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20172026
most citedTinker-HP : Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields using GPUs and Multi-GPUs systems

92 citations · 521 across the 27 of their papers we have counts for

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math.NA2022★ 11 cited

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,…