From GLASSER@AURUM.CHEM.WITS.AC.ZA Mon Aug 25 03:19:53 1997 Received: from caesar.wits.ac.za for GLASSER@AURUM.CHEM.WITS.AC.ZA by www.ccl.net (8.8.3/950822.1) id DAA18329; Mon, 25 Aug 1997 03:07:33 -0400 (EDT) Received: from aurum.chem.wits.ac.za (aurum.chem.wits.ac.za [146.141.18.2]) by caesar.wits.ac.za (8.8.5/8.8.5) with ESMTP id JAA06905 for ; Mon, 25 Aug 1997 09:09:16 +0200 (GMT) Received: from CHEMISTRY/SpoolDir by aurum.chem.wits.ac.za (Mercury 1.20); 25 Aug 97 09:10:43 GMT +2:00 Received: from SpoolDir by CHEMISTRY (Mercury 1.20); 25 Aug 97 09:10:39 GMT +2:00 From: "Leslie Glasser" Organization: CHEMISTRY - WITS UNIVERSITY To: chemistry@www.ccl.net Date: Mon, 25 Aug 1997 09:10:36 GMT + 2:00 Subject: Parameterization Tools Priority: normal X-mailer: Pegasus Mail v3.22 Message-ID: <52AD35A73F5@aurum.chem.wits.ac.za> Dear All: Further to David Reichert's summary mailing on Parameterization Tools for Force Fields, I would like to add WMIN, by W. Busing (Oak Ridge), which can handle both isolated molecules and crystal systems. It is a little 'ancient' (1984) and a somewhat awkward to set up, but is still in use because of its great versatility and completeness. We have recently placed a version, WMM2, in QCPE (see A Lopis, L Glasser & F Marsicano in QCPE Bulletin, 17(2) 1997 - QCPE 673) which fully implements the MM2 force field (with extensions for organo- metallics). Leslie ============================================================== (Prof.) Leslie Glasser Dept. of Chemistry E-mail: glasser@aurum.chem.wits.ac.za Univ. of Witwatersrand Tel: Intl + 27 11 716-2070 P. O. WITS 2050 Fax: Intl + 27 11 339-7967 South Africa Home Pages: University http://sunsite.wits.ac.za Chemistry http://www.chem.wits.ac.za ====================================================================== From kelterer@fptchsg01.tu-graz.ac.at Mon Aug 25 05:19:52 1997 Received: from fptchsg01.tu-graz.ac.at for kelterer@fptchsg01.tu-graz.ac.at by www.ccl.net (8.8.3/950822.1) id EAA18585; Mon, 25 Aug 1997 04:33:54 -0400 (EDT) Received: (from kelterer@localhost) by fptchsg01.tu-graz.ac.at (950413.SGI.8.6.12/950213.SGI.AUTOCF) id KAA28468 for chemistry@www.ccl.net; Mon, 25 Aug 1997 10:34:13 +0200 Date: Mon, 25 Aug 1997 10:34:13 +0200 From: kelterer@fptchsg01.tu-graz.ac.at (Anne-Marie Kelterer) Message-Id: <199708250834.KAA28468@fptchsg01.tu-graz.ac.at> To: chemistry@www.ccl.net Subject: xmol.sgi Dear CCL-Netters, I had some problems to run the XMol-program on a SGI. After getting the xmol.tar and xmol.sgi files and after installing them, the program aborts with the message: Cannot execute binary file /usr/local/bin/xmol - Exec format error The privileges of this exe-file were ok. Can someone help me with his practical experience? Thanks in advance. Dr. Anne-Marie Kelterer Institut fuer Physikalische und Theoretische Chemie Technical University of Graz Brockmanngasse 27, A-8010 Graz, Austria Fax: +43 316 873 8720 email: kelterer@fptchsg01.tu-graz.ac.at From David.Mosley@fundp.ac.be Mon Aug 25 06:19:53 1997 Received: from spsrv.scf.fundp.ac.be for David.Mosley@fundp.ac.be by www.ccl.net (8.8.3/950822.1) id GAA18896; Mon, 25 Aug 1997 06:12:09 -0400 (EDT) Received: from [138.48.16.108] (cta-dhm.scf.fundp.ac.be [138.48.16.108]) by spsrv.scf.fundp.ac.be (AIX4.2/UCB 8.7/8.7) with ESMTP id MAA27682 for ; Mon, 25 Aug 1997 12:10:00 +0200 (DFT) Date: Mon, 25 Aug 1997 12:10:00 +0200 (DFT) X-Sender: dmosley@spsrv.scf.fundp.ac.be Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: David Mosley Subject: New Book Announcement New Book Announcement: * Exploring Aspects of Computational Chemistry * * Concepts and Exercises * * * * Jean-Marie Andre, David H. Mosley, Marie-Claude Andre, * * Benoit