Article ID Journal Published Year Pages File Type
518917 Journal of Computational Physics 2012 16 Pages PDF
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
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