From chemistry-request@server.ccl.net Fri Mar 17 05:15:42 2000 Received: from wrzx07.rz.uni-wuerzburg.de (wrzx07.rz.uni-wuerzburg.de [132.187.1.7]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA09468 for ; Fri, 17 Mar 2000 05:15:42 -0500 Received: from wocx61.chemie.uni-wuerzburg.de (root@wocx61.chemie.uni-wuerzburg.de [132.187.64.61]) by wrzx07.rz.uni-wuerzburg.de (8.8.8/8.8.8/uniwue-MM-1.01) with ESMTP id LAA16786 for ; Fri, 17 Mar 2000 11:15:32 +0100 (MET) Received: from chemie.uni-wuerzburg.de (rummey@localhost [127.0.0.1]) by wocx61.chemie.uni-wuerzburg.de (8.9.3/8.9.3/uniwue-C-1.0) with ESMTP id LAA27286 for ; Fri, 17 Mar 2000 11:16:59 +0100 Sender: rummey@chemie.uni-wuerzburg.de Message-ID: <38D2061B.671FBDD1@chemie.uni-wuerzburg.de> Date: Fri, 17 Mar 2000 11:16:59 +0100 From: Christian Rummey X-Mailer: Mozilla 4.61 [en] (X11; I; Linux 2.3.29 i686) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: chkmove (g98) on dec alpha Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, recently we installed a dec alpha (xp1000) for g98 calculations. I installed the mathematical libraries and everything seems to run fine. However if one tries to start chkmove you get the following error: $ ./chkmove 7122:./chkmove: /sbin/loader: Fatal Error: cannot map util.so $ Anny suggestions about missing packages or something else ? thanks, c. -- Christian Rummey, Dipl. Chem. Institut fuer Organische Chemie, Universitaet Wuerzburg mailto:rummey@chemie.uni-wuerzburg.de registered linux user #92917 From chemistry-request@server.ccl.net Thu Mar 16 18:28:50 2000 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA07273 for ; Thu, 16 Mar 2000 18:28:50 -0500 Received: from mercury.chem.csiro.au (mercury.chem.CSIRO.AU [138.194.50.8]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id SAA05602 for ; Thu, 16 Mar 2000 18:28:42 -0500 (EST) Received: from [138.194.46.107] (cpr-46107.chem.csiro.au [138.194.46.107]) by mercury.chem.csiro.au (8.9.3/8.9.3) with ESMTP id KAA20202; Fri, 17 Mar 2000 10:28:31 +1100 (EST) X-Sender: win097@mail.chem.csiro.au Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 17 Mar 2000 10:28:30 +1100 To: CHMINF-L@LISTSERV.INDIANA.EDU, chemistry@ccl.net From: "Dr. Dave Winkler" Subject: Pacifichem 2000 - Symposium on Mathematical and Computational Aspects of Drug Design Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id SAA07274 Please excuse cross posting. CALL FOR PAPERS - MATHEMATICAL AND COMPUTATIONAL ASPECTS OF DRUG DESIGN The 2000 International Chemical Congress of Pacific Basin Societies will take place in Honolulu, Hawaii, from December 14 - 19, 2000. The congress is co-sponsored by the American Chemical Society , the Chemical Society of Japan, the Canadian Society for Chemistry, the New Zealand Institute of Chemistry and the Royal Australian Chemical Institute. Chemical Societies in the countries that border the Pacific Ocean will be Official Participating Organizations. Overall, 6,000 reports on current research and development will be presented in 179 symposia and in oral and poster general sessions in 10 topical areas. At Pacifichem 95 there were around 12,000 participants. You are invited to submit an abstract for a paper or poster to be considered for presentation at symposium #140 "Mathematical and Computational Aspects of Molecular Design", co-organized by Dr. Gerry Maggiora, Pharmacia Upjohn (USA), Dr. Glen Kellogg, Virginia Commonwealth University (USA), Prof. Yoshimasa Takahashi, Toyohashi University of Technology (Japan), Prof. Huang Hsing Hua, National University of Singapore, and Dr. David Winkler, CSIRO Division of Molecular Science (Australia). The symposium will feature papers from: Paul Mezey Canada Chemical topology Paul Labute Canada Bayesian methods Anthony Nicholls USA Grasp/Delphi electrostatics Gordon Crippen USA TBA Bob Pearlman USA Descriptors/diversity Gerry Maggiora USA Cell-based diversity optional Rick Gussio USA Mining NCI database