Champagne, Enrico Clementi, Joseph G. Fripiat, * * Laurence Leherte, Lorenzo Pisani, * * Daniel P. Vercauteren, Marjan Vracko * * * * Presses Universitaires de Namur * * ISBN: 2-87037-249-3 * * * * Available: August, 1997 * * * The theoretical and computational approach to the study of molecular structure and properties plays an increasingly important role in all aspects of mainstream chemistry. The volume of "Exploring Aspects of Computational Chemistry: Concepts" gives a broad outline of the theory of several important areas of ab initio molecular and polymer quantum chemistry, and its application in chemical research. The sister volume, "Exercises", demonstrates the use of the theory in practice, through calculations carried out by hand, short programs, or available computational chemistry software. Taken together, the two volumes provide a practical introduction to computational quantum chemistry, with the emphasis on analysis and understanding, and bridging the gap between 'abstract' theory and the tendency towards 'black-box' computational codes. Further details, tables of contents, and ordering information are available on the WWW at: http://www.chimie.fundp.ac.be/cta/eacc/eacc.html :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: Dr. David H. MOSLEY Laboratoire de Chimie Theorique Appliquee Facultes Universitaires Notre-Dame de la Paix rue de Bruxelles, 61 B-5000 NAMUR BELGIUM Tel: (+32) 81 72 45 54 FAX: (+32) 81 72 45 67 E-mail: David.Mosley@fundp.ac.be :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: From grzybek@athena.chemie.uni-erlangen.de Mon Aug 25 07:19:55 1997 Received: from athena.chemie.uni-erlangen.de for grzybek@athena.chemie.uni-erlangen.de by www.ccl.net (8.8.3/950822.1) id HAA19086; Mon, 25 Aug 1997 07:02:12 -0400 (EDT) Received: from localhost by athena.chemie.uni-erlangen.de via SMTP (951211.SGI.8.6.12.PATCH1502/951211.SGI.AUTO) id NAA17821; Mon, 25 Aug 1997 13:02:08 +0200 Date: Mon, 25 Aug 1997 13:02:08 +0200 (MDT) From: Stefan Grzybek To: Anne-Marie Kelterer cc: chemistry@www.ccl.net Subject: Re: CCL:xmol.sgi In-Reply-To: <199708250834.KAA28468@fptchsg01.tu-graz.ac.at> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Mon, 25 Aug 1997, Anne-Marie Kelterer wrote: > Dear CCL-Netters, > I had some problems to run the XMol-program on a SGI. > After getting the xmol.tar and xmol.sgi files and after > installing them, the program aborts with the message: > Cannot execute binary file > /usr/local/bin/xmol - Exec format error > The privileges of this exe-file were ok. > Can someone help me with his practical experience? > Thanks in advance. The binary format of the xmol executable is probably in COFF-format (run 'file /usr/local/bin/xmol'). COFF binaries are only supported by the operating system up to IRIX 5.3. IRIX 6.x can't run those binaries :-(. There is _NO_ possibility to have COFF-binaries execute under IRIX 6.x. You have to try to get an ELF-executable instead. Hope this helps, Stefan Grzybek --- | Dr. Stefan Grzybek email: grzybek@ruf.uni-freiburg.de | | grzybek@athena.chemie.uni-erlangen.de | | http://athena.chemie.uni-erlangen.de/~grzybek | | Universitaet Freiburg, Institut fuer Biologie II, Biochemie | | der Pflanzen, Schaenzlestr. 