From chemistry-request@server.ccl.net Sat May 10 04:52:56 2003 Received: from hkusua.hku.hk ([147.8.2.91]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h4A8qtt25705 for ; Sat, 10 May 2003 04:52:56 -0400 Received: from hkusua.hku.hk (localhost [127.0.0.1]) by hkusua.hku.hk (8.12.8p1/8.12.8/check_local5.4) with ESMTP id h4A8rksr008769 for ; Sat, 10 May 2003 16:53:46 +0800 (HKT) X-Spam-Filter: check_local@hkusua.hku.hk by digitalanswers.org Received: from localhost (h9807907@localhost) by hkusua.hku.hk (8.12.8p1/8.12.8/Submit) with ESMTP id h4A8rjMK008758 for ; Sat, 10 May 2003 16:53:45 +0800 (HKT) Date: Sat, 10 May 2003 16:53:44 +0800 (HKT) From: Wong Lai Ho X-Sender: h9807907@hkusua To: CHEMISTRY@ccl.net Subject: Database of thermodynamic properties of organic compounds Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-MailScanner: 0 Dear CCLers, I am seeking for databases reporting experimental data of gibbs free energy of organic molecules. Besides, the accuracy of the data is the major concern of my project. Do anyone know there exists some database reporting the gibbs free energy together with the accuracy of data(in terms of error bar)? Thanks a lot. Best Regards Larry From chemistry-request@server.ccl.net Fri May 9 13:59:04 2003 Received: from mailserver.tc.cornell.edu ([128.84.5.43]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h49Hx4t02379 for ; Fri, 9 May 2003 13:59:04 -0400 Received: from CLOWNFISH (clownfish.tc.cornell.edu [128.84.30.88]) by mailserver.tc.cornell.edu (Build 103 8.9.3p2/NT-8.9.3) with SMTP id NAA14999 for ; Fri, 09 May 2003 13:59:04 -0400 Message-ID: <010901c31654$ae346880$581e5480@tc.cornell.edu> From: "Jaroslaw Pillardy" To: References: <200305091522.h49FMbC1211595@ds10.itodys.jussieu.fr> Subject: New MOIL release (MOIL9) Date: Fri, 9 May 2003 13:59:04 -0400 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 6.00.2800.1158 X-MIMEOLE: Produced By Microsoft MimeOLE V6.00.2800.1165 New MOIL release (MOIL9) http://cbsu.tc.cornell.edu/software/moil MOIL is a molecular dynamics package that performs energy related calculations. In addition to the common applications of energy, minimization, dynamics, and free energy differences of biological molecules, MOIL has a number of unique features developed in the group of Ron Elber. Below we highlight a few of them - Long time dynamics algorithms - the stochastic difference equation. Our recent methodology to extend significantly the time scale of simulations. Serial and parallel code is now available in the sdel module. - Windows 2000 graphic user interface, cmoil graphic display program, and serial and parallel code for Windows clusters. The current version includes a graphic interface for Windows 2000 environment, and a molecular display program cmoil (Windows 2000 again) . - Locally Enhanced Sampling.Moil includes options to perform LES (Locally Enhanced Sampling) simulations. - The new code also includes implementation of the AMBER99 force field for proteins and DNA (in addition to AMBER/OPLS extended atom model) and a generalized Born model. Cheers, Jarek ------------------------------------------------------------------------ Jaroslaw Pillardy Cornell University - Cornell Theory Center 616 Rhodes Hall, Ithaca, NY 14853 e-mail: jp86@cornell.edu jarekp@tc.cornell.edu phone: (607)-254-6333 fax: (607)-254-8888 ------------------------------------------------------------------------ From chemistry-request@server.ccl.net Sat May 10 00:36:29 2003 Received: from [195.229.145.1] ([195.229.145.1]) by server.ccl.net (8.11.6/8.11.0) with SMTP id h4A4aRt10570 for ; Sat, 10 May 2003 00:36:28 -0400 Received: from no.name.available by [195.229.145.1] via smtpd (for server.ccl.net [192.153.40.39]) with SMTP; Sat, 10 May 2003 08:27:43 +0400 Received: from FSD1G1D (gwd1b1h.zu.ac.ae [10.10.0.23]) by macsmtp.zu.ac.ae (8.12.5/8.12.5) with ESMTP id h4A4Ln5k031546 for ; Sat, 10 May 2003 08:21:51 +0400 Received: from EMBADOMAIN-MTA by FSD1G1D with Novell_GroupWise; Sat, 10 May 2003 08:34:32 +0400 Message-Id: X-Mailer: Novell GroupWise Internet Agent 6.0 Date: Sat, 10 May 2003 08:33:58 +0400 From: "Iman Boukhobza" To: , Subject: Re: CCL:Cartesian convert to Z-matrix? Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Disposition: inline Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id h4A4aTt10571 Dear William Winmopac, vega are good in this regard and there are free version on the net Good luck with the conversion Iman >>> "William Wei" 05/07/03 11:57PM >>> Dear CCLers, Does anyone know a free software can convert Cartesian coordinates to Z-matrix? Thanks. Have a good day! William ------------------------- William Wei Faculty of Pharmacy 19 Russell Street Toronto, ON. M5S 2S2 Tel: 1-416-946-8469 Fax: 1-416-978-8511 Email: william@phm.utoronto.ca william.wei@utoronto.ca http://phm.utoronto.ca/~william -= This is automatically added to each message by mailing script =- CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net From chemistry-request@server.ccl.net Sat May 10 09:47:39 2003 Received: from exasp.biogeo.uw.edu.pl ([212.87.8.1]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h4ADlct29887 for ; Sat, 10 May 2003 09:47:39 -0400 Received: from localhost (localhost.localdomain [127.0.0.1]) by exasp.biogeo.uw.edu.pl (Postfix) with ESMTP id 3501015E84 for ; Sat, 10 May 2003 15:47:45 +0200 (CEST) Received: by exasp.biogeo.uw.edu.pl (Postfix, from userid 526) id 5EA4F15E7F; Sat, 10 May 2003 15:47:43 +0200 (CEST) Date: Sat, 10 May 2003 15:47:43 +0200 From: Grzegorz Bakalarski To: chemistry@ccl.net Subject: Re: CCL:AIM keyword in G03 Message-ID: <20030510134743.GA27001@exasp.biogeo.uw.edu.pl> References: <010301c31587$f338f3b0$da00000a@LAQUICOM02> Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline In-Reply-To: <010301c31587$f338f3b0$da00000a@LAQUICOM02> User-Agent: Mutt/1.4i X-Virus-Scanned: by AMaViS snapshot-20020300 On Thu, May 08, 2003 at 11:33:32AM -0600, Dr. Daniel Glossman-Mitnik wrote: > > Has the AIM keyword been released in G03 ? > It is possible to do an AIM charge analysis ? > -------------------------------------------------------------------------------- Hmm, good question... ! According to User's Reference I've got a week ago, there is no such keyword (or any trace in index). According to source code: dummy-links.F: Call GauErr('AIM not available.') ... but I can find parts of code similar to g98 routines doing AIM ... Maybe this is "under re-construction" at the moment???? GB