Chapter 13: Introduction to Molecular Dynamics

This chapter provides brief intrudction to molecular dynamics (MD). For detailed information, visit the SIUC Research Computing and Cyberingrastructure and read the official user documentation.

13.1 Introduction

Molecular dynamics (MD) simulations play a crucial role in computational chemistry, biophysics, and materials science by enabling researchers to model atomic and molecular interactions over time. These simulations are widely used for studying protein-ligand interactions, polymers, nucleic acids, and other complex biomolecular systems.