From hillisch@imb-jena.de Tue Jun 10 03:48:00 1997 Received: from guiness.imb-jena.de for hillisch@imb-jena.de by www.ccl.net (8.8.3/950822.1) id CAA05509; Tue, 10 Jun 1997 02:50:45 -0400 (EDT) Received: (from hillisch@localhost) by guiness.imb-jena.de (950413.SGI.8.6.12/950213.SGI.AUTOCF/hsk) id IAA13042 for CHEMISTRY@www.ccl.net; Tue, 10 Jun 1997 08:52:07 +0200 From: "Alexander Hillisch" Message-Id: <9706100852.ZM13040@guiness.imb-jena.de> Date: Tue, 10 Jun 1997 08:52:07 -0600 In-Reply-To: "Paul D. Lyne" "CCL:CURVES" (Jun 9, 8:14pm) References: X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: CHEMISTRY@www.ccl.net Subject: Re: CCL:CURVES Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii On Jun 9, 8:14pm, Paul D. Lyne wrote: > Subject: CCL:CURVES > > Hi > > Could somebody please tell me where I can get a copy of the program CURVES > written by Lavery and Sklenar J. Biomol. Struct. & Dyn., 1988,6,63-91. > It analyses the structures of nucleic acid molecules. Hallo Paul, you can obtain the program directly from: Richard Lavery | Tel : +33 1 43 25 26 09 Laboratoire de Biochimie Theorique | Fax : +33 1 43 29 56 45 Institut de Biologie Physico-Chimique | 13, rue Pierre et Marie Curie | Email: richard@ibpc.fr 75005 Paris, France | Best regards Alex -- _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ Alexander Hillisch _/ _/ Institute of Molecular Biotechnology _/ _/ Department of Molecular Biology _/ _/ Beutenbergstrasse 11 Phone: +49-3641-65-6203 _/ _/ D-07745 Jena Fax: +49-3641-65-6210 _/ _/ GERMANY Email: hillisch@imb-jena.de _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ "And all this science I don't understand it's just my job five _/ _/ days a week..." _/ _/ Elton John - Rocket man _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ From nauss@beryllium.crs.uc.edu Tue Jun 10 08:48:07 1997 Received: from beryllium.crs.uc.edu for nauss@beryllium.crs.uc.edu by www.ccl.net (8.8.3/950822.1) id IAA06679; Tue, 10 Jun 1997 08:37:36 -0400 (EDT) Received: (from nauss@localhost) by beryllium.crs.uc.edu (8.8.5/8.8.5) id IAA12855; Tue, 10 Jun 1997 08:37:37 -0400 (EDT) From: nauss@beryllium.crs.uc.edu (Jeffrey L. Nauss) Message-Id: <9706100837.ZM12853@beryllium.crs.uc.edu> Date: Tue, 10 Jun 1997 08:37:36 -0400 In-Reply-To: "Paul D. Lyne" "CCL:CURVES" (Jun 9, 8:14pm) References: Organization: Dept. Chemistry, University of Cincinnati Reply-to: Jeffrey.Nauss@UC.Edu X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net, "Paul D. Lyne" Subject: Re: CCL:CURVES Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii On Jun 9, 8:14pm, Paul D. Lyne wrote: > Could somebody please tell me where I can get a copy of the program CURVES > written by Lavery and Sklenar J. Biomol. Struct. & Dyn., 1988,6,63-91. > It analyses the structures of nucleic acid molecules. I suggest instead of CURVES the program by Olson and Babcock published in: J. Biomol. Struct. & Dyn., 1993, vol 11, pages 597-628 J. Mol. Biol., 1994, vol 237, pages 98-124 J. Mol. Biol., 1994, vol 237, pages 125-156 I do not have Dr. Babcock's current address but Prof. Wilma Olson can be reached at olson@chemf.rutgers.edu. -- Jeffrey L. Nauss, PhD Telephone: 513-556-0148 Dir. Molec. Model. Serv. Fax: 513-556-9239 Department of Chemistry e-mail: Jeffrey.Nauss@UC.Edu University of Cincinnati URL http://www.che.uc.edu/~nauss