Molecular dynamics simulation provides the methodology for detailed microscopic
modeling on the molecular scale. After all, the nature of matter is to be found in
the structure and motion of its constituent building blocks, and the dynamics is
contained in the solution to the N-body problem. Given that the classical N-body
problem lacks a general analytical solution, the only path open is the numerical
one. Scientists engaged in studying matter at this level require computational tools
to allow them to follow the movement of individual molecules and it is this need
that the molecular dynamics approach aims to fulfill.