A technique for calculating the dynamics of bodies such as atoms or molecules in N-body systems using computer simulation. This technique, which was initiated in the late 1950s, is sometimes called ‘statistical mechanics by numbers’. The dynamics of the bodies is calculated using Newtonian mechanics, with the interactions between the bodies being described by a realistic potential such as the Lennard–Jones potential. Molecular dynamics has been used extensively in physics, chemistry, material science, and molecular biology.