MOLECULAR-DYNAMICS WITH MULTIPLE TIME SCALES - THE SELECTION OF EFFICIENT REFERENCE SYSTEM PROPAGATORS

Several heuristic rules are developed to assist in the implementation of the reversible reference system propagator algorithm (rRESPA). This is done through the use of examples, illustrating the use of properly chosen rRESPA splits of various types, as well as the dangers associa ted with improperly chosen ones. It is concluded that a particle-based rRESPA split should be used only when there is a great disparity in p article masses, and that a force-based split should be used only when there is no persisting opposition between forces in the system which a re integrated with different time steps. (C) 1996 American Institute o f Physics.