From h8714031@hkuxa.hku.hk Mon May 9 00:52:46 1994 Received: from hkuxb.hku.hk for h8714031@hkuxa.hku.hk by www.ccl.net (8.6.4/930601.1506) id AAA15250; Mon, 9 May 1994 00:40:31 -0400 Received: by hkuxb.hku.hk (5.57/Ultrix3.0-C) id AA27697; Mon, 9 May 94 12:45:11 +0800 From: h8714031@hkuxa.hku.hk (Mok Kam Wah) Message-Id: <9405090445.AA27697@hkuxb.hku.hk> Subject: Anybody has compiled GAMESS on Alpha? To: chemistry@ccl.net (Computational Chemistry) Date: Mon, 9 May 94 12:45:10 WST X-Mailer: ELM [version 2.3 PL0] Dear Netters, I just want to know is there any problem in compiling GAMESS (USA version) on an Alpha machine? K.W. -- K.W.Mok E-Mail: h8714031@hkuxa.hku.hk Tel:(852)-859-8909 Dept. of Chem., University of Hong Kong. FAX:(852)-857-1586 From jmuilu@joyke7.joensuu.fi Mon May 9 07:52:52 1994 Received: from joyx.joensuu.fi for jmuilu@joyke7.joensuu.fi by www.ccl.net (8.6.4/930601.1506) id HAA04477; Mon, 9 May 1994 07:23:14 -0400 Received: by joyx.joensuu.fi (5.57/Ultrix3.0-C) id AA01996; Mon, 9 May 94 14:20:03 +0300 Received: by joyke7.joensuu.fi (NX5.67d/NeXT-2.0) id AA12761; Mon, 9 May 94 14:22:51 +0300 Date: Mon, 9 May 94 14:22:51 +0300 From: jmuilu@joyke7.joensuu.fi (Juha Muilu) Message-Id: <9405091122.AA12761@joyke7.joensuu.fi> Received: by NeXT.Mailer (1.100) Received: by NeXT Mailer (1.100) To: chemistry@ccl.net Subject: g92 benchmarks Dear People, I'm looking for Gaussian92 benchmarks for DEC Alpha workstations. Especially elapsed,cpu and system times of the test job number 178 (from G92 test suite) are welcome. I will summarize if I get enough responses. Juha Muilu Department of Chemistry,University of Joensuu,P.O. Box 111 80101 Joensuu,FINLAND Email:Juha.Muilu@joensuu.fi (NeXT mail ok) Phone:358-73-1513312,Fax:358-73-1513390 From tripos!jupiter!kathy@uunet.UU.NET Mon May 9 11:52:55 1994 Received: from relay1.UU.NET for tripos!jupiter!kathy@uunet.UU.NET by www.ccl.net (8.6.4/930601.1506) id LAA16903; Mon, 9 May 1994 11:25:01 -0400 Received: from uucp5.uu.net by relay1.UU.NET with SMTP (5.61/UUNET-internet-primary) id AAwpdt29712; Mon, 9 May 94 11:24:59 -0400 Received: from tripos.UUCP by uucp5.uu.net with UUCP/RMAIL ; Mon, 9 May 1994 11:24:58 -0400 Received: from jupiter.tripos by tripos (4.1/SMI-4.0) id AA08780; Mon, 9 May 94 10:18:27 CDT Received: by jupiter.tripos (920330.SGI/5.6) id AA27659; Mon, 9 May 94 10:18:27 -0500 Date: Mon, 9 May 94 10:18:27 -0500 From: tripos!jupiter!kathy@uunet.UU.NET (Kathy Clark Jupiter1) Message-Id: <9405091518.AA27659@jupiter.tripos> To: uunet!ccl.net!chemistry@uunet.UU.NET Subject: Free seminar in North Carolina Cc: jupiter!mike@uunet.UU.NET A morning seminar titled "Strategic Directions in Discovery Teams and Technologies" is scheduled for Friday, May 20 at the North Carolina Biotechnology Center Conference Auditorium in Research Triangle Park, North Carolina. Speakers will include Dr. Frank Brown from Glaxo Research, Dr. Sydney Brenner of Scripps, Dr. Philip Loftus of Merck Research, and Dr. Philip Brown (Publisher) of Scrip World Pharmaceutical News. The seminar will be conducted from 9am to 12:30 with a buffet lunch and discussion period following the formal presentations. For more information or to make reservations contact Haley Liebman at 1-800-323-2960. The seminar is co-sponsored by Tripos, Inc. and Silicon Graphics. ------------------------------------------------------------------------------- Kathy G. Clark kathy@tripos.com Manager of Customer Support and Training Tripos, Inc. ph: (314) 647-1099 1699 S. Hanley (800) 323-2960 St. Louis, MO 63144 fax: (314) 647-9241 ------------------------------------------------------------------------------- From eisenmen@rz.charite.hu-berlin.de Mon May 9 12:01:25 1994 Received: from comcom.rz.charite.hu-berlin.de for