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 simulations–numerical 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.