Frank Burden Australia SAR by Gaussian processes Dave Winkler Australia ARD and Bayesian nets in QSAR Shinsaku Fujita Japan Combinatorial Enumeration Hiroshi Chuman Japan Voronoi Field Analysis. Takashi Okada Japan Data Mining Dimitris Agrafiotis USA Drug/non drug molecules Glen Kellogg USA Empirical Free Energy Scoring of Biological Interactions Yoshimasa Takahashi Japan Topological Fragment Spectrum Abstracts of approximately 150 words must be submitted to the Congress Secretariat at ACS by April 3, 2000, for paper versions, or April 14 electronically. The congress abstract form is available for electronic retrieval and submission from the Pacifichem 2000 web site at http://www.acs.org/meetings/pacific2000 Paper forms can be obtained by contacting the Congress Secretariat at Pacifichem Congress Secretariat American Chemical Society 1155-16th S., N.W. Washington, DC 20036, USA e-mail: pacifichem@acs.org To encourage attendance at the congress by young chemistry professionals >from developing countries that border the Pacific Ocean, the sponsoring societies of Pacifichem 2000 are making available up to 40 grants of $1,000 (U.S.) plus complimentary registration to assist with travel and attendance costs. Details about the scholarship are to be found on the congress web site. If you have any questions please contact any of the organizers at the email addresses shown below: Dr. David A. Winkler dave.winkler@molsci.csiro.au Dr. Gerry M. Maggiora GMMAGGIO@am.pnu.com Prof. Yoshimasa Takahashi taka@mis.tutkie.tut.ac.jp Dr. Glen Kellogg gkellogg@iridium.isbdd.vcu.edu Prof. Huang Hsing Hua chmhhh@leonis.nus.sg Cheers, Dave Dr. David A. Winkler Email: dave.winkler@molsci.csiro.au Senior Principal Research Scientist Voice: 61-3-9545-2477 CSIRO Molecular Science Fax: 61-3-9545-2446 Private Bag 10,Clayton South MDC 3169 http://www.csiro.au Australia http://www.molsci.csiro.au From chemistry-request@server.ccl.net Thu Mar 16 21:06:09 2000 Received: from deimos.cber.nih.gov (deimos.cber.nih.gov [128.231.52.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id VAA07827 for ; Thu, 16 Mar 2000 21:06:09 -0500 Received: from localhost by deimos.cber.nih.gov with SMTP (1.37.109.14/16.2) id AA054268074; Thu, 16 Mar 2000 20:54:34 -0500 Date: Thu, 16 Mar 2000 20:54:34 -0500 (EST) From: Rick Venable To: "Bruce A. Luxon" Cc: CHEMISTRY@ccl.net Subject: Re: CCL:License Transfer In-Reply-To: <38D0F4B5.4B55F1BA@nmr.utmb.edu> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Thu, 16 Mar 2000, Bruce A. Luxon wrote: > I've just recently received a new SGI and want to transfer our FELIX > license from the old slow machine to the new fast machine. MSI just > quoted me $500 just to transfer the license - a seemingly trivial > task. This seems outrageous to me. Is this typical? As an academic > user I am having increasing difficulty supporting the use of > commercial software at these prices. Any comments or advice? It certainly seems to be typical of MSI, anyway; they seem to epitomize collecting money for doing next to nothing. Other companies are much more reasonable about license transfers (no charge), or offer floating licenses so that you can install on multiple machines (but only run on one). You'd think a software company would have a better understanding of redundancy, but such concepts rarely make it from the back rooms to the Marketing Dept. At NIH and elsewhere, a package called NMRpipe is being used for many NMR data processing tasks, especially multidimensional techniques. It's freely available for Unix (or Linux). It uses the Unix pipe concept to pass data from one program module to another, the data formats are documented, and user interaction is often through dialog boxes produced via Tcl/Tk. It makes the overall system highly flexible, not overly to learn, and user extendable. Contact the author, Frank Delaglio, at delaglio@helix.nih.gov for more details, and information on how to obtain the program. A