A MATHEMATICAL FRAMEWORK FOR EXACT MILESTONING

作者：Aristoff David^*; Bello Rivas Juan M^*; Elber Ron^*

来源：Multiscale Modeling and Simulation, 2016, 14(1): 301-322.

DOI：10.1137/15M102157X

• accelerated molecular dynamics
• long-time dynamics
• stationary distribution
• semi-Markov processes

We give a mathematical framework for exact milestoning, a recently introduced algorithm for mapping a continuous time stochastic process into a Markov chain or semi-Markov process that can be efficiently simulated and analyzed. We generalize the setting of exact milestoning and give explicit error bounds for the error in the milestoning equation for mean first passage times.

• 出版日期2016