From bougratp@ripault.cea.fr Mon May 11 05:30:15 1998 Received: from nenuphar.saclay.cea.fr for bougratp@ripault.cea.fr by www.ccl.net (8.8.3/950822.1) id FAA16298; Mon, 11 May 1998 05:07:17 -0400 (EDT) Received: from muguet.saclay.cea.fr (muguet.saclay.cea.fr [132.166.192.6]) by nenuphar.saclay.cea.fr (8.8.8/CEAnet-relay-4.1.1) with ESMTP id LAA18161 for ; Mon, 11 May 1998 11:07:07 +0200 (MET DST) Received: from cerbere.limeil.cea.fr (cerbere.bruyeres.cea.fr [132.165.76.1]) by muguet.saclay.cea.fr (8.8.8/CEAnet-relay-4.1.1) with SMTP id LAA24739 for ; Mon, 11 May 1998 11:07:06 +0200 (MET DST) Received: by cerbere.limeil.cea.fr (CEANET-1.1+) id AA20181; Mon, 11 May 1998 11:07:06 +0200 Received: from indre.ripault.cea.fr(132.165.32.1) by cerbere via smap id sma020174; Mon May 11 11:06:42 1998 Received: from ripault.cea.fr (cher.ripault.cea.fr [132.165.32.3]) by ripault.cea.fr. (8.8.7/8.7.3) with ESMTP id LAA18770 for ; Mon, 11 May 1998 11:05:18 +0200 Received: from ripault.cea.fr (localhost [127.0.0.1]) by ripault.cea.fr (8.8.7/8.8.7) with ESMTP id KAA01457 for ; Mon, 11 May 1998 10:05:56 +0200 Sender: bougratp@ripault.cea.fr Message-Id: <3556B158.CE59F06A@ripault.cea.fr> Date: Mon, 11 May 1998 08:05:44 +0000 From: Pascal BOUGRAT Organization: CEA-DAM, Le Ripault X-Mailer: Mozilla 4.03 [en] (X11; I; Linux 2.0.32 i586) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: CCL: Database Search Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear CCLers, I'm looking for a database or a compatible combination of databases which contains: - Heats of sublimation. and/or Enthalpies of Formation of differents liquid organic compounds. An other search concerns - Densities (of liquid organic compounds) In addition, Structural Information (i.e. SMILES or XYZ of atoms or Z-Matrix) would be greatly appreciated for both. If you have any idea how I could get that, I would be pleased to be helped. Thank you in Advance for any clue. ------------------------------------------------------------- Bougrat Pascal DEA Chimie Informatique et Théorique , Université NANCY I Laboratoire d Ingénierie Moléculaire, CEA Le ripault. e-mail address : bougratp@ripault.cea.fr ------------------------------------------------------------- From svedung@phc.chalmers.se Mon May 11 06:10:36 1998 Received: from idun.phc.chalmers.se for svedung@phc.chalmers.se by www.ccl.net (8.8.3/950822.1) id FAA17007; Mon, 11 May 1998 05:15:41 -0400 (EDT) Received: from fkrs2.phc.chalmers.se (fkrs2.phc.chalmers.se [129.16.97.48]) by idun.phc.chalmers.se (8.8.8/8.8.7) with ESMTP id LAA20104; Mon, 11 May 1998 11:15:41 +0200 Received: (from svedung@localhost) by fkrs2.phc.chalmers.se (8.8.8/8.8.8) id LAA14419; Mon, 11 May 1998 11:15:41 +0200 Date: Mon, 11 May 1998 11:15:40 +0200 (MDT) From: Harald Svedung To: Naoko Akiya cc: chemistry@www.ccl.net Subject: Re: CCL:intermolecular potential In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I've just entered this field but i would like to sugest keeping the geometries from the non interacting case at first due to the lower cost and then check what hapends when you let go. There might be a severe (?) softening of the interaction and a decrease in repulsive distance. just a thought.. :-) /Harald On Fri, 8 May 1998, Naoko Akiya wrote: > > Hello, > > I have a very basic question -- please bear with me. I am still trying to > learn the basics, and unfortunately, there is no one around me who can > answer this question. > > I plan to do a simulation of a solution, with one solute molecule > surrounded by solvent molecules. Before I do the simulation, I need to > obtain parameters for the intermolecular and intramolecular