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add note that pair_coeff settings used for fix adapt must be set explicitly

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This commit is contained in:
Axel Kohlmeyer
2024-11-14 15:26:46 -05:00
parent 9c290a0fac
commit e3e502f095
2 changed files with 24 additions and 6 deletions
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8
doc/src/fix_adapt.rst
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@ -119,6 +119,14 @@ style supports it. Note that the :doc:`pair_style <pair_style>` and
to specify these parameters initially; the fix adapt command simply to specify these parameters initially; the fix adapt command simply
overrides the parameters. overrides the parameters.
.. note::
Pair_coeff settings must be made **explicitly** in order for fix
adapt to be able to change them. Settings inferred from mixing
are not suitable. If necessary all mixed settings can be output
to a file using the :doc:`write_coeff command <write_coeff>` and
then the desired mixed pair_coeff settings copied from that file.
The *pstyle* argument is the name of the pair style. If The *pstyle* argument is the name of the pair style. If
:doc:`pair_style hybrid or hybrid/overlay <pair_hybrid>` is used, :doc:`pair_style hybrid or hybrid/overlay <pair_hybrid>` is used,
*pstyle* should be a sub-style name. If there are multiple *pstyle* should be a sub-style name. If there are multiple

22
doc/src/fix_adapt_fep.rst
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@ -116,12 +116,22 @@ style supports it. Note that the :doc:`pair_style <pair_style>` and
to specify these parameters initially; the fix adapt command simply to specify these parameters initially; the fix adapt command simply
overrides the parameters. overrides the parameters.
The *pstyle* argument is the name of the pair style. If :doc:`pair_style hybrid or hybrid/overlay <pair_hybrid>` is used, *pstyle* should be .. note::
a sub-style name. For example, *pstyle* could be specified as "soft"
or "lubricate". The *pparam* argument is the name of the parameter to Pair_coeff settings must be made **explicitly** in order for fix
change. This is the current list of pair styles and parameters that adapt/fep to be able to change them. Settings inferred from mixing
can be varied by this fix. See the doc pages for individual pair are not suitable. If necessary all mixed settings can be output
styles and their energy formulas for the meaning of these parameters: to a file using the :doc:`write_coeff command <write_coeff>` and
then the desired mixed pair_coeff settings copied from that file.
The *pstyle* argument is the name of the pair style. If
:doc:`pair_style hybrid or hybrid/overlay <pair_hybrid>` is used,
*pstyle* should be a sub-style name. For example, *pstyle* could be
specified as "soft" or "lubricate". The *pparam* argument is the name
of the parameter to change. This is the current list of pair styles and
parameters that can be varied by this fix. See the doc pages for
individual pair styles and their energy formulas for the meaning of
these parameters:
+------------------------------------------------------------------------------+-------------------------+------------+ +------------------------------------------------------------------------------+-------------------------+------------+
| :doc:`born <pair_born>` | a,b,c | type pairs | | :doc:`born <pair_born>` | a,b,c | type pairs |