From chemistry-request@ccl.net Mon Feb 4 00:43:59 1991 Date: Sun, 3 Feb 91 23:56 EST From: "DOUGLAS A. SMITH" Subject: XDRAW via ftp To: chemistry@ccl.net Status: RO We have developed an X-window version of the program DRAW, originally written by Don Storch at the Seiler Research Labs. The X-window interface is useful, but somewhat crude. However, it should run on any X machine or terminal. There is also an Apollo GPR driver. We have also been told that the code can be easily modified to run on an HP 9000 - as soon as the details are available we will add this driver. If you want to get a copy of XDRAW via anonymous ftp, it is available at UTOLEDO.EDU, internet address 131.183.1.4. FTP in with username ANONYMOUS, password = your name. You will be in DUA6:[PUB]. Set your default directory to [.CHEMISTRY.XDRAW] - you may have to do this by two successive commands: cd chemistry, cd xdraw. (This is a VAX 6420 running VMS.) DIR will get you a list of all the files. There are 103 files, but I would not suggest that you get anything .BIN or .EXE, since these were compiled on other machines and probably are corrupt. Please use the code, and let me know how you like it or if there are any bugs, suggestions, etc. If you make any changes or modifications or additions, please send them to me so that I can incorporate them into future versions of the code. Douglas A. Smith Assistant Professor of Chemistry University of Toledo Toledo, OH 43606-3390 (419)537-2116 FAX0236@UOFT02.UTOLEDO.EDU --- From jkl@ccl.net Mon Feb 4 12:44:16 1991 Date: Mon, 04 Feb 91 12:30:47 EST From: jkl@ccl.net Subject: University of Florida MO School To: chemistry@ccl.net Status: RO I (jkl@ccl.net) forward the message from University of Florida: Dear Colleague: In your research, do many questions about molecular structure, spectra and reactivity arise? The Florida Quantum Theory Project offers the sixth 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 and electronic spectra of a molecule to identify it? What are the structures, spectra and energetics of a transient reaction intermediate? 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 essentials of molecular mechanics from Nigel Richards; semiempirical molecular orbital methods MINDO and AM1 and their organic chemistry applications from M.J.S. Dewar, spectroscopic INDO and CNDO from Michael Zerner; basis sets and 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 Textronix 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 add a computational capability that can provide results to complement the other aspects of research. If you are interested in attending our course, which will be held at the Univerisity of Florida from 5/5-5/11 of this year, send email to linsley@qtp.ufl.edu and the appropriate registration forms will be sent to you. We hope to be hearing from all of you soon. Rodney J. Bartlett Graduate Research Professor of Chemistry and Physics ---