Ben Leimkuhler Quote
Molecular dynamics is not primarily about making movies of molecules. More often it is about developing quantitative predictions of molecular size and shape, flexibilities, interactions with other molecules, behavior under pressure, and the relative frequency of one state or conformation compared to another.
Ben Leimkuhler and Charles Matthews, Molecular Dynamics: With Deterministic and Stochastic Numerical Methods (2015), Ch. 1 : Introduction