From chemistry-request@ccl.net Wed May 26 13:21:34 2004 Received: from mxout3.cac.washington.edu (mxout3.cac.washington.edu [140.142.32.166]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i4QILXi3028567 for ; Wed, 26 May 2004 13:21:34 -0500 Received: from smtp.washington.edu (smtp.washington.edu [140.142.33.9]) by mxout3.cac.washington.edu (8.12.11+UW04.02/8.12.11+UW04.03) with ESMTP id i4QIOchl024368 for ; Wed, 26 May 2004 11:24:39 -0700 Received: from gonaou (donald.chem.washington.edu [128.95.128.116]) by smtp.washington.edu (8.12.11+UW04.02/8.12.11+UW04.03) with SMTP id i4QIOcXD022562 (version=TLSv1/SSLv3 cipher=RC4-MD5 bits=128 verify=NOT) for ; Wed, 26 May 2004 11:24:38 -0700 Message-ID: <005e01c4434e$b4784ef0$74805f80@gonaou> From: "Carsten Detering" To: Subject: Dock5.1.1 +gbsa scoring Date: Wed, 26 May 2004 20:24:38 +0200 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1409 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1409 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 fellow CClers, I am having some trouble setting up a Dock5 run using the GBSA scoring. The calculation with chemgrid/grid went fine, but when I set up the docking, Dock5 dies right after/while reading the energy grid from grid.nrg. Dock4 has no problems using these grids. Did anybody encounter similar problems, and knows how to fix this? Thanks for helpful comments, Carsten -------------------------------------------- Carsten Detering, PhD University of Washington Department of Chemistry Seattle, WA 98195 Fon 206.543.5081 Fax 206.685.8665 From chemistry-request@ccl.net Wed May 26 19:26:11 2004 Received: from fujitsu1.fujitsu.com (fujitsu1.fujitsu.com [192.240.0.1]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i4R0Q9AI017442 for ; Wed, 26 May 2004 19:26:10 -0500 Received: from fujitsu1.fujitsu.com (localhost [127.0.0.1]) by fujitsu1.fujitsu.com (8.12.10/8.12.9) with ESMTP id i4R0TGLG003285 for ; Wed, 26 May 2004 17:29:16 -0700 (PDT) Received: from fnanic.fujitsu.com ([133.164.253.2]) by fujitsu1.fujitsu.com (8.12.10/8.12.9) with ESMTP id i4R0TBXv003223; Wed, 26 May 2004 17:29:11 -0700 (PDT) Received: from cachemai2.fnanic.fujitsu.com (localhost [127.0.0.1]) by fnanic.fujitsu.com (8.12.11/8.12.11) with ESMTP id i4R0T5xM001786; Wed, 26 May 2004 17:29:05 -0700 (PDT) Received: from daveg-lifebook.cachesoftware.com (localhost [127.0.0.1]) by cachemai2.fnanic.fujitsu.com (8.12.11/8.12.11) with ESMTP id i4R0bp8o010320; Wed, 26 May 2004 17:37:54 -0700 (PDT) Message-Id: <6.1.0.6.0.20040526171724.01c691f8@133.164.253.31> X-Sender: dgallagher@133.164.253.31 (Unverified) X-Mailer: QUALCOMM Windows Eudora Version 6.1.0.6 Date: Wed, 26 May 2004 17:28:14 -0700 To: "Forlani Roberto" From: David Gallagher Subject: CCL:Keto-enol tautomerism studies Cc: chemistry=at=ccl.net In-Reply-To: <3578F30C8DBF04489FA7E4E563407BB40C0061=at=VSPW2113.nikemresea rch.dc> References: <3578F30C8DBF04489FA7E4E563407BB40C0061=at=VSPW2113.nikemresearch.dc> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed X-Spam-Status: No, hits=3.0 required=7.5 tests=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 Hi Roberto, We have a few comparisons of heats of reaction, and activation energies for some simple keto-enol tautomerizations using AM1, PM3, PM5, and DFT-PW91. We have also modelled the complete reaction paths for some of these reactions. I would be happy to send you these unpublished results along with the files if they are of any use. Regards, David Gallagher, Fujitsu. At 02:10 AM 5/24/2004, Forlani Roberto wrote: >Dear CCLers, > > I'm looking for some general references about keto-enol > tautomerism studies with different semiempirical and/or ab initio methods > (... not sure about goodness of my keywords in article retrieval). I'm > particularly interested in methods comparison. > >I'll summarize all replies. > >Best regards, > >Roberto Forlani > > > >-= This is automatically added to each message by the mailing script =- >To send e-mail to subscribers of CCL put the string CCL: on your Subject: line >and send your message to: CHEMISTRY=at=ccl.net > >Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST=at=ccl.net >HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > >If your mail is bouncing from CCL.NET domain send it to the maintainer: >Jan Labanowski, jlabanow=at=nd.edu (read about it on CCL Home Page) >-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+