Molecular dynamics for nonequilibrium systems in which there are a small number of very hot particles in a cold bath: Reference system propagator methods

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Abstract
In molecular dynamics simulations of systems with very hot particles in contact with a bath of cold particles one must choose a very small time step dictated by the fast (hot) particles. This requires the recalculation of all the forces after each of these small time steps. We show how reference system propagator algorithms (RESPA) can be used to speed up these simulations, and also comment on some interesting physical phenomena involved in these nonequilibrium systems.