Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics

2006/06/19 by Christopher J. Fennell, J. Daniel Gezelter · 663 citations
Biochemistry, Genetics and Molecular Biology · Engineering · Mathematics · Physics and Astronomy · #Classical mechanics #Cutoff #Electrostatics #Ewald summation #Lattice (music) #Materials science #Mathematics #Molecular dynamics #Nanopore and Nanochannel Transport Studies #Pairwise comparison #Physics #Protein Structure and Dynamics #Quantum mechanics #Range (aeronautics) #Spectroscopy and Quantum Chemical Studies #Statistical physics

paper · doi:10.1063/1.2206581

published in The Journal of Chemical Physics 124(23), 234104 (American Institute of Physics)

openalex publication_date 2006/06/19 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/31

Abstract

We investigate pairwise electrostatic interaction methods and show that there are viable computationally efficient (O(N)) alternatives to the Ewald summation for typical modern molecular simulations. These methods are extended from the damped and cutoff-neutralized Coulombic sum originally proposed by Wolf et al. [J. Chem. Phys. 110, 8255 (1999)]. One of these, the damped shifted force method, shows a remarkable ability to reproduce the energetic and dynamic characteristics exhibited by simulations employing lattice summation techniques. Comparisons were performed with this and other pairwise methods against the smooth particle-mesh Ewald summation to see how well they reproduce the energetics and dynamics of a variety of molecular simulations.

Citations

• Die Berechnung optischer und elektrostatischer Gitterpotentiale

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