From chemistry-request@server.ccl.net Tue Dec 10 07:41:10 2002 Received: from mail.shcnc.ac.cn ([202.127.16.28]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gBACf9i16892 for ; Tue, 10 Dec 2002 07:41:10 -0500 Received: from DATA4 ([202.127.19.226]) by mail.shcnc.ac.cn (8.12.1/8.12.1) with SMTP id gBB3eRFe021781 for ; Tue, 10 Dec 2002 19:40:29 -0800 (PST) Message-ID: <006101c2a049$6e062b30$e2137fca@simm.ac.cn> Reply-To: "Mingyue Zheng" From: "Mingyue Zheng" To: Subject: ADME prediction Date: Tue, 10 Dec 2002 20:41:12 +0800 Organization: SIMM MIME-Version: 1.0 Content-Type: text/plain; charset="utf-8" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2720.3000 Disposition-Notification-To: "Mingyue Zheng" X-Mimeole: Produced By Microsoft MimeOLE V6.00.2600.0000 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from base64 to 8bit by server.ccl.net id gBACfAi16893 Dear all: I'm a beginner in the field of Drug Design,and my adviser want me to focus my study on the prediction of ADMET,But I feel the task is so daunting that I still have no idea of where to begin.You know,we just do not know the rules that determine ADME behaviour--we have little understanding of the relationship between a molecule,its physicochemical properties,and its fate in the body. I just wonder if there is anyone having the same interests.Could you possibly give me some rough guidance or tell me your own experiences?Any suggestions will be highly appreciated.Thanks in advance. Best regards and merry Christmas! ********************************************** Mingyue Zheng Drug Design & Discovery Center SIMM,China Acadmy of Science 294 Tai Yuan Road, Shanghai,200031 P.R.China Tel:021-64311833-507 E-Mail:myzheng@mail.shcnc.ac.cn ********************************************** From chemistry-request@server.ccl.net Tue Dec 10 11:43:07 2002 Received: from cornell.edu ([132.236.56.6]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gBAGh7i24150 for ; Tue, 10 Dec 2002 11:43:07 -0500 Received: from auto0.summerhill (syr-24-58-0-128.twcny.rr.com [24.58.0.128]) by cornell.edu (8.9.3/8.9.3) with ESMTP id LAA02572 for ; Tue, 10 Dec 2002 11:43:08 -0500 (EST) Subject: Restarting jobs in Gaussian98 From: Connie Chang To: chemistry@ccl.net Content-Type: text/plain Content-Transfer-Encoding: 7bit X-Mailer: Ximian Evolution 1.0.8 (1.0.8-10) Date: 10 Dec 2002 11:43:07 -0500 Message-Id: <1039538588.1634.2.camel@auto0.summerhill> Mime-Version: 1.0 Hello all --- I have two questions about Gaussian98 today I was hoping someone can help me with: 1) I was wondering if there was a way to restart a job that contains both the OPT and FREQ keywords from the checkpoint file. I know that to restart an OPT job, I need only to write OPT=restart, but my job also has the FREQ keyword. Could I write something like: Opt=restart Freq=restart ? 2) Is there a way to impose an electric field on a molecule with Gaussian? The molecule is not in solution, it is free-standing... Thank you, Connie From chemistry-request@server.ccl.net Tue Dec 10 11:37:40 2002 Received: from prdsmtpgw02.bio-rad.com ([198.211.153.52]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gBAGbUi24038 for ; Tue, 10 Dec 2002 11:37:33 -0500 Received: from prdnotes02.bio-rad.com (localhost [127.0.0.1]) by prdsmtpgw02.bio-rad.com (8.12.5/Sendmail 8.12.5) with ESMTP id gBAGbAbf009510 for ; Tue, 10 Dec 2002 08:37:18 -0800 (PST) From: owner-chemistry@ccl.net Received: from prdsmtpgw01.bio-rad.com ([198.211.153.29]) by