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

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This commit is contained in:
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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19
doc/src/fix_shake.rst
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@ -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

4
doc/src/neigh_modify.rst
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@ -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