From 100431.1224@compuserve.com Fri Oct 13 06:40:19 1995 Received: from arl-img-5.compuserve.com for 100431.1224@compuserve.com by www.ccl.net (8.6.10/950822.1) id GAA18399; Fri, 13 Oct 1995 06:27:24 -0400 Received: by arl-img-5.compuserve.com (8.6.10/5.950515) id GAA16232; Fri, 13 Oct 1995 06:26:52 -0400 Date: 13 Oct 95 06:25:43 EDT From: Eric Raimbaud <100431.1224@compuserve.com> To: "chemistry@www.ccl.net" Subject: bug with Gaussian92 & electrostatic potential Message-ID: <951013102542_100431.1224_BHG27-2@CompuServe.COM> Suresnes, 13 october 1995 Dear users of Gaussian, We have experienced a problem doing electrotsatic potential using Gaussian 92 (multiprocessor version) under IRIX 5.3 on an SGI Challenge. The calculation is doing well until the end, in the link 602, where Gaussian 92 must write the electrotastic potential in an ascii file, (i.e. fort.55) and it doesn't. This seems to be due to a share math library, the Irix 5.3 BLAS library : /usr/lib/mips2/libblas_mp.a which is no more compatible with Gaussian 92 for mp. If anybody has the same problem as us, please, contact us at: Eric RAIMBAUD, Msc, PhD Molecular Modeling Department Institut de Recherches SERVIER 11, rue des Moulineaux 92150 SURESNES FRANCE tel.: (33) 1 41 18 28 95 Fax : (33) 1 41 18 24 30 Thanks for your help, sincerely yours. E-mail : 100431.1224@compuserve.com From owner-chemistry@ccl.net Fri Oct 13 17:25:28 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id RAA17404; Fri, 13 Oct 1995 17:12:12 -0400 Received: from jtsg.sims.nrc.ca for tse@jtsg.sims.nrc.ca by bedrock.ccl.net (8.6.10/950822.1) id RAA19519; Fri, 13 Oct 1995 17:12:10 -0400 Message-Id: <9510132112.AA05039@jtsg.sims.nrc.ca> From: "John S. Tse" Subject: PC program for displaying MD trajectory To: chemistry@ccl.net Date: Fri, 13 Oct 1995 17:12:07 -0400 (EDT) X-Mailer: ELM [version 2.4 PL24 ME7] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 360 Hi Netters, Can anyone tell me where to find a PC program for displaying MD trajectories. A program similar to XMol will be ideal. Thanks John -- John S. Tse Steacie Institute for Molecular Science National Research Council of Canada 100 Sussex Drive, Ottawa, Ontario Canada K1A 0R6 e-mail : tse @ jtsg.sims.nrc.ca Voice : 613-991-1237 From owner-chemistry@ccl.net Fri Oct 13 18:10:28 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id SAA19245; Fri, 13 Oct 1995 18:09:40 -0400 Received: from oddjob.uchicago.edu for kdb@oddjob.uchicago.edu by bedrock.ccl.net (8.6.10/950822.1) id SAA20064; Fri, 13 Oct 1995 18:09:38 -0400 Received: (kdb@localhost) by oddjob.uchicago.edu (8.6.10/8.6.4) id RAA08344 for chemistry@ccl.net; Fri, 13 Oct 1995 17:09:38 -0500 Date: Fri, 13 Oct 1995 17:09:38 -0500 From: Keith Ball Message-Id: <199510132209.RAA08344@oddjob.uchicago.edu> To: chemistry@ccl.net Subject: Program to orient atomic clusters Help!! I have pairs of reaction-product (via unimolecular transition) clusters of (KCl)32 that I want to realign with each other, so that I can say rotate one of the clusters so that it's configurational coordinates have no rotational component. Eg, if I had two identical clusters, and wanted to align them, I would do so so that they coincide. I want any differences between the clusters due to rotation to be rotated out. My attempt at a trustworthy has met with dubious success. Anyone know of a code or public-domain utility that might handle this job? Please mail to kdb@cloister.uchicago.edu Thanks! Keith Ball \ | / "Afraid nobody around here Dept. of Physics /\|/\ Comprehends my potato... U. of Chicago \/|\/ I guess I'm only a spudboy k-ball@uchicago.edu / | \ Looking for a real tomato." -- Devo From owner-chemistry@ccl.net Fri Oct 13 18:11:30 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id SAA19190; Fri, 13 Oct 1995 18:06:12 -0400 Received: from silver.chem.nwu.edu for adrian@silver.chem.nwu.edu by bedrock.ccl.net (8.6.10/950822.1) id SAA20056; Fri, 13 Oct 1995 18:06:10 -0400 Received: by silver.chem.nwu.edu (950221.405.SGI.8.6.10/921111.SGI.jml) for chemistry@ccl.net id RAA13076; Fri, 13 Oct 1995 17:06:40 -0500 From: adrian@silver.chem.nwu.edu (Adrian Roitberg) Message-Id: <199510132206.RAA13076@silver.chem.nwu.edu> Subject: Eigenvalue solver To: chemistry@ccl.net Date: Fri, 13 Oct 1995 17:06:38 -0500 (CDT) X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 908 Dear CCLrs: I am looking for a routine (fortran if possible) that will calculate SELECTED eigenvalues and eigenvectors of a large, real, symmetric matrix. I have been using dsyev (eispack) for tridiagonal matrices, and know about zheevx (linpack) for complex matrices. I would hate to fake a real matrix as a complex with zeroes in the imaginary part. Could anyone point me to the right routine to do this ? thanks a lot. Adrian E. Roitberg ============================================================================= Dept. of Chemistry | Phone: (708) 491-3423 Northwestern University | Fax : (708) 491-7713 2145 Sheridan Road. Evanston, IL |E-mail:adrian@chem.nwu.edu 60208-3113 |http://www.chem.nwu.edu/~adrian ============================================================================= From owner-chemistry@ccl.net Fri Oct 13 23:40:32 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id XAA02098; Fri, 13 Oct 1995 23:28:38 -0400 Received: from pwa.acusd.edu for barriere@pwa.acusd.edu by bedrock.ccl.net (8.6.10/950822.1) id XAA21800; Fri, 13 Oct 1995 23:28:34 -0400 Received: by pwa.acusd.edu (5.0/SMI-SVR4) id AA23584; Fri, 13 Oct 1995 20:28:13 -0700 Date: Fri, 13 Oct 1995 20:28:12 -0700 (PDT) From: Christophe Barriere Subject: Nitrogen Trifluoride To: Need info on NF3 , chemistry-request@ccl.net, chemistry@ccl.net, chemistrytm-request@dhvx20.csudh.edu, chemistrytm@dhvx20.csudh.edu, listserv@psuvm.bitnet Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII content-length: 842 Hello: I am doing a commodity report on nitrogen trifluoride for IBM. I would like to receive any information you would have on this gas. IBM is interested in: - A brief background of NF3 - Technical description/information - Identification of the product or events that drives its preice - Historical price trends and your opinion of future prices - Major players in the market; minor players; new entrants... - New product development that enhance or replace NF3 - Global demand and supply of NF3 - Sources of information - Recommendation on how a buyer can use this information Thank you all for any information you could provide. Christophe * CBV SERVICES * Christophe Barriere * PO Box 13561 * La Jolla * CA 92039 * * E-Mail: barriere@pwa.acusd.edu * * Tel/Fax: (619) 455-7699 * * Home: (619) 455-7086 *