prdnotes01.bio-rad.com (Lotus Domino Release 5.0.11) with SMTP id 2002121007103672:85815 ; Tue, 10 Dec 2002 07:10:36 -0800 Received: from server.ccl.net (localhost [127.0.0.1]) by prdsmtpgw01.bio-rad.com (Switch-2.2.1/Switch-2.0.1) with ESMTP id gBAFAK413231 for ; Tue, 10 Dec 2002 07:10:22 -0800 (PST) Received: (from root@localhost) by server.ccl.net (8.11.6/8.11.0) id gBAEWkS20673 for ccl5; Tue, 10 Dec 2002 09:32:46 -0500 Received: from mail.shcnc.ac.cn ([202.127.16.28]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gBACf9i16892 for ; Tue, 10 Dec 2002 07:41:10 -0500 Received: from DATA4 ([202.127.19.226]) by mail.shcnc.ac.cn (8.12.1/8.12.1) with SMTP id gBB3eRFe021781 for ; Tue, 10 Dec 2002 19:40:29 -0800 (PST) Subject: CCL:ADME prediction MIME-Version: 1.0 X-Priority: 3 (Normal) X-Mailer: Microsoft Outlook Express 6.00.2720.3000 Disposition-Notification-To: "Mingyue Zheng" X-MIMETrack: Itemize by SMTP Server on USMAILSRV02/Hercules/US/BIO-RAD(Release 5.0.11 |July 24, 2002) at 12/10/2002 07:10:36 AM, MIME-CD by CCMTA on hdcccgw01/BIO-RAD(Release 5.0.11 |July 24, 2002) at 12/10/2002 07:11:19 AM, MIME-CD complete at 12/10/2002 07:11:19 AM, Serialize by Router on USMAILSRV01/Hercules/US/BIO-RAD(Release 5.0.11 |July 24, 2002) at 12/10/2002 08:37:16 AM To: Message-ID: Sender: "Steven Swan" Date: Tue, 10 Dec 2002 08:37:10 -0800 Content-type: text/plain; charset=us-ascii Dear all: I'm a beginner in the field of Drug Design,and my adviser want me to focus my study on the prediction of ADMET,But I feel the task is so daunting that I still have no idea of where to begin.You know,we just do not know the rules that determine ADME behaviour--we have little understanding of the relationship between a molecule,its physicochemical properties,and its fate in the body. I just wonder if there is anyone having the same interests.Could you possibly give me some rough guidance or tell me your own experiences?Any suggestions will be highly appreciated.Thanks in advance. Best regards and merry Christmas! ********************************************** Mingyue Zheng Drug Design & Discovery Center SIMM,China Acadmy of Science 294 Tai Yuan Road, Shanghai,200031 P.R.China Tel:021-64311833-507 E-Mail:myzheng@mail.shcnc.ac.cn ********************************************** -= 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 Tue Dec 10 16:51:11 2002 Received: from ks.uiuc.edu ([130.126.120.73]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gBALpBi31319 for ; Tue, 10 Dec 2002 16:51:11 -0500 Received: from geneseo.ks.uiuc.edu (geneseo.ks.uiuc.edu [130.126.120.127]) by ks.uiuc.edu (8.11.2/8.11.2) with ESMTP id gBALpBB06074; Tue, 10 Dec 2002 15:51:11 -0600 (CST) Received: (from johns@localhost) by geneseo.ks.uiuc.edu (8.9.3+Sun/8.9.1) id PAA11466; Tue, 10 Dec 2002 15:48:23 -0600 (CST) Date: Tue, 10 Dec 2002 15:48:23 -0600 From: John Stone To: chemistry@ccl.net Subject: Announce: VMD 1.8 is available! Message-ID: <20021210154801.A11416@geneseo.ks.uiuc.edu> Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline User-Agent: Mutt/1.3.19i Dear CCL, We're happy to announce the release of VMD 1.8, an OpenGL-based molecular visualization package for MacOS X, Unix, and Windows. The new version includes a native OpenGL version for MacOS X, a new graphical user interface, plugin based file loading, Tcl and Python scripting, integrated psfgen structure building, and many other improvements. I've included links to the relevant web pages below. VMD Home Page: