From friedman@tammy.harvard.edu Mon May 1 06:32:19 1995 Received: from tammy.harvard.edu for friedman@tammy.harvard.edu by www.ccl.net (8.6.10/930601.1506) id GAA25478; Mon, 1 May 1995 06:23:20 -0400 Received: by tammy.harvard.edu (5.64/10.0) id AA26627; Mon, 1 May 95 06:21:59 -0400 Date: Mon, 1 May 95 06:21:59 -0400 From: friedman@tammy.harvard.edu (Dawn Friedman) Message-Id: <9505011021.AA26627@tammy.harvard.edu> To: chemistry@ccl.net, ravishan@swan.wcc.wesleyan.edu Subject: Re: CCL:van der Walls complexes Klemperer's group here has done a batch of them -- the latest paper is by Fu-Ming Tao and William Klemperer, J. Chem. Phys. 101(2), 15 July 1994, p.1129, and discusses Ar-HF, Ar-H2O, and Ar-NH3. They use their own scheme of basis set construction, which includes a few functions centered in the middle of the VdW bond and a small number of polarization functions, rather than the massive set of polarization functions required to recover more than 60-75% of the experimental potential well depths for Ar complexes. With this specialized basis set and a complete MP4 post-HF treatment, they can reproduce 92-95% of the experimental potential depths for rare gas VdW complexes. It seems clear from the reprin I'm skimming that this is a diabolically demanding system to do MO calculations on. If you don't use at least MP2 on top of the Hartree-Fock calculation, no matter how good the basis set, you don't even get a potential well. Better you than me, guys. I had my fun with this stuff when I tried the sodium-ozone reactions... The Klemperer basis set is given right in the paper, a generous touch. I'm going to go and pin this reprint back on the display wall now. Hope this helps. Feel free to forward this to the list or to other enquirers as needed. --Dawn Friedman friedman@tammy.harvard.edu From elcana@iqm.unicamp.br Mon May 1 10:32:32 1995 Received: from whisky.iqm.unicamp.br for elcana@iqm.unicamp.br by www.ccl.net (8.6.10/930601.1506) id KAA28980; Mon, 1 May 1995 10:27:38 -0400 Received: (elcana@localhost) by whisky.iqm.unicamp.br (8.6.10/8.3) id LAA19489; Mon, 1 May 1995 11:17:07 -0300 From: Anselmo Elcana de Oliveira Message-Id: <199505011417.LAA19489@whisky.iqm.unicamp.br> Subject: C13 nmr chemical shifts - summary I To: chemistry@ccl.net Date: Mon, 1 May 1995 11:17:07 -0300 (GRNLNDST) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 7665 This is the "first part" from the summary of responses to question concerning programs to calculate the C13 nmr chemical shifts. My original question was: > Does anybody know where I can find a program to calculate the C13 NMR > chemical shifts? Thanks to all who responded. --------------------o-------------------- From: mirko@SARA.NL (Mirko Kranenburg) Hello Elcana, ChemIntosh v3 has a 13C plug-in module. I only know it exists, I have no idea about its accuracy. I can find the adress of the manufacturer for you if you are interested. Best regards, Mirko Kranenburg Universiteit van Amsterdam J.H. van 't Hoff Research Institute Dept. of Inorganic Chemistry and Homogeneous Catalysis Nieuwe Achtergracht 166 1018 WV Amsterdam The Netherlands tel. +31-20-5256417 fax. +31-20-5256456 e-mail: mirko@sara.nl --------------------o-------------------- From: KAMAL Hi Elcana In the program VAMP from oxford molecular ltd you can calculate the C13 NMR chemical shifts using Neural Network kamal --------------------o-------------------- From: rull@rhino.chem.ruu.nl (Ton Rullmann) Did you try asking the NMR usenet group: bionet.structural-nmr ? You could also send a mail to the corresponding discussion list: str-nmr@net.bio.net. Hope this helps, Ton. -- | Ton Rullmann NMR Spectroscopy | | Bijvoet Center for Biomolecular Research | Tel. : int+31.30.533641 | | Utrecht University, Padualaan 8, | Fax : int+31.30.537623 | | 3584 CH Utrecht, The Netherlands | Email: rull@nmr.chem.ruu.nl | --------------------o-------------------- From: "E.A.Moore (Elaine Moore)" For ab initio calculations you can obtain GIAO from Peter Pulay or RPAC from AAge Hansen. GIAO is also in GAUSSIAN 94. I believe there is also a semi-empirical package based on INDO which would be appropriate for large molecules. --------------------o-------------------- From: john@cv1.chem.purdue.edu (John J. Nash) Dear Elcana, I can suggest a couple of programs for calculating C-13 chemical shifts. The first is the C-13 module which attaches to the popular chemical drawing program ChemWindow (or ChemIntosh for the Mac). I recently wrote a review article on this program. See: Nash, J. J., J. Chem. Inf. Comput. Sci., 1994, 34, 1338. There is also a new program called HyperNMR available from Hypercube, Inc. This is the same company that produces the program Hyperchem. I have not yet tried HyperNMR. I don't know how accurately you want the data. The C-13 module in ChemWindow is decent although errors average about 5 ppm. HyperNMR would give you a more rigorous approach than ChemWindow's module. Hope this helps, John Nash Purdue University john@cv1.chem.purdue.edu --------------------o-------------------- From: polowin@hyper.hyper.com (Joel Polowin) Our HyperNMR software calculates C13 (and proton) shifts and coupling constants; it also calculates shifts for N15, F19, and P31. It's a software package for _a priori_ prediction of one-dimensional NMR spectra. Input can be in the form of a MOPAC Z-matrix file or in our own .HIN format; HyperNMR is most easily used in conjunction with our HyperChem package, although it does not need to be. The academic prices for HyperNMR and HyperChem are US$695 and $995, respectively. Regards, Joel Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com Hypercube Inc, 7-419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com --------------------o-------------------- From: RKLINE@irp.nida.nih.gov Softshell International Ltd. 1600 Ute Avenue Grand Junction, CO 81501-4622 USA (970)242-7502 This company sell a Windows based program to estimate C13 chemical shifts. Dr. Rik Kline National Institute on Drug Abuse, NIH Med. Chem., Psychobiology Section P.O. Box 5180 Baltimore, MD 21224 USA rkline@irp.nida.nih.gov --------------------o-------------------- From: jtgolab@amoco.com (Joe Golab) Hi: I am not sure of the accuracy you require, however, Softshell International has a C-13 NMR module for their ChemWindow/ChemIntosh program. From the structure that you draw, the module will predict the chemical shifts. Contact Rebecca Roseberry, 303-242-7502 at Softshell for more infomation. :Joe jtgolab@amoco.com (708) 961-7878 | Things that get rewarded get done. | --------------------o-------------------- From: "Craig Shelley" Subject: Time: 7:25 AM OFFICE MEMO C-13 Date: 4/11/95 We publish a program for predicting C-13 NMR shifts. The price is $149. It requires ChemWindow or ChemIntosh. For pricing and/or a catalog of all our products send e-mail to info@softshell.com. --------------------o-------------------- From: Andreas Goeller Dear Mr Anselmo Elcana de Oliveira, we have developed a semiempirical program package VAMP, which as one facility does 13C NMR chemical shifts with neural networks. There is a publication in the new Journal of Molecular Modelling. You can get an abstract at http://derioc1.organik.uni-erlangen.de/info/about-JMOLMOD.html The program is available at Oxford Molecular Ltd http://www.organik.uni-erlangen.de/info/OML/about-OML.html If you like "sophisticated" ways of 13C NMR shifts you also can use IGLO (see GAUSSIAN or Turbomole) or other program packages. These all require serious amounts of computation time. Yours, Andreas Goeller --------------------o-------------------- From: "Diana Tarasiewicz" Hello! I work for SoftShell International, we have a program available that will predict C-13 NMR shifts for you. It is an add-on module to our chemistry drawing software called ChemWindow for the Windows platform, and ChemIntosh for the Macintosh. I will gladly mail you a catalog with all our products, or I could fax you some information about the programs. My email address is dianat@softshell.com. Please let me know how I can be of assistance. Sincerely, Diana M. Tarasiewicz International Sales Manager dianat@softshell.com --------------------o-------------------- From: scheiner@iris30.biosym.com (Andy Scheiner) Elcana, Turbomole (an ab initio electronic structure program available from Biosym Technologies) can be used to calculate NMR shifts for C13 (or any other NMR active nucleus). It uses the direct GIAO method (1-3) for calculation of the magnetic field derivatives. If you would like more detailed information, please let me know. (1) R. Ditchfield "Self-Consistent Perturbation Theory of Diamagnetism. I. A Gauge-Invariant LCAO Method for N.M.R. Chemical Shifts", Mol. Phys., 27, 789 (1974). (2) K. Wolinski, J. F. Hinton, and P. Pulay, "Efficient Implementation of the Gauge-Independent Atomic Orbital Method for NMR Chemical Shift Calculations", J. Am. Chem. Soc., 112, 8251 (1990). (3) M. Haser, R. Ahlrichs, H. P. Baron, P. Weis, and H. Horn, "Direct Computation of Second-Order SCF Properties of Large Molecules on