From owner-chemistry@ccl.net Fri Dec 15 03:45:20 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id DAA27475; Fri, 15 Dec 1995 03:43:15 -0500 Received: from ausone.lpct.u-bordeaux.fr for pesquer@lpct.u-bordeaux.fr by bedrock.ccl.net (8.7.1/950822.1) id DAA05093; Fri, 15 Dec 1995 03:43:12 -0500 (EST) From: Message-Id: <199512150843.DAA05093@bedrock.ccl.net> Received: from mac4.lpct.u-bordeaux.fr by ausone.lpct.u-bordeaux.fr with SMTP (1.38.193.4/16.2) id AA18845; Fri, 15 Dec 1995 09:35:40 +0100 Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable X-Mailer: Eudora F1.4.2 Date: Fri, 15 Dec 1995 09:49:03 +0000 To: chemistry@ccl.net Subject: Reunion des chimistes theoriciens francais 5eme Reunion des Chimistes Theoriciens Fran=E7ais Arcachon, 21-25 octobre 1996 Les reunions des Chimistes Theoriciens Fran=E7ais, qui s'etaient tenues =E0 Orsay (1983), au col de la Schlucht (1985), =E0 Bombannes (1987) = et =E0 Chantilly (1989), nous avaient permis de faire le point sur l'avancement de notre discipline et de constater son impact grandissant dans le monde des experimentateurs. Apres une interruption de sept ans, nous pensons qu'il est temps d'organiser =E0 nouveau ces journees scientifiques afin de renouer les liens entre les membres de notre communaute et d'etablir un bilan ainsi qu'une prospective sur les avancees de la Chimie Theorique, dix ans apres ces premieres reunions. Nous proposons que cette reunion ait lieu =E0 Arcachon, au Palais de= s Congres, dans la troisieme semaine du mois d'octobre 1996. La reunion pourra commencer le lundi 21 octobre au soir et se clore le vendredi 25 apres le dejeuner. Le laboratoire de Physicochimie Theorique (URA 503) de l'Universite Bordeaux 1 se charge de l'organisation de cette reunion. Le comite d'organisation local comprend tous les membres permanents de l'URA 503. Quatre th=E8mes generaux ont ete retenus: - Les m=E9thodes de la Chimie Quantique - Le langage orbitalaire en Chimie Th=E9orique - La r=E9activit=E9 et la dynamique r=E9actionnelle - Les syst=E8mes complexes: vers le macroscopique Reserver des aujourd'hui ces dates sur vos calepins et, merci de nous informer de votre participation. Tres prochainement nous vous preciserons les conditions et le contenu de cette manifestation. **************************************************** * * Michel PESQUER E-Mail: pesquer@lpct.u-bordeaux.fr * **************************************************** * Labo: Physicochimie theorique. - U.B.I. - 33405 Talence Cedex * * Tel 56 84 63 12 Fax 56 84 66 45 **************************************************** * Delegation Regionale du CNRS. - B.P.105 - 33402 Talence Cedex * * Tel 56 37 80 80 Fax 57 96 10 56 * *************************************************** From joubert@ext.jussieu.fr Fri Dec 15 04:15:19 1995 Received: from shiva.jussieu.fr for joubert@ext.jussieu.fr by www.ccl.net (8.6.10/950822.1) id EAA27584; Fri, 15 Dec 1995 04:04:33 -0500 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 KAA16533 for ; Fri, 15 Dec 1995 10:04:25 +0100 Received: from [134.157.11.17] by idf.ext.jussieu.fr (8.6.10/jtpda-4.0) with SMTP; Fri, 15 Dec 1995 10:04:22 +0100 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 15 Dec 1995 10:08:35 +0100 To: chemistry@www.ccl.net From: joubert@ext.jussieu.fr (JOUBERT laurent) Subject: memory fault with gaussian 94 Hi all, I'm actually doing some calculations with gaussian 94. I'm working with a Silicon Graphics workstation