From maiden@RedBrick.DCU.IE Tue Jun 10 08:53:48 1997 Received: from tolka.dcu.ie for maiden@RedBrick.DCU.IE by www.ccl.net (8.8.3/950822.1) id IAA06600; Tue, 10 Jun 1997 08:11:54 -0400 (EDT) Received: from Nurse.RedBrick.DCU.IE by tolka.dcu.ie; (5.65v3.2/1.1.8.2/14Feb96-0535PM) id AA04715; Tue, 10 Jun 1997 13:11:17 +0100 Received: from localhost (maiden@localhost) by RedBrick.DCU.IE (SomeMTA) with SMTP id MAA23561 for ; Tue, 10 Jun 1997 12:29:01 +0100 (BST) Organisation: DCU Networking Society X-Disclaimer: The DCUNS is not responsible for the content of this message X-Award: Most Improved Society 1996-7 Date: Tue, 10 Jun 1997 12:29:01 +0100 (BST) From: "Michael Nolan (WannaBe Quantum Chemist)" To: Computational Chemistry List Subject: Any (Pyrrolyl)Mn(CO)3 calculations. Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi CCL. I've got a question I would like to ask. Firstly some background. I finished my BSc. project work this week; bound and handed up my report this morning. It involved calculations on CpMn(CO)3, BzCr(CO)3 and, most importantly of all (Pyrrolyl)Mn(CO)3. The reason (Pyrrolyl)Mn(CO)3 is important is because my supervisor is running photochemical experiments on this complex. He believes that it will undergo ring slip, at short to medium wavelengths and at long wavelengths CO loss. So the idea of the calculations was to work out the MOs of this complex in order to perhaps predict the photochemical behaviour. WE also wanted to run calculations on CpMn(CO)3 and BzCr(CO)3; the photchemical behaviour of these is well known - exclusively CO loss. The question is, is this due to reducing the symmetry of the arene ring, from D5h to C2v?. Our strategy was to examine the composition of the virtual MOs - are they CO anti-bonding or Arene anti-bonding.We had no success in the calculations on the three complexes (I have a previous post detailing this). So we carried out a fragment analysis and allowed them to interact. We obtained MO diagrams that are similar to previous work, e.g. that of Hoffmann and co-workers from the late 1970s and early 1980s, M. B. Hall etc. We also obtained an MO diagram for (Pyrrolyl)Mn(CO)3. To my knowledge, this was the first calculation on this complex. I have predicted that it has a pyrrolyl anti-bonding orbital that lies at short to medium wavelength from the HOMO. Naturally I do not have any numbers What I would like to know is do there exist any recent calculations on any of these complexes, or has anyone done any work that was unpublished; in particular using MP, CI, CC, DFT etc - as I was only able to use RHF. This is in order that I may compare my (admittadly not-so-hot) results to previous work. Sorry for bothering you and thanking anyone in advance who replies. Der Kobold hat gesprochen ************************************************************************************* Michael Nolan (nearly BSc.;15 days to go)Dublin City University 41 Woodview Chemistry (Quantum) Lucan Co. Dublin IRELAND Tel: + 353 1 6283035 (home) Email: maiden@redbrick.dcu.ie **************************************************************************************** I'm a lumberjack and I'm OK...... I cut down trees I wear high heels suspenders and a bra I wish I was a girlie just like my dear papa Monty Python. From yubofan@guomai.sh.cn Tue Jun 10 10:48:10 1997 Received: from