From Hans.VanSweevelt@chem.kuleuven.ac.be Tue Apr 29 04:39:28 1997 Received: from hartree.quantchem.kuleuven.ac.be for Hans.VanSweevelt@chem.kuleuven.ac.be by www.ccl.net (8.8.3/950822.1) id EAA25187; Tue, 29 Apr 1997 04:05:55 -0400 (EDT) Received: from localhost by hartree.quantchem.kuleuven.ac.be with SMTP id AA21466 (5.67c/IDA-1.5 for ); Tue, 29 Apr 1997 10:05:59 +0100 Date: Tue, 29 Apr 1997 10:05:59 +0100 (NFT) From: Vansweevelt Hans To: chemistry@www.ccl.net Subject: Search for Benchmarks Gaussian94 Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, does anyone has benchmark results for Gaussian94 running on different platforms ? Or can someone tell me where I can find relevant information ? I'm especially interested in DEC alphaserver, SGI powerchallenge and SUN HPC-systems. Comments on problems (or benefits) with Gaussian on those platforms are also welcome. Thanks in advance, Hans Hans Vansweevelt Labo for Quantumchemistry Hans.Vansweevelt@chem.kuleuven.ac.be Celestijnenlaan 200F Tel. : (32) 16 327595 B-3001 Heverlee Fax. : (32) 16 327992 Belgium From tmmec@fcindy5.ncifcrf.gov Tue Apr 29 10:39:30 1997 Received: from fcindy5.ncifcrf.gov for tmmec@fcindy5.ncifcrf.gov by www.ccl.net (8.8.3/950822.1) id KAA26574; Tue, 29 Apr 1997 10:22:10 -0400 (EDT) Received: (from tmmec@localhost) by fcindy5.ncifcrf.gov (950413.SGI.8.6.12/950213.SGI.AUTOCF) id KAA02940 for chemistry@www.ccl.net; Tue, 29 Apr 1997 10:27:55 -0700 Date: Tue, 29 Apr 1997 10:27:55 -0700 From: tmmec@fcindy5.ncifcrf.gov (tmmec) Message-Id: <199704291727.KAA02940@fcindy5.ncifcrf.gov> To: chemistry@www.ccl.net Subject: Electronic Conference is open The Molecular Modeling electronic Conference (TMMeC) announces that the papers on display are now open for discussion. TMMeC is a non-for-profit, educational activity sponsored by the Universidad de la Republica, Montevideo, Uruguay. TMMeC is a freely accessible, indexed (ISSN 0797-9274), peer-reviewed multimedia publication established with the aim of providing a setup for fast and continuous display of current work in Molecular Modeling and Computational Chemistry. TMMeC is accessible from any of its mirrors. The complete list of mirrors is available at any of these locations: USA: http://129.43.50.11/tmmec/mirrors.html Uruguay: http://164.73.160.8/tmmec/mirrors.html Spain: http://130.206.125.40/tmmec/mirrors.html Germany: http://192.54.49.75/tmmec/mirrors.html Please select the site with the fastest access from your place. TMMeC is a continuous mechanism for display of research material in Molecular Modeling and Computational Chemistry. TMMeC is not subject to deadlines for submission. All contributions to TMMeC are electronically processed and peer reviewed. Once accepted, contributions are made accessible to the general public. The works are then linked to a moderated forum for other scientists to make comments on them. The first set of papers that went trough this process is now open for comment. Contributions to TMMeC are welcome. Applications of Quantum and Statistical Mechanics to Chemistry are within the scope of TMMeC. Acceptable articles for TMMeC are those that deal with both methodological and computational developments that allow or facilitate the computing of structure, reactivity and properties of isolated or interacting molecules. The emphasis is on articles that benefit from the possibilities of the Web, such as molecular dynamics, potential energy surface calculations, chemical reactivity, docking, etc. Your comments and suggestions are welcome. TMMeC contact address is: tmmec@bilbo.edu.uy Dr. Oscar N. Ventura Dr. Raul Cachau MTC-Lab, University of Uruguay NCI Uruguay USA Editor Editor ------------------------------------------------------------------------ From beckerj@CLEMSON.EDU Tue Apr 29 11:39:32 1997 Received: from CLEMSON.EDU for beckerj@CLEMSON.EDU by www.ccl.net (8.8.3/950822.1) id KAA26774; Tue, 29 Apr 1997 10:51:16 -0400 (EDT) Received: from 130.127.222.31 (beckerj_mac.eng.clemson.edu [130.127.222.31]) by CLEMSON.EDU (8.7.5/8.7.3) with SMTP id KAA14494 for ; Tue, 29 Apr 1997 10:50:59 -0400 (EDT) Message-Id: <199704291450.KAA14494@CLEMSON.EDU> Date: 29 Apr 97 10:57:29 -0400 From: John Beckerle Subject: Summary: "Best" Multiprocessor... To: List CCL X-Mailer: QuickMail Express 1.0.1 X-Priority: 3 Reply-To: John Beckerle Content-Type: text/plain; charset="iso-8859-1" I just realized that the summary of responses to my query to the CCL on experiences with multiprocessor compute engines in computational chemistry wasn't distributed to the list. This is probably because of it's length (although it is only a few pages). For those of you who are interested, you can find the summary in