From iiv@mmlds1.pha.unc.edu Fri Mar 29 00:19:24 1996 Received: from mmlds1.pha.unc.edu for iiv@mmlds1.pha.unc.edu by www.ccl.net (8.7.1/950822.1) id XAA03442; Thu, 28 Mar 1996 23:27:49 -0500 (EST) Received: by mmlds1.pha.unc.edu (5.57/TAS/11-16-88) id AA19443; Thu, 28 Mar 96 23:38:03 -0500 Date: Thu, 28 Mar 1996 23:38:03 -0500 (EST) From: Iosif Vaisman To: CCL Subject: ACS Course in Molecular Modeling: Methods and Techniques Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII The American Chemical Society Short Course Molecular Modeling: Methods and Techniques Two Sessions: May 21-24, 1996 and August 20-23, 1996 Laboratory for Molecular Graphics and Theoretical Modeling College of Pharmacy, University of Texas at Austin Eleven previous four-day "hands-on" short courses have been offered with over 275 registrants from diverse backgrounds in the chemical, biological, and biomedical fields of research and teaching. Each student will have their own Silicon Graphics workstation and access to desktop computers for the duration of the short course. There will be daily "hands-on" laboratory sessions so YOU can work with state-of-the-art hardware and software. Topics: Molecular Mechanics Calculations, Molecular Mechanics Parameterization, Quantum Mechanics Calculations, Conformational Searching, Drug Design, Pharmacophore Development, 3D Databases, 3D Searching Strategies, and Combinatorial Chemistry Concepts Who Should Attend? Anyone wanting to know more about molecular structure calculations, pharmacophore design, 3D database searching, and structure-function relationships. The course has been designed primarily for experimental scientists in industry or academics with a background in the chemical, biological, and/or biomedical sciences. Software: MM2/MM3, SYBYL, INSIGHT/DISCOVER, QUANTA/CHARMm, SPARTAN, ISIS, CONCORD, CAChe, and more Lecturers J. Phillip Bowen (University of Georgia) Norman L. Allinger (University of Georgia) Dennis Liotta (Emory University) Alex Tropsha (University of North Carolina) Warren Hehre (Wavefunction, Inc.) Bob Pearlman (University of Texas at Austin) Osman Guner (Molecular Design) Call the ACS Education Services/Short Course Office at (800) 227-5558 or (202) 872-4508 or FAX (202) 872-6336 From res@inorg.chem.ethz.ch Fri Mar 29 11:19:31 1996 Received: from bernina.ethz.ch for res@inorg.chem.ethz.ch by www.ccl.net (8.7.1/950822.1) id KAA12620; Fri, 29 Mar 1996 10:23:26 -0500 (EST) Received: from inorg.chem.ethz.ch (actually tintin.ethz.ch) by bernina.ethz.ch with SMTP inbound; Fri, 29 Mar 1996 16:23:06 +0100 Received: by inorg.chem.ethz.ch (940816.SGI.8.6.9/940406.SGI.AUTO) for chemistry@www.ccl.net id QAA06286; Fri, 29 Mar 1996 16:55:14 +0200 From: Andreas Eggenschwiler Message-Id: <9603291655.ZM6284@tintin.ethz.ch> Date: Fri, 29 Mar 1996 16:55:12 -0600 Reply-To: res@inorg.chem.ethz.ch X-Mailer: Z-Mail (3.2.1 6apr95 MediaMail) To: chemistry@www.ccl.net Subject: Nose-Huber MD anybody Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear CCLers Is there a molecular dynamics package which uses Nose-Huber mechanics to calculate the time evolution of the system? Thank you very much Res From jbrandao@beethoven.si.ualg.pt Fri Mar 29 11:48:34 1996 Received: from mozart.si.ualg.pt for jbrandao@beethoven.si.ualg.pt by www.ccl.net (8.7.1/950822.1) id LAA12860; Fri, 29 Mar 1996 11:07:23 -0500 (EST) Received: by mozart.si.ualg.pt; id AA20311; Fri, 29 Mar 1996 17:10:09 GMT Received: by beethoven.si.ualg.pt with Microsoft Exchange (IMC 4.1.611) id <01BB1D92.7C4AFAE0@beethoven.si.ualg.pt>; Fri, 29 Mar 1996 17:09:27 +0100 Message-Id: From: Joao Brandao To: "chemistry@www.ccl.net" Cc: "Patrick.Bultinck@rug.ac.be" Subject: RE: 2:electrostatics and dipole moment Date: Fri, 29 Mar 1996 17:09:25 +0100 X-Mailer: Microsoft Exchange Server Internet Mail Connector Version 4.1.611 Encoding: 31 TEXT The dipole moment is just one term in a multipolar expansion of the electric charge density of the molecules. All this expansion must be done with the same center. If it is the first non-vanishing term, its value is origin-independent, and we can use what origin we want, BUT the remaining terms in the multipolar expansion change their values with our choice for this origin. The dipole-charge energy will have a different value, BUT ONLY the complete expansion will converge to the same energy whatever the origin we consider. That means that the quadrupolar term may became important. The same problem arrives if we compute charge-charge energies. The center of mass or the center of charge are the most common used centers. Joao Brandao --------------------------------------------------------------------- Unidade de Ciencias Exactas e Humanas Universidade do Algarve -Campus de Gambelas P-8000 FARO Portugal e-mail: jbrandao@ualg.pt Tel. 0351-089-800914 ext. 7628 Fax. 0351-089-818560 --------------------------------------------------------------------- ----------- End Forwarded Message ----------- From hinsenk@ERE.UMontreal.CA Fri Mar 29 15:19:31 1996 