title: Electrostatics interactions in classical simulations.
abstract: Electrostatic interactions are crucial for both the accuracy and performance of atomistic biomolecular simulations. In this chapter we review well-established methods and current developments aiming at efficiency and accuracy. Specifically, we review the classical Ewald summations, particle-particle particle-method particle-method Ewald algorithms, multigrid, fast multipole, and local methods. We also highlight some recent developments targeting more accurate, yet classical, representation of the molecular charge distribution.
authors.affiliation: Department of Chemistry, Wayne State University, Detroit, MI, USA.
authors.forename: G Andrés
authors.initials: GA
authors.lastname: Cisneros
authors.forename: Volodymyr
authors.initials: V
authors.lastname: Babin
authors.forename: Celeste
authors.initials: C
authors.lastname: Sagui
mesh_terms: D001704:Biopolymers / Q000737:chemistry; D008958:Models, Molecular; D012997:Solvents / Q000737:chemistry; D055672:Static Electricity
chemical_list: D001704:Biopolymers; D012997:Solvents