company has acquired the MS Windows rights to the code, so the version for e.g. NT cost some money. -- Rick Venable =====\ |=| "Eschew Obfuscation" FDA/CBER Biophysics Lab |____/ |=| Bethesda, MD U.S.A. | \ / |=| ( Not an official statement or Rick_Venable@nih.gov | \ / |=| position of the FDA; for that, http://www.erols.com/rvenable \/ |=| see http://www.fda.gov ) From chemistry-request@server.ccl.net Thu Mar 16 23:24:31 2000 Received: from havana.ks.uiuc.edu (havana.ks.uiuc.edu [130.126.120.73]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id XAA08256 for ; Thu, 16 Mar 2000 23:24:31 -0500 Received: from bastogne.ks.uiuc.edu (bastogne.ks.uiuc.edu [130.126.120.128]) by havana.ks.uiuc.edu (8.9.1/8.9.1) with ESMTP id WAA26725 for ; Thu, 16 Mar 2000 22:24:27 -0600 (CST) Received: (from brunner@localhost) by bastogne.ks.uiuc.edu (8.9.1b+Sun/8.9.1) id WAA04617 for chemistry@ccl.net; Thu, 16 Mar 2000 22:24:30 -0600 (CST) Date: Thu, 16 Mar 2000 22:24:30 -0600 From: Robert Brunner To: chemistry@ccl.net Subject: Re: BioCoRE - a structural biology portal Message-ID: <20000316222429.A4605@ks.uiuc.edu> Reply-To: rbrunner@uiuc.edu Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii X-Mailer: Mutt 1.0i On Wed, Mar 15, 2000 at 10:43:34PM -0800, Eugene Leitl wrote: > > So, how many truckloads of DEC (Compaq) Alphas have been shipped to > UIUC recently? ;) Well, we could always use a few more... BioCoRE development is still in the early stages. We have several tools working now, and we have many more ideas which we plan to implement. Thanks for the comments. At this stage, comments and ideas are especially useful. > Seriously, for system sizes and user numbers beyond the trivial we're > talking serious amounts of tightly coupled iron here (you do mention > "Interactive MD" in "Description"). Also, (with the possible exception > of server-side Java), Java VM implementations are known to be so buggy > and slow to be unusable in practice. The goal of BioCoRE is to provide integrated tools necessary for researchers in structural biology. Many of those tools, (eg. collaboration notebooks, tools for writing documents/papers) are not particularly bandwidth-intensive, yet would simplify the work of researchers. Some tools such as Interactive MD, do require fairly low-latency connections to remote computers (roughly 10Mb/s ethernet speeds, not more exotic LAN technologies). In the next few years, we expect such connectivity to be available to an increasing percentage of our users. In fact, it's the high bandwidth promise of the NGI (Next Generation Internet) which will be available to scientists in many academic research institutions, that has been one of the driving forces behind BioCoRE. At the same time, we are thinking about a number of solutions which would allow more interaction between researchers, without requiring great bandwidth. Here's one example: consider researchers working at several sites. Several meet on a BioCoRE chat channel, or in some kind of video conference, to discuss some work. They run VMD and bring up views of their molecules. When one person wants to discuss a particular view to discuss with the others, he triggers a "Publish" function, which connects to the others' VMD sessions and replicates the view. Such a function will not require nearly the bandwidth of IMD, while still facilitating the kind of cooperation which currently requires a face-to-face meeting. Currently, we are only planning to use Java for various kinds of network interaction and interface layers, not the hard-core computational components of the collaboratory. So we believe that the performance problems with Java will be secondary. If performance turns out to be a problem, we have no aversion to more traditional languages. > I haven't missed the frequent occurance of "distributed" in your > overview article, but does it really work in practice? (I know > VMD/NAMD does, but your approach seems to be different, both