Performance Evaluation of the Zero-Multipole Summation Method in Modern Molecular Dynamics Software

Abstract

We evaluate the practical performance of the zero-multiple summation method (ZMM), a method for approximately calculating electrostatic interactions in molecular dynamics simulations. The performance of the ZMM is compared with that of the smooth particle mesh Ewald method (SPME). Even though the ZMM uses a larger cutoff distance than the SPME does, the performance of the ZMM is found to be comparable to or better than that of the SPME. In particular, the ZMM with quadrupole or octupole cancellation and no damping factor is an excellent candidate for the fast calculation of electrostatic potentials.