From chemistry-request@ccl.net Mon Dec 16 17:05:38 1991 Date: Mon, 16 Dec 91 16:10:35 -0500 From: mckelvey@Kodak.COM To: osc@Kodak.COM Status: R PRELIMINARY PROGRAM COMPUTATIONAL CHEMISTRY GORDON CONFERENCE JUNE 29-JULY 3,1992 NEW HAMPTON, N.H. Chairman: Dr. John McKelvey Eastman Kodak, Rochester, N.Y. Vice-Chairman: Dr. Ken Houk U.C.L.A., CA. MONDAY Morning Speakers K. Lipkowitz MODELING ENANTIOSELECTIVITY IN CHIRAL CHROMATOGRAPHY A. Brunger APPLICATION OF SIMULATED ANNEALING FOR CONFORMATIONAL SEARCHES OF PROTEINS R. Elber REACTION PATH STUDIES OF CONFORMATIONAL TRANSITIONS IN LIGAND DIFFUSION IN PROTEINS Afternoon/Evening Poster Session Chair K. Houk TUESDAY Morning CHEMICAL APPLICATIONS OF LOCAL DENSITY FUNCTIONAL THEORY Chair D. Dixon CHEMICAL APPLICATIONS OF LOCAL DENSITY FUNCTIONAL THEORY Speakers A. Becke DENSITY FUNCTIONAL THERMOCHEMISTRY T. Ziegler A STUDY OF STRUCTURE AND REACTIVITY OF ORGANOMETALLIC COMPLEXES USING DENSITY FUNCTIONAL THEORY D. Salahub QUANTUM MECHANICAL MODELING USING DENSITY FUNCTIONAL THEORY Evening Speakers M. Field USE OF DYNAMICS IN Q.M. FOR DETERMINATION OF ELECTRONIC STRUCTURES OF GROUND AND EXCITED STATES M. Teter DYNAMIC REACTIONS IN EXTENDED SYSTEMS: DEFECT FORMATION IN SIO2 WEDNESDAY Morning Speakers A. Warshel COMPUTER SIMULATIONS OF CHEMICAL PROCESSES IN PROTEINS IN SOLUTION B. Honig CONTINUUM TREATMENT OF HYDROPHOBIC AND ELECTROSTATIC FREE ENERGIES N. Richards MODELING PHOTOACTIVE PEPTIDE MIMETICS IN GAS PHASE AND SOLUTION Afternoon Discussion FORCE FIELDS Afternoon/Evening Poster Session Chair K. Houk THURSDAY Morning Speakers R. Friesner PSEUDOSPECTRAL METHODS W. Thiel A CRITICAL OVERVIEW OF SEMI-EMPIRICAL METHODS M. Guest QUANTUM CHEMISTRY ON PARALLEL PROCESSORS: ALGORITHMS AND APPLICATIONS Evening Graphics and Reactivity Speakers J. Weber CHEMICAL REACTIVITY AND MOLECULAR GRAPHICS A. Lesk COMPUTER GRAPHICS AND COMPUTATIONAL ANALYSIS OF PROTEIN STRUCTURE FRIDAY Morning Speakers R. Messmer A NEW TYPE OF CLASSICAL FORCE FIELD WITH EXPLICT ELECTRONIC DEGREES OF FREEDOM: THEORY AND APPLICATION From chemistry-request@ccl.net Mon Dec 16 19:39:27 1991 Date: Mon, 16 Dec 1991 17:25 EST From: Dale Southard Subject: Fortran 90 in the US DoD To: chemistry@ccl.net Status: R In reference to our recent discussions about the advantages and disadvantages of the Fortran and C programming languages, I came across this interesting little blurb in comp.lang.fortran. I thought it warranted reposting here: >At a recent X3J3 meeting, an announcement was made by >an X3J3 US Dept. of Defense representative that a decision >had been made to NOT accept the use of Fortran 90 in the >DoD. I was not present until after the announcement, and >I don't know all the political and technical ramifications >of this decision, let alone how such a position was >established. But I thought some of you out there might >be concerned, particularly if you are a DoD employee or >contractor using Fortran and would like to use software >that reflects technology later than the 1960s (array >processing, for example). > >The person making the report was Henry Katz. He can be >reached at katz@umbc2.bitnet. Or discuss it with your >management. >-- >Walt Brainerd walt@netcom.com >Unicomp, Inc. +1-415-949-4052 >235 Mt. Hamilton Ave. +1-415-949-4058 (fax) >Los Altos, CA 94022 USA "F90--Fortran for the '90s" -- Forwarded-By: Dale Southard Jr. Sr. Rigger University of Toledo AFF/I SL/I GRX1512@UOFT02.UTOLEDO.EDU D-11216 Department of Chemistry -- "Just another skydiving grad student."