Including the Dispersion Attraction into Structure-Adapted Fast Multipole Expansions for MD Simulations

摘要

Molecular dynamics (MD) simulations of protein-solvent systems, which are modeled by polarizable or nonpolarizable all-atom force fields and are enclosed by periodic boundaries, require accurate and efficient algorithms for the computation of the long-range interactions. A possible choice is the fast structure-adapted multipole method called SAMM_p/RF (Lorenzen et al. J. Chem. Theory Comput. 2012, 8, 3628-3636). It is based on pth order Cartesian Taylor expansions of the electrostatic interactions, on an adaptive and hierarchical, decomposition of a macromolecular simulation system into a quaternary tree of nested atom clusters, and on a reaction field (RF) correction originating from a distant dielectric continuum.