From chemistry-request@server.ccl.net Mon Jul 2 00:58:06 2001 Received: from statchem.snu.ac.kr ([147.46.41.143]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f624vb514329 for ; Mon, 2 Jul 2001 00:57:49 -0400 Received: from ercc ([147.46.41.198]) by statchem.snu.ac.kr (8.9.3/8.9.3) with SMTP id OAA00788 for ; Mon, 2 Jul 2001 14:04:49 -0900 (ROT) Message-ID: <000d01c102b3$3ebd9d20$c6292e93@snu.ac.kr> From: "JinhyukLee" To: "ccl ccl" Subject: Parameter fitting program. Date: Mon, 2 Jul 2001 13:55:33 +0900 MIME-Version: 1.0 Content-Type: text/plain; charset="ks_c_5601-1987" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4133.2400 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from base64 to 8bit by server.ccl.net id f624w6514332 Hi CCLers Does anyone recommend the parameter fitting program? I know FITPAR(FIFA?) but can't find this at WWW. Thx in advance for ur help. ============================================================ Jinhyuk Lee Email: mack@statchem.snu.ac.kr School of Chemistry Tel: 82-2-879-2721 Seoul National University Seoul, Korea ============================================================ From chemistry-request@server.ccl.net Mon Jul 2 02:13:22 2001 Received: from physics.msuiit.edu.ph ([202.78.82.11]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f626Be515276 for ; Mon, 2 Jul 2001 02:12:18 -0400 Received: by physics.msuiit.edu.ph (Postfix, from userid 701) id ECC8E63130; Mon, 2 Jul 2001 13:39:52 +0800 (PHT) Received: from localhost (localhost [127.0.0.1]) by physics.msuiit.edu.ph (Postfix) with ESMTP id E09CC57A6B for ; Mon, 2 Jul 2001 13:39:52 +0800 (PHT) Date: Mon, 2 Jul 2001 13:39:52 +0800 (PHT) From: Arnold Alguno To: Subject: Aniline geometry Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all: Could anybody help me looking for the aniline geometry (experimental value)? aniline geometry could not be found in this site: http://www.unb.ca/chem/ajit/f_download.htm thanks! -- _________ Very truly yours, ARNOLD C. ALGUNO IITHEP, Department of Physics MSU-IIT, Iligan City Philippines alguno@physics.msuiit.edu.ph Fax: +63-63-221-4068 Mobile Phone No.:+63-919-427-8205 From chemistry-request@server.ccl.net Mon Jul 2 10:34:57 2001 Received: from postoffice.mail.cornell.edu ([132.236.56.7]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f62EYv506748 for ; Mon, 2 Jul 2001 10:34:57 -0400 Received: from cornell.edu (sweet1.foodsci.cornell.edu [132.236.147.65]) by postoffice.mail.cornell.edu (8.9.3/8.9.3) with ESMTP id KAA13986; Mon, 2 Jul 2001 10:34:57 -0400 (EDT) Sender: dwood@cornell.edu Message-ID: <3B4081D5.18CAB79B@cornell.edu> Date: Mon, 02 Jul 2001 10:14:45 -0400 From: "Dr. Richard L. Wood" X-Mailer: Mozilla 4.75C-SGI [en] (X11; I; IRIX 6.5 IP32) X-Accept-Language: en MIME-Version: 1.0 To: "chemistry@ccl.net" Subject: Re: CCL:Aniline geometry References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit I would think that a search in the compound (chemical substance) index of Chemical Abstracts would turn up something along these lines. Richard Arnold Alguno wrote: > Dear all: > > Could anybody help me looking for the aniline geometry (experimental > value)? aniline geometry could not be found in this site: > > http://www.unb.ca/chem/ajit/f_download.htm > > thanks! > -- Richard L. Wood, Ph. D. Physical/Computational Chemist Post-doctoral Associate Cornell University, Ithaca, NY 14853 From chemistry-request@server.ccl.net Mon Jul 2 18:03:19 2001 Received: from ks.uiuc.edu ([130.126.120.73]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f62M3J514695 for ; Mon, 2 Jul 2001 18:03:19 -0400 Received: from verdun.ks.uiuc.edu (verdun.ks.uiuc.edu [130.126.120.129]) by ks.uiuc.edu (8.11.2/8.11.2) with ESMTP id f62M3Ia22139 for ; Mon, 2 Jul 2001 17:03:19 -0500 (CDT) Received: from localhost (jim@localhost) by verdun.ks.uiuc.edu (8.9.3+Sun/8.9.1) with ESMTP id RAA06381 for ; Mon, 2 Jul 2001 17:03:18 -0500 (CDT) X-Authentication-Warning: verdun.ks.uiuc.edu: jim owned process doing -bs Date: Mon, 2 Jul 2001 17:03:18 -0500 (CDT) From: Jim Phillips To: chemistry@ccl.net Subject: NAMD 2.3b2 Release Announcement Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII +--------------------------------------------------------------------+ | | | NAMD 2.3b2 Release Announcement | | | +--------------------------------------------------------------------+ July 2, 2001 The Theoretical Biophysics Group at the University of Illinois is proud to announce the public release of a new version of NAMD, a parallel, object-oriented molecular dynamics code designed for high-performance simulation of large biomolecular systems. NAMD is distributed free of charge and includes source code. NAMD development is supported by the NIH National Center for Research Resources. NAMD 2.3b2 has several advantages over NAMD 2.2: - AMBER file compatibility (parm and coordinate input only). - The new psfgen tool for building PSF structure files. - Simpler to run on a single workstation. (No more rsh!) - New ports to the Compaq AlphaServer SC and Scyld Beowulf. - Improved serial performance, particularly with PME on Alpha. NAMD is available from http://www.ks.uiuc.edu/Research/namd/. For your convenience, NAMD has been ported to and will be installed on both the PSC TCS1 Alpha cluster and the NCSA Platinum Linux cluster. Please consider the performance advantages of running NAMD when you apply for time on these new resources. Benchmarks for your proposal are available at http://www.ks.uiuc.edu/Research/namd/performance.html The Theoretical Biophysics Group encourages NAMD users to be closely involved in the development process through reporting bugs, contributing fixes, periodical surveys and via other means. Questions or comments may be directed to namd@ks.uiuc.edu. We are eager to hear from you, and thank you for using our software! From chemistry-request@server.ccl.net Mon Jul 2 18:21:47 2001 Received: from chem.ufl.edu ([128.227.16.141]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f62MLk514983 for ; Mon, 2 Jul 2001 18:21:47 -0400 Received: from chem.ufl.edu (chem.ufl.edu [128.227.76.141]) by chem.ufl.edu (8.9.1/8.9.1/map) with ESMTP id SAA28841 for ; Mon, 2 Jul 2001 18:21:46 -0400 (EDT) Date: Mon, 2 Jul 2001 18:21:45 -0400 (EDT) From: "Xiang(Simon) Wang" To: CHEMISTRY@ccl.net Subject: REST in CHARMM Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers: I have a question about RESTARTing the dynamics in CHARMM. When using ISVFRQ and IUNWRI to save restart file at several points of the run, does CHARMM read (IUNREA) the last point by default during the next run? How to do if we want to resume from certain middle point? Thanks for the helps, Simon WANG From chemistry-request@server.ccl.net Mon Jul 2 19:01:01 2001 Received: from Vismail01.vistaar.com ([63.85.78.19]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f62N11515257 for ; Mon, 2 Jul 2001 19:01:01 -0400 Received: by Vismail01.vistaar.com with Internet Mail Service (5.5.2653.19) id ; Mon, 2 Jul 2001 19:00:55 -0400 Message-ID: <4BF010E087C08B4A98F710641D0C799C857120@Vismail01.vistaar.com> From: Doug Smith To: "'Arnold Alguno'" , chemistry@ccl.net Subject: RE: Aniline geometry Date: Mon, 2 Jul 2001 19:00:52 -0400 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-1" almost 10 years ago we published on this topic, and included a table of various experimental and computational results. While I am sure much more ab initio and DFT has been done, take a look at: Douglas A. Smith*, Charles W. Ulmer, 11, and Matthew J. Gilbert#, "Structural Studies of Aromatic Amines and the DNA Intercalating Compounds mAMSA and oAMSA. A Comparison of MNDO, AM I and PM3 to Experimental and Ab Initio Results," J Comput. Chem. 1992, 13, 640-650. > ___________________________________________ > Douglas A. Smith, Ph.D. > Director, Product Marketing > Row2 Technologies Inc. > 200 Lanidex Plaza > Parsippany, NJ 07054 > Phone: +1 973-581-6292 > Fax: +1 973-581-6312 > Mobile: +1 973-454-1853 > E-mail: dsmith@row2technologies.com > ___________________________________________ -----Original Message----- From: Arnold Alguno [mailto:alguno@physics.msuiit.edu.ph] Sent: Monday, July 02, 2001 1:40 AM To: chemistry@ccl.net Subject: CCL:Aniline geometry Dear all: Could anybody help me looking for the aniline geometry (experimental value)? aniline geometry could not be found in this site: http://www.unb.ca/chem/ajit/f_download.htm thanks! -- _________ Very truly yours, ARNOLD C. ALGUNO IITHEP, Department of Physics MSU-IIT, Iligan City Philippines alguno@physics.msuiit.edu.ph Fax: +63-63-221-4068 Mobile Phone No.:+63-919-427-8205 -= 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