From kamal@univ-orleans.fr Mon May 29 02:58:56 1995 Received: from centre.univ-orleans.fr for kamal@univ-orleans.fr by www.ccl.net (8.6.10/930601.1506) id CAA01314; Mon, 29 May 1995 02:47:07 -0400 Received: from lcba2.univ-orleans.fr (lcba2.univ-orleans.fr [193.49.81.2]) by centre.univ-orleans.fr (8.6.9/8.6.9) with SMTP id IAA14496 for ; Mon, 29 May 1995 08:52:54 +0200 LD?Resent-Date: Mon, 29 May 1995 08:52:54 +0200 Message-Id: <199505290652.IAA14496@centre.univ-orleans.fr> X-Sender: kamal@mailhost.univ-orleans.fr X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 29 May 1995 08:46:08 +0100 To: chemistry@ccl.net From: kamal@univ-orleans.fr (Kamal Azzaoui) Subject: H-bonds and Homo Hi Neters I would like to know if somebody had any references about relationships between HOMO or LUMO energy level and H-bond acceptor or donor parameters. Please email me directely, I will be give a summary later. Thanks in advance Kamal ------------------------------------------------------------------ Kamal AZZAOUI LCBA. Universite d'Orleans. BP 6759. 45067 Orleans cedex 2 France Tel: 38-41-70-42 email: kamal@univ-orleans.fr ------------------------------------------------------------------ From bouyer@ext.jussieu.fr Mon May 29 04:13:53 1995 Received: from shiva.jussieu.fr for bouyer@ext.jussieu.fr by www.ccl.net (8.6.10/930601.1506) id EAA01761; Mon, 29 May 1995 04:01:31 -0400 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 KAA10436 for ; Mon, 29 May 1995 10:01:26 +0200 Received: from [134.157.11.12] by idf.ext.jussieu.fr (8.6.10/jtpda-4.0) with SMTP; Mon, 29 May 1995 10:01:21 +0200 X-Sender: bouyer@idf.ext.jussieu.fr Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 29 May 1995 10:04:53 +0100 To: chemistry@ccl.net From: bouyer@ext.jussieu.fr (Frederic BOUYER) Subject: LDA/NLDA energies Hello, Some articles report that LDA calculations overestimate interaction energies whereas the NLDA (gradient corrected computations) could be more accurate. Is there an theoretical/physical explanation? Thank you very much for responding. Frederic Bouyer Lab. Electrochimie, ENSCP, Paris-FRANCE bouyer@ext.jussieu.fr http://alcyone.enscp.jussieu.fr/ http://alcyone.enscp.jussieu.fr/Pages/LECA/GP/FB/ From odyck@sara.nl Mon May 29 04:58:53 1995 Received: from vax3.sara.nl for odyck@sara.nl by www.ccl.net (8.6.10/930601.1506) id EAA02164; Mon, 29 May 1995 04:53:43 -0400 From: Received: from horus.sara.nl by SARA.NL (PMDF V4.2-15 #2498) id <01HR2MTO5V74AIC291@SARA.NL>; Mon, 29 May 1995 10:56:41 +0200 (MET-DST) Received: by horus.sara.nl (AIX 3.2/UCB 5.64/4.03) id AA59114; Mon, 29 May 1995 10:53:14 +0200 Date: Mon, 29 May 1995 10:53:14 +0200 Subject: Glycerol and Molecular Dynamics To: chemistry@ccl.net Message-id: <9505290853.AA59114@horus.sara.nl> X-Envelope-to: chemistry@ccl.net Content-transfer-encoding: 7BIT I would like to know if somebody had any references about Molecular dynamics (or MC) simulations on glycerol. Thanks in advance Daniel ------------------------------------------------------------------ Daniel van Odyck Laboratorium voor Fysische Chemie der Universiteit van Amsterdam Nieuwe Achtergracht 127 1018 WS Amsterdam The Netherlands ------------------------------------------------------------------ From Paul@pdchem.demon.co.uk Mon May 29 05:28:54 1995 Received: from pdchem.demon.co.uk for Paul@pdchem.demon.co.uk by www.ccl.net (8.6.10/930601.1506) id