From chemistry-request@server.ccl.net Mon Aug 30 08:04:54 1999 Received: from dedalus.lcc.ufmg.br (dedalus.lcc.ufmg.br [150.164.65.10]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA27804 for ; Mon, 30 Aug 1999 08:04:51 -0400 Received: from localhost (noronha@localhost) by dedalus.lcc.ufmg.br (8.9.3/8.9.3) with SMTP id IAA06462 for ; Mon, 30 Aug 1999 08:57:30 -0300 Date: Mon, 30 Aug 1999 08:57:30 -0300 (BSC) From: antonio luiz oliveira de noronha To: chemistry@ccl.net Subject: WHIM 3D Parameters Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi CCLers Does anyone know how the WHIM 3D program direct the PC's? I'm talking about the hole molecule orientation, I know the PC's are calculated for each atom, but taking the molecule as reference, how it works? Best Regards Antonio Luiz Oliveira de Noronha - noronha@dedalus.lcc.ufmg.br Medicinal Chemistry of Organotin Compounds NEQUIM - Group of Studies in Medicinal Chemistry UFMG - Federal University of Minas Gerais - Brazil From chemistry-request@server.ccl.net Mon Aug 30 09:08:32 1999 Received: from mirage.nlink.com.br (mirage.nlink.com.br [200.249.195.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA28052 for ; Mon, 30 Aug 1999 09:08:27 -0400 Received: from cida-gustavo (d-CA07-072.nlink.com.br [200.249.197.136]) by mirage.nlink.com.br (8.9.3/8.9.1) with SMTP id KAA15675 for ; Mon, 30 Aug 1999 10:01:09 -0300 (EST) Message-ID: <004901bef2e7$13b5c7c0$82c5f9c8@cida-gustavo> From: "NLink" To: "Computational Chemistry List" Subject: Thermodynamic in GAMESS Date: Mon, 30 Aug 1999 09:49:16 -0300 Dear all, I have a couple of questions: 1) Is it possible to calculate thermodynamic quantities (enthalpy, = entropy, G) with GAMESS ? 2) Does anyone know of a GUI for GAMESS ? (I am already an Visualise = user.) I'll summarize the answers. Thanks very much. Gustavo Seabra. From chemistry-request@server.ccl.net Mon Aug 30 17:04:20 1999 Received: from netcom15.netcom.com (haney@netcom15.netcom.com [192.100.81.128]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA30607 for ; Mon, 30 Aug 1999 17:04:19 -0400 Received: (from haney@localhost) by netcom15.netcom.com (8.8.5-r-beta/8.8.5/(NETCOM v1.02)) id NAA22093; Mon, 30 Aug 1999 13:56:58 -0700 (PDT) From: "Dr. David N. Haney" Message-Id: <199908302056.NAA22093@netcom15.netcom.com> Subject: Re: CCL:docking of lig. with hydrophobic grps. To: jerome.f.baker@ibm.net Date: Mon, 30 Aug 1999 13:56:57 -0700 (PDT) Cc: CHEMISTRY@ccl.net In-Reply-To: <000801bee863$6a4ead60$5de36420@jerry---mary> from "jerome.f.baker@ibm.net" at Aug 16, 99 10:48:46 pm Reply-To: haney@hbond.com X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Jerry: You might take a look at HINT from eduSoft:http://www.eslc.vabiotech.com/. This program provides atomistic Hydropathic INTeraction values. Thus you get a breakdown of the interaction from hydrophobic groups and hydrophilic groups. There is also an interface to make working with DOCK generated information easier. HINT is available with an interface to SYBYL, INSIGHT or CERIUS2. You can trial HINT for free. > Dear CCL subscribers, > > We are trying to do docking simulations between an enzyme (for which a good > crystal structure exists), and a ligand which is charged, has several > hydrophobic groups, and is very conformationaly flexible. Both charge and > hydrophobicity appear to be important in the binding interactions. > > Does anyone have any suggestions for appropriate programs and/or approaches > to a docking problem in which charge and hydrophobicity are both important > factors? > > We will soon have Dock, AutoDock, and DockVision available to us. > > Thanks very much for any suggestions or ideas... > > Sincerely, > > Jerry Baker jfbaker+AEA-ibm.net -- ************** David N. Haney, Ph.D. ******************** * Haney Associates Phone - 619-483-1197 * * 5455 Westknoll Dr. FAX - 619-483-1046 * * La Jolla, CA 92037 Email - haney@hbond.com * * * ************** http://www.hbond.com/ ******************** From chemistry-request@server.ccl.net Mon Aug 30 17:30:18 1999 Received: from eagle.prod.itd.earthlink.net (eagle.prod.itd.earthlink.net [207.217.120.24]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA30946 for ; Mon, 30 Aug 1999 17:30:16 -0400 Received: from lrz.de (1Cust50.tnt1.rancho-cucamonga.ca.da.uu.net [208.251.225.50]) by eagle.prod.itd.earthlink.net (8.9.3/8.9.3) with ESMTP id OAA10447; Mon, 30 Aug 1999 14:22:50 -0700 (PDT) Received: (from eugene.leitl@localhost) by lrz.de (8.8.8/8.8.8) id OAA31829; Mon, 30 Aug 1999 14:20:03 -0700 From: Eugene Leitl MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Message-ID: <14282.62850.95596.492009@lrz.de> Date: Mon, 30 Aug 1999 14:20:02 -0700 (PDT) To: Cc: Subject: ANNOUNCEMENT: DSP clusters, a new list X-Mailer: VM 6.71 under 21.1 (patch 4) "Arches" XEmacs Lucid Since discussion of OpenSource high-performance DSP clusters is off-topic here, I've created a (currently unmoderated, but this may change in the future) list called dsp-clusters. You can join the list on the following page: http://www.onelist.com/subscribe/dsp-clusters Essentially, this is about bringing the OpenSource/Beowulf paradigm to DSP clusters, attempting to boost price/performance by at least one order of magnitude. Discussion topics include both hardware and software issues. Regards, Eugene Leitl From chemistry-request@server.ccl.net Mon Aug 30 23:00:21 1999 Received: from web608.mail.yahoo.com (web608.mail.yahoo.com [128.11.68.172]) by server.ccl.net (8.8.7/8.8.7) with SMTP id XAA32694 for ; Mon, 30 Aug 1999 23:00:20 -0400 Message-ID: <19990831025316.12830.rocketmail@web608.mail.yahoo.com> Received: from [148.233.193.203] by web608.mail.yahoo.com; Mon, 30 Aug 1999 19:53:16 PDT Date: Mon, 30 Aug 1999 19:53:16 -0700 (PDT) From: Victor Manuel "Rosas-García" Subject: 6-31+G* in GAMESS? To: CCL mailing list MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello guys, I'm new to GAMESS-US (latest PC GAMESS port) so I'm curious, if I want PC-GAMESS to reproduce the 6-31+G* basis set used by Gaussian94, is it OK to use the following card? $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 DIFFSP=1 $END I'm working with RHF calculations on compounds including P, C, O and H. If interested in my background, I have fairly extensive experience using MOPAC 6.0 and MOPAC93, and good experience with Gaussian94 and Spartan v.5.1 Thank you for your help. Victor === Victor M. Rosas García Computational Chemistry Apprentice e-mail: quimico69@yahoo.com __________________________________________________ Do You Yahoo!? Bid and sell for free at http://auctions.yahoo.com