A multiple replica approach to simulate reactive trajectories

Abstract

A method to generate reactive trajectories, namely equilibrium trajectories leaving a metastable state and ending in another one is proposed. The algorithm is based on simulating in parallel many copies of the system, and selecting the replicas which have reached the highest values along a chosen one-dimensional reaction coordinate. This reaction coordinate does not need to precisely describe all the metastabilities of the system for the method to give reliable results. An extension of the algorithm to compute transition times from one metastable state to another one is also presented. We demonstrate the interest of the method on two simple cases: a one-dimensional two-well potential and a two-dimensional potential exhibiting two channels to pass from one metastable state to another one.

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