From chemistry-request@ccl.net Wed Apr 3 16:10:33 1991 Date: Wed, 03 Apr 91 15:17:33 EST From: Shaun Black Subject: Biosym questions To: chemistry@ccl.net Status: R I have heard that a specific Biosym interest group (DIBUG: Discover Insight Biosym Interest Group) has been formed. Dr. Peter J. Shenkin (Department of Chemistry Barnard College (212)845-1418) is the list coordinator. You can join the list by sending E-mail to: dibug-request@avogadro.barnard.columbia.edu Posting is to: dibug@avogadro.barnard.columbia.edu Further information: shenkinb@avogadro.barnard.columbia.edu I hope this is helpful. =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= Shaun D. Black | Bitnet: black@ohstphrm.bitnet Ohio State University | Internet: black@ohstphrm.pharmacy.ohio-state.edu College of Pharmacy | Phone: (614) 292-3925 500 West 12th Avenue | FAX: (614) 292-2435 Columbus, OH 43210-1291 | :-) =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From chemistry-request@ccl.net Wed Apr 3 18:48:25 1991 Date: Wed, 3 Apr 91 10:47 EET From: POLLANEN@csc.fi To: chemistry@ccl.net Status: R Hello I am user of BIOSYM programs DISCOVER,MOLEDT,DMOL.. If you have used them in protein molecular modelling please respond to me to my mailbox pollanen@csc.fi about problems and how did you solve them and especially in building .inp file for DISCOVER run in Cray supercomputer for minimize bond energies of a molecule... Raimo Pollanen (M.S.) From chemistry-request@ccl.net Wed Apr 3 18:59:08 1991 Date: Wed, 3 Apr 91 18:19:37 EST From: es91@theory.TN.CORNELL.EDU (Electronic Structure) To: chemistry@ccl.net Subject: electronic structure conference Status: R Hi Linda, Pete suggested that I ask you if there are any corporations who may be interested in helping fund a conference that we are planning. So far we have $1000 from Corning and $10000 from the Navy. Cyrus ----------------------------------------------------------------------------- Announcing the 3rd Annual Workshop on RECENT DEVELOPMENTS IN ELECTRONIC STRUCTURE ALGORITHMS FORMAT of WORKSHOP The workshop emphasizes improvements in the methodology for performing electronic structure calculations. There will be about 25 oral presentations over 2.5 days. In addition any participant may present a poster during the scheduled poster sessions. Some of the topics being considered are: New Ideas in Pseudopotential Theory New ideas in Energy Density Functionals Self-Interaction Correction Response Functions in the Local Density Approximation LDA and Tight-Binding Molecular Dynamics Systems that Break Translational Symmetry Fermion Sign Problem in Quantum Monte Carlo Overcoming Critical Slowing Down ADDITIONAL ACTIVITIES There will be a reception on Friday evening, May 31, and a banquet Sunday, June 2 for all registered participants. ORGANIZATION Program Committee: Doug Allan (Corning,Ohio State) Roberto Car (Trieste) David Ceperley (Illinois) James Gubernatis (Los Alamos) Malvin Kalos (Cornell) Steven Louie (Berkeley) Richard Martin (Illinois) Michael Schluter (Bell Labs) Robert Sugar (Santa Barbara) Michael Teter (Corning Cyrus Umrigar (Cornell) David Vanderbilt (Rutgers) John Wilkins (Ohio State) Local Organizing Committee: Doug Allan Cyrus Umrigar LOCATION ACCOMODATION AND DATES The conference will be held on the campus of Cornell University, in the scenic finger-lakes region of New York state. Dates are from Saturday June 1 through noon Monday June 3, 1991. Contingent on the availability of funds, housing will be provided in one of the better Cornell University dormitories. This dormitory was selected for its large elegant lounges which are conducive to informal scientific discussion. Breakfasts and lunches are provided to permit additional informal discussions. Very limited funds may be available to help with travel. Airlines: Tompkins County airport, in Ithaca, is about 10 minutes from campus, and is serviced by US Air and Continental airlines. Syracuse and Binghamton are within a $1{1\over 2}$ hour drive from Ithaca. Registration: To register, respond by electronic mail to es91@theory.tn.cornell.edu or es91@crnlthry.bitnet Only if email is not an option respond to: Dr. Cyrus J. Umrigar Cornell Theory Center Cornell University Ithaca, NY 14853-3801 Include the following information: Name, address and phone number Will you attend? (yes/maybe) Preferred internet or bitnet mail address Poster title (if any) Special Dietary Needs? Will you stay in the dormitory? Type of housing: dormitory, hotel, friends Do you require help with travel funds? A second mailing containing additional information on the content of the workshop will only be sent to those who respond. From chemistry-request@ccl.net Wed Apr 3 20:03:59 1991 Date: Wed, 3 Apr 91 18:50:27 EST From: jle@stardent.com (Joe Leonard) Status: R I am interested in finding out what ab initio and semi-empirical QM codes are in use out there... While I know (or think I know) what are the "widely used" packages, I'm also interested in those that are either home grown or "underground". Naturally, there's an ulterior motive - I feel it's time to start thinking about coupling graphics to QM, and want to try to use AVS as the framework for doing so. Since there's only so many hours in the day (and I don't have any spare second-year grad students), I'm seeking guidance as to where the effort should go... If there are enought replies, I'll summarize for the net. My last posting re: AVS were a fair number of 'great, let me know when something's going on'... As I see it, there should be quite a bit going on by Christmas! Joe Leonard Computational Chemist Stardent Computer jle@Stardent.COM