diff --git a/doc/src/fix_shake.rst b/doc/src/fix_shake.rst index 3d1e57fcd8..a81b797a29 100644 --- a/doc/src/fix_shake.rst +++ b/doc/src/fix_shake.rst @@ -27,9 +27,9 @@ Syntax .. parsed-literal:: - *b* values = one or more bond types (may use typelabels) - *a* values = one or more angle types (may use typelabels) - *t* values = one or more atom types (may use typelabels) + *b* values = one or more bond types (may use type labels) + *a* values = one or more angle types (may use type labels) + *t* values = one or more atom types (may use type labels) *m* value = one or more mass values * zero or more keyword/value pairs may be appended @@ -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 diff --git a/doc/src/neigh_modify.rst b/doc/src/neigh_modify.rst index 8182d69db1..63d7221c70 100644 --- a/doc/src/neigh_modify.rst +++ b/doc/src/neigh_modify.rst @@ -32,7 +32,7 @@ Syntax group-ID = only build pair neighbor lists for atoms in this group *exclude* values: *type* M N - M,N = exclude if one atom in pair is type M, other is type N (M and N may be typelabels) + M,N = exclude if one atom in pair is type M, other is type N (M and N may be type labels) *group* group1-ID group2-ID group1-ID,group2-ID = exclude if one atom is in 1st group, other in 2nd *molecule/intra* group-ID @@ -161,7 +161,7 @@ sample scenarios where this is useful: .. versionchanged:: TBD - Support for typelabels was added. + Support for type labels was added. The *exclude type* option turns off the pairwise interaction if one atom is of type M and the other of type N. M can equal N. The *exclude