From Jacques-Antoine.DURET@ujf-grenoble.fr Tue Oct 17 10:11:39 1995 Received: from ujf-iab.ujf-grenoble.fr for Jacques-Antoine.DURET@ujf-grenoble.fr by www.ccl.net (8.6.10/950822.1) id KAA23482; Tue, 17 Oct 1995 10:08:29 -0400 Received: from ujf.ujf-grenoble.fr (ujf.ujf-grenoble.fr [193.54.232.33]) by ujf-iab.ujf-grenoble.fr (8.6.10/8.6.9) with ESMTP id PAA28000 for <@ujf-iab.ujf-grenoble.fr:CHEMISTRY@www.ccl.net>; Tue, 17 Oct 1995 15:07:33 +0100 Received: from fischer (fischer.ujf-grenoble.fr [152.77.206.4]) by ujf.ujf-grenoble.fr (8.6.11/8.6.9) with ESMTP id PAA10194 for <@ujf-iab.ujf-grenoble.fr:CHEMISTRY@www.ccl.net>; Tue, 17 Oct 1995 15:07:31 +0100 Received: by fischer (940816.SGI.8.6.9/940406.SGI.AUTO) for CHEMISTRY@www.ccl.net id OAA04898; Tue, 17 Oct 1995 14:57:52 -0700 Date: Tue, 17 Oct 1995 14:57:52 -0700 From: Jacques-Antoine.DURET@ujf-grenoble.fr (Jacques-Antoine DURET) Message-Id: <199510172157.OAA04898@fischer> To: CHEMISTRY@www.ccl.net Subject: Looking for Inforamtion about Sculpt 1.5 Dear netters, I recently download the trial version of Sculpt. As it is a limited version, I can not work on large proteins, and we want to use it for docking small molecules into enzyme active site. Does anyone is using it for the same purpose and what does he think about this program ? thanks in advance Jacques-Antoine DURET +---------------------------------------+-------------------------------------+ Jacques-Antoine DURET | Phone : (33) 76 04 10 00 Groupe de Pharmacochimie Moleculaire | Email : duret@ujf-grenoble.fr Faculte de Pharmacie | Fax : (33) 76 41 85 71 5 Avenue de Verdun | 38243 Meylan CEDEX | FRANCE | +---------------------------------------+-------------------------------------+ From owner-chemistry@ccl.net Tue Oct 17 10:26:39 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id KAA23879; Tue, 17 Oct 1995 10:25:15 -0400 Received: from utarlg.uta.edu for B314U09@UTARLG.UTA.EDU by bedrock.ccl.net (8.6.10/950822.1) id KAA13494; Tue, 17 Oct 1995 10:25:13 -0400 From: Received: from UTARLG.UTA.EDU by UTARLG.UTA.EDU (PMDF V5.0-4 #8453) id <01HWJIMQYGS09OHNP6@UTARLG.UTA.EDU> for chemistry@ccl.net; Tue, 17 Oct 1995 09:25:11 -0500 (CDT) Date: Tue, 17 Oct 1995 09:23:25 -0500 (CDT) Subject: thank you To: chemistry@ccl.net Message-id: <01HWJINDID429OHNP6@UTARLG.UTA.EDU> MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear netters, thank you everyone who answered my quetion about the error message in G92. All the answers agreed that we had a disk problem. Many thanks to all who helped. Sincerely: Agnes Derecskei Dept. of Chemistry and Biochemistry The University of Texas at Arlinton Arlington, TX From owner-chemistry@ccl.net Tue Oct 17 11:11:39 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id LAA25140; Tue, 17 Oct 1995 11:03:54 -0400 Received: from uu.psi.com for srel!srel.edu!teppen@uu.psi.com by bedrock.ccl.net (8.6.10/950822.1) id LAA13955; Tue, 17 Oct 1995 11:03:50 -0400 Received: from srel.UUCP by uu.psi.com (5.65b/4.0.061193-PSI/PSINet) via UUCP; id AA05720 for ; Tue, 17 Oct 95 10:30:22 -0400 Received: by srel.edu (DECUS UUCP ///1.3-1/2.5/); Tue, 17 Oct 95 10:31:40 EST Date: Tue, 17 Oct 95 10:31:40 EST Message-Id: <00998004356B9D80.20400789@srel.edu> From: "Brian J. Teppen" Subject: RE: CCL:The Symmetric Group in Quantum Chemistry To: chemistry@ccl.net