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Simon Gravelle
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fixed mixing rule tutorial 4
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lammps-tutorials.tex

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@@ -2420,8 +2420,8 @@ \subsubsection{System preparation}
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pairwise interactions were only assigned between atoms of identical
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types. By default, LAMMPS calculates the pair coefficients for the
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interactions between atoms of different types (i and j) by using
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geometric average: $\epsilon_{ij} = (\epsilon_{ii} + \epsilon_{jj})/2$,
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$\sigma_{ij} = (\sigma_{ii} + \sigma_{jj})/2$. However, if the default
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geometric average: $\epsilon_{ij} = \sqrt{\epsilon_{ii} \epsilon_{jj}}$,
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$\sigma_{ij} = \sqrt{\sigma_{ii} \sigma_{jj}}$. However, if the default
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value of $5.941\,\text{kcal/mol}$ was used for $\epsilon_\text{1-5}$,
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the solid walls would be extremely hydrophilic, causing the water
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molecules to form dense layers. As a comparison, the water-water energy

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