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make docs consistent with rest of manual and rephrase fix shake changes

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Axel Kohlmeyer
2024-07-26 17:23:46 -04:00
parent df4ae41283
commit 343d600410
2 changed files with 13 additions and 10 deletions
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doc/src/fix_shake.rst
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@ -139,12 +139,15 @@ constrained if its type is in the list.
.. versionchanged:: TBD
The types may be given as typelabels for as long as none of the
typelabels are called *b*, *a*, *t*, or *m*. In those cases the type
arguments would be ambiguous and thus support for typelabels will be
disabled instead.
The types may be given as type labels *only* if there is no atom, bond,
or angle type label named *b*, *a*, *t*, or *m* defined in the
simulation. In that is the case, type labels cannot be used as
constraint type index with these two fixes because the type labels would
be incorrectly treated as a new type of constraint instead. Thus,
LAMMPS will print a warning and type label handling is disabled and
numeric types must be used.
For all constraints, a particular bond is only constrained if both
For all constraints, a particular bond is only constrained if *both*
atoms in the bond are in the group specified with the SHAKE fix.
The degrees-of-freedom removed by SHAKE bonds and angles are accounted