1, D-79104 Freiburg, Germany | | Voice: +49 +761 203-2703 or -2796, Fax: +49 +761 203-2601 | From dsmith@CTCnet.Net Mon Aug 25 09:20:08 1997 Received: from home.ctcnet.net.CTCnet.Net for dsmith@CTCnet.Net by www.ccl.net (8.8.3/950822.1) id JAA19563; Mon, 25 Aug 1997 09:03:14 -0400 (EDT) Received: from fock by home.ctcnet.net.CTCnet.Net (SMI-8.6/SMI-SVR4) id JAA13702; Mon, 25 Aug 1997 09:02:31 -0400 Message-Id: <3.0.1.32.19970825085920.009c4898@pop.dasgroup.com> X-Sender: dsmith@pop.dasgroup.com X-Mailer: Windows Eudora Light Version 3.0.1 (32) Date: Mon, 25 Aug 1997 08:59:20 -0400 To: CHEMISTRY@www.ccl.net From: "Douglas A. Smith Ph.D." Subject: Re: CCL:Computational Chemistry & Nanotechnology In-Reply-To: <33FD44B4.41C6@am.vesta> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Peter: The reply command did not like your address so I am posting to CCL. A quick search of my Endnotes data base shows the following: Tuzun, Robert E., Noid, Donald W., Sumpter, Bobby G., "The Dynamics of Molecular Bearings" in Nanotechnology, 1995, vol 6, pp. 64-74. ibid., "Dynamics of a Laser Driven Molecular Motor" in Nanotechnology, 1995, vol 6, pp. 52-63. My Netscape bookmarks include: NANOSCI - The World of Nanotechnology at http://www.nanothinc.com/nanosci/nstoc.html Nanotechnology - Technology page at http://www.dvtech.com/pages/TecNANO.htm Nanotechnology, NanoScale and Molecular Media-Welcome to Nanothinc at http://www.nanothinc.com/ I would also like a summary of any other replies. At 09:50 AM 8/22/97 +0200, you wrote: > > >Dear CCL-ers, >I am interested in computational chemistry applications in >nanotechnology. >If you know references, names, homepages, please send them to me and I >will send a summary to the CCL. Thanks very much, >Peter >Grootenhuis >________________________________________________________________________ > Dr. Peter D.J. Grootenhuis | > N.V. Organon / CMC Dept. RK2337 | Phone : +31-412-661920 > P.O. Box 20 / 5340 BH Oss | Fax : +31-412-662539 > The Netherlands | E-mail:p.grootenhuis@organon.oss.akzonobel.nl >__________________________________|_____________________________________ > > >--- >Administrivia: This message is automatically appended by the mail exploder: >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html >--- > > > -- Dr. Douglas A. Smith, President and CEO | voice: (814) 255-7859 The DASGroup, Inc. | fax: (814) 255-3517 1732 Lyter Drive, 2nd Floor | email: dsmith@dasgroup.com Johnstown, PA 15905 | WWW: http://www.dasgroup.com Contract R&D specialists in modeling, simulation, and synthesis for chemistry, materials science, and biotechnology. From agiss.com!joelp@agiss.com Mon Aug 25 10:19:56 1997 Received: from resudox.net for agiss.com!joelp@agiss.com by www.ccl.net (8.8.3/950822.1) id JAA19755; Mon, 25 Aug 1997 09:31:11 -0400 (EDT) Received: from agiss.UUCP (uucp@localhost) by resudox.net (8.8.5/8.7.3/resudox) with UUCP id IAA01283 for chemistry@www.ccl.net; Mon, 25 Aug 1997 08:20:23 -0400 Received: from joelpc.agiss.com () by agiss.com (4.1/SMI-4.1) id AA12303; Mon, 25 Aug 97 09:00:53 EDT Received: by joelpc.agiss.com with Microsoft Mail id <01BCB136.FD0BF1A0@joelpc.agiss.com>; Mon, 25 Aug 1997 09:12:19 -0400 Message-Id: <01BCB136.FD0BF1A0@joelpc.agiss.com> From: Joel Polowin To: "'chemistry@www.ccl.net'" Subject: Re: HyperNMR Date: Mon, 25 Aug 1997 09:12:17 -0400 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Adnan Hazar wrote: > "There are too many NMR atoms [37]. You may not be able > to complete the spectral calculation." > As I have been communicating with the software company the problem is > that there are too many NMR atoms for the PC configuration I have. > Although, > I recently upgraded the memory to 64Mb, still not enough simply bec \ > there > are 2^37 (1.37xE+11) spin states which require a lot of memory. > I'd appreciate any comments which would help me to tackle this problem > either at the software or hardware level. Hardware level: nothing you can do; that kind of memory simply can't be packed into a PC. Software level: You may be able to reduce the number of spin states by marking some protons as rotationally equivalent, such as the three protons on a methyl group. (Use with