with 32 Mb of memory. The SCF calculation converges but I have a problem with the geometric optimization of the molecule. Here's my input file : %Mem=3000000 %CHK=Nd #UHF/Gen Pseudo=Read SCF=(QC,Tight) Opt Test Geom. Opt. of NdCl3 (D3h) 0 4 Nd Cl1 Nd R Cl2 Nd R Cl1 A Cl3 Nd R Cl2 A Cl1 D R=2.5 A=120. D=180. Nd 0 SP 6 1.00 5.63400 -0.7064226 -0.5818411 4.72400 1.1373480 0.8487167 2.06400 -1.4029331 -1.2523796 0.77240 1.0000000 1.0000000 0.31270 1.0000000 1.0000000 0.07372 1.0000000 1.0000000 D 3 1.00 0.67780 0.2796160 0.32550 0.4795104 0.13240 0.3811556 F 7 1.00 94.38000 0.0053494 34.33000 0.0427359 15.21000 0.1387949 6.81600 0.2670721 3.09600 0.3801598 1.33000 0.3579240 0.49230 0.1947761 **** Cl 0 SP 3 1.00 2.22500000 -0.33098000 -0.12604000 1.17300000 0.11528000 0.29952000 0.38510000 0.84717000 0.58357000 SP 1 1.00 0.13010000 0.26534000 0.34097000 **** 1 CUNDARI-ECP 3 46 f component 2 1 10.4297884 -15.4830044 1 2.09229128 -5.94833367 s-f projection 3 2 2.22478561 -219.470840 2 2.34459586 280.528928 0 11.8579830 11.7623250 p-f projection 3 0 9.44306451 11.4361217 2 1.98949076 120.335356 2 1.79805446 -75.7819643 d-f projection 2 2 1.88855052 27.3830713 0 6.64366554 9.61741049 2 3 4 CL-ECP 2 10 d potential 1 1 4.87483000 -3.40738000 s-d potential 2 0 17.00367000 6.50966000 2 4.10380000 42.27785000 p-d potential 2 0 8.90029000 3.42860000 2 3.52648000 22.15256000 And a part of my output file : ... Two-electron integral symmetry is turned on. 40 basis functions 136 primitive gaussians 19 alpha electrons 16 beta electrons ... Linear equations converged to 1.261D-11 1.261D-10 after 8 iterations. SCF Done: E(UHF) = -96.3830941079 a.u. after 54 cycles Convg = 0.1151D-06 250 Fock formations. Annihilation of the first spin contaminant: S**2 before annihilation 4.8356, after 3.9183 ... Density matrix has only Abelian symmetry. Insufficient memory for a single shell combination in PrsMar called from PRISM: LenV= 2970311 NWBack= 0 MxComB= 0 MaxCom= 0. Error termination via Lnk1e in /disk02/g94/l703.exe. Job cpu time: 0 days 0 hours 8 minutes 25.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Can anybody help me with this memory problem ??? thanks in advance... P.S. : I found many errors in Gaussian 94 User's reference : The "Pseudo" format is false and do not work with Gaussian 94. So I modified the format in my input file until it works. ********************************************************* * JOUBERT laurent * * Tel:47-27-66-94 * * * * E-MAIL : joubert@ext.jussieu.fr * * * * ECOLE NATIONALE SUPERIEURE DE CHIMIE DE PARIS * * LABORATOIRE DE MODELISATION APPLIQUEE A LA CHIMIE * * 11, RUE PIERRE ET MARIE CURIE * * 75232 PARIS CEDEX 05 * * FRANCE * ********************************************************* From hebant@ext.jussieu.fr Fri Dec 15 05:00:20 1995 Received: from shiva.jussieu.fr for hebant@ext.jussieu.fr by www.ccl.net (8.6.10/950822.1) id EAA27782; Fri, 15 Dec 1995 04:56:12 -0500 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 KAA19644 for ; Fri, 15 Dec 1995 10:55:59 +0100 Received: from [134.157.11.16] by idf.ext.jussieu.fr (8.6.10/jtpda-4.0) with SMTP; Fri, 15 Dec 1995 10:55:56 +0100 X-Sender: hebant@idf.ext.jussieu.fr Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 15 Dec 1995 10:57:39 +0100 To: CHEMISTRY@www.ccl.net From: hebant@ext.jussieu.fr (Pascal HEBANT) Subject: LaTeX Hi netters! Does anyone know if there is a MSWord to LaTeX converter available by