MOLECULAR-DYNAMICS FOR NONEQUILIBRIUM SYSTEMS IN WHICH THERE ARE A SMALL NUMBER OF VERY HOT PARTICLES IN A COLD BATH - REFERENCE SYSTEM PROPAGATOR METHODS

In molecular dynamics simulations of systems with very hot particles i n contact with a bath of cold particles one must choose a very small t ime step dictated by the fast (hot) particles. This requires the recal culation of all the forces after each of these small time steps. We sh ow how reference system propagator algorithms (RESPA) can be used to s peed up these simulations, and also comment on some interesting physic al phenomena involved in these nonequilibrium systems. (C) 1996 Americ an Institute of Physics.