the CCL archives in the folder of rejected posts for 4/15/97. John D. Beckerle Department of Chemistry, Clemson University, Clemson, SC 29634-1905 Voice: 864-656-5022 FAX: 864-656-6613 Email: beckerj@clemson.edu From JeffAyres@worldnet.att.net Tue Apr 29 13:39:33 1997 Received: from mtigwc03.worldnet.att.net for JeffAyres@worldnet.att.net by www.ccl.net (8.8.3/950822.1) id NAA27796; Tue, 29 Apr 1997 13:02:23 -0400 (EDT) Received: from LOCALNAME ([207.147.168.74]) by mtigwc03.worldnet.att.net (post.office MTA v2.0 0613 ) with SMTP id AAA18755 for ; Tue, 29 Apr 1997 17:01:53 +0000 Message-ID: <33662A8E.6D54@worldnet.att.net> Date: Tue, 29 Apr 1997 10:06:22 -0700 From: "Jeffrey J. Ayres" Organization: independent X-Mailer: Mozilla 3.01Gold (Win16; I) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: Babel Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit The Babel program seems very easy to use. For instance converting molgen files to pdb files. However it stumbles converting molgen or mopac output files into C.A.C.A.O. files. The commands babel -imolgen butane.mol -ocaccrt butane.in babel -imolgen butane.mol -ocaccrt butane.cor babel -imolgen butane.mol -ocaccrt butane.bin where each tried separately. The last two files were inputted directly into the CACAO program without doing an extended Huckel(eh). The program issued the error message binary file corrupted, also the error message does not recognize atom type 6. The CACAO PC vers. 4.0 program is part of the MOAN package. Is it perhaps a different version of CACAO which Babel doesn't convert? Since molgen does not depict graphically the moloecular orbitals nor the Walsh diagrams I wish to use the CACAO program. Without a file converter I'm stuck, do you know of a way to convert molgen files to the new version of MOAN CACAO, using freeware? Thanks, Jeff Ayres From wangy@wag.caltech.edu Tue Apr 29 17:39:35 1997 Received: from hp4.wag.caltech.edu for wangy@wag.caltech.edu by www.ccl.net (8.8.3/950822.1) id RAA02601; Tue, 29 Apr 1997 17:30:16 -0400 (EDT) Received: by hp4.wag.caltech.edu id AA10856 (5.65c/IDA-1.4.4 for CHEMISTRY@www.ccl.net); Tue, 29 Apr 1997 14:26:42 -0700 From: Youliang Wang Message-Id: <199704292126.AA10856@hp4.wag.caltech.edu> Subject: Running G94 To: CHEMISTRY@www.ccl.net Date: Tue, 29 Apr 97 14:26:42 PDT Mailer: Elm [revision: 70.85] CCLers, Does anyone have experience in running G94 for transition metals of last period? With the message "No unpruned grid is available for this atom." goes on and on, I haven't gotten a calculation done. How to avoid or set some grid correctly? (I guess there is no grid for the ECP in G94, or I miss something.) Thanks in advance. YW From huang@nissan.wavefun.com Tue Apr 29 19:39:37 1997 Received: from volvo.wavefun.com for huang@nissan.wavefun.com by www.ccl.net (8.8.3/950822.1) id TAA02925; Tue, 29 Apr 1997 19:14:50 -0400 (EDT) Received: by volvo.wavefun.com (931110.SGI/930416.SGI) for CHEMISTRY@www.ccl.net id AA12034; Tue, 29 Apr 97 16:16:44 -0700 Received: from nissan.wavefun.com(198.147.95.2) by volvo.wavefun.com via smap (V1.3) id sma012029; Tue Apr 29 16:15:44 1997 Received: by nissan.wavefun.com (931110.SGI/940406.SGI.AUTO) for @volvo.wavefun.com:CHEMISTRY@www.ccl.net id AA29284; Tue, 29 Apr 97 16:13:22 -0700 From: "Wayne Huang" Message-Id: <9704291613.ZM29282@nissan.wavefun.com> Date: Tue, 29 Apr 1997 16:13:13 -0700 Reply-To: huang@wavefun.com X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: CHEMISTRY@www.ccl.net Subject: Summer/Fall Computational Chemistry Workshops Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ Format: 3-day intensive workshop on electronic structure _/ _/ methods and applications, and hands-on molecular _/ _/ modeling laboratory on individual workstations. _/ _/ _/ _/ Schedule: June 25-27(full), July 23-25, Sept 17-19, Nov 5-7 _/ _/ _/ _/ Instructors: Warren Hehre (Lecture) & Wayne Huang (Lab) _/ _/ _/ _/ Textbooks: o "Chemistry with Computation", Warren Hehre & _/ _/ Wayne Huang, 1995. _/ _/ o "A Laboratory Book of Computational Organic _/ _/ Chemistry", Warren Hehre, Alan Shusterman & _/ _/ Wayne Huang, 1996. _/ _/ o "A Short Course in Modern Electronic Structure _/ _/ Methods", Warren Hehre, 1993-1997. _/ _/ _/ _/ For complete brochure, drop an e-mail to workshop@wavefun.com _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ -- +---------------------------------------------------------------+ | Wayne Huang, Ph.D. | 18401 Von Karman, Suite 370 | | Computational Chemist | Irvine, California 92612 | | Wavefunction, Inc. | 714-955-2120 <> 955-2118(fax)| | huang@wavefun.com | Web: http://www.wavefun.com | +---------------------------------------------------------------+