From chemistry-request@ccl.net Fri Aug 9 12:56:56 1991 Date: Fri, 9 Aug 91 12:47:43 -0400 From: zheng@retina.chem.psu.edu (Ya-Jun Zheng) Status: RO I need information on the following questions: 1. Is there AMBER parameters for Mn in the literature? 2. What kind of ab initio basis set is available for Re, Mn, Ni, and Fe? Thanks in advance! Ya-Jun Zheng From chemistry-request@ccl.net Fri Aug 9 15:04:15 1991 Date: Fri, 9 Aug 91 14:51:08 EDT From: casida@ctheo.umontreal.ca (mark casida) To: chemistry@ccl.net Status: R Mark E. Casida Department of Chemistry University of Montreal C.P. 6128, Branch A Montreal, Quebec H3C 3J7 Canada tel.: (514) 343-6111 ext. 3901 e-mail: casida@ctheo.umontreal.ca fax: (514) 343-7586 9 August 1991 I would be interested in the opinions of anyone with experience with Unix batch schedulers and accounting systems. We are seeking a good, but hopefully not too expensive, scheduler and accounting system for our FPS 521. Systems presently under consideration are NQS and AIM, but we are open to other suggestions. Certainly any shared experience is welcome and could be useful. Please reply to any of the addresses above. ... Mark From chemistry-request@ccl.net Fri Aug 9 17:49:15 1991 From: jgolab@ncsa.uiuc.edu (Joseph Golab -Apps) Date: Fri, 9 Aug 1991 16:40:31 CDT To: chemistry@ccl.net Subject: Polymer Conference Status: R The National Center for Supercomputing Applications (NCSA) at the University of Illinois at Urbana-Champaign will host a conference on Polymer Modeling with High Performance Computers September 25 - 28, 1991 at the Beckman Institute for Advanced Science and Technology. Speakers from academia and industry will discuss topics in Computational Polymer Chemistry that include: biopolymer modeling, helix-coil transitions, injection molding, rheology, thin organic films, adhesion, and software methodologies and theoretical techniques such as computer modeling of polymer processing and statistical mechanics. The presentations will assume a slight experience with computational polymer modeling and relate new methodologies, present comparisons between methods or parameterization schemes, and share computational strategies. The conference will provide laboratory time for participants to work with vendor and other third party software in NCSA's computational teaching facilities at the Beckman Institute: the Renaissance Experimental Laboratory equipped with 20 Silicon Graphics Personal Iris workstations and the Numerical Laboratory equipped with Macintosh II, Sun, and IBM RS/6000 workstations. All participants are encouraged to present a paper during the poster session on the night of September 26 and to participate in the panel discussion reviewing the entire conference on the morning of September 28. A registration fee of $40 to industrial staff and academic faculty ($20 for students) is required of all participants. A tentative agenda for the conference is as follows: Thursday, September 26 Michael Rubinstein, General overview Eastman Kodak Karl Freed, Statistical mechanics of polymers University of Chicago Ralph Priester, Polyurethane modeling and experiment Dow Chemical Company Ken Schweizer, Polymer melts and alloys University of Illinois at Urbana-Champaign Vendor Presentations Poster Session Friday, September 27 Bruno Zimm, Dynamics of biopolymers University of California at San Diego Shankar Subramaniam, Modeling of biopolymers National Center for Supercomputing Applications John Bendler, Polycarbonate dynamics in glass phase General Electric Company Charles Tucker, Injection molding University of Illinois at Urbana-Champaign Marshall Fixman, Polymer simulations Colorado State University Jim Adams, Adhesion University of Illinois at Urbana-Champaign Banquet Saturday, September 28 Panel Discussion - The future of computational polymer methods Pre-registration is required. For more information or to register, please contact: Ms. Jean Soliday, Polymer Conference Coordinator, Beckman Institute for Advanced Science and Technology, University of Illinois, 405 North Mathews Avenue, DRAWER 25, Urbana, Illinois 61801. Tel: (217) 244-1972 Fax: (217) 244-2909 The conference organizers are Joe Golab (NCSA) and Tim Whitley (Cray Research, Inc.). Sponsors for the conference are NCSA, BioSym Technologies, Inc., Chemical Design, Inc., Convex Computer Corporation, Cray Research, Inc., Molecular Simulations, Inc., Polygen Corporation, and Tripos Associates, Inc.