FAA02404; Mon, 29 May 1995 05:22:49 -0400 Date: Mon, 29 May 1995 10:21:22 GMT From: Paul@pdchem.demon.co.uk (Paul Davis) Reply-To: Paul@pdchem.demon.co.uk Message-Id: <3404@pdchem.demon.co.uk> To: CHEMISTRY@ccl.net Subject: GROMOS for Linux X-Mailer: PCElm 1.10 Lines: 6 Hello, What source code modifications do I need in order to compile GROMOS with f2c and gcc on a Linux system? -Paul -------------------------------------------------------------------- Paul Davis paul@pdchem.demon.co.uk From chimc!icp.ac.ru!luzhkov@icp.ac.ru Mon May 29 07:44:05 1995 Received: from itp.ac.ru for chimc!icp.ac.ru!luzhkov@icp.ac.ru by www.ccl.net (8.6.10/930601.1506) id HAA03758; Mon, 29 May 1995 07:30:32 -0400 Received: from icp.ac.ru (icp.ac.ru [193.233.43.3]) by itp.ac.ru (8.6.11/8.6.5) with ESMTP id PAA08334 for ; Mon, 29 May 1995 15:31:27 +0400 Received: from chimc.UUCP (uuchimc@localhost) by icp.ac.ru (8.6.11/8.6.5) with UUCP id PAA00204 for chemistry@ccl.net; Mon, 29 May 1995 15:30:26 +0400 Posted-Date: Mon, 29 May 1995 15:30:26 +0400 Received: by icp.ac.ru (UUPC/@ v5.09gamma, 14Mar93); Mon, 29 May 1995 15:03:41 +0400 To: chemistry@ccl.net Message-Id: Organization: Institute of Chemical Physics From: "Victor B. Luzhkov" Date: Mon, 29 May 1995 15:03:41 +0400 X-Mailer: Mail [v1.8 MSDOS] Return-Receipt-To: luzhkov@icp.ac.ru Subject: where to get ChemDraw for PC? Lines: 14 Hellow Netters, could anybody by chance give me an address of distributors of ChemDraw program for PC ? I think this information appeared at CCL not long ago, but I missed it. Thank you very much. Dr. Victor Luzhkov, Inst. Chem. Phys., Russ. Acad. Sci., Chernogolovka, Moscow region, 142432, Russia e-mail luzhkov@icp.ac.ru From J.M.Jansen@farm.RUG.NL Mon May 29 11:29:04 1995 Received: from hearnvax.nic.surfnet.nl for J.M.Jansen@farm.RUG.NL by www.ccl.net (8.6.10/930601.1506) id LAA07889; Mon, 29 May 1995 11:19:01 -0400 Received: from mailhost.rug.nl by HEARNVAX.nic.SURFnet.nl (PMDF V4.2-12 #3330) id <01HR3069DSV400AZ70@HEARNVAX.nic.SURFnet.nl>; Mon, 29 May 1995 17:18:40 +0200 (MET-DST) Received: from dep.farm.rug.nl by mailhost.rug.nl with SMTP (PP); Mon, 29 May 1995 17:18:40 +0200 Received: from novell_farm1.farm.rug.nl by dep.farm.rug.nl (RAA29705); Mon, 29 May 1995 17:14:29 +0200 Received: from FARM1/MAIL by novell_farm1.farm.rug.nl (Mercury 1.20); 29 May 95 17:18:58 MET Received: from MAIL by FARM1 (Mercury 1.20); 29 May 95 17:18:33 MET Date: Mon, 29 May 1995 17:18:30 +0100 (CET) From: Hanneke Jansen Subject: Three Dimensions in Drug Design > REMINDER To: CHEMISTRY@ccl.net Cc: SFC@farm.RUG.NL Message-id: <68B08CD733E@novell_farm1.farm.rug.nl> Organization: Pharmacy Dept Groningen University X-Envelope-to: CHEMISTRY@ccl.net X-Mailer: Pegasus Mail/Windows (v1.22) Content-transfer-encoding: 7BIT Priority: normal Dear netters, There is still time to register for the minisymposium "Three Dimensions in Drug Design" organized on June 2nd, 1995 (this friday!) at the university of Groningen, location A. Deusinglaan 1, ground floor, room BG04. The symposium starts at 14.00 hours and will be closed at 17.00 hours. After the closing there is time to discuss with fellow participants during a reception. The program is unchanged compared to my previous posting, but in case you missed that one: Prof. Dr. U. Hacksell: Synthetic Aspects of Medicinal Chemistry. Dr. J.T.F. Keurentjes: Membrane