The combination of experiments to provide the overall structure (from single-crystal diffraction) and rate information ( 2 H NMR), together with the analysis of the MD simulations to provide insight into the molecular motion, leads to a powerful methodology to explain the complex motions often seen in solid materials. We anticipate a more complete understanding of dynamics, especially in more complex systems, e.g. involving coupled rotors , will be possible by combining sophisticated MD simulation analysis methods and experiment. As well as exploring complex functional materials, robust protocols that confirm the nature and origin of disorder in molecular organics, will be important in pharmaceutical applications. Confirming that a disordered material is at a likely thermodynamic minimum provides increased confidence in its overall stability.