New computational methods for electrostatics in macromolecular simulation

Abstract

Computer simulation of long-range electrostatic forces in macromolecular simulation is quite challenging due to a large number of charges involved, varying dielectric constants, and ionic interactions in the solvent. The paper introduces new difference schemes that can incorporate any desired analytical approximation of the electrostatic potential (e.g., its singular Coulombic or dipole terms) exactly, and with little computational overhead. Numerical experiments for explicit solvent models show 1-2 orders of magnitude higher accuracy in the computed energy and force, as compared to conventional Ewald summation methods with comparable parameters.