Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
518917 | Journal of Computational Physics | 2012 | 16 Pages |
Abstract
This paper extends the results in [8] to stochastic differential equations (SDEs) arising in molecular dynamics. It implements a patch to explicit integrators that consists of a Metropolis–Hastings step. The ‘patched integrator’ preserves the SDE’s equilibrium distribution and is accurate on finite time intervals. As a corollary this paper proves the integrator’s accuracy in estimating finite-time dynamics along an infinitely long solution - a first in molecular dynamics. The paper also covers multiple time-steps, holonomic constraints and scalability. Finally, the paper provides numerical tests supporting the theory.
Related Topics
Physical Sciences and Engineering
Computer Science
Computer Science Applications
Authors
Nawaf Bou-Rabee, Eric Vanden-Eijnden,