... | ... | @@ -258,15 +258,15 @@ When molecular species are defined, additional intramolecular terms are included |
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</a>
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Different water models have been developped which introduce a fourth virtual atom. This dummy atom is placed at a given distance $`d`$ from the oxygen atom O, on the bisector of the H-O-H angle. In these models, such as TIP4P or Dang-Chang water model, the charge and/or polarizability of the oxygen atom is placed on the dummy atom.
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Different water models have been developped which introduce a fourth virtual atom M. This dummy atom is placed at a given distance $`d`$ from the oxygen atom O, on the bisector of the H-O-H angle. In these models, such as TIP4P or Dang-Chang water model, the charge and/or polarizability of the oxygen atom is placed on the dummy atom M.
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The implementation in MW requires the definition of the dummy atom and redistributes the force on the dummy atom on the hydrogen and oxygen atoms, as described in [[Feenstra1999][6]].
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These models are usually used with RATTLE constraints to fix the O-H bonds and the H-O-H angle.
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The stress tensor calculation is done by redistributing the stress on the virtual atom onto the hydrogen and oxygen atoms as
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```math
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S = S - \vec{OM} \times \vec{F}_{O} - \vec{H_1 M} \times \vec{F}_{H_1} - \vec{H_2 M} \times \vec{F}_{H_2}
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S_{ij} = S_{ij} - r_i^{OM} F_j^{O} - r_i^{H_1M} F_j^{H_1} - r_i^{H_2M} F_j^{H_2}
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```
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where $`\vec{F}_X`$ is the redistributed force on atom X.
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where $`F_j^X`$ is the $`j`$ components of the redistributed force on atom X and $`r_i^XM`$ is the $`i`$ component of the $`\vec{XM}`$ vector.
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