eisenmen@rz.charite.hu-berlin.de by www.ccl.net (8.6.4/930601.1506) id LAA15950; Mon, 9 May 1994 11:05:18 -0400 Message-Id: <199405091505.LAA15950@www.ccl.net> Received: by comcom.rz.charite.hu-berlin.de (16.6/15.6) id AA26104; Mon, 9 May 94 17:02:54 +0200 From: Frank Eisenmenger Subject: local minimzers To: chemistry@ccl.net Date: Mon, 9 May 94 17:02:54 MESZ Mailer: Elm [revision: 66.25] Dear all, recently, I asked help concerning available code for local unconstrained optimization. The essentials of the replies I received are the following (including some remarks I added): ---------------------------------------------------------- From: mike@mycenae.cchem.berkeley.edu If you can find a copy of "Numerical Recipes" by Press et al, they have a few unconstrained minimizers which use first derivative information. The book is available in Fortran, C, Pascal, and perhaps other languages. I don't think the codes in the book are available by ftp (due to copyrights), but they are short, and could be typed into a computer in under an hour. The authors grant the reader rights to use the codes, so copyrights aren't a problem if you type it in yourself. Mike Greenfield F.Eisenmenger: I can strongly support this as a very good start to understand minimization ---------------------------------------------------------- From: vkitzing@sunny.mpimf-Heidelberg.mpg.de (Eberhard von Kitzing) %A Press, William H. %A Teukolsky, Saul A. %A Vetterling, William T. %A Flannery, Brian P. %D 1992 %T Numerical Recipes in C %I Cambridge University Press %7 2nd edition %K numerical algorithms ---------------------------------------------------------- From: kit1@molecular-recognition.chemistry.cambridge.ac.uk The main site I have used is netlib (or one of its mirrors). Netlib is at netlib.att.com which I find slow (as its in the USA) so I use unix.hensa.ac.uk in directory netlib. Several sub-dirs are useful, such as ./toms ./numeralgo ./opt If you want more info on other sites then get /pub/inet.services.txt from ftp.csd.uwm.edu. Hope this helps Keith Trollope. F.E.: ftp netlib.att.com (IP address 192.20.225.252) name: anonymous password: cd netlib binary get minpack.tar ---------------------------------------------------------- From cyrus@lassp.cornell.edu For non-linear least-squares optimization, Peter Nightingale and I have written a program that is an order of magnitude faster than MINPACK for difficult cases. Furtheremore, it is much less likely to stop prematurely than MINPACK. We are still improving upon it, but we will eventually be happy to let others use it. Cyrus Umrigar ---------------------------------------------------------- Thank you all for your help. Frank Eisenmenger Although I did not try this myself, I would like to suggest also: anonymous ftp to infomeister@ccl.net cd pub/chemistry/software/uncmin mget * +------------------------------------------------------------------------+ | Institute of Biochemistry | | Medical Faculty of the Humboldt University (Charite) | | | | Hessische Str. 3-4 | | 10115 Berlin, Germany | | | | Phone: +49-30-28468-612 or -239 FAX: +49-30-28468-600 | | E-mail: eisenmen@comcom.rz.charite.hu-berlin.de | +------------------------------------------------------------------------+ From ramon@ce.ifisicam.unam.mx Mon May 9 13:52:56 1994 Received: from ce.ifisicam.unam.mx.ifisicam.unam.mx for ramon@ce.ifisicam.unam.mx by www.ccl.net (8.6.4/930601.1506) id NAA23316; Mon, 9 May 1994 13:28:51 -0400 Message-Id: <199405091728.NAA23316@www.ccl.net> Received: by ce.ifisicam.unam.mx (16.7/16.2) id AA28820; Mon, 9 May 94 11:37:34 -0500 From: Ramon Garduno Subject: Zometool molecular models To: chemistry@ccl.net (POST MSG's) Date: Mon, 9 May 94 11:37:33 CDT Mailer: Elm [revision: 70.30] Dear all: We are looking for