X-Vms-Mail-To: UUCP%"chemistry@ccl.net" X-Vms-Mail-Cc: teppen Gentle readers: I must respectfully contradict Dr. Ruben Pauncz's assertion that his new book is "the first book which gives a systematic treatment of the subject" of the symmetric group in quantum chemistry. I have no doubts about the quality of his offering, but I just want to set the record straighter. In 1993 or '94 Dr. William G. Harter's book "Principles of symmetry, dynamics, and spectroscopy," was published by Wiley. I don't have a copy handy, but it was 500+ pages for ~$100. This book not only provides a systematic treatment of the symmetric and unitary groups in quantum chemistry and spectroscopy, but it does so within a broader context of group theory and its applicability to quantum mechanics, molecular structure, and spectroscopy. I am in no way affiliated with Dr. Harter or Wiley, I simply have read this book and enjoyed its approach. The book was developed from notes to several physics classes taught by Dr. Harter, so it has an heuristic and applied approach. The principles embodied in this book allowed Dr. Harter to predict the rotovibrational spectrum of buckminsterfullerene before it was ever discovered, a prediction that greatly aided in the confirmation of the new structure. I am sure that I cannot do it justice, but the book takes a projection operator approach to matrix quantum mechanics. The theory and applications for representations of abelian groups, non-abelian groups, higher finite symmetry groups, continuous rotation groups, the unitary and permutation groups (with Young tableaux treatment) are all given chapters. Many applications are expanded on molecular spectra, the band theory of solids falls out, coupling of states and selection rules are examined, eigenvectors for coherent wavepacket propagation are derived, and high-quantum-number rotovibrational dynamics of some interesting systems are explored. Thanks to our listowner for this very nice forum! Brian J. Teppen teppen@srel.edu Advanced Analytical Center for Environmental Sciences Savannah River Ecology Laboratory University of Georgia Drawer E Aiken, SC 29802 phone:803-725-3981 fax:803-725-3309 From mark_hanning-lee@qmail2.aero.org Tue Oct 17 11:56:40 1995 Received: from aero.org for mark_hanning-lee@qmail2.aero.org by www.ccl.net (8.6.10/950822.1) id LAA26384; Tue, 17 Oct 1995 11:54:52 -0400 Received: from qmail2.aero.org ([130.221.132.47]) by aero.org with SMTP id <111115-2>; Tue, 17 Oct 1995 08:54:04 -0700 Message-ID: Date: Tue, 17 Oct 1995 09:56:01 -0700 From: "Mark Hanning-Lee" Subject: Franck-Condon factors? To: "Cheminfo list" , "Compchem List" X-Mailer: Mail*Link SMTP-QM 3.0.2 Where could I find a program to calculate Franck-Condon factors for an electronic spectrum? Any software with some of the following features would be welcome. The program would read the energy of the vibrationless transition (0-0). For each vibrational mode, it would also read the vibrational frequencies and reduced masses in the upper and lower electronic states, and the normal coordinate displacement between them. It would then use harmonic (or suitable anharmonic) oscillator functions to calculate the transition functions for the 0-0, 1-0, 2-0, ... bands and weight them by E**4 (for emission) or E (for absorption). As a real bonus, it would also