Particle mesh Ewald(PME) is generally the method of choice for handling electrostatics in simulations with periodic boundary conditions. PME's<br/>excellent serial scaling is largely due to the use of the fast Fourier Transform(FFT). However, due to the FFT's high communication cost, PME<br/>scales poorly in parallel. We present a periodic treecode method (PTM) for electrostatic interactions in periodic boundary conditions as an<br/>alternative to PME in parallel simulations. We will present and compare structural and dynamical properties for simulations on water molecules<br/>using both PME and PTM.

Mesh free periodic parallel treecode for electrostatics in molecular simulations: An alternative to PME in parallel?

2019 Spring National Meeting

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