3. Molecular dynamics modeling

3.1 Principle

The principle of molecular dynamics, which is particularly simple, consists in generating the trajectories of a finite set of particles by numerically integrating the equations of motion. This a priori questionable approach is justified by the Born-Oppenheimer approximation, which shows that it is possible to dissociate the motion of electrons from that of atoms. Quantum effects are also negligible, as the de Broglie wavelength associated with a particle is in most cases smaller than the interatomic distance. This type of modeling is often used in chemistry, where the trajectories thus determined can be used to evaluate static and dynamic properties by time averaging.