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Simon Gravelle
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fixed mixing rule tutorial 4
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docs/sphinx/source/tutorial4/tutorial.rst

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@@ -188,8 +188,8 @@ tutorials, with the important exception of ``pair_coeff O WALL``,
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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: :math:`\epsilon_{ij} = (\epsilon_{ii} + \epsilon_{jj})/2`,
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:math:`\sigma_{ij} = (\sigma_{ii} + \sigma_{jj})/2`. However, if the default
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geometric average: :math:`\epsilon_{ij} = \sqrt{\epsilon_{ii} \epsilon_{jj}}`,
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:math:`\sigma_{ij} = \sqrt{\sigma_{ii} \sigma_{jj}}`. However, if the default
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value of :math:`5.941\,\text{kcal/mol}` was used for :math:`\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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