the e-mail or FAX number of BioCrystal Inc. at Boulder, CO. This company is the manufacturer of ZOMETOOL molecular models. These are mathematical models to build 2-, 3- and 5- fold symmetry molecules such as fullerenes, quasicrystals and other architectural space frames. All we have is their mailing address, but a letter from here will take weeks before we get anything back. Any hint will be appreciated. Much obliged. -- ____________________________________________________________________________ Dr. Ramon Garduno-Juarez Research Professor in Biophysics INSTITUTO DE FISICA | EMAIL: ramon@ifisicam.unam.mx UNIVERSIDAD NAL. AUTONOMA DE MEXICO | rgard@redvax1.dgsca.unam.mx Laboratorio de Cuernavaca | VOICE: (73)175388 Apdo. Postal 139-B | (73)111611 62191 Cuernavaca, Morelos | FAX: (73)111603 MEXICO | (73)173077 ___________________________________ EOF _____________________________________ From CUNDARIT@MSUVX1.MEMST.EDU Mon May 9 15:53:27 1994 Received: from msuvx1.memst.edu for CUNDARIT@MSUVX1.MEMST.EDU by www.ccl.net (8.6.4/930601.1506) id PAA00507; Mon, 9 May 1994 15:34:28 -0400 Received: from MSUVX1.MEMST.EDU by MSUVX1.MEMST.EDU (PMDF V4.2-14 #5958) id <01HBXL0HWLVO8X2XLO@MSUVX1.MEMST.EDU>; Wed, 4 May 1994 07:18:21 CST Date: Wed, 04 May 1994 07:18:21 -0600 (CST) From: CUNDARIT@MSUVX1.MEMST.EDU Subject: Re: CCL:GAMESS on a PARAGON To: hpritcha@cco.caltech.edu Cc: chemistry@ccl.net Message-id: <01HBXL0HWLVQ8X2XLO@MSUVX1.MEMST.EDU> X-VMS-To: IN%"hpritcha@cco.caltech.edu" X-VMS-Cc: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Hi, There is a copy of GAMESS (Iowa State) running on the Paragon at San Diego Supercomputer Center. Maybe someone at SDSC can give you the benefit of their experience. Do any of the simple (RHF single point, RHF optimization, etc.) test input decks run or does the calculation not even make it this far? I have not used the SDSC Paragon in a couple of months, but the last time we did I noticed problems with the effective core potential code (all-electron runs seemed fine). Our ECP calcs. would actually launch and do the set-up and then bomb in the ECP portion of the code. I think our problem was due to compiler optimization levels in the various ECP source modules which seem sensitive to this parameter. I do know that we once ran the calcs. successfully some months ago and that it seemed to me that problems with the ECP code popped up when the operating system was upgraded. So perhaps the problem is OSF. I didn't compile the code so I can't say, but perhaps these experiences might be something to consider in your case. Good luck and let me know if you have any success. Tom ------------------------------------------------------------------------------ Thomas R. Cundari Asst. Professor of Chemistry Computational Inorganic Chemistry Lab University of Memphis Check out Univ. of Memphis Memphis, TN 38152 Chem Dept. on the World Wide Web phone: 901-678-2629 Organized by Prof. Henry Kurtz fax: 901-678-3447 Suggestions? kurtzh@msuvx1.memst.edu e-mail: cundarit@memstvx1.memst.edu http://www.memst.edu/chemistry/umchem.html ------------------------------------------------------------------------------- From anthony.scott@anu.edu.au Mon May 9 20:53:01 1994 Received: from anu.anu.edu.au for anthony.scott@anu.edu.au by www.ccl.net (8.6.4/930601.1506) id UAA16710; Mon, 9 May 1994 20:27:01 -0400 Received: from cscgpo.anu.edu.au by anu.anu.edu.au (4.1/SMI-4.1) id AA28923; Tue, 10 May 94 10:26:40 EST Received: from huxley.anu.edu.au by cscgpo.anu.edu.au (4.1/SMI-4.1) id AA21414; Tue, 10 May 94 10:27:34 EST Date: Tue, 10 May 94 10:27:34 EST From: anthony.scott@anu.edu.au (Anthony P Scott) Message-Id: <9405100027.AA21414@cscgpo.anu.edu.au> To: CHEMISTRY@ccl.net Subject: Code for hyperpolarizability calculations