The optimal particle-mesh interpolation basis

H Wang and J Fang and XY Gao, JOURNAL OF CHEMICAL PHYSICS, 147, 124107 (2017).

DOI: 10.1063/1.4994857

The fast Ewald methods are widely used to compute the point-charge electrostatic interactions in molecular simulations. The key step that introduces errors in the computation is the particle-mesh interpolation. In this work, the optimal interpolation basis is derived by minimizing the estimated error of the fast Ewald method. The basis can be either general or model specific, depending on whether or not the charge correlation has been taken into account. By using the TIP3P water as an example system, we demonstrate that the general optimal basis is always more accurate than the B-spline basis in the investigated parameter range, while the computational cost is at most 5% more expensive. In some cases, the optimal basis is found to be two orders of magnitude more accurate. The model specific optimal basis further improves the accuracy of the general optimal basis, but requires more computational effort in the optimization, and may not be transferable to systems with different charge correlations. Therefore, the choice between the general and model specific optimal bases is a trade-off between the generality and the accuracy. Published by AIP Publishing.

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