Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems
By T. Darden, D. York, Lee G. Pedersen. 1993
An N⋅log(N) method for evaluating electrostatic energies and forces of large periodic systems is presented. The method is based on interpolation of the reciprocal space Ewald sums and evaluation of the resulting convolutions using fast Fourier transforms. Timings and accuracies are presented for three large crystalline ionic systems.
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Citations in the corpus
- Driven to Near-Experimental Accuracy by Refinement via Molecular Dynamics Simulations (2019, methodology): “The Lennard-Jones potential and the electrostatic energy direct term were switched to zero with a switching function between 8 and 10 Å, while particle-mesh Ewald summation was used to calculate the full electrostatic energy in a periodic system.(40) Bonds involving hydrogen were constrained to be k”
- Many-Body Coarse-Grained Interactions Using Gaussian Approximation Potentials. (2016, methodology): “Algorithms such as the Particle Mesh Ewald method [50] make it feasible to calculate electrostatic interactions in periodic simulation boxes.”
- Characterization and engineering of a plastic-degrading aromatic polyesterase (2018, methodology): “Short-range interactions were truncated at a cutoff radius of 12 Å and long-range interactions were computed with particle mesh Ewald (17).”
- Dynamics of water and solute transport in polymeric reverse osmosis membranes via molecular dynamics simulations (2016, methodology): “The Particle-Mesh Ewald (PME) method was used to calculate the long-range electrostatic forces [41] with a grid spacing of 1.”