because > of use of nonlocal networking with necessarily poor latency and > throughput, and trivial portability at the price of very poor > performance due to Java). Well, this is ongoing work, but we are fairly confident that our distributed approach will work. Part of the research will be to discover what works now, and what will work with the infrastructure a few years down the road. We don't plan on re-creating functionality unless it is absolutely necessary. Our approach is to connect up existing component (such as VMD and NAMD) whenever possible. We think that Java will be a good tool for such connections. If you want to contact us directly, send email to collaboratory@ks.uiuc.edu. Robert Brunner rbrunner@uiuc.edu From chemistry-request@server.ccl.net Fri Mar 17 08:32:08 2000 Received: from arianna.cineca.it (dns.cineca.it [130.186.1.53]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA11038 for ; Fri, 17 Mar 2000 08:32:07 -0500 Received: from sirio.cineca.it (sirio.cineca.it [130.186.1.1]) by arianna.cineca.it (8.9.3/8.9.3/CINECA 3.0) with ESMTP id OAA10981; Fri, 17 Mar 2000 14:31:56 +0100 (MET) Received: from localhost (abc0@localhost) by sirio.cineca.it (8.9.3+Sun/8.9.1) with ESMTP id OAA26502; Fri, 17 Mar 2000 14:31:51 +0100 (GMT) Date: Fri, 17 Mar 2000 14:31:51 +0100 (GMT) From: Sigismondo Boschi Reply-To: Sigismondo Boschi To: Christian Rummey cc: chemistry@ccl.net Subject: Re: CCL:chkmove (g98) on dec alpha In-Reply-To: <38D2061B.671FBDD1@chemie.uni-wuerzburg.de> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, Usually this error comes when a library is missing from the standard dynamic loader path (/lib /usr/lib). Usually it works correctly setting "LD_LIBRARY_PATH" to the path of the library ($g98root/g98). And usually it is set by "source $g98root/g98/bsd/g98.login" (csh-like) shell) or ". $g98root/g98/bsd/g98.profile" (sh-like shell). I say "usually" because I do not use it on Alpha workstations. I hope this helps! Sigismondo Boschi ------------------------------------------------------------------------- |Sigismondo Boschi, Ph.D. |tel: +39 051 6171559 | |CINECA (High Performance Systems) |fax: +39 051 6137273 - 6132198 | |via Magnanelli, 6/3 |e-mail: s.boschi@cineca.it | |40033 Casalecchio di Reno (BO)-ITALY |WWW: http://www.cineca.it | ------------------------------------------------------------------------- On Fri, 17 Mar 2000, Christian Rummey wrote: > > Hi, > > recently we installed a dec alpha (xp1000) for g98 calculations. I > installed the mathematical libraries and everything seems to run fine. > However if one tries to start chkmove you get the following error: > > $ ./chkmove > 7122:./chkmove: /sbin/loader: Fatal Error: cannot map util.so > $ > > Anny suggestions about missing packages or something else ? > > thanks, > c. > > -- > Christian Rummey, Dipl. Chem. > Institut fuer Organische Chemie, Universitaet Wuerzburg > mailto:rummey@chemie.uni-wuerzburg.de > registered linux user #92917 > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > > From chemistry-request@server.ccl.net Fri Mar 17 09:26:57 2000 Received: from kasei.materials.ox.ac.uk (kasei.materials.ox.ac.uk [163.1.64.46]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA11289 for ; Fri, 17 Mar 2000 09:26:56 -0500 Received: from localhost (hfield@localhost) by kasei.materials.ox.ac.uk (8.9.3/8.9.3) with ESMTP id OAA22364 for ; Fri, 17 Mar 2000 14:28:54 GMT X-Authentication-Warning: kasei.materials.ox.ac.uk: hfield owned process doing -bs Date: Fri, 17 Mar 2000 14:28:54 +0000 (GMT) From: Andrew Horsfield X-Sender: hfield@kasei.materials.ox.ac.uk Reply-To: Andrew Horsfield To: Computational Chemistry List Subject: Gradient corrections again Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, Having taken a look at some gradient correction papers, there are a couple of features that strike me. The first if the complexity of evaluating the exchange-correlation potential, and hence the need for tricks to stabilise the numerics - at least on FFT meshes. The second is the importance of fitting. This leads to my questions: 1) Has anyone developed an alternative non-local scheme that produces smoother potentials than the gradient corrections (some weighted density scheme seems an obvious choice - the only examples of this I have seen appear to be worse than LDA). 