From owner-chemistry@ccl.net Fri Jun 30 02:38:10 1995 Received: from soochak.ncst.ernet.in for ipcakc@vigyan.iisc.ernet.in by www.ccl.net (8.6.10/930601.1506) id CAA19822; Fri, 30 Jun 1995 02:30:06 -0400 From: Received: from iisc.ernet.in (iisc.iisc.ernet.in [144.16.64.3]) by soochak.ncst.ernet.in (8.6.8.1/8.6.6) with SMTP id LAA17718 for ; Fri, 30 Jun 1995 11:58:59 +0530 Received: from vigyan.UUCP by iisc.ernet.in (ERNET-IISc/SMI-4.1) id AA20576; Fri, 30 Jun 95 12:03:38+0530 Received: by vigyan.iisc.ernet.in (smail2.3) id AA10336; 30 Jun 95 10:46:16 EST (Fri) To: CHEMISTRY@ccl.net Subject: H-transfer (like H+H2) reactions - review - Date: 30 Jun 95 10:46:16 EST (Fri) Message-Id: <9506301046.AA10336@vigyan.iisc.ernet.in> Dear netters, Could any one suggest me a nice review article on H-transfer reactions like A-H + B ---> A----H------B ----> A + H-B (radical molecular reactions) ? Thanks in advance. V.Sreedhara Rao E-mail : ipcakc@vigyan.iisc.ernet.in Internet : akc@hamsadvani.serc.iisc.ernet.in  From owner-chemistry@ccl.net Fri Jun 30 03:08:10 1995 Received: from shiva.jussieu.fr for bouyer@ext.jussieu.fr by www.ccl.net (8.6.10/930601.1506) id CAA20562; Fri, 30 Jun 1995 02:54:02 -0400 Received: from idf.ext.jussieu.fr (idf.ext.jussieu.fr [134.157.81.129]) by shiva.jussieu.fr (8.6.10/jtpda-5.1) with ESMTP id IAA05649 ; Fri, 30 Jun 1995 08:53:40 +0200 Received: from [134.157.11.12] by idf.ext.jussieu.fr (8.6.10/jtpda-4.0) with SMTP; Fri, 30 Jun 1995 08:53:33 +0200 X-Sender: bouyer@idf.ext.jussieu.fr Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 30 Jun 1995 08:58:01 +0100 To: chemistry@ccl.net From: bouyer@ext.jussieu.fr (Frederic BOUYER) Subject: MNDO/d softwares and sparkles Cc: hyperchem@hyper.com Hello everybody, 1 - Is there MNDO/d softwares in the public domain (possibly commercial programs) ? 2 - My problem is that counter-cations, like Na, ..., are taken into account like sparkles; their charge is +1, ... . Is there a semi-empirical program, or new parameters of Mopac, or new hamiltonians, that treat correctly counter-cations? (except Hartree-Fock or DFT programs) Thank you in advance for responding. Frederic Bouyer Lab. Electrochimie et Chimie Analytique ENSCP-CNRS, Paris, France bouyer@ext.jussieu.fr http://alcyone.enscp.jussieu.fr/Pages/LECA/GP/FB/ From owner-chemistry@ccl.net Fri Jun 30 05:53:10 1995 Received: from rs1.rrz.Uni-Koeln.DE for acp37@rs1.rrz.Uni-Koeln.DE by www.ccl.net (8.6.10/930601.1506) id FAA21671; Fri, 30 Jun 1995 05:49:46 -0400 Received: by rs1.rrz.Uni-Koeln.DE id AA56315 (5.67b/IDA-1.5 for CCL ); Fri, 30 Jun 1995 11:49:42 +0200 Date: Fri, 30 Jun 1995 11:49:42 +0200 (MST) From: Thorsten Koch To: CCL Subject: xmol and Gaussian94 Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, I tried use xmol 1.3.1 to have a look at my molecules computed with gaussian94. Unfortunately it doesn't like the output anymore (with g92 it worked well). A look at the xmol-manpage told me that one hase to modify a *.cnvt file. Did someone already do that conversion or solved the problem some other way? Many thanks in advance... Thorsten Koch /-----------------------------------------------------------------\ | Thorsten Koch | | Institut fuer physikalische Chemie II der Universitaet zu Koeln | | acp37@rrz.uni-koeln.de | | Tel. +49 [0]221 470 4816 | \-----------------------------------------------------------------/ From owner-chemistry@ccl.net Fri Jun 30 06:53:10 1995 Received: from hkusua.hku.hk for h9290218@hkusua.hku.hk by www.ccl.net (8.6.10/930601.1506) id GAA22110; Fri, 30 Jun 1995 06:45:10 -0400 Received: by hkusua.hku.hk (5.0/SMI-SVR4) id AA14577; Fri, 30 Jun 1995 18:40:51 +0800 From: h9290218@hkusua.hku.hk (Danny Yau) Message-Id: <9506301040.AA14577@hkusua.hku.hk> Subject: E-mail address of Prof. Schaink, H.M. To: chemistry@ccl.net Date: Fri, 30 Jun 1995 18:40:50 +0800 (HKT) Cc: h9290218@hkusua.hku.hk (Danny Yau) X-Mailer: ELM [version 2.4 PL21] Content-Type: text Content-Length: 481 Dear Netters: Does anybody know the e-mail address of Prof. Schaink H.M.? He is a German doing MD simulation of hard sphere mixtures in Germany(I guess). I would like to ask him about the programming of MD simulation of binary(even ternary) mixtures. I would be much appreciated for any response. Best wishes, -- Danny Yau email: h9290218@hkusua.hku.hk Department of chemistry, or h9290218@hkusub.hku.hk The university of Hong Kong. From owner-chemistry@ccl.net Fri Jun 30 07:53:11 1995 Received: from sums1.rdg.ac.uk for J.E.Upham@reading.ac.uk by www.ccl.net (8.6.10/930601.1506) id HAA22619; Fri, 30 Jun 1995 07:44:38 -0400 Received: from scsscsc1.rdg.ac.uk by sums1.rdg.ac.uk with SMTP - Local (PP); Fri, 30 Jun 1995 12:44:23 +0100 Received: by scsscsc1.rdg.ac.uk (8.6.12/8.6.12) id MAA03728; Fri, 30 Jun 1995 12:44:15 +0100 Date: Fri, 30 Jun 1995 12:44:14 +0100 (BST) From: John Upham To: Danny Yau cc: chemistry@ccl.net, Danny Yau Subject: Re: CCL:E-mail address of Prof. Schaink, H.M. In-Reply-To: <9506301040.AA14577@hkusua.hku.hk> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Fri, 30 Jun 1995, Danny Yau wrote: > Dear Netters: > > Does anybody know the e-mail address of Prof. Schaink H.M.? Try gopher://ds.internic.net:4320/1netfind for email addresses in general. john upham John Upham, Dept. of Chemistry, University of Reading, Berks., RG6 2AD, UK. Email: scsupham@reading.ac.uk (Internet), scsupham@reading (JANET), WWW URL: http://www.chem.rdg.ac.uk/g50/mmrg/john/john.html Voice: +44 1734 875123 x7451 (day), Fax: +44 1734 311610 TCP/IP talk: talk john@134.225.168.20 From owner-chemistry@ccl.net Fri Jun 30 08:23:11 1995 Received: from hulot.lsmc.u-bordeaux.fr for dcav@hulot.lsmc.u-bordeaux.fr by www.ccl.net (8.6.10/930601.1506) id IAA22922; Fri, 30 Jun 1995 08:14:47 -0400 Received: by hulot.lsmc.u-bordeaux.fr (AIX 3.2/UCB 5.64/4.03) id AA25708; Fri, 30 Jun 1995 14:16:14 +0200 Date: Fri, 30 Jun 1995 14:16:14 +0200 From: dcav@hulot.lsmc.u-bordeaux.fr (Dominique Cavagnat) Message-Id: <9506301216.AA25708@hulot.lsmc.u-bordeaux.fr> To: chemistry@ccl.net Subject: Ab-initio Force Constants Hi, Ab-initio frequency calculations give force constants in cartesian and internal coordinates, the units being respectively hartree/bohr (and not hartree/bohr**2) and atomic units. Does somebody know how to convert them in mdyn/angstrom? Thanks for your response I will precise this question posted yesterday: we know the conversion factors for each type of internal coordinate involved in force constants (bond-bond, bond-angle and angle-angle). But the ab-initio force constant values seem not to be directly transferable with these conversion factors to do Schachtschneider calculations and find back ab-initio frequencies. Does somebody know why? C. Lapouge P.S. if you have already sent a response please send it again, we had problems with receiving mail. _______________________________| Christine Lapouge | | Laboratoire de Spectroscopie | Moleculaire et Cristalline | | Talence | France | _______________________________| From owner-chemistry@ccl.net Fri Jun 30 11:08:17 1995 Received: from earn.cvut.cz for strajbl@silicon.karlov.mff.cuni.cz by www.ccl.net (8.6.10/930601.1506) id KAA27064; Fri, 30 Jun 1995 10:57:20 -0400 Received: from ns.karlov.mff.cuni.cz by earn.cvut.cz (IBM VM SMTP V2R1) with TCP; Fri, 30 Jun 