ftp? Thanks in advance Pascal ***************************************************************************** Pascal HEBANT Laboratoire d'Electrochimie et de Chimie Analytique Ecole Nationale Superieure de Chimie de Paris 11 rue Pierre et Marie Curie 75005 Paris FRANCE tel: 33 (1) 44 27 66 94 fax: 33 (1) 44 27 67 50 http://alcyone.enscp.jussieu.fr/Pages/LECA/Electrochimie.html ***************************************************************************** From owner-chemistry@ccl.net Fri Dec 15 06:45:22 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id GAA28299; Fri, 15 Dec 1995 06:33:51 -0500 Received: from uscmail.usc.es for qfsaulo@usc.es by bedrock.ccl.net (8.7.1/950822.1) id GAA05560; Fri, 15 Dec 1995 06:33:46 -0500 (EST) Received: by uscmail.usc.es (5.67b/1.34) id AA24723; Fri, 15 Dec 1995 12:34:27 +0100 Date: Fri, 15 Dec 1995 12:34:27 +0100 From: qfsaulo@usc.es (Saulo Vazquez Rodriguez) Message-Id: <199512151134.AA24723@uscmail.usc.es> To: HB@usc.es, chemistry@ccl.net Subject: DFT Dear netters: I would like to know the reliability of the DFT methods in energy/geometry calculations of hydrogen bonded systems. Any information about it is appreciated. Saulo Vazquez (qfsaulo@usc.es) From owner-chemistry@ccl.net Fri Dec 15 08:00:22 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id HAA28629; Fri, 15 Dec 1995 07:59:02 -0500 Received: from indigo2 for AFED@CHEM.UNI.WROC.PL by bedrock.ccl.net (8.7.1/950822.1) id HAA05764; Fri, 15 Dec 1995 07:58:56 -0500 (EST) Received: from [156.17.86.161] by indigo2 via SMTP (931110.SGI/930416.SGI) for chemistry@ccl.net id AA24264; Fri, 15 Dec 95 14:00:05 -0100 Received: from ICHUWR/SMTPQueue by chem.uni.wroc.pl (Mercury 1.11); Fri, 15 Dec 95 13:58:21 +0100 Received: from Mailqueue by ICHUWR (Mercury 1.11); Fri, 15 Dec 95 13:57:50 +0100 From: "@" To: chemistry@ccl.net Date: Fri, 15 Dec 1995 13:57:42 GMT+1 Subject: WAMP Priority: normal X-Mailer: Pegasus Mail v3.1 (R1) Message-Id: <276E9D1E9D@chem.uni.wroc.pl> Dear users. Where i can found programm WAMP. Thanks you for help. Adam Fedorowicz Institut of Chemistry Universitet of Wroclaw Poland email afed@chem.uni.wroc.pl From bruce@cosy.utmb.edu Fri Dec 15 09:30:24 1995 Received: from cosy.utmb.edu for bruce@cosy.utmb.edu by www.ccl.net (8.6.10/950822.1) id JAA29412; Fri, 15 Dec 1995 09:24:24 -0500 Received: by cosy.utmb.edu (940816.SGI.8.6.9/940406.SGI.AUTO) id IAA14039; Fri, 15 Dec 1995 08:27:10 -0600 From: "Bruce A. Luxon" Message-Id: <9512150827.ZM14037@cosy.utmb.edu> Date: Fri, 15 Dec 1995 08:27:02 -0600 In-Reply-To: hebant@ext.jussieu.fr (Pascal HEBANT) "CCL:LaTeX" (Dec 15, 10:57am) References: X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: hebant@ext.jussieu.fr (Pascal HEBANT) Subject: Re: CCL:LaTeX Cc: CHEMISTRY@www.ccl.net Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii On Dec 15, 10:57am, Pascal HEBANT wrote: > Subject: CCL:LaTeX > Hi netters! > Does anyone know if there is a MSWord to LaTeX converter available by ftp? > Thanks in advance > Pascal > >-- End of excerpt from Pascal HEBANT We use RTF->TEX on occassion on a MacIntosh with fair success with MS Word 5 documents. You must save the Word file in RTF format first, then run it through RTF->TEX. It was not hard to find or download so I assume a simple archie search will dig it up. Its by Brian Jeffries in Australia (brianj@hydra.maths.unsw.edu.au). There's also RTF2TEX for UNIX available from rzsun2.informatik.uni-hamburg.de. We