From chemistry-request@server.ccl.net Thu Mar 8 09:39:13 2001 Received: from mail.iwr.uni-heidelberg.de (mail.iwr.uni-heidelberg.de [129.206.104.30]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f28EdCw03652 for ; Thu, 8 Mar 2001 09:39:12 -0500 Received: from kenzo.iwr.uni-heidelberg.de (IDENT:root@kenzo.iwr.uni-heidelberg.de [129.206.120.29]) by mail.iwr.uni-heidelberg.de (8.11.1/8.11.1) with ESMTP id f28EdBq02328; Thu, 8 Mar 2001 15:39:11 +0100 (MET) Received: from iwr.uni-heidelberg.de (ficus.iwr.uni-heidelberg.de [129.206.120.39]) by kenzo.iwr.uni-heidelberg.de (8.9.3/8.9.3) with ESMTP id PAA18243; Thu, 8 Mar 2001 15:39:11 +0100 Sender: matthias.ullmann@iwr.uni-heidelberg.de Message-ID: <3AA7998F.E0948C6D@iwr.uni-heidelberg.de> Date: Thu, 08 Mar 2001 15:39:11 +0100 From: Matthias Ullmann X-Mailer: Mozilla 4.76 [en] (X11; U; Linux 2.2.17-14 i686) X-Accept-Language: en MIME-Version: 1.0 To: "chemistry@ccl.net" Subject: pKa - Imidazolate Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, does anyone of you have a reference for the second pKa of imidazole, i.e. for the equilibrium between imidazole and imidazolate. I would also like to get a reference for this pKa and how it was measured. Thank you very much in advance. Matthias -- G. Matthias Ullmann IWR - Biocomputing University Heidelberg Im Neuenheimer Feld 368 69120 Heidelberg Germany Telephone: +49-6221-54-8806 Fax: +49-6221-54-8868 e-mail: Matthias.Ullmann@iwr.uni-heidelberg.de http://www.iwr.uni-heidelberg.de/groups/biocomp/ullmann From chemistry-request@server.ccl.net Thu Mar 8 03:40:27 2001 Received: from techunix.technion.ac.il (techunix.technion.ac.il [132.68.1.28]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f288eRw01223 for ; Thu, 8 Mar 2001 03:40:27 -0500 Received: from tx.technion.ac.il (unknown [132.68.86.138]) by techunix.technion.ac.il (Postfix) with ESMTP id 76D301542E; Thu, 8 Mar 2001 10:40:26 +0200 (IST) Sender: irena@techunix.technion.ac.il Message-ID: <3AA7A989.CF429B07@tx.technion.ac.il> Date: Thu, 08 Mar 2001 10:47:21 -0500 From: Irena Efremenko X-Mailer: Mozilla 4.75 [en] (X11; U; Linux 2.2.16-22smp i686) X-Accept-Language: en, ru MIME-Version: 1.0 To: Gerardo Andres Cisneros Cc: Alessandra Ricca , chemistry@ccl.net Subject: Re: CCL:RH kernel References: Content-Type: text/plain; charset=koi8-r Content-Transfer-Encoding: 7bit Gerardo Andres Cisneros wrote: > > Hello > > We have a similar problem, we've just built an 8 node PIII cluster running > RH6.2 (2.2.16-3 kernel) and I'm testing gaussian using Linda for this > cluster. > > However, if the calculation takes more than 1 hour, invariably, one of the > slave nodes will run out of memory because gaussian will fail to kill the > processes so there will be a good number of phantom processes on the nodes > just sitting there occupying memory. > > I would really appretiate if you could post a summary from any reply you > might get. > > Thanks in advance > > Andres > > -- > G. Andres Cisneros > Department of Chemistry > Duke University > andres@chem.duke.edu > I advice not to use kernel 2.2.16, it has too many bags. Try to upgrade to 2.2.17 now available. -- Dr. Irena Efremenko Wolfson Department of Chemical Engineering Technion - Israel Institute of Technology Haifa 32000, Israel Phone: 972-4-8293561 Fax: 972-4-8230476 From chemistry-request@server.ccl.net Thu Mar 8 09:35:13 2001 Received: from mum.mans.eun.eg (mum.mans.eun.eg [193.227.50.2]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f28EZBw03634 for ; Thu, 8 Mar 2001 09:35:11 -0500 Received: by mum.mans.eun.eg with Internet Mail Service (5.5.2650.21) id ; Thu, 8 Mar 2001 16:38:07 +0200 Message-ID: <4EF2E03A9B67D2119E2E0000F8053499427538@mum.mans.eun.eg> From: Tarek Mamoun El-Gogary To: CHEMISTRY@ccl.net Subject: Pople book Date: Thu, 8 Mar 2001 16:38:05 +0200 Dear CCLERS, Could any one there give me the full details of the Pople book: 'Modern Theoretical Chemistry' to write it as a reference in some presentation. Regards Dr Tarek M. El-Gogary From chemistry-request@server.ccl.net Thu Mar 8 16:17:32 2001 Received: from oc30.uni-paderborn.de (oc30.upb.de [131.234.240.90]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f28LHVw05584 for ; Thu, 8 Mar 2001 16:17:32 -0500 Received: from localhost (cpilger@localhost) by oc30.uni-paderborn.de (SGI-8.9.3/8.9.3) with ESMTP id XAA68093 for ; Thu, 8 Mar 2001 23:27:16 +0100 (CET) Date: Thu, 8 Mar 2001 23:27:15 +0100 From: Christian Pilger To: CHEMISTRY@ccl.net Subject: GRID/Golpe Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, are some people in this list doing QSAR with GRID/Golpe ? If so, maybe you can help me with the following problem: I used the binary GRID-kont file (directive LIST -2) and successfully converted it into a Golpe-dat file (Golpe 4.5). For couriosity, I generated the same GRID-kont file in ASCII fromat (directive LIST -1) and compared the output to the former generated dat-file. There are two things: 1. In the GRID-ASCII file, the descriptor values are given with a precision of 3 decimal places whereas in the Golpe-dat file there are 5 decimal places. Of course, this would make no difference, if the last two digits were 0, but they are not. The way, I understood the difference between the values -1 and -2 of the directive LIST from the GRID manual is only such, that in one case the output is binary, in the other it's ASCII. There is nothing mentioned about a difference in the precisions. 2. The order of the descriptors in the Golpe-dat file is different from that in the GRID-ASCII file. Is this due to some rearangement of the descriptor during the conversion in Golpe ? Regards, Christian ----------------------------------------------------------------- Dr. Christian Pilger Istituto di Strutturistica Chimica "Giordano Giacomello" C.N.R. - Sezione di Trieste Area Science Park - Basovizza Strada Statale 14 - Km. 163.5 I-34012 Trieste/Italy Tel.: +39+040+226881 Fax : +39+040+9221126 e-mail: cpilger@oc30.uni-paderborn.de -----------------------------------------------------------------