Multi-scale time-stepping in molecular dynamics

Abstract

We introduce a modified molecular dynamics algorithm that allows one to freeze the dynamics of parts of a physical system, and thus concentrate the simulation effort on selected, central degrees of freedom. This freezing, in contrast to other multi-scale methods, introduces no approximations in the thermodynamic behaviour of the non-central variables while conserving the Newtonian dynamics of the region of physical interest.

two figures, one table

References in corpus (5)

• Hamiltonian adaptive resolution simulation for molecular liquids
• Generalized event-chain Monte Carlo: Constructing rejection-free global-balance algorithms from infinitesimal steps
• Monte Carlo adaptive resolution simulation of multicomponent molecular liquids
• Multiscale Monte Carlo for simple fluids
• Wavelet Monte Carlo dynamics: a new algorithm for simulating the hydrodynamics of interacting Brownian particles