Classical Molecular Dynamics Simulation of Molecular Crystals and Materials: Old Lessons and New Perspectives

The basics and state-of-the-art methods for the computer simulation of molecular materials with classical physics are reviewed. The special features of the Milano Chemistry Molecular Simulation (MiCMoS) platform for the treatment of small molecule materials are described. In applications to crystallographic problems, molecular dynamic simulations can successfully complement the static picture provided by X-ray approaches, even for temperature- and pressure-dependent cases. MiCMoS software allows also an approach to liquid and nanoparticle states, taking a glance on frontier issues such as non-equilibrium processes and crystal nucleation.