potential > models. > > I plan to use the intramolecular potential models available in the > literature for both the solute and the solvent. For the intermolecular > potential, I will just use the Lennard-Jones and electrostatic interaction > terms, but I still need to obtain the parameters. > > I would like to obtain those parameters by fitting the ab initio > interaction energies to this intermolecular potential. This is where I > have a question (finally). When I calculate the interaction energies by > ab initio methods, should I keep the geometries of the solute and the > solvent molecules fixed to the equilibrium geometries as specified by the > intramolecular potential models that I chose? I am inclined to do so, but > I wanted to get the opinions of the experts... > > Thank you very much for your patience. > > =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= > Naoko Akiya nakiya@engin.umich.edu > University of Michigan > Dept. of Chemical Engineering phone (734) 764-7121 > Ann Arbor, MI 48109-2136 fax (734) 763-0459 > =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: nakiya@engin.umich.edu > -- Original Sender From: Address: nakiya@engin.umich.edu > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > Harald Svedung (M.Sc.) phone: +46-31-7722816 Department of Chemistry fax: +46-31-167194 Physical Chemistry home phone: +46-31-240897 Goeteborg University home e-mail: harald.svedung@svedung.pp.se SE-412 96 Goeteborg, Sweden www.che.chalmers.se/~svedung/ From N.Haggett@surrey.ac.uk Mon May 11 08:30:17 1998 Received: from mailc.surrey.ac.uk for N.Haggett@surrey.ac.uk by www.ccl.net (8.8.3/950822.1) id IAA03598; Mon, 11 May 1998 08:25:43 -0400 (EDT) Message-Id: <199805111225.IAA03598@www.ccl.net> Received: from surrey.ac.uk by mailc.surrey.ac.uk id <28330-0@mailc.surrey.ac.uk>; Mon, 11 May 1998 13:24:59 +0100 Subject: Use of AMBER modelling software To: chemistry@www.ccl.net Date: Mon, 11 May 1998 13:24:58 +0100 (BST) X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit From: Mr Nicholas MW Haggett Sender: N.Haggett@surrey.ac.uk Dear CCL users I am trying to use the text-based version of AMBER 5 on a dec-alpha machine (Digital UNIX V4.0B), Rutherford Appleton Laboratory, UK. I am studying carbohydrates and the residues I need are not supplied, so I am trying to enter them manually, using the 'prep' and 'link' programs. The two sugars i need are alpha - L - anhydrogalactose and beta - D - galactose. The program does not seem to connect them up correctly after I have run 'prep' and 'link' on a five - sugar ring chain. If anyone uses this software and these residues (or related sugars) please could they get in touch with me. It would be most helpful if I could see samples residue input file for these sugars. Nicholas Haggett, University of Surrey, Guildford, UK email: chp1nh@surrey.ac.uk Tel.: (01483) 259591 ______________________________________________________________________ From arthur@csb0.IPC.PKU.EDU.CN Mon May 11 11:30:18 1998 Received: from csb0.IPC.PKU.EDU.CN for arthur@csb0.IPC.PKU.EDU.CN by www.ccl.net (8.8.3/950822.1) id LAA16392; Mon, 11 May 1998 11:05:47 -0400 (EDT) Received: by csb0.IPC.PKU.EDU.CN (920330.SGI/940406.SGI.AUTO) for chemistry@www.ccl.net id AA05747; Mon, 11 May 98 23:04:47 -0700 Date: Mon, 11 May 1998 23:04:46 -0700 (PDT) From: Arthur Wang To: CCL mailing list Subject: What is "fuzzy logic"? Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, I often come across the word "fuzzy logic" in the literature and I cannot help wondering what it is. Can anybody here point out some good starting references to read? I wish I could get your answer before my boss knows I am an idiot. :-P With best wishes. Arthur arthur@ipc.pku.edu.cn From tcundari@msuvx2.memphis.edu Mon May 11 13:30:20 1998 Received: from msuvx2.memphis.edu for tcundari@msuvx2.memphis.edu by www.ccl.net (8.8.3/950822.1) id MAA18769; Mon, 11 May 1998 12:53:08 -0400 (EDT) Received: from tcundari.memphis.edu ([141.225.145.43]) by MSUVX2.MEMPHIS.EDU (PMDF V5.1-8 #16781) with SMTP id <01IWWMX4EF8W8ZG4OT@MSUVX2.MEMPHIS.EDU> for CHEMISTRY@www.ccl.net; Mon, 11 May 1998 11:52:26 CST Date: Mon, 11 May 1998 11:51:40 -0500 From: "Thomas R. Cundari" Subject: Re: CCL:What is "fuzzy logic"? In-reply-to: X-Sender: tcundari@cc.memphis.edu To: Arthur Wang Cc: CHEMISTRY@www.ccl.net Message-id: <3.0.5.32.19980511115140.007ad480@cc.memphis.edu> MIME-version: 1.0 X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.5 (32) Content-type: text/plain; charset="us-ascii" Dear Arthur, There is a recent book by Rouvray on the apps of fuzzy logic to chemistry. Here is the info from Amazon.com Fuzzy Logic in Chemistry, D. H. Rouvray (Editor) Hardcover, 300 pages Published by Academic Pr Publication date: March 1997 ISBN: 0125989105 Two very interesting papers on using fuzzy logic to classify the chemical elements have been published recently in JCICS. C Sarbu et al. J. Chem. Info & Comput. Sci. 1996, 36, 1098-1108. Pop et al. J. Chem. Info & Comput. Sci. 1996, 36, 465-482. Tom Cundari ========================================================================== Professor Tom Cundari phone:901-678-2629 Department of Chemistry email: tcundari@memphis.edu University of Memphis FAX: 901-678-3447 Memphis, TN 38152-6060 www.chem.memphis.edu/compchem.html Research: Comp inorganic chemistry, artificial intelligence apps in chemistry; catalysis; advanced materials; ab initio, semi- empirical & MM modeling of metal complexes *** Starting Fall '98 @ UofM: PhD w/ concentration in Comp Chem *** ========================================================================== From karl.irikura@nist.gov Mon May 11 14:30:19 1998 Received: from email.nist.gov for karl.irikura@nist.gov by www.ccl.net (8.8.3/950822.1) id OAA19985; Mon, 11 May 1998 14:22:14 -0400 (EDT) Received: from bratsche (bratsche.nist.gov [129.6.194.154]) by email.nist.gov (8.8.8/8.8.8) with SMTP id OAA05898; Mon, 11 May 1998 14:20:53 -0400 (EDT) Message-Id: <3.0.5.32.19980511142045.00a86480@mailserver3.nist.gov> X-Sender: irikura@mailserver3.nist.gov X-Mailer: QUALCOMM Windows Eudora Pro Version 3.0.5 (32) Date: Mon, 11 May 1998 14:20:45 -0700 To: aces2@qtp.ufl.edu From: Karl Irikura Subject: can ACESII do IP-EOM-CCSD ? Cc: chemistry@www.ccl.net Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Hello. I would like to compute vertical electron detachement energies for some anions using IP-EOM-CCSD. Although there is a suggestive keyword (IP_CALC) in ACESII output files, I can't get it to do much (in contrast to EA-EOM-CCSD). Is this feature available? Thanks for any help! Karl Irikura ---------------------------------------------- Dr. Karl K. Irikura Physical and Chemical Properties Division National Institute of Standards and Technology NIST 221/A111 Gaithersburg, MD 20899 voice: 301-975-2510 fax: 301-869-4020 e-mail: karl.irikura@nist.gov http://www.nist.gov/compchem/ ---------------------------------------------- From boufer@cennas.nhmfl.gov Mon May 11 15:30:20 1998 Received: from cennas.nhmfl.gov for boufer@cennas.nhmfl.gov by www.ccl.net (8.8.3/950822.1) id PAA20418; Mon, 11 May 1998 15:18:45 -0400 (EDT) Received: from localhost (boufer@localhost) by cennas.nhmfl.gov (8.8.5/8.8.5) with SMTP id PAA06593 for ; Mon, 11 May 1998 15:19:07 -0400 (EDT) Date: Mon, 11 May 1998 15:19:07 -0400 (EDT) From: Ahmed Bouferguene X-Sender: boufer@cennas To: CHEMISTRY@www.ccl.net Subject: Problems with BLAS library. