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Particle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems
The Journal of Chemical Physics · 1993 · Vol. 98(12) · pp. 10089–10092
Tom Darden✉(National Institute of Environmental Health Sciences)Darrin M. York(National Institute of Environmental Health Sciences)Lee G. Pedersen(National Institute of Environmental Health Sciences)
Abstract
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.
Scientific Research and DiscoveriesTheoretical and Computational PhysicsElectrostatics and Colloid InteractionsEwald summationInterpolation (computer graphics)Fast Fourier transformSpace (punctuation)MathematicsReciprocal latticeReciprocalPhysicsMathematical analysisAlgorithm
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References
A fast algorithm for particle simulations
Journal of Computational Physics · 1987 · 4,869 citations
An all atom force field for simulations of proteins and nucleic acids
Journal of Computational Chemistry · 1986 · 3,432 citations
Simulation of electrostatic systems in periodic boundary conditions. I. Lattice sums and dielectric constants
Proceedings of the Royal Society of London A Mathematical and Physical Sciences · 1980 · 1,339 citations
<scp>CHARMM</scp>: A program for macromolecular energy, minimization, and dynamics calculations
Journal of Computational Chemistry · 1983 · 14,885 citations
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