gm-email.guomai.sh.cn for yubofan@guomai.sh.cn by www.ccl.net (8.8.3/950822.1) id KAA07894; Tue, 10 Jun 1997 10:17:33 -0400 (EDT) Received: from ------ ([210.0.0.25]) by gm-email.guomai.sh.cn (8.8.5/8.8.5) with ESMTP id XAA06730 for ; Tue, 10 Jun 1997 23:14:05 +0800 Message-Id: <199706101514.XAA06730@gm-email.guomai.sh.cn> From: "·ΆΣύ²¨" To: Subject: How to visualize the output of G94W in PC? Date: Tue, 10 Jun 1997 22:04:20 +0800 X-MSMail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1161 MIME-Version: 1.0 Content-Type: text/plain Content-Transfer-Encoding: 7bit Hello, I have optimized some geometries of certain molecules by G94W in PCs. Is there a program which can convert the G94W outpur files to Alchemy or PDB format files? Thanx Y. FAN From neumann@chemie.hu-berlin.de Tue Jun 10 12:48:09 1997 Received: from lyapunov.chemie.hu-berlin.de for neumann@chemie.hu-berlin.de by www.ccl.net (8.8.3/950822.1) id MAA08861; Tue, 10 Jun 1997 12:39:58 -0400 (EDT) Received: by lyapunov.chemie.hu-berlin.de (950413.SGI.8.6.12/hub-chemie.cl-1.1) id SAA11579; Tue, 10 Jun 1997 18:42:22 -1500 From: "Dirk Neumann" Message-Id: <9706101842.ZM11577@lyapunov.chemie.hu-berlin.de> Date: Tue, 10 Jun 1997 18:42:19 +0000 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: G94 Linux with commercial F77 Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello, did somebody successfully compile Gaussian 94 under Linux (PentiumPro System) with a commercial F77 compiler (Absoft F77 or SNI F77)? Is there any performance enhancement compared with f2c/gcc ? Thanks, Dirk -- From lavelle@mbi.ucla.edu Tue Jun 10 16:48:06 1997 Received: from rho.ben2.ucla.edu for lavelle@mbi.ucla.edu by www.ccl.net (8.8.3/950822.1) id QAA10384; Tue, 10 Jun 1997 16:39:44 -0400 (EDT) Received: from ewald.mbi.ucla.edu (ewald.mbi.ucla.edu [128.97.39.21]) by rho.ben2.ucla.edu (8.8.5/8.8.5) with SMTP id NAA29654 for ; Tue, 10 Jun 1997 13:39:44 -0700 Received: from red5.mbi.ucla.edu by ewald.mbi.ucla.edu; (5.65/1.1.8.2/15May97-0203PM) id AA04786; Tue, 10 Jun 1997 13:39:43 -0700 Message-Id: <3.0.32.19970610133955.006febb4@mbi.ucla.edu> X-Sender: lavelle@mbi.ucla.edu X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Tue, 10 Jun 1997 13:39:55 -0700 To: chemistry@www.ccl.net From: Laurence Lavelle Subject: Where can I find MOLPAK? Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" I am trying to obtain a copy of MOLPAK. I don't know much about this program except that it can generate molecular packing as it occurs in the crystal lattice. Any assistance would be appreciated. Thanks Laurence Lavelle """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" Laurence Lavelle, Ph.D. University of California Los Angeles Laboratory of Structural Biology & Molecular Medicine Molecular Biology Institute Los Angeles, CA90095-1570, USA Email:LAVELLE@MBI.UCLA.EDU Phone:(310)206-8270 Fax:(310)825-0982 http://www.mbi.ucla.edu/people/lavelle/lavelle.html """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" From berryrj@ml.wpafb.af.mil Tue Jun 10 16:53:50 1997 Received: from nsrhost.ml.wpafb.af.mil for berryrj@ml.wpafb.af.mil by www.ccl.net (8.8.3/950822.1) id PAA10086; Tue, 10 Jun 1997 15:55:47 -0400 (EDT) Received: from ml.wpafb.af.mil (cliff.ml.wpafb.af.mil) by nsrhost.ml.wpafb.af.mil with SMTP (1.39.111.2/16.2) id AA077152372; Tue, 10 Jun 1997 15:52:52 -0400 Received: by ml.wpafb.af.mil; id AA15031; Tue, 10 Jun 1997 15:55:46 -0400 Alternate-Recipient: allowed Auto-Forwarded: prohibited Content-Return: allowed Disclose-Recipients: prohibited Conversion: allowed Importance: normal Priority: normal Sensitivity: Company-Confidential Subject: Symposium on Halon Replacements From: "Rajiv J. Berry MLBT CON" To: CHEMISTRY@www.ccl.net Cc: BERRYRJ@ml.wpafb.af.mil Message-Id: <970610155542.32565@cliff.ml.wpafb.af.mil.0> Date: Tue, 10 Jun 97 15:55:42 -0400 X-Mailer: MailWorks 2.0-1 The Center for Computational Modeling of Nonstructural Materials at Wright-Patterson Air Force Base, Dayton, Ohio will host the Third Symposium on Halon Replacements: Kinetic Modeling of Flame Suppression on 22-24 July 1997. The papers will focus on computation-based work on the kinetics of halon and halon alternatives, with experimental work included as necessary for validation of results. Papers will consist of invited and contributed papers. Attached below is a preliminary list of speakers/titles. Additional information and registration materials for this meeting can be obtained at http://msrc.wpafb.af.mil/msrc/PET/ASC/CCM/workshops/halon/halon.html or by e-mail from berryrj@ml.wpafb.af.mil LIST OF TALKS: Valeri Babushok, NIST Chemical Limits to Flame Inhibition: Effectiveness of Metallic Flame Suppressants Frederique Battin-Leclerc, University of Nancy, France Rajiv Berry, Air Force Research Lab Kinetics and Unusual Products of the Reactions of Oxygen Atoms with Alkyl Iodides Joseph Bozzelli, New Jersey Institute of Technology Reactions of Bromine Species Leading to Inhibition in H2 and CH4 Oxidation Donald Burgess, NIST The Use of BAC-MP4 Calculations in the Development of a Chemical Kinetic Mechanism for Fluorinated Hydrocarbons Guy-Marie Come, University of Nancy, France Peter Haaland, Huntington Research and Engineering Labile Bromine Fire Suppressants Paul Marshall, University of North Texas The Kinetics of Elementary Reactions of CF3Br and CF3I with H, OH, O and CH3 Radicals: Experiments, Ab Initio Calculations and Implications for Combustion Chemistry Andrew McIlroy, Sandia National Lab Kinetic Modeling of Hydrogen Combustion Suppression by CF3I George Petersson, Wesleyan University Complete Basis Set Reaction Rates Martin Schwartz, University of North Texas Rate Constant Predictions for Hydrogen Abstraction Reactions Joseph Durant, Sandia National Lab Karl Irikura, NIST Ab Initio Kinetics of the Thermal Dehydrohalogenation of Alkyl Iodides Marie-Therese Rayez, University of Bordeaux, France H. Bernhard Schlegel, Wayne State University Exploring Potential Energy Surfaces for Chemical Reactions Using Ab Initio Molecular Orbital Theory Thanh Nguyen Truong, University of Utah Predicting Kinetics, Dynamics and Mechanisms of Gas-Phase Polyatomic Reactions >from First Principles: Practical Ab Initio Direct Dynamics Methodology Phillip Westmoreland, University of Massachusetts Modeling Thermochemistry and Transition States for CF3CHFCF3 ============================================================ Rajiv Berry Center for Computational Modeling of Nonstructural Materials WL/MLBT, Bldg. 654 Air Force Research Laboratory Wright-Patterson AFB, OH 45433 ph: (937)255-2467 FAX: (937)255-9019 berryrj@ml.wpafb.af.mil ============================================================