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Greetings all, I am using an SGI workstation to perform some calculations using G-92. However, it seems that the version of BLAS installed on our system does not work properly as the diagonalization procedure crashes down under certain circumstances. Did anybody run through this sort of problems ? Is it possible to improve our library by adding a special patche ? Thanks for your time. -- Ahmed Bouferguene ----------------------------------------------------------------------- Ce n'est pas par ce que les choses sont difficiles que nous n'osons pas les faire. C'est parce que nous n'osons pas les faire qu'elles sont difficiles. From boyd@chem.iupui.edu Mon May 11 15:37:27 1998 Received: from macgw.chem.iupui.edu for boyd@chem.iupui.edu by www.ccl.net (8.8.3/950822.1) id OAA20232; Mon, 11 May 1998 14:47:19 -0400 (EDT) Message-ID: Date: 11 May 1998 13:48:44 -0500 From: "Boyd" Subject: Gordon Conference on Computational Chemistry To: "OSC CCL" X-Mailer: Mail*Link SMTP for Quarterdeck Mail; Version 4.0.0 CCLers, The home page for the 1998 Gordon Research Conference on Computational Chemistry has been updated with the final program. The Chair and Vice-Chair of this 7th biennial conference are Prof. Jeff Madura and Dr. Terry Stouch, respectively. So far, 144 scientists have applied to attend this popular conference. If you would like to attend, please apply soon. The URL is http://chem.iupui.edu/rcc/grccc.html See you this summer in scenic Tilton, New Hampshire, USA. Don Donald B. Boyd, Ph.D. Co-editor, Reviews in Computational Chemistry Co-editor, Journal of Molecular Graphics and Modelling Department of Chemistry Indiana University-Purdue University at Indianapolis 402 North Blackford Street Indianapolis, Indiana 46202-3274, U.S.A. E-mail boyd@chem.iupui.edu From akutatel@du.edu Mon May 11 19:30:22 1998 Received: from atlas.cair.du.edu for akutatel@du.edu by www.ccl.net (8.8.3/950822.1) id SAA21442; Mon, 11 May 1998 18:52:15 -0400 (EDT) Received: from odin.cair.du.edu by denver.du.edu (PMDF V5.1-10 #28064) with ESMTP id <01IWWXDNFMUI9FMF7H@denver.du.edu> for CHEMISTRY@www.ccl.net; Mon, 11 May 1998 16:52:06 MDT Received: from kizh (kizh.biochem.du.edu) by du.edu (PMDF V5.1-10 #28062) with SMTP id <0EST00D3FE6SAI@du.edu>; Mon, 11 May 1998 16:52:05 -0600 (MDT) Date: Mon, 11 May 1998 16:52:39 -0600 From: Andrei Kutateladze Subject: Re: CCL:Problems with BLAS library. To: Ahmed Bouferguene Cc: CHEMISTRY@www.ccl.net Message-id: <010e01bd7d2f$7fc39160$16b0fd82@kizh.biochem.du.edu> MIME-version: 1.0 X-Mailer: Microsoft Outlook Express 4.72.2106.4 Content-type: text/plain; charset=iso-8859-1 Content-transfer-encoding: 7bit X-MSMail-Priority: Normal X-MimeOLE: Produced By Microsoft MimeOLE V4.72.2106.4 X-Priority: 3 Ahmed, You may want to contact SGI and request a patch to fix this problem. Six months ago we installed patch #1969 (77MB - it's a BIG "patch) to correct BLAS problems on our SGI Octane (we are running G94 under IRIX 6.4). There may be a newer patch available now. Good luck, Andrei Kutateladze, University of Denver >Greetings all, > >I am using an SGI workstation to perform some calculations using G-92. >However, it seems that the version of BLAS installed on our system does >not work properly as the diagonalization procedure crashes down under >certain circumstances. Did anybody run through this sort of problems ? >Is it possible to improve our library by adding a special patche ? > >Thanks for your time. > >-- >Ahmed Bouferguene