Technology for the Separation of Racemic Mixtures. Prof. Dr. J.P. Tollenaere: The Role of Computational Chemistry in Pharmaceutical Research. Coffee/Tea-break Dr. J.P. Snyder: Taxol: A Complicated Molecule Made Simple Prof. Dr. H.C.J. Ottenheijm: Chirality: Food for Medicinal Chemists. Registration is free of charge and can be effected by sending your name, address and affiliation to the symposium secretariat: (A.Deusinglaan 2, NL-9713 AW Groningen, the Netherlands) phone: +31-50633296 fax: +31-50636908 e-mail: sfc@farm.rug.nl Only when registration is received before noon on wednesday (local time) your name will appear on the official list of participants. Hope to see you in Groningen, Hanneke Jansen ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ J.M. Jansen e-mail: hanjan@farm.rug.nl Univ. Centre for Pharmacy tel: +31-50633305 Dept. Medicinal Chemistry fax: +31-50636908 A. Deusinglaan 2 NL-9713 AW Groningen the Netherlands ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From bartberg@server.chem.ufl.edu Mon May 29 14:29:02 1995 Received: from server.chem.ufl.edu for bartberg@server.chem.ufl.edu by www.ccl.net (8.6.10/930601.1506) id OAA10910; Mon, 29 May 1995 14:21:10 -0400 Received: (from bartberg@localhost) by server.chem.ufl.edu (8.6.10/8.6.9) id OAA26248; Mon, 29 May 1995 14:20:09 -0400 Date: Mon, 29 May 1995 14:20:08 -0400 (EDT) From: "Michael D. Bartberger" To: Computational Chemistry List cc: help@gaussian.com Subject: G9X compilation on Linux / Solaris Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello all: Has anyone (perhaps this question should be geared toward the Gaussian programmers / development team) had any experience / luck compiling G92 (or maybe even G94?) under either Linux or Solaris for x86 / Pentium architecture? We own a copy of G92 for Windows but are experiencing some of the 'features' ;^) of the Windows environment (i.e., GPF's, random system hangs and the like) which seems to be highly dependent on other software installed on the machine (and, curiously, dependent on the input deck used.... it is getting highly, highly frustrating.) I would seriously consider getting Gaussian Unix code and converting one of our PCs into a dedicated Unix box (or running it 'on the side' on another partition) if it would be more stable. (At the moment, *anything* seems more stable than Windows....) :-) I can't convince my research advisor, along with the rest of the Phys. Org. Div. to pull together and spring for a 'real' unix workstation, so I am sort of bound to a PC platform for the time being. I would also welcome comments from other G92/Win users as to the stability of the program on their machines, or workarounds to the symptoms I have described above. Thanks! Best regards from miserably humid Florida.... be happy you don't live here, Michael ________________________________________________________________________________ Michael D. Bartberger bartberg@chem.ufl.edu TEL: (904) 392-3580 Department of Chemistry bartberg@qtp.ufl.edu FAX: (904) 846-0296 University of Florida Gainesville, FL 32611 USA ________________________________________________________________________________ From jsb2@camsci.com Mon May 29 17:44:03 1995 Received: from camsci.com for jsb2@camsci.com by www.ccl.net (8.6.10/930601.1506) id RAA13224; Mon, 29 May 1995 17:38:52 -0400 From: Date: Mon, 29 May 95 17:38:48 EDT Received: by