On the efficient sampling of pathways in the transition path ensemble

Abstract

Transition path sampling is a numerical technique to compute transition rates between two stable states without having to assume a priori information about a dividing surface. However, when there are many different pathways to go from one stable state to another, for example, when there are many saddle points in the free energy surface, it can be difficult to sample all possible pathways within the timescale of a single simulation. In this work, we demonstrate the use of parallel tempering to overcome this problem.