Optimizing working parameters of the smooth particle mesh Ewald algorithm in terms of accuracy and efficiency.

@article{Wang2010OptimizingWP,
  title={Optimizing working parameters of the smooth particle mesh Ewald algorithm in terms of accuracy and efficiency.},
  author={Han Wang and Florian Dommert and Christian Holm},
  journal={The Journal of chemical physics},
  year={2010},
  volume={133 3},
  pages={034117}
}
We construct an accurate error estimate for the root mean square force error of the smooth particle mesh Ewald (SPME) algorithm, which is often used for molecular dynamics simulations, where charge configurations under periodic boundary conditions require considerable amounts of CPU time. The error estimates are provided for the ik- as well as analytical force differentiation schemes, and their validity is tested for a random homogeneous sample system. Finally, we demonstrate that it is… CONTINUE READING
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