95 16:57:44 MET Received: from silicon.karlov.mff.cuni.cz by ns.karlov.mff.cuni.cz id aa23539; 30 Jun 95 16:53 MESZ Received: by silicon.karlov.mff.cuni.cz (931110.SGI/930416.SGI) for @NS.KARLOV.MFF.CUNI.CZ:CHEMISTRY@ccl.net id AA26237; Fri, 30 Jun 95 16:55:03 -0700 Date: Fri, 30 Jun 95 16:55:03 -0700 From: Marek Strajbl Message-Id: <9506302355.AA26237@silicon.karlov.mff.cuni.cz> To: CHEMISTRY@ccl.net Subject: Summary: g92 performance Thanks to everyone who responded to my mail "g92 performance". Below you will find summarized some responses. Marek =============================================================== Original posting: >Dear netters, >I have g92 on Indigo2 (32MB RAM). I use external HD scratch (1.6 GB). When I >run any computations (typically optimalization HF/6-31g*, 180 basis functions) >CPU usage for my job is only about 20-30%. CPU idles due to waiting for I/O >operations. Monitoring the input/output activity to block devices reveals >reading large bulks of data. Has anybody hint how to increase the performance >of computations. Responses: 1)---------------------------------------- We've had a similar problem with an older DEC Aplha 300. The processor is so fast that it leaves the I/O way far behind. One solution is to use the absolutely fastest disk possible. You could upgrade your SCSI controller to Fast-Wide SCSI 2, and get a FW SCSI2 disk to go along with it. I don't know if FW SCSI 2 is an option on the Indigo2, but I imagine there might be a third-party source. Also, you should make sure that you are running SCF=Direct, if you are not already. You will still have disk I/O to the .rwf, but all integrals will be handled by the cpu, without any disk I/O. This can have a dramatic effect on performance for systems of your size. Good luck. Hope this helps. Eric Patterson University of Wisconsin - Madison Department of Chemistry 2)-------------------------------------------- A similar problem on our DEC Alpha was solved by striping the scratch disk space across three physical devices, allowing more efficient I/O while also increasing the total scratch disk space to 6 GB. Bob Stolow e-mail: rstolow@pearl.tufts.edu 3)----------------------------------------------- You should make SCF=DIRECT the default for your machine. You can add this on individual jobs or you can create g92/Default.Route and put a line, -#- SCF=DIRECT in there so it becomes the site default. The conventional SCF algorithm is faster only for a range from about 50 basis functions to around 100 so for G94 we have made SCF=DIRECT the default. Not only will the I/O go down but the CPU will as well for 180 basis functions. Doug Fox help@gaussian.com 4)--------------------------------------------- Gaussian demands a lot of resources. I outlined some of the issues in a letter to the CCL about 2 months ago and appended a copy below. In Your specific case you could: - Run only 1 job at a time! - Check "%MEM" and ADD MORE RAM! Unfortunately you don't say whether your I/O is due to swapping or scratch file read/writes. If it's swapping, check using 'gr_osview -a', check your jobs memory allocations. Set "%MEM" based on: '%MEM="Total RAM - OS RAM - other job's needs"' In your case it should be "%MEM=2", that's 2 MW or 16 MB because Irix demands 16 MB itself. That means you don't have enough resources to do anything else! Properly setting "%MEM" will prevent or minimizes swapping. If you want to run something else while Gaussian is running (BUT NOT ANOTHER GAUSSIAN JOB), then you'll definitely need more RAM. More RAM, and adjusting "%MEM" accordingly, would also help speed up Gaussian jobs in your case. - If you can, create a