Reversible multiple time scale molecular dynamics

  title={Reversible multiple time scale molecular dynamics},
  author={Mark E. Tuckerman and Bruce J. Berne and Glenn J. Martyna},
  journal={Journal of Chemical Physics},
The Trotter factorization of the Liouville propagator is used to generate new reversible molecular dynamics integrators. This strategy is applied to derive reversible reference system propagator algorithms (RESPA) that greatly accelerate simulations of systems with a separation of time scales or with long range forces. The new algorithms have all of the advantages of previous RESPA integrators but are reversible, and more stable than those methods. These methods are applied to a set of… 

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