Workstation Computers with an Application to Large Carbon Clusters", Theor. Chim. Acta, 83, 455 (1992). ================================================================ Andrew C. Scheiner Phone: (619) 546-5346 Biosym Technologies, Inc. scheiner@biosym.com ================================================================ From elcana@iqm.unicamp.br Mon May 1 10:32:39 1995 Received: from whisky.iqm.unicamp.br for elcana@iqm.unicamp.br by www.ccl.net (8.6.10/930601.1506) id KAA28981; Mon, 1 May 1995 10:27:40 -0400 Received: (elcana@localhost) by whisky.iqm.unicamp.br (8.6.10/8.3) id LAA09254; Mon, 1 May 1995 11:17:46 -0300 From: Anselmo Elcana de Oliveira Message-Id: <199505011417.LAA09254@whisky.iqm.unicamp.br> Subject: C13 nmr chemical shifts - summary II To: chemistry@ccl.net Date: Mon, 1 May 1995 11:17:46 -0300 (GRNLNDST) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 7765 This is the "second part" from the summary of responses to question concerning programs to calculate the C13 nmr chemical shifts. My original question was: > Does anybody know where I can find a program to calculate the C13 NMR > chemical shifts? Thanks to all who responded. --------------------o-------------------- From: MMYUSOFF@WSUHUB.UC.TWSU.EDU dear elcana:thru legal channels,you can buy it as a part of the chemwindows software.the agreement observed to calculated is at best,relative. --------------------o-------------------- From: "Paul Weber" I favor the program SpecInfo from Chemical Concepts email questions to penk@cc.vchgroup.de --------------------o-------------------- From: kcousins@wiley.csusb.edu (Kimberley Cousins) Hi. Chemintosh/ChemWindows people have a module to do this. I am uncertain of the cost, or whether you have to purchase ChemWindows (PC) or Chemintosh (Mac) in order to use it. Vendor: 715 Horizon Drive Suite 390 Grand Junction CO 81506-8727 (303)242-7502 I haven't used this. I usually calculate approx. shifts by hand using the "BS method" aka Ben Shoulders, J. Chem. Ed. 1992 or so. (I can give you a more complete reference if you wish) Kimberley Cousins Department of Chemistry California State University, San Bernardino 5500 University Parkway San Bernardino, CA 92407 (909)880-5391 kcousins@wiley.csusb.edu --------------------o-------------------- From: Istvan Pelczer I believe Sadtler offers the best collection of data and a software (C-SEARCH) at the time, however, Aldrich has 13C spectrum collection, too (probably others as well), and Bruker also offers software which calculates 13C chemical shifts. Good luck, Istvan Istvan Pelczer, Ph.D. Res. Assist. Professor Chemistry Department, CST Bldg. Syracuse University Syracuse, NY 13244-4100 ph: (315) 443 1023 or x-5932 fax: x-1022(lab) or x-4070(dept) --------------------o-------------------- From: ronald@chem.rug.nl (Ronald Knegtel) Dear Alcana, in response to your question about C13 chemical shifts the following. I am not an expert but I can give you a few references on work that has been done on calculating Calpha chemical shifts in proteins. Although for 1H chemical shifts emperical methods give good results, for C13 quantum chemical methods seem to be favoured. Have a look at: Laws, D. de Dios, A.C and Oldfield, E. "NMR chemical shifts and structure refinement in proteins", J. Biomol. NMR 3 (1993), 607-612. and de Dios, A.C., & Oldfield, E. (1993) Chem. Phys. Lett. 205, 108-116. and de Dios, A.C., Pearson, J.G. & Oldfield, E. (1993) Science 260, 1491-1496. and references therein. I hope this gets you started... Cheers, Ronald Knegtel --------------------o-------------------- From: barchi@helix.nih.gov (Joe Barchi) Elcana, Softshell, the company that sells Chemintosh and ChemWindows programs for drawing chemical structures on Macs or PCs has an NMR module which calculates the C13 spectrum of a molecule drawn in these programs. It is available for $149 from SoftShell, International, who you could call or Email US/Can 1-800-240-6469 (FAX) Phone (US) 303-242-7502 email: info@SoftShell.com Good Luck! Joe Barchi National Cancer Institute Bethesda, MD USA barchi@helix.nih.gov --------------------o-------------------- From: echamot@genie.geis.com If you or someone around uses ChemIntosh or ChemWindow by SoftShell to draw chemical structures, there is a built in feature to calculate C13 NMR shifts. Just sketch in the molecule, and program calculates the spectrum! If you would like to ask about it, or order a copy, the email address of Rebecca Roseberry (Accounts Manager for SoftShell) is: 70702,3024@compuserve.com If you want a more sophisticated calculation, Biosym Technologies has a program called TurboNMR, which calculates NMR Chemical Shifts from ab initio calculations of shielding. Their corporate headquarters is in San Diego, California, USA phone (619)458-9990. They also have an office in Hampshire, England +256-817577. Hope this helps. EC Ernest Chamot Consultant in Computational Chemistry Applications Chamot Labs, Inc. 530 E. Hillside Rd. Naperville, Illinois 60540 echamot@genie.geis.com --------------------o-------------------- From: "George R. Negrete " you might contact the softshell corp in grand junction CO (81501) to info on a program for C13 chemical shift calculation. if you cannot find an address on the www, contact me later and i'll give you an e-mail address. unfortunately, i have not used this program and cannot describe its utility. george --------------------o-------------------- From: Alexej.Jerschow@jk.uni-linz.ac.at (Alexej Jerschow) There exists a C13 NMR Module for the ChemIntosh (MacIntosh) or ChemWindow (PC) programs calculating the C13 chemical shifts of any structure drawn. The Program is available from: SoftShell International 715 Horizon Drive Suite 390 Grand Junction CO 81506-8727 303-242-7502 or else there exists a data base for most common NMR nuclei (containing a large number of spectra and empirical data) at the University of Vienna, Austria called CSEARCH (commercially available). If you are interested Ican send you the email-address of the person to contact. I haven't got it with me right now I'm afraid. Hope I helped You Yours sincerely Aj --------------------o-------------------- From: Augusto Cesar de Camargo UNiversitat Jaume I, 14 de abril de 1995 Ola Dr Anselmo O programa e' meio grosseiro, eu nunca usei mas esperimente o ChemWindows versao 3, dependendo do que voce precisa ele pode ajudar. Augusto Cesar PS.: por favor passe um reply das respostas e o seu feedback sobre os programas que voce testou, obrigado. | Augusto Cesar de Camargo Neto - Pateta | Keith Nelson: You can't judge a Universitat Jaume I | ------------- book by its cover ... Departament de Ciencies Experimentales | Grupo de Quimica Quantica | Watts: Yeah, but you can tell how Apartat 224 | ----- much it's gonna cost. 12008 - Castello | Spain | in Some Kind of Wonderfull (1987) |--------------------------------------- Phone: +34 64 34-5700 ext. 2309 | Fax: +34 64 34-5654 | John Keating: Carpe diem !!! | ------------ e-mail: pateta@migjorn.uji.es | | in Dead Poets Society (1989) --------------------o-------------------- From: bruce@sadtler.com (Bruce Woods) Dear Elcana: This is a response to your email message regarding a program to calculate C13 NMR chemical shifts. Bio-Rad Laboratories, Sadtler Division makes such a program available called CSEARCH. The system consists of software and a database of C13 chemical shifts. Please send me detailed mailing instructions and I will provide you with details via the post. Kind regards, Bruce Woods Bio-Rad Laboratories,Sadtler Division | bruce@sadtler.com 3316 Spring Garden Street | phone ++215 382-7800 Philadelphia, PA USA 19104 | fax ++215 662-0585 --------------------o-------------------- From: glee@chem0sun.calstatela.edu (Ging Lee 12-06-90) Elcana, I believe the program you are looking for is call IGLO (Individual Gauage Localized Orbital; I think), and GIAO (forgot) Both of these are ab initio programs that calculates all nuclieus using basis sets. For IGLO: you can contact M. Schindler, W. Kutzelnigg Fakultaet Fuer Chemie Lehrstuhl Fuer Theoretische Chemie Ruhr Universitaet Bochum That's all the info I have. Hope it helped. Ging Lee glee@chem0sun.calstatela.edu From polowin@hyper.hyper.com Mon May 1 11:17:24 1995 Received: from www.hyper.com for polowin@hyper.hyper.com by www.ccl.net (8.6.10/930601.1506) id LAA00177; Mon, 1 May 1995 11:04:14 -0400 Received: from hyper.hyper.com (hyper.hyper.com [204.50.3.217]) by www.hyper.com (8.6.9/8.6.9) with SMTP id KAA00681 for <@www.hyper.com:chemistry@ccl.net>; Mon, 1 May 1995 10:55:06 -0400 Received: by hyper.hyper.com (920330.SGI/920502.SGI) for @www.hyper.com:chemistry@ccl.net id AA13026; Mon, 1 May 95 11:02:49 -0400 Date: Mon, 1 May 95 11:02:49 -0400 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9505011502.AA13026@hyper.hyper.com> To: chemistry@ccl.net Subject: Re: van der Walls complexes > Date: Sun, 30 Apr 1995 18:17:02 -0400 > From: "G. Ravishanker" > Subject: CCL:van der Walls complexes > > I am posting this on behalf of some colleagues. Can someone point > to any type