A fast multipole method combined with a reaction field for long-range electrostatics in molecular dynamics simulations: The effects of truncation on the properties of water

• DOI: 10.1063/1.1574774
• Publication Date: 2003-06-13T00:17:43Z
• Authors: Gerald Mathias; Bernhard Egwolf; Marco Nonella; Paul Tavan
• Keywords: Electrostatics; Periodic boundary conditions; Ewald summation; Brownian dynamics; Truncation (statistics); Cut-off

We present a combination of the structure adapted multipole method with reaction field (RF) correction for efficient evaluation electrostatic interactions in molecular dynamics simulations under periodic boundary conditions. The algorithm switches from an explicit electrostatics to continuum description at maximal distance that is consistent minimum image convention, and, thus, avoids use potential. A physically motivated switching function enables charge clusters interacting given smoothly move into solvent by passing through spherical dielectric surrounding this charge. This transition complete as soon cluster has reached so-called truncation radius Rc. used examine dependence thermodynamic properties and correlation functions on Rc three point transferable intermolecular potential water model. Our test pure liquid either RF or straight cutoff values ranging 14 Å 40 Å. In setting, show convergence increasing towards case no such found. Here, particular, dipole–dipole become completely artificial. long-range verified comparison results particle-mesh Ewald simulation identical