2) Has anyone tried fitting an LDA form in the same way that GGA forms are fitted, just to see what happens? If so, what are the results like? Cheers, Andrew +----------------------------------------------------+ Andrew Horsfield e-mail: horsfield@fecit.co.uk FECIT, 2 Longwalk Road, Stockley Park, Uxbridge, Middlesex UB11 1AB, United Kingdom. phone: +44-(0)181-606-4653 FAX: +44-(0)181-606-4422 +----------------------------------------------------+ From chemistry-request@server.ccl.net Thu Mar 16 16:13:27 2000 Received: from hermes.iupui.edu (hermes.iupui.edu [134.68.220.31]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA06796 for ; Thu, 16 Mar 2000 16:13:27 -0500 Received: from macgw.chem.iupui.edu (macgw.chem.iupui.edu [134.68.137.71]) by hermes.iupui.edu (8.9.3/8.9.3/1.2IUPUIPO) with SMTP id QAA20070; Thu, 16 Mar 2000 16:13:28 -0500 (EST) Message-ID: Date: 16 Mar 2000 16:24:45 -0500 From: "Boyd" Subject: deadline nears for 1000 dollar COMP award To: "CHMINF-L" , "MacroModel list" , "OSC CCL" , "PDB list" , "QSAR and Modelling Society" X-Mailer: Mail*Link SMTP for Quarterdeck Mail; Version 4.1.0 Hi, Please excuse the cross posting. The American Chemical Society's Computers in Chemistry Division (COMP) is organizing a Symposium on Emerging Technologies which will be held at the Washington, DC, national meeting, August 20-24, 2000. An award of $1000 will be given to the best oral paper presented at the Symposium. The competition is open to everyone who has computational research to present. Computational chemistry, molecular modeling, combinatorial library design, molecular design, and simulation are among the topics that are encouraged. In order to participate, e-mail a 1000-word abstract to me no later than April 7, 2000. All papers will be evaluated based on the impact the research will have on the future of computational chemistry and allied sciences. The papers can be in any area of computational chemistry, molecular modeling, or compound/library design (what some people might call cheminformatics). The abstract must be in text-only or MS Word. These long abstracts will be reviewed by a panel of experts. The best contributions will be selected for oral presentations at the meeting in Washington. The remaining contributions will be presented at an evening poster session. It is essential that participants ALSO submit a short regular ACS abstract to the web-based system at http://www.acs.org/meetings/ by April 12. At the Washington ACS meeting, the oral presentations will be judged by the panel of experts, and the one winner of the $1000 prize will be selected and awarded following the talks. Sincerely, Donald B. Boyd, Ph.D. Editor, Journal of Molecular Graphics and Modelling (publication of the ACS COMP division and MGMS) http://chem.iupui.edu/~boyd/jmgm.html Editor, Reviews in Computational Chemistry http://chem.iupui.edu/rcc/rcc.html Department of Chemistry Indiana University-Purdue University at Indianapolis 402 North Blackford Street Indianapolis, Indiana 46202-3274, U.S.A. Telephone 317-274-6891, FAX 317-274-4701 E-mail boyd@chem.iupui.edu From chemistry-request@server.ccl.net Fri Mar 17 12:14:12 2000 Received: from cns.FTA-Berlin.de (root@cns.FTA-Berlin.de [141.16.244.