Acceleration of the canonical molecular dynamics simulation by the particle mesh Ewald method combined with the multiple time-step integrator algorithm

Abstract

The canonical molecular dynamics (MD) simulation was accelerated by the integrated method of the multiple time-step integrator algorithm combined with the particle mesh Ewald method (PMEM) applied not only to the calculation of the Coulomb interaction but also of the Van der Waals interaction. Although the previous integrated method, in which the PMEM was used in the calculation only for the Coulomb interaction, yielded a significant acceleration of the MD simulation, a further acceleration by a factor of about 2 in the entire MD simulation was obtained by extension of the integrated method to the Van der Waals interaction.