On Metropolis Integrators for Molecular Dynamics

Abstract: This paper invites the reader to experiment with an easy-to-use MATLAB implementation of Metropolis integrators for Molecular Dynamics (MD) simulation. These integrators are analysis-based, in the sense that they can rigorously simulate dynamics along an infinitely long MD trajectory. Among explicit integrators for MD, they seem to be the only ones that satisfy the fundamental requirement of stability. The schemes can handle stiff or hard-core potentials, and are straightforward to set up, apply and extend to new situations. Potential pitfalls in high dimension are discussed, and tricks for mitigation are given.