ANKH: A Generalized O(N) Interpolated Ewald Strategy for Molecular Dynamics Simulations

Igor Chollet, Louis Lagardère, Jean-Philip Piquemal

To evaluate electrostatics interactions, Molecular dynamics (MD) simulations rely on Particle Mesh Ewald (PME), an O(Nlog(N)) algorithm that uses Fast Fourier Transforms (FFTs) or,…