of calculations (semi-empirical, gaussian, molecular > mechanics) done on van der walls complexes? We tried doing semi-empirical > calculations using HyperChem and most of the procedures required > parameters for Ar, which were not available in the databases. Any help is > appreciated. I should point out that HyperChem *does* have semi-empirical parameters for Ar for Extended Huckel, CNDO, and INDO. But if Ar parameters have been published for any of the other semi-empirical methods that meet our usual criteria (refereed journals, etc.), we'd very likely be interested in including them in our databases. Regards, Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com WWW: http://www.hyper.com/ From jkaszuba@slate.Mines.Colorado.EDU Mon May 1 14:47:28 1995 Received: from slate.Mines.Colorado.EDU for jkaszuba@slate.Mines.Colorado.EDU by www.ccl.net (8.6.10/930601.1506) id OAA04706; Mon, 1 May 1995 14:45:53 -0400 Received: by slate.Mines.Colorado.EDU (AIX 3.2/UCB 5.64/4.03) id AA101576; Mon, 1 May 1995 12:46:12 -0600 Date: Mon, 1 May 1995 12:46:12 -0600 (MDT) From: Kaszuba Subject: Diffusion coefficients of gasses in ice To: chemistry@ccl.net In-Reply-To: <9505011021.AA26627@tammy.harvard.edu> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Does anyone have knowledge of or references for diffusion coefficients for gasses in ice? Thank you John P. Kaszuba Dept of Geology Colorado School of Mines Golden, CO 80401 (303)273-3066 From ashy@rose.chem.wesleyan.edu Mon May 1 16:32:26 1995 Received: from rose.chem.wesleyan.edu for ashy@rose.chem.wesleyan.edu by www.ccl.net (8.6.10/930601.1506) id QAA06617; Mon, 1 May 1995 16:27:39 -0400 Received: by rose.chem.wesleyan.edu (AIX 3.2/UCB 5.64/4.03) id AA13536; Mon, 1 May 1995 16:16:29 -0400 Date: Mon, 1 May 1995 16:16:29 -0400 Message-Id: <9505012016.AA13536@rose.chem.wesleyan.edu> From: Ashwin Dinakar To: chemistry@ccl.net Subject: CCL:E-mail address Hello netters, I am interested in knowing the e-mail addresses of T.H.Dunning Jr., and/or S.S.Xantheas. I would be grateful for any information in this direction. Thanks in advance, Ashwin Dinakar, Dept. Of Chemistry, Wesleyan University. From d3e129@cagle.pnl.gov Mon May 1 20:02:29 1995 Received: from pnl.gov for d3e129@cagle.pnl.gov by www.ccl.net (8.6.10/930601.1506) id UAA09233; Mon, 1 May 1995 20:01:13 -0400 Received: from cagle.pnl.gov by pnl.gov (PMDF V4.3-13 #6012) id <01HPZVCUI6LS00281C@pnl.gov>; Mon, 01 May 1995 17:00:18 -0700 (PDT) Received: by cagle.pnl.gov (4.1/SMI-4.1) id AA23553; Mon, 1 May 95 16:59:41 PDT Date: Mon, 01 May 1995 16:59:41 -0700 (PDT) From: d3e129@cagle.pnl.gov (Ricky A. Kendall) Subject: call for participation in workshop To: rhilderb@prelay.nsf.gov, kitchens@oerv01.er.doe.gov, martino@alw.nih.gov, brbrooks@helix.nih.gov, mccurdy@nersc.gov, curtis@nersc.gov, mccoy@nersc.gov, bcg@nersc.gov, griffing@nersc.gov, colella@barkley.berkeley.edu, ecj9vkd@mvs.oac.ucla.edu, elbert@oerv01.er.doe.gov, jgiarrusso@pppl.gov, wbhap%slacvm.bitnet@cunyvm.cuny.edu, beh@ornl.gov, ra_kendall@cagle.pnl.gov, kilcup@osu.edu, leboeuf@fedc04.fed.ornl.gov, potter@oliver.llnl.gov, sugar@sarek.physics.ucsb.edu, wagner@tcg.anl.gov, chemistry@ccl.net, chemistry@ssd.intel.com, mf10101@uc.msc.umn.edu, colvin@lll-crg.llnl.gov, lipkowitz@chem.iupui.edu, boyd@chem.iupui.edu, wolinski@uafchem1.uark.edu, pulay@uafsysb.uark.edu, mccurdy@nersc.gov, mccoy@nersc.gov, WelcomeTS@nersc.gov, brent@nersc.gov, hpcc-chem@mcs.anl.gov, scale-io-apps@delilah.ccsf.caltech.edu, messina@zephyr.ccsf.caltech.edu, sharon@sampson.ccsf.caltech.edu, heidi@ccsf.caltech.edu, kristi@amath.washington.edu, feyer@truk.cray.com, hans.lischka@itc.univie.ac.at, M.F.Guest@dl.ac.uk, theresa@si.fi.ameslab.gov, kalia@bit.csc.lsu.edu, kendall@tcg.anl.gov, ra_kendall@pnl.gov Message-id: <9505012359.AA23553@cagle.pnl.gov> Content-transfer-encoding: 7BIT High Performance Computational Chemistry Workshop August 13-16, 1995 Pleasanton Hilton 7050 Johnson Drive Pleasanton, CA 94588 Pacific Northwest Laboratory, The National Institutes of Health, and the National Energy Research Supercomputer Center are sponsoring a High Performance Computational Chemistry Workshop in early August 1995. The workshop will be a forum for parallel computational chemistry researchers to present and discuss their current research efforts, algorithms and scientific applications that target high performance parallel supercomputers. The goals of the workshop are to present state-of-the-art developments and applications on parallel supercomputers. There