ABSTRACT
The computer simulation of condensed phases and biomolecular systems has resulted in profound new insight into the molecular-scale phenomena that occur in these complex systems. However, many processes that occur in liquids, soft materials, and biomolecular systems occur over length and time scales that are well beyond the current capabilities of atomic-level simulation. As such, new and novel approaches continue to be developed that can access longer time and length scale phenomena. One such approach is coarse-grained (CG) simulation, the topic of this book. In coarsegraining, groups of atoms are clustered into new CG “sites”. These CG sites then interact through more computationally ef cient effective interactions. The combination of these ef cient interactions with the reduction in the total number of degrees of freedom of the system allows for a signi cant jump in the accessible spatial/temporal scales. As such, coarse-graining is the reduction of molecular-scale information (structural and interactions) into lower-resolution models that seek to retain the key physical features of the system of interest but are also simpli ed in their form (sometimes even greatly simpli ed). Such CG models are then most often used in a molecular simulation context, usually molecular dynamics (MD) or Monte Carlo (MC) simulation, to obtain the target properties of the system of interest.
