@@ -258,9 +258,11 @@ When molecular species are defined, additional intramolecular terms are included
...
@@ -258,9 +258,11 @@ When molecular species are defined, additional intramolecular terms are included
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 instead placed on the dummy atom.
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 instead placed on the dummy atom.
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]].
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]].
The stress tensor is also modified to take the redistribution of forces into account.
These models are usually used with RATTLE constraints to fix the O-H bonds and the H-O-H angle.
These models are usually used with RATTLE constraints to fix the O-H bonds and the H-O-H angle.
NB : The stress tensor calculation for these models is not yet implemented. NPT or stress tensor calculations will raise errors.
