Journal of Chemical Physics, Vol.101, No.4, 3298-3300, 1994
The Fast Fourier-Poisson Method for Calculating Ewald Sums
The conventional Ewald expression for the electrostatic energy and forces is recast in a form that can be evaluated to high accuracy in order N log(N) steps using fast Fourier transforms. The fast Fourier Poisson method does not rely on interpolation approaches or Taylor/multipole expansions, and can be easily integrated with conventional molecular dynamics algorithms.
Keywords:RANGE ELECTROSTATIC INTERACTIONS;MOLECULAR-DYNAMICS;SOLVATED POLYPEPTIDES;MULTIPOLE METHOD;SIMULATIONS;ALGORITHM;PARTICLES;CRYSTALS;SYSTEMS