convolute this "stick" spectrum with a Gaussian, Voigt, or Lorentzian profile of specified linewidth, and print a simulated spectrum. (Would non-linear parameter fitting be too much to ask for? The calculated spectrum would be normalized by the area under the experimental spectrum.) I looked at Jandel's PeakFit, which can fit data to a series of overlapping peaks, but seemed unable to handle the complex Franck-Condon relationships between peak intensities, e.g. 0-0: 1-0 = 1: exp(-x**2/2). I also looked at the Level program by Robert LeRoy, leroy@uwaterloo.ca. This seemed most impressive but perhaps more than I needed. LeRoy mentioned programs from the Zare group; are any of those available? Any help would be most welcome ... Thanks, Mark Dr. Mark A. Hanning-Lee | Tel: (310) 336 2835 The Aerospace Corporation | FAX: (310) 336 7680 PO Box 92957, M5-754 | Los Angeles CA 90009-2957 | Email: mark_hanning-lee@qmail2.aero.org USA From aubein01@asnc90.asc.edu Tue Oct 17 12:56:41 1995 Received: from asnmail.asc.edu for aubein01@asnc90.asc.edu by www.ccl.net (8.6.10/950822.1) id MAA27518; Tue, 17 Oct 1995 12:45:00 -0400 Received: from asnc90.asc.edu by asnmail.asc.edu (AIX 3.2/UCB 5.64/4.03) id AA50155; Tue, 17 Oct 1995 11:47:57 -0500 Received: by asnc90.asc.edu Date: Tue, 17 Oct 95 11:41:29 -0500 From: "E. Irene Newhouse" Message-Id: <9510171641.AA30726@asnc90.asc.edu> To: chemistry@www.ccl.net Subject: CCL:G94: relaxed potential scan Would someone please send me a copy of an input file that successfully uses the relaxed potential scan feature of Gaussian 94? I can't seem to find an example in the tests file, & my interpretation of the directions is unsuccessful. Thanks! Irene Newhouse From boyle@iqm.unicamp.br Tue Oct 17 13:11:42 1995 Received: from pisco.iqm.unicamp.br for boyle@iqm.unicamp.br by www.ccl.net (8.6.10/950822.1) id NAA27949; Tue, 17 Oct 1995 13:04:55 -0400 Received: (boyle@localhost) by pisco.iqm.unicamp.br (8.6.10/8.3) id PAA22477; Tue, 17 Oct 1995 15:01:55 -0200 From: Aidan Boyle Message-Id: <199510171701.PAA22477@pisco.iqm.unicamp.br> Subject: CCL: M G Diphenylamine or derivatives To: Chemistry@www.ccl.net Date: Tue, 17 Oct 1995 15:01:55 -0200 (GRNLNDDT) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 236 Hello, Anyone out there doing any semi-empirical or ab-initio calculations on diphenylamine or its derivatives, or indeed any similar type of amines ? Aida Boyle. Inst. de Quimica UNICAMP, Brazil. Replies to : boyle@iqm.unicamp.br From boyle@iqm.unicamp.br Tue Oct 17 13:12:42 1995 Received: from pisco.iqm.unicamp.br for boyle@iqm.unicamp.br by www.ccl.net (8.6.10/950822.1) id NAA27854; Tue, 17 Oct 1995 13:01:43 -0400 Received: (boyle@localhost) by pisco.iqm.unicamp.br (8.6.10/8.3) id OAA19909; Tue, 17 Oct 1995 14:58:35 -0200 From: Aidan Boyle Message-Id: <199510171658.OAA19909@pisco.iqm.unicamp.br> Subject: CCL:Dihedral using least squares To: Chemistry@www.ccl.net Date: Tue, 17 Oct 1995 14:58:35 -0200 (GRNLNDDT) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 305 Dear netters, Does anyone have a program or routine to fit a best plane to a group of atoms in order to calculate dihedral angles between two different groups of atoms eg dihedral angle between the phenyls in diphenylamine. Aidan Boyle Inst. De Quimica UNICAMP Brazil. Replies to: boyle@iqm.unicamp.br