will be a mixture of invited and contributed talks and poster presentations. A preliminary speaker list will be provided prior to the meeting. Sponsors: Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory Richland, Washington Division of Computer Research and Technology (DCRT) Molecular Graphics and Simulation Laboratory and Computer Systems Laboratory National Institutes of Health Bethesda, Maryland National Energy Research Supercomputer Center Lawrence Livermore National Laboratory Livermore, California Contact Persons: Dr. Ricky A. Kendall MSIN K1-90 Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory Richland, WA 99352-0999 FAX: 509-375-6631 Phone: 509-375-2602 Email: ra_kendall@pnl.gov Dr. Robert J. Harrison MSIN K1-90 Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory Richland, WA 99352-0999 FAX: 509-375-6631 Phone: 509-375-2037 Email: rj_harrison@pnl.gov Dr. Jeffrey A. Nichols MSIN K1-96 Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory Richland, WA 99352-0999 FAX: 509-375-6631 Phone: 509-372-4569 Email: ja_nichols@pnl.gov Dr. Bernard R. Brooks NIH/DCRT, MGSL Bldg. 12A, Rm 2007 9000 Rockville Pike Bethesda, MD 20892 email: brbrooks@helix.nih.gov Ms. Tammy S. Welcome L-561 National Energy Research Supercomputer Center Lawrence Livermore National Laboratory Livermore, CA 94550 Email: tsw@nersc.gov Conference Administrator: Rebecca R. Wattenburger MSIN K1-96 Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory Richland, WA 99352-0999 FAX: 509-375-6631 Phone: 509-372-4681 Email: rr_wattenburger@pnl.gov Organizing Committee: Advisory Committee: Bernard R. Brooks, NIH Thom H. Dunning, Jr. Robert A. Eades, PNL Ray A. Bair Robert J. Harrison, PNL David A. Dixon Ricky A. Kendall, PNL Michel Dupuis Jeffrey A. Nichols, PNL Bruce C. Garrett C. William McCurdy, NERSC Martyn F. Guest Rebecca R. Wattenburger, PNL -------------------------------------------------------------------------------- HPCC Workshop Registration Form & Payment Due by July 15, 1995 Please print or type: Full Name: _____________________ __________ ___________________ First Middle Last Business Address:_______________________________________________________________ ________________________________________________________________________________ City:___________________________________ State:______________ Zip:_____________ Country:________________________________ Daytime Phone: ( )_________________ FAX: ( )___________________________ Email Address:__________________________________________________________________ REGISTRATION FEE: $100.00 Type of Presentation: Poster _______ Oral ________ Title of Presentation:__________________________________________________________ ________________________________________________________________________________ ________________________________________________________________________________ Arrival Date: _________________ Departure Date: _________________ Please fill in this form and mail, email, or Fax to: HPCC Workshop R. 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Postscript files can be sent electronically to ra_kendall@pnl.gov, or please bring these copies to the workshop so we may compile the proceedings in a timely fashion. ----------------------------------------------------------------------------------------- Hotel Reservation Form: Due by July 15, 1995 High Performance Computational Chemistry Workshop August 13-16, 1995 Pleasanton Hilton 7050 Johnson Drive Pleasanton, CA 94588 Phone: (510) 463-8000 Fax: (510) 463-3801 Room reservations must be made directly with the Tutorial Hotel. The Hotel is approximately 7 miles from LLNL. Please submit this form when making your room reservations. To receive the special rate of $74.52 (including local taxes) reservations must be made by July 15, 1995. Reservations made after this date will be based upon availability only. This rate includes complimentary guest parking and access to the Health Club. The rate is for single or double occupancy. Check in time is 3:00PM Check out is 12:00 Noon Reservations must be accompanied by a check for one nights deposit or credit card number. Type of card: Visa ______ MC ______ Am Ex ______ Exp Date: ____________________ Number: ___________________________________________ Name on card: ________________________________________ Arrival Date: ________________________________________ Departure Date: ________________________________________ Special Requirements: __________________________________________________________ ________________________________________________________________________________ ________________________________________________________________________________ ________________________________________________________________________________ Smoking: __________ Non: __________ Other:__________________________________________________________________________ ________________________________________________________________________________ ________________________________________________________________________________ ________________________________________________________________________________ From d3e129@cagle.pnl.gov Mon May 1 20:17:29 1995 Received: from pnl.gov for d3e129@cagle.pnl.gov by www.ccl.net (8.6.10/930601.1506) id UAA09242; Mon, 1 May 1995 20:01:38 -0400 Received: from cagle.pnl.gov by pnl.gov (PMDF V4.3-13 #6012) id <01HPZVDKBZ74001Q5Z@pnl.gov>; Mon, 01 May 1995 17:00:53 -0700 (PDT) Received: by cagle.pnl.gov (4.1/SMI-4.1) id AA23568; Mon, 1 May 95 17:00:16 PDT Date: Mon, 01 May 1995 17:00:16 -0700 (PDT) From: d3e129@cagle.pnl.gov (Ricky A. Kendall) Subject: call for participation in tutorial To: rhilderb@prelay.nsf.gov, kitchens@oerv01.er.doe.gov, martino@alw.nih.gov, brbrooks@helix.nih.gov, mccurdy@nersc.gov, curtis@nersc.gov, mccoy@nersc.gov, bcg@nersc.gov, griffing@nersc.gov, colella@barkley.berkeley.edu, ecj9vkd@mvs.oac.ucla.edu, elbert@oerv01.er.doe.gov, jgiarrusso@pppl.gov, wbhap%slacvm.bitnet@cunyvm.cuny.edu, beh@ornl.gov, ra_kendall@cagle.pnl.gov, kilcup@osu.edu, leboeuf@fedc04.fed.ornl.gov, potter@oliver.llnl.gov, sugar@sarek.physics.ucsb.edu, wagner@tcg.anl.gov, chemistry@ccl.net, chemistry@ssd.intel.com, mf10101@uc.msc.umn.edu, colvin@lll-crg.llnl.gov, lipkowitz@chem.iupui.edu, boyd@chem.iupui.edu, wolinski@uafchem1.uark.edu, pulay@uafsysb.uark.edu, mccurdy@nersc.gov, mccoy@nersc.gov, WelcomeTS@nersc.gov, brent@nersc.gov, hpcc-chem@mcs.anl.gov, scale-io-apps@delilah.ccsf.caltech.edu, messina@zephyr.ccsf.caltech.edu, sharon@sampson.ccsf.caltech.edu, heidi@ccsf.caltech.edu, kristi@amath.washington.edu, feyer@truk.cray.com, hans.lischka@itc.univie.ac.at, M.F.Guest@dl.ac.uk, theresa@si.fi.ameslab.gov, kalia@bit.csc.lsu.edu, kendall@tcg.anl.gov, ra_kendall@pnl.gov Message-id: <9505020000.AA23568@cagle.pnl.gov> Content-transfer-encoding: 7BIT Parallel Computational Chemistry Tutorial August 7-11, 1995 National Energy Research Supercomputer Center Lawrence Livermore National Laboratory Livermore, California Pacific Northwest Laboratory, The National Institutes of Health, and the National Energy Research Supercomputer Center (NERSC) are sponsoring a parallel computing tutorial in early August 1995. The parallel computing tutorial is primarily for graduate students and professionals who want to learn the basics about the various ways to do parallel computing on available MPP systems today. The course will also cover advanced topics regarding parallel computing and computational chemistry algorithms and applications. Ample time for hands-on experimentation and instruction will be provided. Students will have access to the CRI-T3D parallel supercomputer on-site at NERSC and other MPPs on the internet. Space will be limited to 25 participants. Sponsors: Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory Richland, Washington Division of Computer Research and Technology (DCRT) Molecular Graphics and Simulation Laboratory and Computer Systems Laboratory National Institutes of Health Bethesda, Maryland National Energy Research Supercomputer Center Lawrence Livermore National Laboratory Livermore, California Contact Persons: Dr. Robert J. Harrison MSIN K1-90 Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory Richland, WA 99352-0999 FAX: 509-375-6631 Phone: 509-375-2037 Email: rj_harrison@pnl.gov Dr. Jeffrey A. Nichols MSIN K1-96 Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory Richland, WA 99352-0999 FAX: 509-375-6631 Phone: 509-372-4569 Email: ja_nichols@pnl.gov Dr. Ricky A. Kendall MSIN K1-90 Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory Richland, WA 99352-0999 FAX: 509-375-6631 Phone: 509-375-2602 Email: ra_kendall@pnl.gov Dr. Bernard R. Brooks NIH/DCRT, MGSL Bldg. 12A, Rm 2007 9000 Rockville Pike Bethesda, MD 20892 email: brbrooks@helix.nih.gov Ms. Tammy S. Welcome L-561 National Energy Research Supercomputer Center Lawrence Livermore National Laboratory Livermore, CA 94550 Email: tsw@nersc.gov Tutorial Administrator: Rebecca R. Wattenburger MSIN K1-96 Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory Richland, WA 99352-0999 FAX: 509-375-6631 