POLARIS: path of least action analysis on energy landscapes

Abstract

Free-energy landscapes are a powerful tool for analyzing dynamical processes -capable of providing a complete mapping of a system's configurations in state space while articulating its energetics topologically in the form of sprawling hills and valleys. Within this mapping, the path of least action can be derived -representing the most probable sequence of transitions taken between any two states in the landscape. In this article, POLARIS (Path of Least Action Recursive Survey) is presented as a dynamic, global approach that efficiently automates the discovery of the least action path on 2D energy landscapes. Important built-in features of this program include plotting of landscape trajectories and transition state theory diagrams, generation of text files with least action coordinates and respective energies, and bifurcation analysis tools that provide downstream versatility for comparing most probable paths and reaction rates.