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 previously determined 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 leas

SUBMITTER: Seitz E 

PROVIDER: S-EPMC7424799 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature