title: Multiple Staggered Mesh Ewald: Boosting the Accuracy of the Smooth Particle Mesh Ewald Method.
abstract: The smooth particle mesh Ewald (SPME) method is the standard method for computing the electrostatic interactions in the molecular simulations. In this work, we develop the multiple staggered mesh Ewald (MSME) method, which averages the SPME forces computed on, for example, M, staggered meshes. We prove, from a theoretical perspective, that the MSME is as accurate as the SPME, but uses M2times less mesh points in a certain parameter range. In the complementary parameter range, the MSME is as accurate as the SPME with twice the interpolation order. The theoretical conclusions are numerically validated both by a uniform and uncorrelated charge system, and by a three-point-charge water system that is widely used as solvent for the biomacromolecules.
authors.affiliation: Institute of Applied Physics and Computational Mathematics , Fenghao East Road 2, Beijing 100094, P.R. China.|CAEP Software Center for High Performance Numerical Simulation , Huayuan Road 6, Beijing 100088, P.R. China.
authors.forename: Han
authors.initials: H
authors.lastname: Wang
authors.affiliation: Institute of Applied Physics and Computational Mathematics , Fenghao East Road 2, Beijing 100094, P.R. China.|CAEP Software Center for High Performance Numerical Simulation , Huayuan Road 6, Beijing 100088, P.R. China.|Laboratory of Computational Physics, Huayuan Road 6, Beijing 100088, P.R. China.
authors.forename: Xingyu
authors.initials: X
authors.lastname: Gao
authors.affiliation: Institute of Applied Physics and Computational Mathematics , Fenghao East Road 2, Beijing 100094, P.R. China.|CAEP Software Center for High Performance Numerical Simulation , Huayuan Road 6, Beijing 100088, P.R. China.
authors.forename: Jun
authors.initials: J
authors.lastname: Fang