Received: from harfang.CC.UMontreal.CA for hinsenk@ERE.UMontreal.CA by www.ccl.net (8.7.1/950822.1) id OAA15858; Fri, 29 Mar 1996 14:37:50 -0500 (EST) Received: from eole.ERE.UMontreal.CA (eole.ERE.UMontreal.CA [132.204.10.20]) by harfang.CC.UMontreal.CA with ESMTP id OAA06032 (8.6.11/IDA-1.6); Fri, 29 Mar 1996 14:33:09 -0500 Received: from cyclone.ERE.UMontreal.CA by eole.ERE.UMontreal.CA (951211.SGI.8.6.12.PATCH1042/5.17) id OAA17811; Fri, 29 Mar 1996 14:21:28 -0500 Received: by cyclone.ERE.UMontreal.CA (951211.SGI.8.6.12.PATCH1042/5.17) id OAA21272; Fri, 29 Mar 1996 14:21:26 -0500 Date: Fri, 29 Mar 1996 14:21:26 -0500 Message-Id: <199603291921.OAA21272@cyclone.ERE.UMontreal.CA> To: jbrandao@beethoven.si.ualg.pt CC: chemistry@www.ccl.net, Patrick.Bultinck@rug.ac.be In-reply-to: (message from Joao Brandao on Fri, 29 Mar 1996 17:09:25 +0100) Subject: Re: CCL:2:electrostatics and dipole moment From: hinsenk@ERE.UMontreal.CA (Konrad HINSEN) > The dipole-charge energy will have a different value, BUT ONLY the > complete expansion will converge to the same energy whatever the origin we > consider. That means that the quadrupolar term may became important. The > same problem arrives if we compute charge-charge energies. > The center of mass or the center of charge are the most common used > centers. The center of charge will give the fastest convergence of the multipole expansion. To get the largest region of convergence, choose the origin to minimize the largest distance of any charge (keep in mind that a multipole expansion converges only inside a sphere containing all the charges). The center of mass has of course nothing to do with charges or multipoles, but it is often a convenient choice for other reasons. ------------------------------------------------------------------------------- Konrad Hinsen | E-Mail: hinsenk@ere.umontreal.ca Departement de chimie | Tel.: +1-514-343-6111 ext. 3953 Universite de Montreal | Fax: +1-514-343-7586 C.P. 6128, succ. Centre-Ville | Deutsch/Esperanto/English/Nederlands/ Montreal (QC) H3C 3J7 | Francais (phase experimentale) ------------------------------------------------------------------------------- From LCHEN@BINAH.CC.BRANDEIS.EDU Fri Mar 29 18:19:41 1996 Received: from binah.cc.brandeis.edu for LCHEN@BINAH.CC.BRANDEIS.EDU by www.ccl.net (8.7.1/950822.1) id SAA17410; Fri, 29 Mar 1996 18:13:03 -0500 (EST) From: Received: from BINAH.CC.BRANDEIS.EDU by BINAH.CC.BRANDEIS.EDU (PMDF V4.3-10 #10451) id <01I2X4XXC18GHSJHET@BINAH.CC.BRANDEIS.EDU>; Fri, 29 Mar 1996 18:12:57 -0500 (EST) Date: Fri, 29 Mar 1996 18:12:57 -0500 (EST) Subject: Summary To: chemistry@www.ccl.net Message-id: <01I2X4XXCAVMHSJHET@BINAH.CC.BRANDEIS.EDU> X-VMS-To: IN%"chemistry@www.ccl.net" X-VMS-Cc: LCHEN MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear Netters, I got several replies to my question about "looking for a Mac version of VersaTermPRO program". Many thanks. Here is a brief summary: ========================================================================= Subj: RE: Look for VersatermPRO From: IN%"larouche@CHIMCN.UMontreal.CA" "Larouche Benoit" Take a look at http://www.synergy.com ------------------------------------------------------------------------- From: IN%"balbes@osiris.rti.org" "Lisa M. Balbes" Versa Term Pro is only a Macintosh program. It is commercial software, not shareware. They have no plans to make an IBM version. The manufacturer is Synergy Software, 2457 Perkiomen Avenue, Reading PA 19606 (610) 779-0522. I know support@synergy.com works as well. ------------------------------------------------------------------------- From: IN%"CHM001@marshall.wvnet.edu" "DR. LAWRENCE R. SCHMITZ" VersaTerm Pro is available from: Synergy Software 2457 Perkiomen Ave. Reading, PA 19606 (610) 779-0522 ------------------------------------------------------------------------- From: IN%"laidig@pg.com" VersaTermPRO is a commercial program and sold by most major Mac software vendors. It is published by Synergy Software. I have a phone number which may be out-of-date 215-779-0522. Bill ------------------------------------------------------------------------- From: IN%"rolf@venus.Immunologie.Charite.HU-Berlin.DE" "Dr. Rolf-Dietrich Sti gler" VersaTerm-PRO for the Mac is comercialized and sold by : Synergy Software 2457 Perkiomen Avenue Reading, PA 19606 Phone: 610-779-0522 e-mail: maxwell@sales.synergy.com ------------------------------------------------------------------------- From: IN%"martebr2@ussu.ciba.com" "Bryan Marten" Check MacWarehouse. That's where I got mine. It's probably in other mailorder catalogs as well. ------------------------------------------------------------------------- From: MX%"janetc@cache.com" VersaTerm Pro is from Synergy Software Their URL is http://www.synergy.com/ ------------------------------------------------------------------------- From: IN%"waller@thor.herl.epa.gov" "Dr. Chris L. Waller" MacMall #62447 $169.99 1-800-222-2808 =========================================================================