logical volume (stripe file system) and use it for your scratch space. On a single SCSI channel this will boost I/O about 10-30% - Even better, in your case, stripe across an extra internal disk and your external drives. But DO NOT USE THE SYSTEM DISK! Since the Indigo2 has 2 separate fast-wide single ended SCSI2 channels this will double your I/O rate. But your disks/partitions must be the same size! - If you want to keep storage extermnal, some companies sell a SCSI bus extender which will allow you to connect external SCSI devices to the Indigo2 internal SCSI buss. Again, stripe across disks on multiple channels. The advantage over the preceding suggestion is that you can now use all eight SCSI addresses. Good luck! Karl _______________________________________________________________________ / \ | Comments are those of the author and not Unilever Research U. S. | | | | Karl F. Moschner, Ph. D. | | | | Unilever Research U. S. e-mail: Karl.F.Moschner@urlus.sprint.com | | 45 River Road Phone: (201) 943-7100 x2629 | | Edgewater, NJ 07020 FAX: (201) 943-5653 | \_______________________________________________________________________/ 5)----------------------------------------------------------------------------- I don't know the inner workings of g92, but it sounds to me that: you either have too little memory in your Indigo, so you are constantly swapping data to and from your disk. This can be easily verified by issuing the command 'osview', which will print a table (updated every 5 sec's or so) that shows the amount of free memory as e.g. "Free 4.7M" under the header "Real Memory". If the amount of free memory is small (say < 2M), this is probably a bottleneck, or maybe g92 just needs a lot of disk access anyway, in which case the speed of the connection to the hard disk may be the problem. I don't know if your HD is an external HD connected to your Indigo via a SCSI connection, or if it is on another machine and mounted over a network by NFS. The latter would be real slow, so mounting a disk directly on your staion would be an improvement in that case. In the other case, I guess you simply need a faster disk... Hope this helps, Paul. From owner-chemistry@ccl.net Fri Jun 30 11:53:17 1995 Received: from saturn.kent.edu for raeker@saturn.kent.edu by www.ccl.net (8.6.10/930601.1506) id LAA28074; Fri, 30 Jun 1995 11:38:30 -0400 Received: by saturn.kent.edu (AIX 3.2/UCB 5.64/4.03) id AA11829; Fri, 30 Jun 1995 11:27:40 -0400 Date: Fri, 30 Jun 1995 11:27:40 -0400 (EDT) From: "Todd J. Raeker" To: CHEMISTRY@ccl.net Subject: molecular integrals Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I am looking for a good source (book or article) that describes in detail all the integrals (analytic forms for some) that one needs to calculate. Can quantum chemists out there point me to a good source. Thanks. Todd. Dr. Todd J. Raeker | Department of Chemistry raeker@saturn.kent.edu | Kent State University Phone (216)-672-2986 | Kent, OH 44242-0001 From owner-chemistry@ccl.net Fri Jun 30 14:38:20 1995 Received: from Madder.CCIT.Arizona.EDU for POLLARD@CCIT.ARIZONA.EDU by www.ccl.net (8.6.10/930601.1506) id OAA02779; Fri, 30 Jun 1995 14:30:01 -0400 From: Received: from CCIT.ARIZONA.EDU by CCIT.ARIZONA.EDU (PMDF V4.3-13 #2381) id <01HSBD03I7SW8ZERN6@CCIT.ARIZONA.EDU>; Fri, 30 Jun 1995 11:29:33 -0700 (MST) Date: Fri, 30 Jun 1995 11:29:33 -0700 (MST) Subject: Summary of SemiEmp Methods To: chemistry@ccl.net Message-id: <01HSBD03O3ZM8ZERN6@CCIT.ARIZONA.EDU> X-Envelope-to: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-transfer-encoding: 7BIT Dear Netter, I would like to thank everyone who sent in references concerning my question. It appears that the most popular on is published in the Journal of Computer Aided Molecular Design by J.P.P. Stewert. Volume 4 Number 1. Hear are some of the other helpful references MNDO Dewar and Thiel, JACS (Journal of American Chem. Soc.) 1977,99,4899. JACS. 1978,100,3607 Organomettalics, 1986,5,375. J. Comp. Chem. 1986, 7, 140. AM1 JACS 1985, 107, 3902 Organomettalics, 1987,6,1486. Theochem. 