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA13536 for ; Fri, 17 Mar 2000 12:14:12 -0500 Received: from cs1.FTA-Berlin.de (root@cs1.FTA-Berlin.de [194.25.98.134]) by cns.FTA-Berlin.de (8.9.3/8.9.3) with ESMTP id RAA29335; Fri, 17 Mar 2000 17:23:46 +0100 Received: from langmuir.aca-berlin.de (hofmann@langmuir.ACA-Berlin.de [141.16.16.120]) by cs1.FTA-Berlin.de (8.9.3/8.9.3) with ESMTP id RAA06716; Fri, 17 Mar 2000 17:24:34 +0100 Date: Fri, 17 Mar 2000 17:26:39 +0100 (CET) From: Alexander Hofmann To: Andrew Horsfield cc: Computational Chemistry List Subject: Re: CCL:Gradient corrections again In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII > 1) Has anyone developed an alternative non-local scheme that produces > smoother potentials than the gradient corrections (some weighted > density scheme seems an obvious choice - the only examples of this I > have seen appear to be worse than LDA). Hi Andrew, as I remember, Schwerdtfeger, New Zealand, did some work on other or improved gradient correcetions to LDA. I've heard only a lesson about it, I've not seen a paper (because I did not look for). Alex --- Dr. Alexander Hofmann Institut fuer Angewandte Chemie Berlin-Adlershof e.V. Richard-Willstaetter-Str. 12 D-12489 Berlin hofmann@aca-berlin.de Tel.: 030/6392-4408 Fax.: 030/6392-4350 PGP-Private key: http://www.uni-leipzig.de/~quant/hofmann/alexander.hofmann.pubkey.asc From chemistry-request@server.ccl.net Fri Mar 17 12:16:34 2000 Received: from ojala.u-strasbg.fr (ojala.u-strasbg.fr [130.79.34.21]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA13594 for ; Fri, 17 Mar 2000 12:16:33 -0500 Received: (from leclerc@localhost) by ojala.u-strasbg.fr (980427.SGI.8.8.8/980728.SGI.AUTOCF) id SAA10588; Fri, 17 Mar 2000 18:24:51 +0100 (CET) Date: Fri, 17 Mar 2000 18:24:51 +0100 (CET) Message-Id: <200003171724.SAA10588@ojala.u-strasbg.fr> From: Fabrice Leclerc To: chemistry@ccl.net Subject: g98 & Red Hat 6.1 Hi, I've tryed to install g98 on linux Red Hat 6.1 but I got stuck at some point during the compilation. I'm using g77 and two libraries: libblas and libf2c. The compilation ends with the following message: f77 -O2 -o l117.exe ml117.o l117.a util.a /usr/lib/libblas.a \ /usr/lib/libf2c.a util.a(mdfork.o): In function `mdfork_': mdfork.o(.text+0x7): undefined reference to `fork_' util.a(mdjoin.o): In function `mdjoin_': mdjoin.o(.text+0x1c): undefined reference to `wait_' collect2: ld returned 1 exit status make: *** [l117.exe] Error 1 endif I guess a few people have already compiled successfully g98 on linux. Any advice would be welcome. Fabrice Leclerc. From chemistry-request@server.ccl.net Fri Mar 17 12:42:33 2000 Received: from mail.usask.ca (mail.usask.ca [128.233.3.34]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA13989 for ; Fri, 17 Mar 2000 12:42:32 -0500 Received: from CONVERSION-DAEMON by mail.usask.ca (PMDF V5.2-32 #41894) id <0FRK00O01UIJ0K@mail.usask.ca> for chemistry@ccl.net; Fri, 17 Mar 2000 11:42:19 -0600 (CST) Received: from xraymicro ([128.233.48.116]) by mail.usask.ca (PMDF V5.2-32 #41894) with SMTP id <0FRK00L3LUIIA3@mail.usask.ca> for chemistry@ccl.net; Fri, 17 Mar 2000 11:42:19 -0600 (CST) Date: Fri, 17 Mar 2000 11:43:40 -0600 From: Stephen Urquhart Subject: Experiences running G98 on Alpha/Linux X-Sender: sgu703@duke.usask.ca To: chemistry@ccl.net Message-id: <3.0.3.32.20000317114340.00849b60@duke.usask.ca> MIME-version: 1.0 X-Mailer: QUALCOMM Windows Eudora Pro Version 3.0.3 (32) Content-type: text/plain; charset="us-ascii" Dear list members: I am considering several different low-cost computers for performing g98 and other forms of calculations on. In serious contention are alpha 21264 computers running linux. These computers appear to offer serious bang for the buck. Since I am not a programmer, I am concerned about my ability to support my research on these systems. Has anyone had any experience - positive or negative - with compiling and successfully running g98 on linux/alpha combinations? I am also interested in running a graphical front end (gaussview and/or spartan) and IDL. Thanks in advance, Stephen Urquhart Assistant Professor Department of Chemistry University of Saskatchewan, Saskatoon SK S7N 5C9 Phone: (306) 966-4657 Fax: (306) 966-4730 Email: stephen.urquhart@usask.ca