Recent Developments in Methods for Identifying Reaction Coordinates

TL;DR

This review surveys recent methods developed over the past decade for identifying reaction coordinates in complex systems, emphasizing approaches related to the committor, and discusses remaining challenges in the field.

Contribution

It provides a comprehensive overview of major recent methods for reaction coordinate identification, highlighting advances and unresolved issues.

Findings

Several methods effectively identify reaction coordinates from limited simulation data

Progress has been made in methods related to the committor function

Challenges remain in accurately capturing reaction pathways in complex systems

Abstract

In the study of rare events in complex systems with many degrees of freedom, a key element is to identify the reaction coordinates of a given process. Over recent years, a number of methods and protocols have been developed to extract the reaction coordinates based on limited information from molecular dynamics simulations. In this review, we provide a brief survey over a number of major methods developed in the past decade, some of which are discussed in greater detail, to provide an overview of the problems that are partially solved and challenges that still remain. A particular emphasis has been placed on methods for identifying reaction coordinates that are related to the committor.