 30 Jun 2000 13:54:45 +0100 Date: Fri, 30 Jun 2000 13:54:44 +0100 (BST) From: Irene Nobeli X-Sender: nobeli@bsmir18 To: Computational Chemistry List Subject: Re: Molecule of the Month - July - Thalidomide In-Reply-To: <4.2.0.58.20000630113511.00a8a100@fluo.univ-lemans.fr> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I believe (but I am not 100% sure) that Roald Hoffmann has given an interesting discussion of the crystalline forms of thalidomide in his book "The same and not the same" (original title was probably "Sein und Schein"). If you have access to it (very likely to be found in a university library), have a quick look. Regards, I. ------------------------------------------------ Irene (Irilenia) Nobeli Biomolecular Structure and Modelling Unit Department of Biochemistry and Molecular Biology University College London Darwin Building Gower Street London WC1E 6BT nobeli@biochem.ucl.ac.uk tel. 020 7679 2171 fax. 020 7679 7193 >>> The greatest proof of the existence of intelligent life outside Earth is that they haven't contacted us yet. <<<< From chemistry-request@server.ccl.net Fri Jun 30 11:30:14 2000 Received: from firewall2.cfdrc.com (root@host-208-166-121-13.cfdrc.com [208.166.121.13]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA08772 for ; Fri, 30 Jun 2000 11:30:14 -0400 Received: from cfdrc.com (dxspc.cfdrc.com [192.77.87.143]) by firewall2.cfdrc.com (8.9.3/8.9.3) with ESMTP id KAA31597 for ; Fri, 30 Jun 2000 10:30:00 -0500 Message-ID: <395CBD49.CAB0F6EF@cfdrc.com> Date: Fri, 30 Jun 2000 10:31:21 -0500 From: Debasis Sengupta X-Mailer: Mozilla 4.7 [en] (WinNT; U) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: G98 for Windows, need info Content-Type: multipart/mixed; boundary="------------DACDB49B89C7DF41393B7B80" This is a multi-part message in MIME format. --------------DACDB49B89C7DF41393B7B80 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi Everybody, I am trying collect some info (advantage/disadvantage, speed, comparison with UNIX etc) about performance of Gaussian 98 with Windows98/NT. Your suggestions will be helpful. Thanks. ==================================================== Debasis Sengupta, Ph.D (Computational Chemistry) CFD Research Corporation 215, Wynn Drive, Huntsville, AL-35805 Ph: 256-726-4944 Fax: 256-7264806 ==================================================== --------------DACDB49B89C7DF41393B7B80 Content-Type: text/x-vcard; charset=us-ascii; name="dxs.vcf" Content-Transfer-Encoding: 7bit Content-Description: Card for Debasis Sengupta Content-Disposition: attachment; filename="dxs.vcf" begin:vcard n:Sengupta;Debasis tel;fax:256 726 4806 tel;work:256 726 4944 x-mozilla-html:FALSE adr:;;;;;; version:2.1 email;internet:dxs@cfdrc.com fn:Debasis Sengupta end:vcard --------------DACDB49B89C7DF41393B7B80-- From chemistry-request@server.ccl.net Fri Jun 30 11:49:29 2000 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA00397 for ; Fri, 30 Jun 2000 11:49:29 -0400 Received: from arlen.ccl.net (arlen.ccl.net [192.148.249.10]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id LAA18203; Fri, 30 Jun 2000 11:44:45 -0400 (EDT) From: Jan Labanowski Received: (from jkl@localhost) by arlen.ccl.net (8.8.6/8.8.6) id LAA16312; Fri, 30 Jun 2000 11:44:45 -0400 (EDT) Date: Fri, 30 Jun 2000 11:44:45 -0400 (EDT) Message-Id: <200006301544.LAA16312@arlen.ccl.net> To: chemistry@ccl.net Cc: jkl@ccl.net Subject: 00.11.11 Int Conf Elementary Processes Molec-Metal Surface Interact INTERNATIONAL CONFERENCE ON ELEMENTARY PROCESSES IN MOLECULE-METAL SURFACE INTERACTIONS San Juan, Puerto Rico, Nov. 11-15 The PET-CCM team would like to bring to your attention the above conference, of major potential relevance to DoD and academic researchers engaged in the study of gas/metal chemisorption, catalysis and erosion/corrosion processes. For conference information and registration, see: http://web.uprr.pr/icep/main.html The conference will be held at the hotel San Juan Grand Beach Resort & Casino, San Juan, Puerto Rico, USA, from Saturday, November 11 to Wednesday, November 15, 2000. The objective of the meeting is to review the latest and most significant experimental and theoretical advances in small molecule-metal surface interaction relevant to fuel cell and metal surface erosion processes. The scientific program will include invited and contributed oral presentations and posters. INVITED SPEAKERS: A. B. Anderson (Case Western U.) S. Bernasek (Princeton U.) E. A. Carter (UCLA) C. R. Cabrera (U. of Puerto Rico) J. Feliu (U. of Alicante) A. Fujishima (U. of Tokyo) K. M. Glassford (MSI, Inc.) D. W. Goodman (Texas A&M U.) J. Hafner (U. of Vienna) K. Hirao (U. of Tokyo) D. A. King (Cambridge U.) C. Lamy (U. of Poitiers) A. Miyamoto (Tohoku U.) R. Mowrey (Naval Research Lab) J. K. Norskov (Tech. U. of Denmark) D. R. Salahub (NRC, Canada) M. Scheffler (Fritz-Haber Inst., Berlin) U. Stimming (TU-Munich) A. Wieckowski (U. of Illinois) J. T. Yates, Jr. (U. of Pittsburgh) F. Zaera (UC-Riverside) Organizing Committee Cary F. Chabalowski, Army Research Laboratory (Chairman) Carlos R. Cabrera, University of Puerto Rico Margaret M. Hurley, Ohio Supercomputer Center Yasuyuki Ishikawa, University of Puerto Rico Jerzy Leszczynski, Jackson State University Current support: University of Puerto Rico, Army Research Office, Office of Naval Research, Jackson State University Computational Center for Molecular Structure and Interactions, Army Research Laboratory, DoD High Performance Modernization Office. Contacts: evelyn@adam.uprr.pr - Conference coordinator icep@web.uprr.pr - ICEP (for information, abstract submissions, etc.) ishikawa1@hotmail.com - Website designer (please report any typographical errors, broken links, or any other problems with the website) From chemistry-request@server.ccl.net Fri Jun 30 11:51:27 2000 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA00417 for ; Fri, 30 Jun 2000 11:51:27 -0400 Received: from arlen.ccl.net (arlen.ccl.net [192.148.249.10]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id LAA18327; Fri, 30 Jun 2000 11:46:43 -0400 (EDT) From: Jan Labanowski Received: (from jkl@localhost) by arlen.ccl.net (8.8.6/8.8.6) id LAA16332; Fri, 30 Jun 2000 11:46:43 -0400 (EDT) Date: Fri, 30 Jun 2000 11:46:43 -0400 (EDT) Message-Id: <200006301546.LAA16332@arlen.ccl.net> To: chemistry@ccl.net Cc: jkl@ccl.net Subject: 00.08.17 Aspects of Electronic and nanomaterials Modeling, Dayton, OH ASPECTS OF ELECTRONIC AND NANOMATERIALS MODELING Special session in the MAPINT 2000 Meeting Dayton OH, August 17, 2000 The Programming Environment and Training (PET) initiative within the Department of Defense High Performance Computing Modernization Program is pleased to announce a day long meeting on material science modeling as applied to current engineering issues in electronic devices, nanostructures and MEMS. This session is part of a three day symposium entitled Multidisciplinary Applications and Interoperable Computing (MAPINT 2000). When: 1:30 - 6:00 p.m. August 17, 2000 Where: The Engineers Club of Dayton, 110 East Monument Ave., Dayton, OH 45402 The focus / prospectus of this session will be to: - discuss important DoD issues relating to computational modeling of electronic and nanoelectronic materials - explore the interdisciplinary multiscale nature of materials design for electronic devices and microscopic electrical / mechanical systems - promote collaboration between the DoD, academic and industrial research communities to address these important research objectives AGENDA: 1:30 - 2:00 p.m. Dan Johnstone (AFOSR) "3D Superlattices" 2:00 - 2:30 p.m. Anna Balazs (Pittsburgh) "Behavior of Nanoscopic Rods in a Polymer Blend: Implications for Creating Conducting Pathways in Composites" 2:30 - 3:00 p.m. William A. Goddard (CalTech) "Multiscale modeling (from first principles to continuum) for Electronic and Nanoelectronic Materials" 3:00 - 3:30 p.m. David Ceperley (UIUC) "Quantum Monte Carlo Methods for Studying Electron Correlation" 3:30 - 4:00 p.m. break 4:00 - 4:30 p.m. Narayana Aluru (UIUC) "Meshless Computational Methods for Analysis of MEMS and Bio-MEMS" 4:30 - 5:00 p.m. Farid Abraham (IBM) "Cracking a Tough Nut with a Big Computer: Computer Simulation of Rapid Materials Failure" 5:00 - 5:30 p.m. Priya Vashishta (LSU) "Multimillion atom MD simulation of silicon/silicon nitride nanopixel and interfacial fracture" 5:30 - 6:00 p.m. Shashi Karna (AFRL) "First Principles Atomic Scale Simulations in Nanoelectronics: Successes and Challenges" REGISTRATION: Please Register Online at: http://www.asc.hpc.mil/PET/MAPINT/MAPINT2000/registration.html Early Registration (prior to Aug. 5, 2000): Full MAPINT registration (Aug. 15-17) ........... $250.00 Single Day registration ......................... $125.00 Late Registration (Aug. 5, 2000 and