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Highly ordered systems are a difficult test for the pairwise systems in that they lack the periodicity inherent to the Ewald summation. As expected, the energy gap agreement with SPME reduces for the {\sc sp} and {\sc sf} with parameters that were perfectly acceptable for the disordered liquid system. Moving to higher $R_\textrm{c}$ remedies this degraded performance, though at increase in computational cost. However, the dynamics of this crystalline system (both in magnitude and direction) are little affected. Both methods still reproduce the Ewald behavior with the same parameter recommendations from the previous section. |
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It is also worth noting that RF exhibits a slightly improved energy gap results over the liquid water system. This can be rationalized by noting that the ice I$_\textrm{c}$ is |
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It is also worth noting that RF exhibits a slightly improved energy gap results over the liquid water system. One possible explanation is that the ice I$_\textrm{c}$ crystal is ordered such that the net dipole moment of the crystal is zero. With $\epsilon_\textrm{S} = \infty$, the reaction field incorporates this structural organization by actively enforcing a zeroed dipole moment within each cutoff sphere. |
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\section{\label{app-melt}NaCl Melt} |
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\end{tabular} |
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\label{tab:meltAng} |
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\end{table} |
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\section{\label{app-salt}NaCl Crystal} |
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