settled on the Mac version for reasons I've long forgotten. Hope this helps. Bruce Luxon -- *=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-* * Bruce A. Luxon, Ph.D * * Assistant Professor * * Sealy Center for Structural Biology U * Dept. of Human Biological Chemistry & Genetics T * University of Texas Medical Branch M * Galveston, TX 77555-1157 B * * * (409)747-6802; Fax (409)747-6850 * * bruce@nmr.utmb.edu http://www.nmr.utmb.edu/ * *=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-* From smb@smb.chem.niu.edu Fri Dec 15 11:30:25 1995 Received: from mp.cs.niu.edu for smb@smb.chem.niu.edu by www.ccl.net (8.6.10/950822.1) id LAA01623; Fri, 15 Dec 1995 11:19:37 -0500 Received: from cz2.chem.niu.edu by mp.cs.niu.edu with SMTP id AA07174 (5.67b/IDA-1.5 for <@mp.cs.niu.edu.chem.niu.edu:CHEMISTRY@www.ccl.net>); Fri, 15 Dec 1995 10:19:37 -0600 Received: from smb.chem.niu.edu by cz2.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @mp.cs.niu.edu.chem.niu.edu:CHEMISTRY@www.ccl.net) id AA06317; Thu, 14 Dec 95 10:07:36 -0600 Received: by smb.chem.niu.edu (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:CHEMISTRY@www.ccl.net) id AA17201; Thu, 14 Dec 95 10:07:36 -0600 Date: Thu, 14 Dec 95 10:07:36 -0600 From: smb@smb.chem.niu.edu (Steven Bachrach) Message-Id: <9512141607.AA17201@smb.chem.niu.edu> To: CHEMISTRY@www.ccl.net Subject: ACS Physical Chemistry Division Web Site I would like to announce that the "beta" version of the ACS Division of Physical Chemistry WWW site is now available at http://hackberry.chem.niu.edu/PHYS/ While there is much usefull information present, we do hope to expand our offerings in the near future. Any suggestions and comments are welcome, either to me (smb@smb.chem.niu.edu) or to Mark Gordon (mark@si.fi.ameslab.gov). Steve Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 From owner-chemistry@ccl.net Fri Dec 15 11:35:18 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id LAA01614; Fri, 15 Dec 1995 11:19:11 -0500 Received: from nic.cerf.net for dgregory@biosym.com by bedrock.ccl.net (8.7.1/950822.1) id LAA07977; Fri, 15 Dec 1995 11:19:09 -0500 (EST) Received: from biff.biosym.com (biff.biosym.com [146.202.0.225]) by nic.cerf.net (8.6.10/8.6.9) with SMTP id IAA01925 for ; Fri, 15 Dec 1995 08:18:59 -0800 Received: from [146.202.14.3] by biff.biosym.com (4.1/SMI-4.1) id AA15843; Fri, 15 Dec 95 08:15:05 PST Message-Id: <9512151615.AA15843@biff.biosym.com> Date: Fri, 15 Dec 1995 08:21:04 -0500 To: chemistry@ccl.net From: dgregory@biosym.com (Don Gregory) X-Sender: dgregory@146.202.0.225 Subject: Re: CCL:Diameter of a globular peptide In response to S.Shapiro's note about calculating the theoretical diameters of globular peptides, and Per-Ola Norrby's response: > > Of course, you could spend a couple of thousand CPU hours on >molecular dynamics runs and average.... > My guess is that the real quantity being sought, is the radius of gyration. There are a number of tools that can be used to calculate this for any system, even a protein; for example Quanta does so. If one has a very elongated system, and one is interested in the orthogonal components of the general r.g, I would recommend using the "coor orient mass" command of CHARMm. This procedure not only orients the molecule with the major moment along the x axis, secondary moment along y etc. but also prints out these moments. Don Gregory Protein Product Manager : Biosym/MSI