1989, 56, 1. Inorg. Chem. 1990, 29, 3881. PM3 Journal of Comp. Chem. 1989, 10, 209. I hope these are helpful to all interested. If I receive any more I will pass them on. Thanks again. John Pollard From owner-chemistry@ccl.net Fri Jun 30 15:38:19 1995 Received: from PSUVM.PSU.EDU for KLASSEN@UVVM.bitnet by www.ccl.net (8.6.10/930601.1506) id PAA04795; Fri, 30 Jun 1995 15:35:04 -0400 Message-Id: <199506301935.PAA04795@www.ccl.net> Received: from PSUVM.PSU.EDU by PSUVM.PSU.EDU (IBM VM SMTP V2R2) with BSMTP id 7857; Fri, 30 Jun 95 15:27:21 EDT Received: from PSUVM.PSU.EDU (NJE origin LISTSERV@PSUVM) by PSUVM.PSU.EDU (LMail V1.2a/1.8a) with BSMTP id 0120; Fri, 30 Jun 1995 15:05:32 -0400 Date: Thu, 29 Jun 1995 12:35:29 -0400 From: "Jeanne C. Butler" To: chemistry@ccl.net Subject: Cornell Theory Center Symposium CORNELL THEORY CENTER SYMPOSIUM "PROTEIN STRUCTURE AND FOLDING" OCTOBER 10 -11, 1995 700 CLARK HALL CORNELL UNIVERSITY CAMPUS SPEAKERS Ken Dill, University of California, San Francisco Jane Dyson, Scripps Research Institute Steven Ealick, Cornell University Richard Friesner, Columbia University Barry Honig, Columbia University Michael Levitt, Stanford University Montgomery Pettit, University of Houston Matthew Pincus, Veterans Administration Medical Center Eugene Shakhnovich, Harvard University David Shalloway, Cornell University John Straub, Boston University WHO WE ARE The Parallel Processing Resource for Biomedical Scientists at the Cornell Theory Center (CTC) supports research in macromolecular structure and dynamics through the advancement of scalable parallel processing technology and the improvement of computational methodologies. Core research focuses on the development of scalable, portable programs to run optimally on highly parallel computing systems; the assessment of innovative software tools; and the adaptation of these tools to parallel systems for application to problems involving large molecules. This resource, funded by the National Center for Research Resources (NCRR) at the National Institutes of Health (NIH), provides high-performance computing resources, computer science expertise, and technical and visualization support for a variety of projects. Researchers interested in requesting an allocations form can contact: Pat Colasurdo, Allocations Coordinator 607-254-8694 pat@tc.cornell.edu http://www.tc.cornell.edu/UserDoc/GenInfo/alloc.html. CTC activities are supported by major funding from the National Science Foundation and New York State, with additional funding from the Advanced Research Projects Agency, the National Center for Research Resources at the National Institutes of Health, IBM, and other members of CTC's Corporate Research Institute. General information on CTC is available at http://www.tc.cornell.edu/Highlights.html. POSTER SESSION / VIDEO THEATRE To apply for a poster session and/or video theatre presentation, please send a reasearch abstract to donna@tc.cornell.edu no later than September 15, 1995. -------------------------- REGISTRATION FORM Name: ___ Company: ___ Address: ___ Telephone: ___ Fax: ___ Email: ___ How did you hear about this sympsoium: ___ ___ I will be presenting a poster ___ I will be presenting a video -------------------------- Send