Molecular dynamics

Summary

Molecular dynamics is the computer simulation of a system of many particles by numerical integration of Newton's laws of motion. The forces come from a model potential, such as the Lennard-Jones potential. The equations are solved step by step, usually with the Verlet integration scheme. Under the ergodic hypothesis, averages over the computed trajectory estimate equilibrium averages. The trajectory itself gives dynamical quantities such as diffusion coefficients. It is a basic tool of statistical physics, chemistry, materials science and biophysics.