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

## TL;DR

This paper compares the zero-multiple summation method (ZMM) with the smooth particle mesh Ewald method (SPME) in molecular dynamics, showing ZMM's competitive or superior performance for electrostatic calculations.

## Contribution

It provides a practical performance evaluation of ZMM, highlighting its efficiency and potential as a fast alternative for electrostatic computations in molecular dynamics.

## Key findings

- ZMM performance is comparable or better than SPME.
- ZMM with quadrupole or octupole cancellation is highly efficient.
- ZMM is suitable for fast electrostatic potential calculations.

## 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.