caution: for example, the six protons on two different methyl groups are not necessarily all equivalent to each other!) Apart from that, your best bet is probably to calculate the spectrum for only part of the system at a time and then take the total spectrum as being the sum of the spectra of the parts. Joel Polowin joelp@agiss.com From herrmann@hermes.informatik.uni-stuttgart.de Mon Aug 25 11:19:58 1997 Received: from ifi.informatik.uni-stuttgart.de for herrmann@hermes.informatik.uni-stuttgart.de by www.ccl.net (8.8.3/950822.1) id KAA20188; Mon, 25 Aug 1997 10:41:21 -0400 (EDT) Received: by agamemnon.informatik.uni-stuttgart.de with ESMTP; Mon, 25 Aug 1997 16:40:01 +0200 (MET DST) Received: (from herrmann@localhost) by odysseus.informatik.uni-stuttgart.de (8.8.5/8.8.5) id QAA13624; Mon, 25 Aug 1997 16:39:59 +0200 (MET DST) Date: Mon, 25 Aug 1997 16:39:59 +0200 (MET DST) Message-Id: <199708251439.QAA13624@odysseus.informatik.uni-stuttgart.de> From: Frank Herrmann To: mao@csb0.IPC.PKU.EDU.CN CC: CHEMISTRY@www.ccl.net In-reply-to: (message from Fenglou Mao on Mon, 25 Aug 1997 09:22:39 -0700 (PDT)) Subject: Re: CCL:scientific calculation functions Dear FengLou, I have some links on my Homepage under the Headline "COMPUTER SCIENCE AND MATHEMATICS". See the signature. Regards, --------------------------------------------------------------------- Frank Herrmann, Computer Scientist, PhD Student Institute of Parallel and Distributed High-Performance Systems (IPVR) University of Stuttgart Breitwiesenstrasse 20-22 D-70565 Stuttgart (Germany) Tel: (49) 711-7816-358, FAX: (49) 711-7816-250 email: Frank.Herrmann@informatik.uni-stuttgart.de http://www.informatik.uni-stuttgart.de/ipvr/bv/personen/herrmann.html --------------------------------------------------------------------- - Future is alterable but unknown - - Past is known but unalterable - --------------------------------------------------------------------- From laaksone@csc.fi Mon Aug 25 11:44:35 1997 Received: from voxopm.minedu.fi for laaksone@csc.fi by www.ccl.net (8.8.3/950822.1) id KAA20253; Mon, 25 Aug 1997 10:55:37 -0400 (EDT) Received: from laaksonen.csc.fi (laaksonen.csc.fi [193.166.1.75]) by voxopm.minedu.fi (8.8.5/8.8.5/CSC/SGI-2.59) with SMTP id RAA11049 for ; Mon, 25 Aug 1997 17:55:37 +0300 (EET DST) Date: Mon, 25 Aug 1997 17:55:35 +0300 (GFT Daylight Time) From: Leif Laaksonen To: chemistry@www.ccl.net Subject: gOpenMol is available Message-ID: X-X-Sender: laaksone@voxopm.csc.fi MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, The gOpenMol program version 1.0 alpha3 for the analysis of MD trajectories and the display of molecular systems is available at: http://laaksonen.csc.fi/gopenmol/ Ready made binaries are available for: (1) Windows 95/NT (2) Dec OSF (3) IBM AIX (4) Linux (5) SGI IRIX The gOpenMol program is carried further from the SCARECROW program. gOpenMol reads several coordinate and trajectory formats. Using the included filters it is also possible to display molecular vibrations, orbitals, densities ... Enjoy. Regards, -leif laaksonen ------------------------------------------------------------------- Leif Laaksonen | Center for Scientific Computing | Phone: 358 9 4572378 P.O. Box 405 | Mobile: 358 400425203 FIN-02101 Espoo | Telefax: 358 9 4572302 FINLAND | Mail: Leif.Laaksonen@csc.fi -------- URL: http://laaksonen.csc.fi/leif.laaksonen.html --------- From Krys.Radacki@ac.rwth-aachen.de Mon Aug 25 14:20:03 1997 Received: from mail.rwth-aachen.de for Krys.Radacki@ac.rwth-aachen.de by www.ccl.net (8.8.3/950822.1) id NAA20992; Mon, 25 Aug 1997 13:39:54 -0400 (EDT) Received: from zosia.dorf.rwth-aachen.de by mail (PMDF V5.0-8 #23726) id <01IMV9RHDVE28WX7LN@mail> for chemistry@www.ccl.net; Mon, 25 Aug 1997 19:40:05 +0200 Date: Mon, 25 Aug 1997 19:39:43 +0200 From: Krzysztof Radacki Subject: amd k6 SPECint and SPECfp X-Sender: kradacki@mail.rwth-aachen.de To: chemistry@www.ccl.net Message-id: <3.0.2.32.19970825193943.007a3800@mail.rwth-aachen.de> MIME-version: 1.0 X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.2 (32) Content-type: text/plain; charset="us-ascii" Content-transfer-encoding: 7BIT Could someone write me AMD-K6 SPECint and SPECfp values? On www-page of AMD i couldn't find it. Also at adress to web-master or client-service I've obtained only stnadart-automatic message. Thanks regards Krzys Radacki _________________________---------------------------------------------------- ------------------------- e-mail: Krys.Radacki@ac.RWTH-Aachen.DE --- ----------------------------------------------------------------------------- From smb@smb.chem.niu.edu Mon Aug 25 16:19:58 1997 Received: from cz2.chem.niu.edu for smb@smb.chem.niu.edu by www.ccl.net (8.8.3/950822.1) id PAA21398; Mon, 25 Aug 1997 15:47:26 -0400 (EDT) Received: from cz.chem.niu.edu by cz2.chem.niu.edu via SMTP (920330.SGI/920502.SGI.AUTO) for CHEMISTRY@www.ccl.net id AA13411; Mon, 25 Aug 97 14:33:45 -0500 Received: from smb.chem.niu.edu by cz.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:CHEMISTRY@www.ccl.net) id AA21633; Mon, 25 Aug 97 14:45:25 -0500 Received: from smb by smb.chem.niu.edu via SMTP (940816.SGI.8.6.9/940406.SGI) for id OAA11792; Mon, 25 Aug 1997 14:48:25 -0500 Sender: smb@smb.chem.niu.edu Message-Id: <3401E189.1372@smb.chem.niu.edu> Date: Mon, 25 Aug 1997 14:48:25 -0500 From: Steven Bachrach X-Mailer: Mozilla 3.01 (X11; I; IRIX 5.3 IP12) Mime-Version: 1.0 To: computational chemistry list Subject: ECCC4 Reminder Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit The Fourth Electronic Computational Chemistry Conference will be held on the internet this November, 1997. As a reminder, the closing date for receipt of abstracts is SEPTEMBER 26, 1997. Complete information on the conference, including the procedure for submitting an abstract, is available at http://hackberry.chem.niu.edu/ECCC4/ Questions and/or comments can be sent directly to me. Steve -- Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 From tvd@msi.com Mon Aug 25 17:19:59 1997 Received: from bioc1.msi.com for tvd@msi.com by www.ccl.net (8.8.3/950822.1) id QAA21563; Mon, 25 Aug 1997 16:50:07 -0400 (EDT) Received: by bioc1.msi.com (5.64/0.0) id AA07058; Mon, 25 Aug 97 13:50:06 -0700 Received: from biff.msi.com(146.202.0.225) by bioc1.msi.com via smap (V2.0) id xma007054; Mon, 25 Aug 97 13:50:04 -0700 Received: from win95-pc.msi.com by biff.biosym.com (4.1/SMI-4.1) id AA22321; Mon, 25 Aug 97 13:48:52 PDT Message-Id: <3.0.32.19970825135206.00df8a5c@146.202.0.225> X-Sender: tvd@146.202.0.225 X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Mon, 25 Aug 1997 13:52:11 +0100 To: CHEMISTRY@www.ccl.net From: Ton van Daelen Subject: Cerius2 Software Developer's Kit workshop at ACS Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" MSI is organizing two workshops at the ACS that might interest some of you. The official announcement for these events follows. With best regards - Ton van Daelen ============================================== Cerius2 Software Developer's Kit Workshops ACS Las Vegas Rm N-233, Las Vegas Convention Center September 10, 1997 Session I: 9:00am-11:00am Session II: 2:00am-4:00am During the ACS meeting in Las Vegas MSI is organizing two workshops on the Cerius2 software developer's toolkit (C2.SDK). C2.SDK allows you to plug your own chemistry applications into MSI's Cerius2 modeling environment. You can link in existing software or develop entirely new