with first and second row transition metals. Dear OSC subscribers, I have a co-worker who would like to perform some hyperpolarizability (first and second derivatives) calculations on large organo-metallic systems that have a transition metal in them. The metal of choice is Ruthenium (second row 'd' block). While MOPAC will handle the hyperpolarizability calculations it does not handle transition metals. I have heard that ZINDO will handle transition metals but I don't know if it does the type of calculations required. Ab initio calculations are probably out of the question due to the systems size. Are there any other programs that you are using to do these calculations? I would welcome any suggestions. I am not limited to semi-empirical code - huckel type code could be ok. If you have a suggestion please email me directly as I am not too sure as to the general usefulness of this information to the general OSC audience. Please be as specific as possible as to the code name, origin and where it can be obtained. Also please indicate if the code is commercial and if it is what academic use will cost. Thanks For you collective help in this matter, Anthony P. Scott Research Officer Computational Chemistry Group Research School of Chemistry Australian National University Canberra, ACT, Australia. From doherty@msc.edu Mon May 9 23:53:03 1994 Received: from noc.msc.edu for doherty@msc.edu by www.ccl.net (8.6.4/930601.1506) id XAA26117; Mon, 9 May 1994 23:36:42 -0400 Received: from uh.msc.edu by noc.msc.edu (5.65/MSC/v3.0.1(920324)) id AA18662; Mon, 9 May 94 22:36:29 -0500 Received: by uh.msc.edu (5.65/MSC/v3.1r(920220)) id AA29833; Mon, 9 May 94 22:36:40 -0500 From: doherty@msc.edu (David C. Doherty) Message-Id: <9405100336.AA29833@uh.msc.edu> Subject: XMol & Newton's Apple To: chemistry@ccl.net Date: Mon, 9 May 1994 22:36:39 -0500 (CDT) Cc: doherty@msc.edu X-Mailer: ELM [version 2.4 PL22] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1840 Hi, XMol and the use of the internet by scientists will (may?) be part of a segment of a "Newton's Apple" show in the fall. If you are not familiar with it, Newton's Apple is a PBS (Public Television) show featuring scientific topics for kids. We are putting together an animation of the worldwide (anon. ftp) downloads of XMol since it was released two years ago. In case you're interested, we estimate that there are 3500-4000 sites using it worldwide. Among other things, this visualization should make kids aware of how widespread the net is... What's this got to do with you? I'm just trying to make my work a little easier ;-). I've found an on-line source of all US cities and their latitudes and longitudes, but foreign cities are rather tedious (and Atlases are heavy)... So, I'm requesting that if you live outside of the US, and you use XMol, would you please send me the name of your city (hamlet, outback, etc.) and its geographic location (latitude and longitude in degrees, minutes, seconds). Please e-mail it to me directly (doherty@msc.edu) If someone knows of an online source of these, that would be fine, of course. I thought about deriving this from first principles; immediately resorted to thoughts of semi-emp^H^H^H^H^H^H^H^H OK, just to attempt to keep the information content of this message somewhat worthy of the bandwidth which will deliver it to you: The XMol WWW home page: http://www.arc.umn.edu/GVL/Software/xmol/XMol.html now has a tutorial and a hints section. We will also put the aforementioned visualization there as an MPEG file when it becomes available (so that *your kids* can comprehend the extent of the net). much obliged for any help in this matter, David Doherty looking to "shrug" my atlas -- David C. Doherty Minnesota Supercomputer Center doherty@msc.edu