title: Systematic methods for structurally consistent coarse-grained models.
abstract: This chapter provides a primer on theories for coarse-grained (CG) modeling and, in particular, reviews several systematic methods for determining effective potentials for CG models. The chapter first reviews a statistical mechanics framework for relating atomistic and CG models. This framework naturally leads to a quantitative criterion for CG models that are "consistent" with a particular atomistic model for the same system. This consistency criterion is equivalent to minimizing the relative entropy between the two models. This criterion implies that a many-body PMF is the appropriate potential for a CG model that is consistent with a particular atomistic model. This chapter then presents a unified exposition of the theory and numerical methods for several approaches for approximating this many-body PMF. Finally, this chapter closes with a brief discussion of a few of the outstanding challenges facing the field of systematic coarse-graining.
authors.affiliation: Department of Chemistry, The Pennsylvania State University, University Park, PA, USA.
authors.forename: W G
authors.initials: WG
authors.lastname: Noid
mesh_terms: D000465:Algorithms; D016013:Likelihood Functions; D008958:Models, Molecular; D009010:Monte Carlo Method