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Fixed mixing rule tutorial 4 #104

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Jun 12, 2025
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Fixed mixing rule tutorial 4 #104

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4 changes: 2 additions & 2 deletions docs/sphinx/source/tutorial4/tutorial.rst
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Expand Up @@ -188,8 +188,8 @@ tutorials, with the important exception of ``pair_coeff O WALL``,
pairwise interactions were only assigned between atoms of identical
types. By default, LAMMPS calculates the pair coefficients for the
interactions between atoms of different types (i and j) by using
geometric average: :math:`\epsilon_{ij} = (\epsilon_{ii} + \epsilon_{jj})/2`,
:math:`\sigma_{ij} = (\sigma_{ii} + \sigma_{jj})/2`. However, if the default
geometric average: :math:`\epsilon_{ij} = \sqrt{\epsilon_{ii} \epsilon_{jj}}`,
:math:`\sigma_{ij} = \sqrt{\sigma_{ii} \sigma_{jj}}`. However, if the default
value of :math:`5.941\,\text{kcal/mol}` was used for :math:`\epsilon_\text{1-5}`,
the solid walls would be extremely hydrophilic, causing the water
molecules to form dense layers. As a comparison, the water-water energy
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