From chemistry-request@server.ccl.net Thu Jun 3 10:38:03 1999 Received: from calvin.pmmp.uic.edu (CALVIN.PMMP.UIC.EDU [128.248.34.93]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA19005 for ; Thu, 3 Jun 1999 10:38:03 -0400 Received: from calvin.pmmp.uic.edu (localhost [127.0.0.1]) by calvin.pmmp.uic.edu (980427.SGI.8.8.8/980728.SGI.AUTOCF) via ESMTP id JAA20049 for ; Thu, 3 Jun 1999 09:34:10 -0500 (CDT) Sender: dcm@calvin.pmmp.uic.edu Message-ID: <37569262.2F3CAF43@calvin.pmmp.uic.edu> Date: Thu, 03 Jun 1999 09:34:10 -0500 From: Debbie Mulhearn Organization: UIC, Center for Pharmaceutical Biotechnology X-Mailer: Mozilla 4.05C-SGI [en] (X11; I; IRIX 6.5 IP22) MIME-Version: 1.0 To: chemistry@ccl.net Subject: Delphi focussing runs.. Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello, Perhaps someone could help me. I'm trying to update some electrostatic calculations previously done, due to the availability of a higher resolution crystal structure, and a more recent version of Delphi for that matter. We are using Delphi 97.1 (via Insight II) to perform these calculations. Here's the problem, the focussing runs give results that are not even comparable to what one would expect or even in comparison to the values we already have with the previous crystal structure and previous version of Delphi. The Coulombic energies seem to be within reason, but the total energy and the corrected reaction field energies are not. Does anyone know of any standard calculations I might be able to run to check our version of Delphi? Also, any other suggestions as to what might be going wrong would be most helpful too. Thank You, Debbie Mulhearn, post-doc UIC, Center for Pharmaceutical Biotechnology dcm@calvin.pmmp.uic.edu From chemistry-request@server.ccl.net Wed Jun 2 16:02:14 1999 Received: from infowest.com (ns1.infowest.com [204.17.177.10]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA10130 for ; Wed, 2 Jun 1999 16:02:13 -0400 Received: from hdf-inc.com (yoda196.infowest.net [216.190.31.196]) by infowest.com (Postfix) with ESMTP id C1A6320F3F for ; Wed, 2 Jun 1999 13:57:30 -0600 (MDT) Message-ID: <37558C46.DAE237B2@hdf-inc.com> Date: Wed, 02 Jun 1999 13:55:50 -0600 From: Kamal Azzaoui Organization: Hamit-Darwin-Freesh, Inc. X-Mailer: Mozilla 4.5 [en] (Win95; I) X-Accept-Language: en MIME-Version: 1.0 To: ccl Subject: RSA vs MFA Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi Everyone, I am using Receptor Surface Analysis and Molecular Field Analysis available with the MSI software Cerius2 to derive 3D qsar. Does anybody try or heard about any comparison study of these two methods ? Thanks in advance for in help. Sincerely, Kamal -- Kamal Azzaoui, Ph. D. Hamit-Darwin-Freesh, Inc. Director, Computational Chemistry. 272 East center Street, Suite 202 Ivins, UT 84738 Ph: (435) 656-3954 Fax: (435) 634-1320 E-mail: kamal@hdf-inc.com Web: http://www.hdf-inc.com From chemistry-request@server.ccl.net Wed Jun 2 19:40:48 1999 Received: from email.guomai.sh.cn ([202.96.206.71]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id TAA11850 for ; Wed, 2 Jun 1999 19:40:46 -0400 Received: from guomai.sh.cn ([210.74.242.40]) by email.guomai.sh.cn (Sun Internet Mail Server sims.3.5.1999.01.13.19.49.p4) with ESMTP id <0FCQ009W3461V1@email.guomai.sh.cn> for CHEMISTRY@ccl.net; Thu, 3 Jun 1999 07:34:57 +0800 (CST) Date: Thu, 03 Jun 1999 07:35:07 +0800 From: Yubo Fan Subject: ZPE Calculation To: CHEMISTRY@ccl.net Message-id: <3755BFAB.B9C9B6AC@guomai.sh.cn> Organization: Fudan University MIME-version: 1.0 X-Mailer: Mozilla 4.5 [en] (Win98; I) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Accept-Language: en Dear CCLers, I have done some frequency calculations for certain reactions by G94. In the output files, I found some thermal analysis results. The most important items, I think, are listed below. Zero-point correction (Hartree/Particle) (ZPE) Thermal correction to Energy Thermal correction to Enthalpy Thermal correction to Gibbs Free Energy Zero-point vibrational energy (Kcal/Mol) (ZPVE) E (Thermal) Kcal/mol CV cal/mol-Kelvin S cal/mol-Kelvin I have read some articles on theoretical study. Gibbs Free Energy is not listed in most calculations. Many give ZPE results and others give ZPVE. I really don't understand what is that I must think of, ZPE or ZPVE. Please give me some help. References or Books are preferred. Thank you very much Y. Fan -- ============================================================= Yubo Fan Email: yubofan@guomai.sh.cn Organic Synthesis Lab The Department of Chemistry Fudan University Phone: 8621-65648139 No. 220 Handan Road Fax: 8621-65641740 Shanghai, 200433 P. R. China =============================================================