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clarify how new pair style command works

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Steve Plimpton
2022-02-21 10:21:28 -07:00
parent 01bbb28418
commit ed575ee664
1 changed files with 21 additions and 10 deletions
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31
doc/src/pair_style.rst
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@ -67,20 +67,31 @@ If the pair_style command has a cutoff argument, it sets global
cutoffs for all pairs of atom types. The distance(s) can be smaller
or larger than the dimensions of the simulation box.
Typically, the global cutoff value can be overridden for a specific
pair of atom types by the :doc:`pair_coeff <pair_coeff>` command. The
pair style settings (including global cutoffs) can be changed by a
subsequent pair_style command using the same style. This will reset
the cutoffs for all atom type pairs, including those previously set
explicitly by a :doc:`pair_coeff <pair_coeff>` command. The exceptions
to this are that pair_style *table* and *hybrid* settings cannot be
reset. A new pair_style command for these styles will wipe out all
previously specified pair_coeff values.
In many cases, the global cutoff value can be overridden for a
specific pair of atom types by the :doc:`pair_coeff <pair_coeff>`
command.
If a new pair_style command is specified with a new style, all
previous :doc:`pair_coeff <pair_coeff>` and :doc:`pair_modify
<pair_modify>` command settings are erased; those commands must be
re-specified if necessary.
If a new pair_style command is specified with the same style, then
only the global settings in that command are reset. Any previous
doc:`pair_coeff <pair_coeff>` and :doc:`pair_modify <pair_modify>`
command settings are preserved. This makes it easy, for example, to
only change the global cutoff if desired.
Two exceptions to this are the pair_style *table* and *hybrid*
commands. A new pair_style command for these styles will wipe out all
previously specified pair_coeff or pair_modify values, including for
the sub-styles of the *hybrid* command.
----------
Here is an alphabetic list of pair styles defined in LAMMPS. They are
also listed in more compact form on the :doc:`Commands pair <Commands_pair>` doc page.
also listed in more compact form on the :doc:`Commands pair
<Commands_pair>` doc page.
Click on the style to display the formula it computes, any additional
arguments specified in the pair_style command, and coefficients