Fundamentals of Molecular Dynamics

Molecular dynamics (MD)Molecular dynamics (MD) is a powerful computer simulation tool aimed at studying the physical movement of many-particle systems such as atoms, molecules, clusters, and even macroscopic systems such as gases, liquids and solids at different times and thermodynamic states. The interacting forces between atoms and molecules are computed from the negative gradient of an approximate expression governing their interatomic potentialPotentials energy. The displacement and velocity trajectories of these atoms and molecules are assumed to follow classical mechanics and are obtained by solving Newton’s equation of motion numerically for a system involving many interacting atoms or molecules. MD is used extensively in mechanical engineering, material science, chemical physics, among many other disciplines.