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paper/basic_training.pdf

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paper/basic_training.tex

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@@ -1100,7 +1100,7 @@ \subsubsection{Grid based Ewald summation}
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\begin{itemize}
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\item Grid dimensions or spacing: A fine grid would be slower, requiring interpolation and calculations for more grid points, but in principle accuracy should be higher.
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\item Screening function: The width of the Gaussian screening function can often be tuned, but the ideal width is coupled with the direct space cutoff giving limited room for tuning. In some cases alternate, non-Gaussian screening functions are available.
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\item Direcf-space cutoff: This is typically kept at or near the value used for the van der Waals cutoff.
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\item Direct-space cutoff: This is typically kept at or near the value used for the van der Waals cutoff.
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Decreasing the cutoff improves the direct space performance but increases the complexity of the reciprocal space calculations.
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\end{itemize}
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