To: chemistry-request at ccl.net

Date: Fri Oct 12 21:38:19 2007

Subject: 09.05.18 IMA Molecular Simulations: Algorithms, Analysis, and Applications, Minneapolis, MN

IMA Molecular Simulations: Algorithms, Analysis, and Applications University of Minnessota, Minneapolis, MN May 18-22, 2009 http://www.ima.umn.edu/2008-2009/W5.18-22.09/ Weinan E Mathematics and Program in Applied and Computational Mathematics, Princeton University Ron Elber Computer Science, Cornell University Daan Frenkel FOM Institute for Atomic and Molecular Physics Tamar Schlick Computational Biology/Chemistry/Biomathematics, New York University Description: This workshop will bring together mathematicans, chemists, physicists, biologists and researchers from other disciplines whose work pertains to statistical mechanics and molecular dynamics used in simulations of biomolecular, chemical, and liquid or solid state systems. We will consider key aspects of molecular simulationsnumerical algorithms, mathematical analysis and applications--paying special attention to problems that call for new methodologies or mathematics. Relevant topics include sampling methods, methods for free energy calculation, reaction pathways and reaction rates, long-time integration, geometric integrators, trajectory analysis, stochastic and Monte Carlo methods, and Car-Parrinello dynamics. Numerical methodologies, mathematical theory, and applications will be discussed.

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