Multiple time steps algorithms for the atomistic simulations of complex molecular systems

摘要

In this Chapter we shall illustrate some state of the art techniques for the molecular dynamics (MD) simulation of atomistic models of complex molecular dynamics (MD) simulation of atomistic models of complex molecular systems. In atomistic models the coordinates of all atomic nuclei including hydrogens are treated explicitly and interactions between distant atoms are represented by a pairwise additive dispersive-repulsive potential and a Coulomb contribution due to the atomic charges. Furthermore, nearby atoms interact through special two body, three body and four body functions representing the valence bonds, bending and torsional interaction energies surfaces.