Milestoning in Molecular Dynamics

Bjorn Engquist
University of Texas at Austin

Milestoning is a multiscale technique for molecular dynamics (MD) simulation introduced by Ron Elber. The method is based on domain decomposition in molecular state space with direct MD simulation on the micro-scale and a macro-scale kinetic Monte Carlo between the interfaces. These domain boundaries are here called milestones. We analyze this process in a randomized setting with the goal of explaining some observed phenomena, deriving convergence results and suggest some possible improvements and applications.


Back to International Conference on Multiscale Modeling and Simulation based on Physics and Data