From peha@sgiclu.chemie.uni-konstanz.de Fri Oct 24 06:32:40 1997 Received: from sg7.chemie.uni-konstanz.de for peha@sgiclu.chemie.uni-konstanz.de by www.ccl.net (8.8.3/950822.1) id GAA10576; Fri, 24 Oct 1997 06:23:50 -0400 (EDT) Received: from sgiclu.chemie.uni-konstanz.de (sg17.chemie.uni-konstanz.de [134.34.7.91]) by sg7.chemie.uni-konstanz.de (8.8.6/8.8.2) with SMTP id MAA00327 for <@sg7.chemie.uni-konstanz.de:chemistry@www.ccl.net>; Fri, 24 Oct 1997 12:24:26 +0200 (MDT) Received: by sgiclu.chemie.uni-konstanz.de (950413.SGI.8.6.12/940406.SGI) for chemistry@www.ccl.net id CAA16480; Tue, 28 Oct 1997 02:23:42 +0100 From: peha@sg17.chemie.uni-konstanz.de (Peter Happersberger) Message-Id: <9710280223.ZM16478@sg17.chemie.uni-konstanz.de> Date: Tue, 28 Oct 1997 02:23:40 +0100 In-Reply-To: "Nathan A. Baker" "CCL:Win95 Macromolecular Rendering?" (Oct 23, 8:29am) References: X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: Re: CCL:Win95 Macromolecular Rendering? Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi >Nathan Baker wrote >I was wondering if anyone knew of any programs >(besides RasMol) for rendering molecules with >large numbers (~10000) of atoms for Windows 95 >or NT. Thanks in advance! Look at: http://www.mol.biol.ethz.ch/wuthrich/software/molmol/ 'MolMol' is a nice tool for visualization of proteins. There are binaries for SGI, DEC, Linux ... and Win95! -- ------------------------------------------------------------------------ Peter Happersberger Ph.D. Student Faculty of Chemistry University of Konstanz Email: Peter.Happersberger@uni-konstanz.de URL: http://sg17.chemie.uni-konstanz.de/~peha/ Voicenet: ++49-(0)7531-88-3928 or Fax: ++49-(0)7531-88-3097 Papernet: AG Przybylski, P.O. Box M 732, 78457 Konstanz, Germany ------------------------------------------------------------------------- From salvat@host21.lctn.u-nancy.fr Fri Oct 24 12:32:44 1997 Received: from host21.lctn.u-nancy.fr for salvat@host21.lctn.u-nancy.fr by www.ccl.net (8.8.3/950822.1) id LAA12094; Fri, 24 Oct 1997 11:39:43 -0400 (EDT) From: Received: (from salvat@localhost) by host21.lctn.u-nancy.fr (AIX4.2/UCB 8.7/8.7) id RAA19406 for chemistry@www.ccl.net; Fri, 24 Oct 1997 17:33:26 +0200 (DFT) Date: Fri, 24 Oct 1997 17:33:26 +0200 (DFT) Message-Id: <199710241533.RAA19406@host21.lctn.u-nancy.fr> To: chemistry@www.ccl.net Subject: complexes of benzene with ethylene and formaldehyde Hello, I am looking for theoretical and/or experimental studies about complexes of benzene with ethylene and formaldehyde. Have you got any useful information? Thank you. LUIS SALVATELLA From davel@chmqst.demon.co.uk Fri Oct 24 16:32:48 1997 Received: from post.mail.demon.net for davel@chmqst.demon.co.uk by www.ccl.net (8.8.3/950822.1) id PAA12975; Fri, 24 Oct 1997 15:50:32 -0400 (EDT) Received: from chmqst.demon.co.uk ([158.152.83.101]) by post.mail.demon.net id aa2020792; 24 Oct 97 20:48 BST From: David Livingstone Organization: ChemQuest To: chemistry@www.ccl.net Date: Fri, 24 Oct 1997 09:42:15 +0100 Subject: Re: CCL:Drug design teaching materials? Reply-to: davel@chmqst.demon.co.uk Priority: normal X-mailer: Pegasus Mail for Windows (v2.54) Message-ID: <877722505.2020792.0@chmqst.demon.co.uk> > I'm going to be incharge of teaching drug design for undergraduates. > I would like yo know in some one can guide me in order to find some > simple exercices on the net or some practical book. > I have written a book which might help - "Data Analysis for Chemists: Applications to QSAR and chemical product design" Oxford University Press, 1995, ISBN 0 19 855728 0. I won't take up any more bandwidth here, e-mail me if you are interested and I can send you a table of contents and extracts from a couple of reviews. Dave. ------------------------------------------------------------------ D.J. Livingstone ChemQuest Cheyney House, 19-21 Cheyney St., Steeple Morden. Herts UK SG8 0LP Phone & Fax: +44 (0)1763 852569 e-mail davel@chmqst.demon.co.uk ------------------------------------------------------------------ From ramon@ce.ifisicam.unam.mx Fri Oct 24 22:32:49 1997 Received: from ce.ifisicam.unam.mx for ramon@ce.ifisicam.unam.mx by www.ccl.net (8.8.3/950822.1) id VAA13652; Fri, 24 Oct 1997 21:50:46 -0400 (EDT) Message-Id: <199710250150.VAA13652@www.ccl.net> Received: by ce.ifisicam.unam.mx (1.38.193.4/16.2) id AA28676; Fri, 24 Oct 1997 20:49:34 -0500 From: Ramon Garduno Subject: BIOSYM vib. freq. To: CHEMISTRY@www.ccl.net (CCL POST MSG) Date: Fri, 24 Oct 97 20:49:34 CDT Mailer: Elm [revision: 70.85] Hello fellows!, I need a prompt answer to the following. I am using DISCOVER, a part of the BIOSYM suite of programs (now own by MSI), and while running an MD run for a large protein molecule I am studying, I have the need of calculating the vibrational frecuencies for a large portion of this molecule. DISCOVER manual clearly states that the vibrational command in the DSL Standalone mode will only do its task for small molecules or small subsystems. As well, it says that part of the output will be funneled to a vibrational frecuencies and eigenvectors file (*.frq). Now, I wonder 1) if the file *.frq contains the information for all atoms in the molecule, or just part of it, 2) if the answer to (1) is "all atoms", where I can find a nice program to give the information I need?. If answer to (1) is "part of the molecule", how big is it?, because maybe I am knocking at the wrong door, and 3) Can any body hint where I can find papers that will illustrate me more in the subject of how to calculate vib. freq. from an MD run?. Much obliged, -- ____________________________________________________________________________ Dr. Ramon Garduno-Juarez Research Professor in Biophysics INSTITUTO DE FISICA | EMAIL: ramon@ce.ifisicam.unam.mx UNIVERSIDAD NAL. AUTONOMA DE MEXICO | rgard@redvax1.dgsca.unam.mx Laboratorio de Cuernavaca | VOICE: (5)6227749 ; (73)291749 Apdo. Postal 48-3 | (73)111611 & 175388 62251 Cuernavaca, Morelos | FAX: (5)6227775 MEXICO | (73)173077 ___________________________________ EOF _____________________________________