Molecular dynamics (MD) is an ideal method to construct high-quality SCP bulk models, from which one can include the intermolecular and electrostatic effects of the environment in electronic properties calculations through a hybrid QC/MD method. Such an approach consists of three main steps: (i) model construction, (ii) equilibration of the models, and (iii) QC calculations on the equilibrated models. The first step suffers from inconsistencies, due to the various choices adopted for different force field parametrisation methods, e.g., explicit, or implicit ways of determining the equilibrium value of bonded parameters or atomic charges, and is often a tedious and laborious step, because of the many parameters such models require. The second step is generally the most time consuming one, due to the long relaxation times of SCPs, which often scales unfavourably with the molecular weight . Also, there is no commonly accepted equilibration method due to the rather different microstructures of SCPs, e.g., from semi-crystalline polymers to amorphous glasses, and the wide range of glass transition temperature Tg (or melting points) for different SCPs . With respect to the third step, many alternatives are available including semiempirical, tight binding, and DFT methods, which reduce the comparability between different works.