On the distance between A and B in molecular configuration space. Issue 5 (24th March 2021)

• Record Type: Journal Article
• Authors: Tsai, Sun-Ting; Tiwary, Pratyush
• Is Part Of: Molecular simulation. Volume 47:Issue 5(2021)
• Page Start: 449
• Page End: 456
• Publication Date: 2021-03-24
• Subjects: Kinetics -- reaction coordinate -- molecular dynamics -- sampling -- machine learning; Molecular dynamics -- Computer simulation -- Periodicals; Statistical mechanics -- Computer simulation -- Periodicals; 539.6
• DOI: 10.1080/08927022.2020.1761548
• Languages: English
• ISSNs: 0892-7022

Abstract

ABSTRACT: In this brief review, we discuss the question of calculating the distance between different molecular configurations. We focus on the theoretical basis of different existing methods for this problem, including ones which are more physics-driven and ones which are more data-driven. We explain the key ideas behind these methods, and conclude with what we see as the central challenges. We hope this review will be helpful to someone aiming to understand these methods, many of which are new and have not been compared and reviewed together. We also hope it will help develop new methods that address the challenges we identify and others.