applications. You concentrate on the scientific side of your program and C2.SDK takes care of the molecular graphics, window management, and data visualization. C2.SDK is used to develop scientific applications that solve research problems in fields including polymer science, rational drug design, combinatorial chemistry, catalysis, chemical reactions, and protein chemistry. The C2.SDK toolkit consists of a rich API set dealing with all aspects of interfacing chemistry codes, including GUI design, structure visualization, graphing, and volumetric display. Applications can be written in FORTRAN, C, or C++. The seminar will also discuss imminent SDK extensions that allow you to run applications through the internet, or an intranet, from a web browser interface on your desktop computer (PC, or MAC). In addition, we will demonstrate the use of C2.Tcl, the scripting language for the Cerius2 interface, for simple customization of routine modeling operations. C2.Tcl is based on the standard Tcl scripting language, it lets you put together a simple application with its own graphical user interface in a matter of minutes. C2.Tcl aids in all aspects of molecular modeling, in particular in drug design and protein analysis. For more information about C2.SDK and C2.Tcl: http://www.msi.com/support/sdk/ The seminar is offered free of charge. Because space is limited, attendance is by registration only. For more information visit the following URL: http://www.acs.org/meetings/lasvegas/exhwksp.html As the advanced deadline for signing up has passed, you can sign up by sending email to Cindy Dudy at cxd@msi.com. Please indicate which of the two sessions you would like to attend. Ton van Daelen, Ph.D. Product Manager Software Developer's Kit __o E: tvd@msi.com _`\<,_ Molecular Simulations, Inc P: -1-619-546-5329 (*)/ (*) 9685 Scranton Road F: -1-619-458-0136 /\/\/\/\/\/\ San Diego, CA 92121 W: http://www.msi.com Check out What's New in SDK on the SDK web pages at http://www.msi.com/support/sdk/ From merkle@parc.xerox.com Mon Aug 25 19:20:06 1997 Received: from alpha.xerox.com for merkle@parc.xerox.com by www.ccl.net (8.8.3/950822.1) id TAA22021; Mon, 25 Aug 1997 19:05:58 -0400 (EDT) Received: from manarken.parc.xerox.com ([13.2.116.21]) by alpha.xerox.com with SMTP id <52100(2)>; Mon, 25 Aug 1997 16:05:29 PDT Received: by manarken.parc.xerox.com id <12179>; Mon, 25 Aug 1997 16:05:10 PDT From: Ralph Merkle To: CHEMISTRY@www.ccl.net Subject: Re: Computational Chemistry & Nanotechnology Cc: merkle@parc.xerox.com Message-Id: <97Aug25.160510pdt."12179"@manarken.parc.xerox.com> Date: Mon, 25 Aug 1997 16:05:10 PDT Peter Grootenhuis wrote: > Dear CCL-ers, > I am interested in computational chemistry applications in > nanotechnology. The web site: http://nano.xerox.com/nano has information about molecular nanotechnology, links to other sites, and links to several articles available on line (including Feynman's "There's Plenty of Room at the Bottom," see http://nano.xerox.com/nanotech/feynman.html). The development of molecular nanotechnology will require extensive use of computational chemistry methods: see http://nano.xerox.com/nanotech/compNano.html Richard Smalley will be the keynote speaker at the upcoming Fifth Foresight Conference on Molecular Nanotechnology, to be held in Palo Alto, CA this November. See: http://www.foresight.org/Conferences/MNT05/Nano5.html Early registration (up to $200 less expensive) ends this Sunday: August 31. Ralph C. Merkle merkle@xerox.com From boufer@cennas.nhmfl.gov Mon Aug 25 20:20:03 1997 Received: from cennas.nhmfl.gov for boufer@cennas.nhmfl.gov by www.ccl.net (8.8.3/950822.1) id TAA22160; Mon, 25 Aug 1997 19:43:11 -0400 (EDT) Received: from localhost (boufer@localhost) by cennas.nhmfl.gov (8.8.5/8.8.5) with SMTP id TAA11741 for ; Mon, 25 Aug 1997 19:43:08 -0400 (EDT) Date: Mon, 25 Aug 1997 19:43:08 -0400 (EDT) From: Ahmed Bouferguene X-Sender: boufer@cennas To: CHEMISTRY@www.ccl.net Subject: Breakdown of Born-Oppenheimer approx. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all, Does anybody know a good reference dealing with the limitations of Born-Oppenheimer approximation and the way(s) used to solve such a problem ? Thanks all. Ahmed Bouferguene From mao@csb0.IPC.PKU.EDU.CN Mon Aug 25 21:20:02 1997 Received: from csb0.IPC.PKU.EDU.CN for mao@csb0.IPC.PKU.EDU.CN by www.ccl.net (8.8.3/950822.1) id UAA22414; Mon, 25 Aug 1997 20:52:51 -0400 (EDT) Received: by csb0.IPC.PKU.EDU.CN (920330.SGI/940406.SGI.AUTO) for chemistry@www.ccl.net id AA05876; Tue, 26 Aug 97 08:52:15 -0700 Date: Tue, 26 Aug 1997 08:52:14 -0700 (PDT) From: Fenglou Mao To: Anne-Marie Kelterer Cc: chemistry@www.ccl.net Subject: Re: CCL:xmol.sgi In-Reply-To: <199708250834.KAA28468@fptchsg01.tu-graz.ac.at> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Mon, 25 Aug 1997, Anne-Marie Kelterer wrote: > Dear CCL-Netters, > I had some problems to run the XMol-program on a SGI. > After getting the xmol.tar and xmol.sgi files and after > installing them, the program aborts with the message: > Cannot execute binary file > /usr/local/bin/xmol - Exec format error > The privileges of this exe-file were ok. > Can someone help me with his practical experience? > Thanks in advance. Some applications run in IRIX5.3 can't run in IRIX6.3, if you error is what I think, then you have two choices: 1:Compiled it in IRIX5.3(use 5.3's compiler),run in IRIX5.3. 2:Compiled it in IRIX6.3(use 6.3's compiler),run in IRIX6.3. Sincerely Yours, FengLou Mao ******************************* ADD:Mr. FengLou Mao Peking University BeiJing P.R.China Tel:86-10-62751490 Fax:86-10-62751725 From martin@qtp.ufl.edu Mon Aug 25 23:20:02 1997 Received: from qtp.ufl.edu for martin@qtp.ufl.edu by www.ccl.net (8.8.3/950822.1) id WAA22741; Mon, 25 Aug 1997 22:49:14 -0400 (EDT) Received: from visi2.qtp.ufl.edu by qtp.ufl.edu (SMI-8.6/SMI-SVR4) id WAA22799; Mon, 25 Aug 1997 22:49:09 -0400 Received: by visi2.qtp.ufl.edu (SMI-8.6/SMI-SVR4) id WAA01081; Mon, 25 Aug 1997 22:49:14 -0400 Date: Mon, 25 Aug 1997 22:49:14 -0400 Message-Id: <199708260249.WAA01081@visi2.qtp.ufl.edu> From: Charles & STo: Ahmed Bouferguene Cc: CHEMISTRY@www.ccl.net Subject: CCL:Breakdown of Born-Oppenheimer approx. In-Reply-To: References: > Hi all, > > Does anybody know a good reference dealing with the limitations of > Born-Oppenheimer approximation and the way(s) used to solve such a > problem ? > Perhaps you could be more specific. It is well known that the Born-Oppenheimer approximation breaks down, for example, for excited states. This is precisely what happens during the radionationless decay of certain molecules. There are a variery of different examples of such excited state decay processes. A common case arises when a molecule isomerizes while in its excited state. This is generally treated using Landau-Zener hopping, or some more sophisticated variant thereof. Another standard case arises when an excited state decays because it couples to the dense manifold of vibrational levels of another, nearby state (i.e a low-lying triplet, or the ground state, etc.) , even though the excited state geometry is relatively fixed. This is a very good case of how the Born-Oppenheimer approximation breaks down, and the analytic theory has been worked in out in detail by Freed (i.e. the energy-gap law for excited state decay). Is this of any help? Chuck Martin QTP, University of Florida martin@qtp.ufl.edu