From rvgloss@arcriba.bitnet Mon Mar 22 09:23:20 1993 Date: Mon, 22 Mar 93 9:31:02 ARG From: rvgloss@arcriba.bitnet Subject: "nato dft school " To: "chemistry%ccl.net" Message-Id: <9303221331.AA21020@criba.edu.ar> dear netters: is there anybody aware of a nato dft school to be held this year? i will be pleased with some information regarding this. thanks in advance dr. daniel glossman rvgloss@arcriba.bitnet From jkl@ccl.net Mon Mar 22 10:39:01 1993 From: Jan Labanowski Date: Mon, 22 Mar 1993 15:39:01 -0500 Message-Id: <199303222039.AA19338@krakow.ccl.net> To: chemistry@ccl.net Subject: Florida School on Applied MO Theory ========== The Florida School on Applied MO Theory ================ ========== May 2-9, 1993, Gainesville, Florida ================ Dear Colleague: In your research, do many questions about molecular structure, spectra and reactivity arise? The Florida Quantum Theory Project offers the eighth edition of their popular one-week short course which will help you to answer the following questions: What is the structure of a proposed novel compound? What is the activation barrier for a potential reaction mechanism? How can I predict where to look for the vibrational or electronic spectra of a molecule to identify it? What are the structures, spectra and energetics of transient reaction intermediates? How can I assess the effect of adding a substituent on the color of a dye molecule without synthesis? Can I inexpensively screen functional molecules like drug derivatives to identify the best prospects for success? How can computer graphics provide a new perspective on chemistry? How can I better understand and evaluate the quantum chemical analysis which accompanies more and more articles in the best chemical journals? If such questions are important to you, we invite you to attend our course on molecular orbital theory. The course is designed for scientists who are active researchers and recognize the potential for applying molecular orbital theory to molecules in order to provide information that is otherwise unavailable; and for managers, supervisors and research directors who may be interested in an overview of recent advances in computational quantum chemistry and how they may be employed to enhance the productivity of their research unit. We invite you to learn the current developments in empirical potentials >from Nigel Richards; semiempirical molecular orbital methods MINDO, AM1 and the new SAM1 and their organic chemistry applications from M.J.S. Dewar; spectroscopic CNDO and INDO from Michael Zerner; ab initio SCF theory from Yngve Ohrn; and correlated methods, many-body perturbation theory (MBPT; also known as MP) and coupled-cluster (CC) theory from Rod Bartlett; augmented with computer graphics by George Purvis of the Tektronix CAChe group. John Stanton coordinates the laboratory exercises. The staff's expertise spans the range from biomolecular applications, through organic chemistry, to the highest levels of ab initio methods. The course includes discussion of methods for the determination of energy "derivatives" and their application to locating minima and transition states on potential energy surfaces and to predictions of vibrational spectra. Applications are brought to life by employing a wide variety of graphics techniques to visualize the formation of chemical bonds, or the potentials that molecules exert upon each other. Computer applications in chemistry are becoming essential. This is an opportunity for your research group to enhance your computational capabilities to provide results to complement the other instrumental techniques at your disposal. Besides providing lecture material to assist you to select the right methods and to appreciate their limitations, the intent of this course is to provide "hands-on" experience with state-of-the-art computer programs executing on the project's computers through a special arrangement with Tektronix, Inc., CAChe workstations. To take advantage of inexpensive plane fares that include a Saturday night stay, the course is scheduled for semester break on the campus of the University of Florida, with arrival on Sunday, May 2, and recommended departure on Sunday, May 9, 1993. Lectures are presented in the morning and early afternoon, with computer lab sessions later in the afternoon. Optionally, the computers are also available to participants in the evenings and all day Saturday, May 8, for additional work on applications. We also devote time to hear about your research problems, and try to assist you in using theoretical methods to help solve them. Social events include a welcoming reception Sunday evening, and dinners Monday, Wednesday, and Friday, held at the best restaurants in the area. Tuition, including room, dinners, coffee, and detailed lecture notes are at an inclusive $1250 per person. Enrollment will be limited to 25 participants, housed in single rooms at the Reitz Union on campus. Spouses are invited to accompany a participant by payment of an additional $100 to cover the social affairs and room increment. Registration plus a check or purchase order payable to the University of Florida -- Research Foundation will be required before April 15, 1993, and should be sent directly to me at the Quantum Theory Project, University of Florida, Gainesville, FL 32611--2085. We hope that you or some of your colleagues will find our course to be of interest. If we can provide any further information, please call us. Sincerely, Rodney J. Bartlett Graduate Research Professor of Chemistry and Physics RJB/sl From tony@wucmd.wustl.edu Mon Mar 22 10:16:33 1993 Date: Mon, 22 Mar 93 16:16:33 -0600 From: tony@wucmd.wustl.edu (Tony Dueben) Message-Id: <9303222216.AA21595@wucmd> To: chemistry@ccl.net Subject: Cartesian -to- z-matrix conversion I hope that this isn't a FAQ, but I would like to convert a file containing a molecule's geometry in the form of cartesian coordinates to a z-matrix. (Specifically, I have a Sybyl .mol2 file for a polypeptide that is too big for the z-matrix converter that is already available in Sybyl.) Is there anyone on the bulletin board who would be willing to share his or her program with me to do this task? It does not matter to me whether I may need to modify your program if it had been written originally for files from another software system. As long as it takes a cartesian geometry and generates a z-matrix, I'll be grateful for your help. Anthony J. Duben Center for Molecular Design Washington University Campus Box 1099 One Brookings Drive St. Louis MO 63130-4899 314-935-4672 tony@wucmd.wustl.edu From DSMITH@uoft02.utoledo.edu Mon Mar 22 17:15:46 1993 Date: Mon, 22 Mar 1993 22:15:46 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: Looking for a few interested speakers To: chemistry@ccl.net, hyperchem@autodesk.com, mmodinfo@uoft02.utoledo.edu, Message-Id: <01GW4HUBZERM000QWO@UOFT02.UTOLEDO.EDU> A few weeks ago this call for papers appeared on the network. I am still looking for a few people to fill in the remaining slots in the program. The deadline is fast approaching, but can be stretched just a bit. If there are any interested parties out there, please get in touch with me right away (I will be in Denver from Thursday, 25 March through Wednesday, 31 March). Doug Douglas A. Smith Assistant Professor of Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu =========================================================================== Call for Papers: The Eighth Annual Scientific Computing & Automation Conference: The Summit For Scientific Computing October 11 to 13, 1993 at Hyatt Regency, Crystal City, VA, near Washington, D.C. The Scientific Computing & Automation Conference is an interdisciplinary conference which reports on the use of new computing and automation in the scientific and engineering workplace. This year the conference will focus on the effective use of computing and automation technology in the following applications areas: LIMS, Computational Chemistry and Molecular Modeling, Scientific Visualization, Data Acquisition and Analysis, Statistics and Design of Experiments, Industry Standards Development, Lab Automation, Robotics and Systems Integration. But presentation proposals in other application areas are also welcome. The deadline for one page presentation proposals is April 1. Presentations should be about the use of new technology rather than reporting specific results and should be crafted towards problem solving for an interdisciplinary audience. People from the academic, government and private sectors are invited to submit proposals. If you are interested in making a presentation about your use of computing and automation technology please contact: Douglas A. Smith Assistant Professor of Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu