Efficient multiple time step method for use with Ewald and particle mesh Ewald for large biomolecular systems

Abstract

A strategy for efficient treatment of the multiple time scales and the long-range electrostatic forces encountered in aqueous solutions of proteins as well as in many other systems of interest to materials scientists is proposed. The strategy involves the combination of the RESPA method, the Ewald and the particle-particle particle-mesh Ewald method. The efficient combination of the methods results in an extremely fast molecular dynamics algorithm.