http://www.ks.uiuc.edu/Research/vmd/ VMD 1.8 Release Notes and README information: http://www.ks.uiuc.edu/Research/vmd/vmd-1.8/ VMD 1.8 download: http://www.ks.uiuc.edu/Development/Download/download.cgi Please feel free to contact us if you have questions about VMD. Thanks! John Stone vmd@ks.uiuc.edu -- NIH Resource for Macromolecular Modeling and Bioinformatics Beckman Institute for Advanced Science and Technology University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801 Email: johns@ks.uiuc.edu Phone: 217-244-3349 WWW: http://www.ks.uiuc.edu/~johns/ Fax: 217-244-6078 From chemistry-request@server.ccl.net Tue Dec 10 18:09:08 2002 Received: from mailrelay1.lanl.gov ([128.165.4.101]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gBAN97i32706 for ; Tue, 10 Dec 2002 18:09:07 -0500 Received: from swan.lanl.gov (localhost.localdomain [127.0.0.1]) by mailrelay1.lanl.gov (8.12.3/8.12.3/(ccn-5)) with ESMTP id gBAN979i015832 for ; Tue, 10 Dec 2002 16:09:08 -0700 Received: from heron.lanl.gov (heron.lanl.gov [128.165.96.39]) by swan.lanl.gov (8.12.1/8.12.1) with ESMTP id gBB07rFj003804 for ; Tue, 10 Dec 2002 17:07:53 -0700 Received: from localhost (tamulis@localhost) by heron.lanl.gov (8.12.1/8.12.1) with ESMTP id gBAG3iJA003707 for ; Tue, 10 Dec 2002 09:03:44 -0700 Date: Tue, 10 Dec 2002 09:03:44 -0700 (MST) From: "Temporary Guest Account;CNLS;7-1444;9999999" To: Subject: Formulae of Fermi Contact in G98 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, would you please to give me exact formulae how it is calculating Isotropic Fermi Contact Couplings constants in the G98 A.13.3 ? Maybe you can give me exact reference on article which was the origing writing codes of this part of G98? The best variant should be if you will send me pdf (ps) file of these formulae or this article. Enclosed please find part of my resulting file: Atom a.u. MegaHertz Gauss 10(-4) cm-1 6 N(14) 0.10574 34.16484 12.19087 11.39616 17 O(17) 0.06247 -37.87121 -13.51339 -12.63247 Thanks in advance. Regards, Arvydas Tamulis ******************************************************************* Arvydas Tamulis Temporal address until 28 February 2003: Los Alamos National Laboratory Center for Nonlinear Studies P.O. Box 1663, Mail Stop B258 Los Alamos, New Mexico 87545 Work Phone: (505) 667-7278 Fax: (505) 665-2659 e-mail: tamulis@cnls.lanl.gov ******************************************************************* From chemistry-request@server.ccl.net Tue Dec 10 23:26:09 2002 Received: from cornell.edu ([132.236.56.6]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id gBB4Q9i05459 for ; Tue, 10 Dec 2002 23:26:09 -0500 Received: from auto0.summerhill (syr-24-58-0-128.twcny.rr.com [24.58.0.128]) by cornell.edu (8.9.3/8.9.3) with ESMTP id XAA20787 for ; Tue, 10 Dec 2002 23:26:10 -0500 (EST) Subject: using the field keyword From: Connie Chang To: chemistry@ccl.net Content-Type: text/plain Content-Transfer-Encoding: 7bit X-Mailer: Ximian Evolution 1.0.8 (1.0.8-10) Date: 10 Dec 2002 23:26:14 -0500 Message-Id: <1039580775.4798.2.camel@auto0.summerhill> Mime-Version: 1.0 Hi -- Thanks for all of your replies to my previous question today... I was wondering if anyone knew if it is possible to do a geometry optimization with Gaussian98 in the presence of an electric field. The Gaussian website says that field can only be used in cnjunction with single point and force calculations... I was wondering if there was a way around this restriction on its use... Thanks again. Connie