Development and application of a particle-particle particle-mesh Ewald method for dispersion interactions

Abstract

For inhomogeneous systems with interfaces, the inclusion of long-range dispersion interactions is necessary to achieve consistency between molecular simulation calculations and experimental results. For accurate and efficient incorporation of these contributions, we have implemented a particle-particle particle-mesh (PPPM) Ewald solver for dispersion ($r^{-6}$) interactions into the LAMMPS molecular dynamics package. We demonstrate that the solver's $\mathcal{O}(N\log N)$ scaling behavior allows its application to large-scale simulations. We carefully determine a set of parameters for the solver that provides accurate results and efficient computation. We perform a series of simulations with Lennard-Jones particles, SPC/E water, and hexane to show that with our choice of parameters the dependence of physical results on the chosen cutoff radius is removed. Physical results and computation time of these simulations are compared to results obtained using either a plain cutoff or a traditional Ewald sum for dispersion.

31 pages, 9 figures

References in corpus (5)

• How to mesh up Ewald sums (I): A theoretical and numerical comparison of various particle mesh routines
• Comments on PPPM, FMM, and the Ewald Method for Large Periodic Coulombic Systems
• How to mesh up Ewald sums (II): An accurate error estimate for the P3M algorithm
• Application of Ewald summations to long-range dispersion forces
• Capillary Waves at Liquid/Vapor Interfaces: A Molecular Dynamics Simulation

Cited by in corpus (9)

• Resolving Dynamic Properties of Polymers through Coarse-Grained Computational Studies
• Molecular modeling of aqueous electrolytes at interfaces: effects of long-range dispersion forces and of ionic charge rescaling
• Long range correction for multi-site Lennard-Jones models and planar interfaces
• Simultaneous description of bulk and interfacial properties of fluids by the Mie potential
• Multilevel Summation for Dispersion: A Linear-Time Algorithm for $r^{-6}$ Potentials
• Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces
• Ångstrom depth resolution with chemical specificity at the liquid-vapor interface
• Theory and simulation of electrokinetic fluctuations in electrolyte solutions at the mesoscale
• A Scalable, Linear-Time Dynamic Cutoff Algorithm for Molecular Dynamics