Basic Molecular Dynamics

A working definition of molecular dynamics (MD) simulation is technique by which one generates the atomic trajectories of a system of N particles by numerical integration of Newton’s equation of motion, for a specific inter-atomic potential, with certain initial condition (IC) and boundary condition (BC).

Consider, for example (see Figure), a system with N atoms in a volume . We can define its internal energy: E ≡ K +U, where K is the kinetic energy. For more details click here.

 Courtesy: Ju Li, Ohio State University, Columbus, OH, USA