to: Donna Smith Conference Coordinator Cornell Theory Center 422 Frank H. T. Rhodes Hall Ithaca, NY 14853-3801 Access via URL: http://www.tc.cornell.edu/ From owner-chemistry@ccl.net Fri Jun 30 18:53:22 1995 Received: from volvo.wavefun.com for jle@toyota.wavefun.com by www.ccl.net (8.6.10/930601.1506) id SAA08246; Fri, 30 Jun 1995 18:49:44 -0400 Received: by volvo.wavefun.com (931110.SGI/930416.SGI) for chemistry@ccl.net id AA02086; Fri, 30 Jun 95 15:49:32 -0700 Received: from toyota.wavefun.com(198.147.95.4) by volvo via smap (V1.3) id sma002084; Fri Jun 30 15:49:05 1995 Received: by toyota.wavefun.com (931110.SGI/930416.SGI) for @volvo.wavefun.com:chemistry@ccl.net id AA03760; Fri, 30 Jun 95 15:49:06 -0700 From: "Joe Leonard" Message-Id: <9506301549.ZM3758@toyota.wavefun.com> Date: Fri, 30 Jun 1995 15:49:05 -0700 Reply-To: jle@wavefun.com X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: chemistry@ccl.net Subject: Seeking chemical lit on Web Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Folks, Has anybody found a chemical literature search engine on the Web (or the Net)? Something that can search by author/subject/citation, etc? Or is this still the domain of Departmental Libraries...? Thanks in advance! Joe -- ------------------------------------------------------------------------ Joe Leonard Wavefunction Inc. 18401 Von Karman, Suite 370 Irvine, CA 92715 I am a professional... 714-955-2120 do not attempt this at home. 714-955-2118 fax jle@wavefun.com From owner-chemistry@ccl.net Fri Jun 30 21:23:22 1995 Received: from nak.berkeley.edu for rishi@ucdata13.Berkeley.EDU by www.ccl.net (8.6.10/930601.1506) id VAA09693; Fri, 30 Jun 1995 21:14:26 -0400 Received: from ucdata13.Berkeley.EDU.ucdt13 (ucdata13.Berkeley.EDU [128.32.165.83]) by nak.berkeley.edu (8.6.10/8.6.10) with SMTP id SAA11918; Fri, 30 Jun 1995 18:12:52 -0700 Received: by ucdata13.Berkeley.EDU.ucdt13 (4.1/SMI-4.1) id AA00595; Fri, 30 Jun 95 18:14:26 PDT Date: Fri, 30 Jun 1995 18:14:26 -0700 (PDT) From: Rishi Jain Subject: Re: Cornell Theory Center Symposium To: DIBUG@comp.bioz.unibas.ch Cc: cnsfusers@eagle, cluster@emerald.tc.cornell.edu, jhc@TC.Cornell.EDU, jzarb@rhqum21.ibm.com, Jhose@cs.ucsd.edu, FC03@Lehigh.edu, Servin@venus.gsd.harvard.edu, Jisham@DALVM41B.vnet.ibm.com, super@siam.org, Lalor@kgnvma.vnet.ibm.com, RRH@DFWVM04.vnet.ibm.com, Farazdel@nycvmic1.vnet.ibm.com, GUDURU%TSU.BITNET@interbit.cren.net, titseng@galluj.gallaudet.edu, ciampa@ipifidpt.difi.unipi.it, trevorp@gandalf.umcs.maine.edu, wakatani@dat.cse.ogi.edu, xchen@lps.cornell.edu, ritchie@ned1.sims.nrc.ca, zdeng@c240.lrsm.upenn.edu, mcken@dmark.wharton.upenn.edu, Ttchen@top.cis.syr.edu, dwoodall@ted.uidaho.edu, dantu@cesl.rutgers.edu, tny8310@cs.rit.edu, manish@arthur.psu.edu, sethna@helois.tn.cornell.edu, gpl@CHARM.HEPTH.CORNELL.EDU, vg2y@eagle.tc.cornell.edu, hurf@graphics.cornell.edu, chemistry@ccl.net, gromos@igc.chem.ethz.ch, dibug@comp.bioz.unibas.ch, charmm-bbs@emperor.harvard.edu, amber@cgl.ucsf.edu, sybylreq@quant.chem.rpi.edu, spasms-users@cgl.ucsf.edu, mmodinfo@uoft02.utoledo.edu, hyperchem@autodesk.com, kenneth@erin1.ucd.ie, rvs22@jpnaist, sthomas@rpn.aes.doe.ca, i21huang%etsu.BITNET@interbit.cren.net, narayani@hardy.u.washington.edu, tirion@craft.camp.clarkson.edu, philipp@lcvax.lehman.cuny.edu, geetha@cs.buffalo.edu, kedziera@ram.cuny.geneseo.edu, d@hd.org, carlosmz@vnet.ibm.com, mhhj@eagle.tc.cornell.edu, carol@hpcwire.ans.net, brad_hay@tfbbs.wimsey.com, mmmclaug@cat.syr.edu, ram@eniak.cf.com, sykang@mailbox.syr.edu, zalewski_j@utpb.pb.utexas.edu, epartlan@slate.mines.colorado.edu, bmadhusu@libserv1.ic.sunysb.edu, aalcaraz@rac4.ccm.