beyond): Full MAPINT registration (Aug. 15-17) ........... $300.00 Single Day registration ......................... $150.00 Unfonrtunately credit cards can not be processed. Payment in the form of check payable to "Wright Technology Network" must be sent to: Gerard Kozak, OSC USAF ASC/HP 2435 5th Street, Bldg. 676 Wright-Patterson AFB, OH 45433-7802 ACCOMODATIONS: The symposium hotel is: Crowne Plaza Dayton Hotel 33 East Fifth Street Dayton, Ohio 45402 (937) 224-0800 Please make your reservations early and ask for the MAPINT Symposium group rate. The block of rooms and rate cannot be guaranteed after Monday, July 24, 2000. Other accomodations can be found at: http://www.activedayton.com/partners/cvb/accom.html MORE INFORMATION: Session Web Page: http://www.arl.hpc.mil/PET/cta/ccm/workshops/map00 MAPINT Main Page: http://www.asc.hpc.mil/PET/MAPINT/MAPINT2000/ Directions to Dayton Engineers Club: http://www.asc.hpc.mil/PET/MAPINT/MAPINT2000/e_club.html Directions to Crowne Plaza: http://www.asc.hpc.mil/PET/MAPINT/MAPINT2000/directions.htm If you have any further questions, please feel free to contact the session organizers at: Gerry Lushington gerald@ccl.net 614-292-6036 Paul Sotirelis sotireli@asc.hpc.mil 937-255-2715 x219 Jean Blaudeau blaudejp@asc.hpc.mil 937-255-4064 x474 Or the MAPINT coordinator at: Gerard Kozak zak@ccl.net 937-255-6724 x518 From chemistry-request@server.ccl.net Fri Jun 30 18:53:11 2000 Received: from pierce.llnl.gov (pierce.llnl.gov [128.115.41.100]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA02566 for ; Fri, 30 Jun 2000 18:53:11 -0400 Received: from giants.llnl.gov (giants.llnl.gov [128.115.249.1]) by pierce.llnl.gov (8.8.8/LLNL-3.0.2/llnl.gov-5.1) with ESMTP id PAA27500 for ; Fri, 30 Jun 2000 15:51:10 -0700 (PDT) Received: from oxygen.llnl.gov (oxygen.llnl.gov [128.115.14.42]) by giants.llnl.gov (8.9.3/8.9.3/LLNL-4.0) with ESMTP id PAA09695 for ; Fri, 30 Jun 2000 15:51:09 -0700 (PDT) Received: from [128.115.64.2] (winfield.llnl.gov [128.115.64.2]) by oxygen.llnl.gov (8.9.3+Sun/8.9.1) with ESMTP id PAA24049 for ; Fri, 30 Jun 2000 15:54:08 -0700 (PDT) Mime-Version: 1.0 X-Sender: gee@oxygen.llnl.gov Message-Id: Date: Fri, 30 Jun 2000 15:51:09 -0700 To: chemistry@ccl.net From: Richard Gee Subject: Charmm Content-Type: text/plain; charset="us-ascii" ; format="flowed" Dear all, I recently decided to use Charmm to do MD on fluoropolymers, and can find no information, examples, etc. on using Charmm for such a purpose. Does anyone out there use Charmm for synthetic polymer simulations? If so, any references, databases, websites, etc. would be appreciated. In fact, if anyone could send "rtf", "prm", etc type files, for synthetic polymer residues, I would be grateful! Best regards, ________________________________________________________________________ Richard Gee Chemistry and Materials Science Directorate Lawrence Livermore National Laboratory University of California 7000 East Avenue, MS L-268 Livermore, CA, USA 94551 Phone: (925) 423-1177 Fax: (925) 422-6810 email: gee10@llnl.gov ________________________________________________________________________ From chemistry-request@server.ccl.net Fri Jun 30 20:35:25 2000 Received: from homer.reed.edu (homer.reed.edu [134.10.15.82]) by server.ccl.net (8.8.7/8.8.7) with SMTP id UAA02938 for ; Fri, 30 Jun 2000 20:35:25 -0400 Received: from isis.reed.edu ([134.10.2.1] verified) by homer.reed.edu (Stalker SMTP Server 1.7) with ESMTP id S.0000271298 for ; Fri, 30 Jun 2000 17:35:23 -0700 Message-id: <12463520@isis.reed.edu> Date: 30 Jun 2000 17:35:21 PDT From: Alan.Shusterman@directory.reed.edu (Alan Shusterman) Subject: Are atoms spherical? To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Disposition: inline Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id UAA02939 Programs like Spartan produce nonspherical isodensity surfaces for many atoms (for example, any of the halogens). I would like to know if this outcome is physically reliable, i.e., are only some atoms spherical? I can see why the computational programs yield nonspherical electron density distributions. This is because a UHF or UDFT calculation on fluorine (5 valence p electrons) assigns 2 electrons to p_x, 2 electrons to p_y, but only 1 electron to p_z. But is this physically realistic? I'll summarize answers after July 4th. -Alan ==== Alan Shusterman Department of Chemistry Reed College Portland, OR