camsci.com (4.1/3.1.090690-Cambridge Scientific Computing) id AA18359; Mon, 29 May 95 17:38:48 EDT Message-Id: <9505292138.AA18359@camsci.com> To: chemistry@ccl.net, luzhkov@icp.ac.ru Subject: Re: CCL:where to get ChemDraw for PC? >could anybody by chance give me an address of distributors of >ChemDraw program for PC ? CS ChemDraw for Windows is available from : CambridgeSoft Corporation 875 Massachusetts Avenue Cambridge, MA 02139 Phone: 800 315 7300 (international: ++ 1 617 491 2200) Fax: 617 491 8208 email: info@camsci.com WWW: http://www.camsci.com Of these methods, WWW is probably the best, with the most information (including demos) available with the shortest delivery time. We could mail information to Russia -- we have done so in the past -- but delivery isn't exactly next-day. There is also a list of our international resellers on our WWW site, for people who would rather not deal with import duties and currency transactions. (and although the original poster asked only about Windows, ChemDraw is also available for Macintosh, Power Macintosh, Windows NT, Solaris, SunOS, and IRIX) Jonathan Brecher CambridgeSoft Corporation jsb@camsci.com From cookc@rnisd0.DNET.roche.com Wed May 24 17:38:07 1995 Received: from gatekeeper.roche.com for cookc@rnisd0.DNET.roche.com by www.ccl.net (8.6.10/930601.1506) id RAA14095; Wed, 24 May 1995 17:38:04 -0400 From: Received: by gatekeeper.roche.com (5.65/fma-120691); id AA28663; Wed, 24 May 95 17:38:03 -0400 Received: by mailgate.roche.com (5.65/fma-120691); id AA00643; Wed, 24 May 95 17:37:08 -0400 Message-Id: <9505242137.AA00643@mailgate.roche.com> Received: from rnisd0.enet; by inet.enet; Wed, 24 May 95 17:38:02 EDT Date: Wed, 24 May 95 17:38:02 EDT To: chemistry@ccl.net Subject: Help needed recompiling G92 for PowerIndigo Help! We've recently gotten a PowerIndigo2 installed and are trying to recompile Gaussian 92 but we're having lots of trouble. 1. The loader complains about not finding libsun. 2. It couldn't resolve the reference to sgi_DSPMV_uv in mdutil.F 3. -Olimit 3000 and -temp=. are unrecognized 4. time() (in mdutil.c) wants to be typed as time_t, not long 5. I get lots of warnings about needing to increase the fold_arith_limit Does anyone have any suggestions? Charles M. Cook Hoffmann-La Roche Inc charles.cook@roche.com (201) 235-4286 From cmartin@rainbow.uchicago.edu Mon May 29 23:59:08 1995 Received: from midway.uchicago.edu for cmartin@rainbow.uchicago.edu by www.ccl.net (8.6.10/930601.1506) id XAA17096; Mon, 29 May 1995 23:55:34 -0400 Received: from rainbow.uchicago.edu (rainbow.uchicago.edu [128.135.136.33]) by midway.uchicago.edu (8.6.10/8.6.4) with SMTP id WAA07284 for <@midway.uchicago.edu:chemistry@ccl.net>; Mon, 29 May 1995 22:55:32 -0500 Received: by rainbow.uchicago.edu (931110.SGI/930416.SGI) for @midway.uchicago.edu:chemistry@ccl.net id AA28115; Mon, 29 May 95 22:55:07 -0500 From: cmartin@rainbow.uchicago.edu (Charles Martin) Message-Id: <9505300355.AA28115@rainbow.uchicago.edu> Subject: quantum chemistry interfaces To: chemistry@ccl.net Date: Mon, 29 May 1995 22:55:06 -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: 252 Hello, I have heard that there is a mailing list regarding the stematization of computational chemistry software/interfaces. Does anyone know anything about this? Thanks Chuck Martin Beckman Institute University of Illinois at Urbana-Champaign