Molecular Dynamics

Molecular Dynamics

1. Verlet Integration

Binder | Materials Cloud Tool osscar-qmcourse

In classical molecular dynamics simulations, molecular motions are computed via Newton’s equations. A numerical approximation is employed to affect this propagation on a computer. In this approximation, velocities of the atoms are treated as constant during a tiny time period Δt. A numerical algorithm called Verlet integration is employed to update the positions, velocities and accelerations of the simulated system. Here, we consider a two-body system (sun and earth) to demonstrate this numerical method.

verlet integration