Understanding Molecular Dynamics

Molecular dynamics (MD) allows us to study both equilibrium and dynamic properties of molecular systems at temperatures above absolute zero. This computational method is widely used to study a wide range of chemical problems, such as how proteins fold into their functional shapes, how materials undergo phase transitions, and how atoms and molecules move through space. Molecular dynamics simulations also allow us to calculate thermodynamic averages — for example, average atomic positions, molecular conformations, and potential and kinetic energies.

Fig. 6 Geometry Optimisation allows us to search for the lowest-energy configuration of a molecule or chemical system, giving a static structure. Molecular dynamics allows us to directly simulate the motions of atoms and molecules.