The all-important question that arises repeatedly in numerous contexts s the relation between the bulk properties of matter be it in the liquid, solid, or gaseous state – and the underlying interactions among the constituent atoms or molecules.
Rather than attempting to deduce microscopic behavior directly from experiment,the molecular dynamics method MD for short follows the constructive approach in that it tries to reproduce the behavior using model systems. The continually increasing power of computers makes it possible to pose questions of greater
complexity, with a realistic expectation of obtaining meaningful answers; the inescapable conclusion is that MD will if it hasn’t already become an indispensable part of the theorist’s toolbox. Applications of MD are to be found in physics,
chemistry, biochemistry, materials science, and in branches of engineering.