TRANSITION PATH SAMPLING AND THE CALCULATION OF RATE CONSTANTS

We have developed a method to study transition pathways for rare event s in complex systems. The method can be used to determine rate constan ts for transitions between stable states by turning the calculation of reactive flux correlation functions into the computation of an isomor phic reversible work. In contrast to previous dynamical approaches, th e method relies neither on prior knowledge nor on explicit specificati on of transition states. Rather, it provides an importance sampling fr om which transition states can be characterized statistically. A simpl e model is analyzed to illustrate the methodology. (C) 1998 American I nstitute of Physics.