Phone: 509-372-4681 Email: rr_wattenburger@pnl.gov -------------------------------------------------------------------------------- Tutorial Registration Form: Form and Payment Due by July 1, 1995 Please print or type: Full Name: _____________________ __________ ___________________ First Middle Last Business Address:_______________________________________________________________ ________________________________________________________________________________ City:___________________________________ State:______________ Zip:_____________ Country:________________________________ Daytime Phone: ( )_________________ FAX: ( )___________________________ Email Address:__________________________________________________________________ REGISTRATION FEE: Student or Postdoctoral: $50.00 Professional: $100.00 SECURITY REQUIREMENTS AT LAWRENCE LIVERMORE NATIONAL LABORATORY (LLNL) REQUIRE THE FOLLOWING ADDITIONAL INFORMATION TO BADGE THE PARTICIPANTS FOR THE TUTORIAL. Home Address:___________________________________________________________________ ________________________________________________________________________________ City:___________________________________ State:______________ Zip:_____________ Country:________________________________ Complete name of employer or affiliation and their business address: Employer:_______________________________________________________________________ Business Address:_______________________________________________________________ City:___________________________________ State:______________ Zip:_____________ Country:________________________________ Citizenship: US ____ Other **** Please indicate your citizenship & countries you have dual citizenship **** Non-US Citizens: Country: ________________________________________ City of Birth: __________________________________ Gender: Male _____ Female _____ Social Security Number: ___________________ Your ID type, number and the state and country that issued it. The ID type may be drivers license, military or DOE laboratory badge, or passport. You must present this same ID at the badging office to gain access to LLNL. Drivers License/Passport Number: ______________________________________________ Exp Date: ______________________________________________ Issuing State/Country: _________________________________________________________ Please fill in this form and mail, email, or fax to: Parallel Computational Chemistry Tutorial R.R. Wattenburger Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory PO Box 999 MSIN K1-96 Richland, WA 99352 Fax: 509-375-6631 Phone : 509-372-4681 Email: rr_wattenburger@pnl.gov -------------------------------------------------------------------------------- Hotel Reservation Form: Due by July 15, 1995 Parallel Computational Chemistry Tutorial August 7-11, 1995 Pleasanton Hilton 7050 Johnson Drive Pleasanton, CA 94588 Phone: (510) 463-8000 Fax: (510) 463-3801 Room reservations must be made directly with the Tutorial Hotel. The Hotel is approximately 7 miles from LLNL. Please submit this form when making your room reservations. To receive the special rate of $74.52 (including local taxes) reservations must be made by July 15, 1995. Reservations made after this date will be based upon availability only. This rate includes complimentary guest parking and access to the Health Club. The rate is for single or double occupancy. Check in time is 3:00PM Check out is 12:00 Noon Reservations must be accompanied by a check for one nights deposit or credit card number. Type of card: Visa ______ MC ______ Am Ex ______ Exp Date: ____________________ Number: ___________________________________________ Name on card: ________________________________________ Arrival Date: ________________________________________ Departure Date: ________________________________________ Special Requirements: __________________________________________________________ ________________________________________________________________________________ ________________________________________________________________________________ ________________________________________________________________________________ Smoking: __________ Non: __________ Willing to share a room: Yes ______ No ______ Other:__________________________________________________________________________ ________________________________________________________________________________ ________________________________________________________________________________ ________________________________________________________________________________