From chemistry-request@server.ccl.net Wed Aug 23 01:01:13 2000 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id BAA07978 for ; Wed, 23 Aug 2000 01:01:13 -0400 Received: from physics.msuiit.edu.ph (root@physics.msuiit.edu.ph [202.78.82.11]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id BAA20426 for ; Wed, 23 Aug 2000 01:00:37 -0400 (EDT) Received: from localhost (alguno@localhost) by physics.msuiit.edu.ph (8.9.3/8.9.3) with ESMTP id NAA14579 for ; Wed, 23 Aug 2000 13:00:09 +0800 Date: Wed, 23 Aug 2000 13:00:09 +0800 (PHT) From: Arnold Alguno X-Sender: alguno@physics To: chemistry@ccl.net Subject: Inquiry! Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters Greetings! I am a researchers in one of the universities here in the Philippines who is currently doing a study on the Molecular Dynamics of Organic semi-conductor specifically thiopehe doped with LiBF4, Li,and Cl. I have lots of questions also regarding my study and i know that the netters are very expert in this field, ao i could really assure that the netters can give me the answers.These are my questions: 1. In the structure of thiophene, is the dopant (LiBF4, Li and Cl) will attached to the beta site? 2. I am very intersted of the Band Gap of thiophene doped with these dopant, is it possible to do these in DFT or ab-initio? How to go about it? 3. What particular software should i used to perform the molecular dynamics of polythiophene doped with these dopants? Your answers to these questions will help a lot in my study. Finally, I am respectfully requesting the netters to please send me a copy of your paper concerning Polythiophene. Thank you and more power to you! P.S. please send your response to the email address below. ______ Very truly yours, ARNOLD C. ALGUNO IITHEP, Department of Physics MSU-IIT, Iligan City Philippines alguno@physics.msuiit.edu.ph From chemistry-request@server.ccl.net Wed Aug 23 06:48:16 2000 Received: from anchor-post-31.mail.demon.net (anchor-post-31.mail.demon.net [194.217.242.89]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA09814 for ; Wed, 23 Aug 2000 06:48:14 -0400 Received: from chmqst.demon.co.uk ([158.152.83.101] helo=norbert) by anchor-post-31.mail.demon.net with esmtp (Exim 2.12 #1) id 13RY4h-000AcP-0V for chemistry@www.ccl.net; Wed, 23 Aug 2000 11:48:03 +0100 From: "David Livingstone" Organization: ChemQuest To: chemistry@server.ccl.net Date: Wed, 23 Aug 2000 11:48:05 +0100 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: CCL:QSAR modern literature and software reviews. Reply-to: davel@chmqst.demon.co.uk Message-ID: <39A3B9F5.15894.23F5343@localhost> X-Confirm-Reading-To: davel@chmqst.demon.co.uk X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail for Win32 (v3.12c) Iraj Daizadeh wrote: > I am in search of modern (< 2 year) reviews of the > state of QSAR and related topics...any suggestions > would be most appreciated -- including the most > active groups in the field. Also, software would be > most > appreicated both freeware and commercial. I will > summarize... There was a request in January of this year from Roberta Susnow, which attracted 5 replies. She summarised it in February (3rd) so you should be able to get it from the CCL archive. Later (April) there were some postings about software. I hope this helps, Dave. ------------------------------------------------------------------ D.J. Livingstone ChemQuest Delamere House, 1 Royal Crescent, Sandown. Isle of Wight UK PO36 8LZ Phone & Fax: +44 (0)1983 401793 e-mail davel@chmqst.demon.co.uk http://www.chmqst.demon.co.uk ------------------------------------------------------------------ From chemistry-request@server.ccl.net Wed Aug 23 08:29:36 2000 Received: from dcmail1.dowcorning.com (dcmail1.dowcorning.com [208.154.221.50]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA10645 for ; Wed, 23 Aug 2000 08:29:35 -0400 From: peter.qian@dowcorning.com Received: from dcmailfw.dowcornusa.com (unverified) by dcmail1.dowcorning.com (Content Technologies SMTPRS 4.1.5) with ESMTP id for ; Wed, 23 Aug 2000 08:28:09 -0400 Received: from corpnt83.dowcornusa.com (unverified) by dcmailfw.dowcornusa.com (Content Technologies SMTPRS 4.1.5) with ESMTP id for ; Wed, 23 Aug 2000 08:28:19 -0400 Received: by smtp.dowcornusa.com with Internet Mail Service (5.5.2650.21) id ; Wed, 23 Aug 2000 08:29:24 -0400 Message-ID: To: chemistry@ccl.net Subject: Information on software and publications on thermal and electrica l conductivity modeling Date: Wed, 23 Aug 2000 08:29:19 -0400 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-Type: text/plain; charset="iso-8859-1" > Dear CCL members: I appreciate if any one can kindly send me information > regarding software and/or publications on modeling thermal conductivities > and electrical conductivities of polymeric materials. If you know some > one who is doing modeling in this area, I appreciate if you can send > his/her contact information to me or get this person to contact with me. > Thanks in advance. Peter Qian Dow Corning Corporation * Voice: (517)496-6938 Interface Expertise Center, CO41D1 * Fax: (517)496-5121 Midland, MI 48686 * e-mail: peter.qian@dowcorning.com * http://www.dowcorning.com/ From chemistry-request@server.ccl.net Wed Aug 23 09:18:05 2000 Received: from libra.cus.cam.ac.uk (cusexim@libra.cus.cam.ac.uk [131.111.8.19]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA10888 for ; Wed, 23 Aug 2000 09:18:04 -0400 Received: from rlm1003 (helo=localhost) by libra.cus.cam.ac.uk with local-smtp (Exim 3.16 #3) id 13RaPa-0005HQ-00 for chemistry@www.ccl.net; Wed, 23 Aug 2000 14:17:46 +0100 Date: Wed, 23 Aug 2000 14:17:46 +0100 (BST) From: Ricardo Mancera To: chemistry@server.ccl.net Subject: CCL: THF potentials Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, Does anybody have any references, pointers, suggestions, experience, etc. on intermolecular potentials for liquid tetrahydrofuran (THF) for MD/MC simulations? As far as I can see, AMBER (Kollman), OPLS (Jorgensen) and CVFF could be used. Are there any other potentials out there, maybe specifically designed for calculating thermodynamic/structural properties of liquid THF? Thanks in advance for your help. Ricardo. ******************************* Ricardo L. Mancera, M.A., Ph.D. Research Fellow Wolfson College Cambridge CB3 9BB United Kingdom Tel: +44 (1223) 331983 Fax: +44 (1223) 331740 E-mail: rlm1003@cam.ac.uk From chemistry-request@server.ccl.net Wed Aug 23 22:16:13 2000 Received: from cpc.pp.molsci.csiro.au (firewall-user@cpc.molsci.csiro.au [138.194.241.18]) by server.ccl.net (8.8.7/8.8.7) with SMTP id WAA13785 for ; Wed, 23 Aug 2000 22:16:10 -0400 Received: by cpc.pp.molsci.csiro.au; id MAA28487; Thu, 24 Aug 2000 12:07:54 +1000 Received: from tigger.pp.molsci.csiro.au(138.194.245.49) by cpc.pp.molsci.csiro.au via smap (V4.2) id xma028481; Thu, 24 Aug 00 12:07:23 +1000 Received: from localhost (bra369@localhost) by tigger.pp.molsci.csiro.au (8.9.3/8.9.3) with SMTP id MAA20616 for ; Thu, 24 Aug 2000 12:15:36 +1000 (EST) Date: Thu, 24 Aug 2000 12:15:36 +1000 (EST) From: Kim Branson To: chemistry@ccl.net Subject: compiling grid for linux In-Reply-To: <399D28F2.526ADF20@hms.harvard.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all, just wondering if anyone has managed to compile grid on a linux box. I'm running red hat 6.2, with the aim of getting dock4.0 to run on it. At the moment i haven't managed to get grid to run properly. has anyone else had sucess or tried this? Kim Branson ______________________________________________________________________ Mr Kim Branson Phd Student Biomolecular Research Institute 343 Royal Parade, Melbourne Victoria Ph 61 03 9662 7300 Email kim.branson@bioresi.com.au ______________________________________________________________________ On Fri, 18 Aug 2000, Jeremy Jenkins wrote: > Dear AutoDock users: > > Is it possible to dock a virtual chemical library in .sdf format or any > other format using AutoDock? Has anyone done it and are there > references? > Incidentally, a dumb question: why are binding free energies so > high in docking scores compared to protein-protein delta Gs? > > Jeremy Jenkins > Research Fellow > Harvard Medical School > jeremy_jenkins@hms.harvard.edu > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > >