ci9b01108_si_001.pdf (912.84 kB)
POLARIS: Path of Least Action Analysis on Energy Landscapes
journal contribution
posted on 2020-02-19, 20:19 authored by Evan Seitz, Joachim FrankFree-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 least action coordinates and respective
energies, and bifurcation analysis tools that provide downstream versatility
for comparing most probable paths and reaction rates.