Molecular Dynamics

We have previously looked at the idea of predicting equilibrium geometries of molecules or materials using geometry optimisation. For geometry optimisation we use calculations of potential energy as a function of atomic coordinates to search for a set of atomic coordinates that minimises the total potential energy.

Geometry optimization effectively approximates structures at T = 0 K. But we are often interested in molecular properties at higher temperatures where thermal effects become important. At temperatures T > 0 K, molecules are not static but are constantly in motion. To understand molecular properties we need a modelling approach that can describe these molecular motions.