@@ -35,6 +35,10 @@ These lines are used to define the most basic parameters, including the
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atom, bond, and angle styles, as well as interaction
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potential. Here, ``lj/cut/tip4p/long `` imposes a Lennard-Jones potential with
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a cut-off at :math: `12 \,\text {Å}` and a long-range Coulomb potential.
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+ The parameters ``O ``, ``H ``, ``O-H ``, and ``H-O-H `` correspond
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+ respectively to the oxygens, hydrogens, O-H bonds, and H-O-H angle constraints of
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+ the water molecules; their definitions, provided by the ``labelmap `` commands,
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+ will be clarified below.
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.. include :: ../shared/needhelp.rst
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@@ -189,10 +193,10 @@ 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} = \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: `1.472 \,\text {kcal/mol}` was used for :math: `\epsilon _\text {1 - 5 }`,
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+ value of :math: `1.472 \,\text {kcal/mol}` was used for :math: `\epsilon _\text {O-WALL }`,
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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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- :math: `\epsilon _\text {1 - 1 }` is only :math: `0.185199 \,\text {kcal/mol}`. Therefore,
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+ :math: `\epsilon _\text {O-O }` is only :math: `0.185199 \,\text {kcal/mol}`. Therefore,
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to make the walls less hydrophilic, the value of
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:math: `\epsilon _\text {O-WALL}` was reduced.
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