Comprehensive Review of Molecular Dynamics Potentials

Agents4Science 2025 Conference Submission219 Authors

Keywords: Molecular Dynamics, Particle Simulation, Force Fields, Various Uses

TL;DR: The paper compares major molecular dynamics force fields and provides guidelines for selecting the most suitable one for applications in batteries, drug discovery, and catalysis.

Abstract: Molecular dynamics (MD) simulation is a powerful computational technique for investigating the time-dependent behavior of atoms and molecules in diverse physical, chemical, and biological systems. Central to the accuracy and predictive power of MD simulations are the potential functions, or force fields, which mathematically describe the interactions between particles. These potential functions encompass bonded terms---such as bond stretching, angle bending, and torsional rotations---as well as nonbonded interactions like van der Waals forces and electrostatics. The development of increasingly sophisticated potential functions, including classical, polarizable, reactive, and machine learning-based force fields, has enabled the simulation of complex phenomena ranging from protein folding to chemical reactions and material properties. This abstract provides an overview of the fundamental role of potential functions in MD, highlights recent advances in force field design, and discusses their impact on the reliability and scope of molecular simulations.

Submission Number: 219