From chemistry-request@ccl.net Tue Dec 21 11:34:23 2004 Received: from casbah.it.northwestern.edu (casbah.it.northwestern.edu [129.105.16.52]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iBLGYNLO032409 for ; Tue, 21 Dec 2004 11:34:23 -0500 Received: (from mailnull@localhost) by casbah.it.northwestern.edu (8.12.10/8.12.10) id iBLGoQ9h028373 for ; Tue, 21 Dec 2004 10:50:26 -0600 (CST) Received: from chief.chem-eng.northwestern.edu (chief.chem-eng.northwestern.edu [129.105.205.171]) by casbah.it.northwestern.edu via smap (V2.0) id xma028161; Tue, 21 Dec 04 10:50:18 -0600 Subject: disk space requirements From: Jim Pfaendtner To: chemistry=at=ccl.net Content-Type: text/plain Message-Id: <1103647818.4607.2.camel=at=chief.chem-eng.northwestern.edu> Mime-Version: 1.0 X-Mailer: Ximian Evolution 1.4.5 (1.4.5-1) Date: Tue, 21 Dec 2004 10:50:18 -0600 Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear ccl, I want to know how to estimate the disk space requirements given the number of basis functions that exist for my method. Does anyone have a reference which will help me do that? Thanks, Jim P From chemistry-request@ccl.net Tue Dec 21 05:02:18 2004 Received: from irsun282.ifp.fr (ns1.ifp.fr [213.223.50.141]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iBLA29Xe013962 for ; Tue, 21 Dec 2004 05:02:13 -0500 Received: from smtp.ifp.fr by irsun282.ifp.fr (V35.12) with ESMTP X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4927.1200 Received: from irnts70 ([156.118.220.36]) by irnts70 with Microsoft SMTPSVC(5.0.2195.6713); Tue, 21 Dec 2004 11:19:21 +0100 Received: From irsun165.ifp.fr ([156.118.22.211]) by irnts70 (WebShield SMTP v4.5 MR1a P0803.345); id 110362436015; Tue, 21 Dec 2004 11:19:20 +0100 Received: from irnts21.ifp.fr (irnts21 [156.118.15.51]) by irsun165.ifp.fr (8.8.5/8.8.5) with ESMTP id LAA02375 for ; Tue, 21 Dec 2004 11:17:50 +0100 (MET) Received: by irnts21.ifp.fr with Internet Mail Service (5.5.2657.72) id ; Tue, 21 Dec 2004 11:17:49 +0100 Message-ID: <3AA99E087354D61185E4002048403CFC02145DB9=at=irnts23.ifp.fr> From: DE BRUIN theodorus To: "'chemistry=at=ccl.net'" Subject: jmol and jaguar Date: Tue, 21 Dec 2004 11:17:46 +0100 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2657.72) Content-Type: text/plain; charset="iso-8859-1" X-OriginalArrivalTime: 21 Dec 2004 10:19:21.0875 (UTC) FILETIME=[89CB5E30:01C4E746] X-Spam-Status: No, hits=4.0 required=7.5 tests=MISSING_OUTLOOK_NAME,NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id iBLA2IXe014008 Hello, Has anyone already been able to open Jaguar output files with the latest version of Jmol (v10)? I get each time the error of "unrecognized file format". With v8 of Jmol there was no problem. Thanks in advance, Theo -------- Theodorus de Bruin Institut Frangais du Pitrole Direction Chimie et Physico-Chimie Appliquies Dipartement Thermodynamique et Modilisation Moliculaire 1 & 4 Avenue de bois Preau 92852 Rueil-Malmaison Cedex Tel: +33 (0)1.47.52.54.38 Fax: +33 (0)1.47.52.70.58 __________________________ Ce message (et toutes ses pihces jointes iventuelles) est confidentiel et itabli ` l'intention exclusive de ses destinataires. Toute utilisation de ce message non conforme ` sa destination, toute diffusion ou toute publication, totale ou partielle, est interdite, sauf autorisation expresse. L'IFP dicline toute responsabiliti au titre de ce message. This message and any attachments (the message) are confidential and intended solely for the addressees. Any unauthorised use or dissemination is prohibited. IFP should not be liable for this message. Visitez notre site Web / Visit our web site : http://www.ifp.fr __________________________ From chemistry-request@ccl.net Tue Dec 21 20:29:28 2004 Received: from mxsf15.cluster1.charter.net (mxsf15.cluster1.charter.net [209.225.28.215]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iBM1TRpa023516 for >ccl.net>; Tue, 21 Dec 2004 20:29:28 -0500 Received: from mxip09.cluster1.charter.net (mxip09a.cluster1.charter.net [209.225.28.139]) by mxsf15.cluster1.charter.net (8.12.11/8.12.11) with ESMTP id iBM1jU3g021370 for >ccl.net>; Tue, 21 Dec 2004 20:45:32 -0500 Received: from res-66-169-73-196.ash.nc.charter.com (HELO [10.0.1.6]) (66.169.73.196) by mxip09.cluster1.charter.net with ESMTP; 21 Dec 2004 20:45:30 -0500 X-Ironport-AV: i="3.88,80,1102309200"; d="scan'208"; a="497167152:sNHT14177040" Mime-Version: 1.0 (Apple Message framework v619) Content-Transfer-Encoding: 7bit Message-Id: <2705DF05-53BB-11D9-A474-000D93AC99B6<>psitrex.net> Content-Type: text/plain; charset=US-ASCII; format=flowed To: CHEMISTRY<>ccl.net From: "Noah W. Allen III" >psitrex.net> Subject: CCL: Date: Tue, 21 Dec 2004 20:45:26 -0500 X-Mailer: Apple Mail (2.619) X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Pardon this very naive question, but I am new to this cluster arena, and wondered if anyone has worked with using Gaussian, AMBER or DOCK on Apple's XGrid or Dauger Research's Pooch, and if so, has written code for usage to run any of these apps under XGrid or Pooch. I know the application 'Linda' is available for Gaussian/Linux, but we prefer to run under the OS X environment. Any help would be certainly appreciated. Please feel free to respond to me personally or via the list. Thanks in advance. Noah Allen ********************************************************** Noah W. Allen, III, Ph.D. Assistant Professor of Chemistry Department of Chemistry, CPO #2310 University of North Carolina at Asheville Office 208A Rhoades Hall Research Laboratory 211 Rhoades Hall One University Heights Asheville, NC 28804-8511 Phone 828.232.5174 Fax 828.232.5179 Homepage: http://www.theallenlab.org Instant messenger or mac.com messenger: theallenlab **********************************************************