itesm.mx, b4i@mace.cc.purdue.edu, sweet@selway.umt.edu, dlandau@uga.edu, nvramire@campus.mty.itesm.mx, rob@cam.cornell.edu, marciano@cs.umn.edu, qing@utkux1.utk.edu, jccehn@mit.edu, c.k.lee@larc.nasa.gov, bogucki@pucc.princeton.edu, ec15@crux1.cit.cornell.edu, cmc8b@faraday.clas.virginia.edu, janet_brown-aist@qmengr.mail.cornell.edu, gk@cfm.brown.edu, femi@cs.hampton.edu, femi@engri.hampton.edu, alholoun@udmercy.edu, alo@uh.dt.edu, anderson@eesun1.engr.subr.edu, easikele@stokes.wilberforce.edu, cssaa@faculty.engr.ccny.cuny.edu, bailey@suranet, bennett@maps.gsfc.nasa.gov, k4clb@calvin.gsfc.nasa.gov, sepideh@jacks.gsfc.nasa.bgov, bouldin@sun1.engr.utk.edu, brantley@cerritos.edu, mbrown@gsfcmail.gsfc.nasa.gov, mburrell@ccmail.gsfc.nasa.gov, campbell@nssdca.gsfc.nasa.gov, tracy@maps.gsfc.nasa.gov, mxy.d1ur0oi@moe.morgan.edu, asuixdo1@asntsu.asn.net, jdixon@anc.edu, ben@unidata.ucar.edu, sdrake@umes3.umd.edu, dunningd@aol.com, lhayden@uncecs.edu, eshun@garfield.ncat.edu, gfinley%udcvax.BITNET@interbit.cren.net, pat.gary@gsfc.nasa.gov, abraham@acd.tusk.edu, ola@gaia.physics.cav.auc.edu, a.gooden@eoep.hq.nasa.gov, milton.halem@gsjc.nasa.gov, hardyl@ncat.edu, harmon@vm.cc.famu.edu, james@maps.gsfc.nasa.gov, charvey@muspin.gsfc.gov, charvey@moe.morgan.edu, bhawkins@maa.org, lhayden2@sun1.ecsu.edu, lhayden@sun1.ecsu.edu, houston@ecsvax.uncecs.edu, chughes@cosc.bsu.umd.edu, phughes@cosc6.bsu.umd.edu, jackson@nsipo.arc.nasa.gov, marcyj@athena.ncat.edu, mjohnson@athena.ncat.edu, kerseye@athena.ncat.edu, hbcsc095@huey.csun.edu, lambcl@alpha.ecsu.edu, alawrenc@etta.auc.edu, lewis@ms.uky.edu, lupton@piper20.eta.morgan.edu, lupton@enzo.eta.morgan.edu, barry.lutz@nau.edu, blynds@unidata.ucar.edu, majied@ail.com, tm@cs.hampton.edu, jmalone@oeop.hq.nasa.gov, prjmclean@alpha.ecsu.edu, gmelara@huey.csun.edu, dmenchan@gsfcmail.nasa.gov, jnall@ccmail.gsfc.nasa.gov, narang@acd.tusk.edu, oconnell@cesdis.gsfc.nasa.bgov, eoke@maps.gsfc.nasa.gov, rogerpii@wam.umd.edu, lpicha@cesdis1.gsfc.nasa.gov, t@TC.Cornell.EDU In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII get me off this mailing list. thanks. rishi. On Thu, 29 Jun 1995, Jeanne C. Butler wrote: > CORNELL THEORY CENTER SYMPOSIUM > > "PROTEIN STRUCTURE AND FOLDING" > > OCTOBER 10 -11, 1995 > > 700 CLARK HALL > > CORNELL UNIVERSITY CAMPUS > > SPEAKERS > Ken Dill, University of California, San Francisco > Jane Dyson, Scripps Research Institute > Steven Ealick, Cornell University > Richard Friesner, Columbia University > Barry Honig, Columbia University > Michael Levitt, Stanford University > Montgomery Pettit, University of Houston > Matthew Pincus, Veterans Administration Medical Center > Eugene Shakhnovich, Harvard University > David Shalloway, Cornell University > John Straub, Boston University > > WHO WE ARE > The Parallel Processing Resource for Biomedical Scientists at the Cornell > Theory Center (CTC) supports research in macromolecular structure and > dynamics through the advancement of scalable parallel processing technology > and the improvement of computational methodologies. Core research focuses > on the development of scalable, portable programs to run optimally on > highly parallel computing systems; the assessment of innovative software > tools; and the adaptation of these tools to parallel systems for > application to problems involving large molecules. > > This resource, funded by the National Center for Research Resources (NCRR) > at the National Institutes of Health (NIH), provides high-performance > computing resources, computer science expertise, and technical and > visualization support for a variety of projects. Researchers interested in > requesting an allocations form can contact: > > Pat Colasurdo, Allocations Coordinator > 607-254-8694 > pat@tc.cornell.edu > http://www.tc.cornell.edu/UserDoc/GenInfo/alloc.html. > > CTC activities are supported by major funding from the National Science > Foundation and New York State, with additional funding from the Advanced > Research Projects Agency, the National Center for Research Resources at the > National Institutes of Health, IBM, and other members of CTC's Corporate > Research Institute. General information on CTC is available at > http://www.tc.cornell.edu/Highlights.html. > > POSTER SESSION / VIDEO THEATRE > To apply for a poster session and/or video theatre presentation, please > send a reasearch abstract to donna@tc.cornell.edu no later than September > 15, 1995. > > -------------------------- > REGISTRATION FORM > Name: ___ > > Company: ___ > > Address: ___ > > Telephone: ___ > > Fax: ___ > > Email: ___ > > How did you hear about this sympsoium: ___ > > ___ I will be presenting a poster > > ___ I will be presenting a video > -------------------------- > > > Send to: > Donna Smith > Conference Coordinator > Cornell Theory Center > 422 Frank H. T. Rhodes Hall > Ithaca, NY 14853-3801 > > Access via URL: > http://www.tc.cornell.edu/ > > > ____________________________________________________________________________ > The following information is automatically appended by the mailer. > This list is called DIBUG@COMP.BIOZ.UNIBAS.CH and covers the Discover, > Insight and Biosym products User group. Mail (un)subscribe messages to > DIBUG-REQUEST@COMP.BIOZ.UNIBAS.CH, other to DIBUG-ADMIN@COMP.BIOZ.UNIBAS.CH > The archive is available on bioftp.unibas.ch as FTP and GOPHER/WWW service. > > > > From owner-chemistry@ccl.net Fri Jun 30 23:38:29 1995 Received: from gatekeeper.es.dupont.com for stoutepf@chemsci1.dmpc.com by www.ccl.net (8.6.10/930601.1506) id XAA10638; Fri, 30 Jun 1995 23:28:04 -0400 Received: by gatekeeper.es.dupont.com; id AA19131; Fri, 30 Jun 95 23:27:49 -0400 Received: from [158.117.200.143] (llm200143.dmpc.com) by chemsci1.dmpc.com (4.1/SMI-4.1) id AA02603; Fri, 30 Jun 95 23:25:51 EDT Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-Organization: The DuPont Merck Pharmaceutical Company X-Mailer: Eudora 1.5.1 for Macintosh X-Url: http://www.halcyon.com/stouten/index.html Date: Fri, 30 Jun 1995 23:26:03 -0500 To: chemistry@ccl.net, gromos@igc.chem.ethz.ch From: stoutepf@chemsci1.dmpc.com (Pieter Stouten) Subject: SGI R8000: GROMOS and compiler flags Cc: bmb5dva@vax.bio.leeds.ac.uk (Daan van Aalten), Rob.Hooft@EMBL-Heidelberg.de, clark@karazm.math.uh.edu (Terry Clark), Philippe Hunenberger I have two questions related to running GROMOS on SGI R8000's. 1) What Fortran compiler flags does one have to use to generate optimal GROMOS single-processor executables? I have heard that the standard flags do not generate code that takes advantage of the R8000's architecture. Is that true? 2) I intend to run GROMOS on an 8 processor (R8000's) Power Challenge. Is there a parallel GROMOS version that also takes advantage of the R8000's architecture? About four years ago Terry Clark had a parallel Stellar version. Does anybody know what happened to that version? Is there another (better?) version that will work on the Power Challenge? Thanks in advance for your help, Pieter. -- Pieter Stouten, Senior Research Scientist || Nothing shocks me; Computer Aided Drug Design Group || The DuPont Merck Pharmaceutical Company || I am a scientist! P.O. Box 80353, Wilmington, DE 19880-0353 || Phone: +1 (302) 695 3515 || -- Fax: +1 (302) 695 2813 || Internet: stoutepf@chemsci1.dmpc.com || Indiana Jones