Time step rescaling recovers continuous-time dynamical properties for discrete-time Langevin integration of nonequilibrium systems

David A. Sivak, John D. Chodera, and Gavin E. Crooks.
J. Phys. Chem. B, 118:6466-6474, 2014. William C. Swope Festschrift issue. [DOI] [PDF]

We derive a simple, easy-to-implement Langevin integrator that has universally useful properties in molecular simulations.

Keywords: velocity Verlet with velocity randomization; VVVR; nonequilibrium integration