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update dipole pair style examples and docs

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Axel Kohlmeyer
2022-10-17 19:05:17 -04:00
parent 61c649fccb
commit a746e4f2c0
1 changed files with 27 additions and 18 deletions
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doc/src/pair_dipole.rst
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@ -58,22 +58,26 @@ Examples
.. code-block:: LAMMPS
pair_style lj/cut/dipole/cut 10.0
pair_style lj/cut/dipole/cut 2.5 5.0
pair_coeff * * 1.0 1.0
pair_coeff 2 3 1.0 1.0 2.5 4.0
pair_coeff 2 3 0.8 1.0 2.5 4.0
pair_style lj/sf/dipole/sf 9.0
pair_coeff * * 1.0 1.0
pair_coeff 2 3 1.0 1.0 2.5 4.0 scale 0.5
pair_coeff 2 3 1.0 1.0 2.5 4.0
pair_coeff 2 3 0.8 1.0 2.5 4.0
pair_style lj/cut/dipole/long 10.0
pair_style lj/cut/dipole/long 2.5 3.5
pair_coeff * * 1.0 1.0
pair_coeff 2 3 1.0 1.0 2.5 4.0
pair_coeff 2 3 0.8 1.0 3.0
pair_style lj/long/dipole/long long long 3.5 10.0
pair_style lj/long/dipole/long long long 3.5
pair_coeff * * 1.0 1.0
pair_coeff 2 3 1.0 1.0 2.5 4.0
pair_coeff 2 3 0.8 1.0
pair_style lj/long/dipole/long cut long 2.5 3.5
pair_coeff * * 1.0 1.0
pair_coeff 2 3 0.8 1.0 3.0
Description
"""""""""""
@ -254,23 +258,28 @@ long-range LJ interactions, the :doc:`kspace_style ewald/disp
----------
The following coefficients must be defined for each pair of atoms
types via the :doc:`pair_coeff <pair_coeff>` command as in the examples
above, or in the data file or restart files read by the
:doc:`read_data <read_data>` or :doc:`read_restart <read_restart>`
commands, or by mixing as described below:
The following coefficients must be defined for each pair of atoms types
via the :doc:`pair_coeff <pair_coeff>` command as in the examples above,
or in the data file or restart files read by the :doc:`read_data
<read_data>` or :doc:`read_restart <read_restart>` commands, or by
mixing as described below:
* :math:`\epsilon` (energy units)
* :math:`\sigma` (distance units)
* cutoff1 (distance units)
* cutoff2 (distance units)
The latter 2 coefficients are optional. If not specified, the global
LJ and Coulombic cutoffs specified in the pair_style command are used.
If only one cutoff is specified, it is used as the cutoff for both LJ
and Coulombic interactions for this type pair. If both coefficients
are specified, they are used as the LJ and Coulombic cutoffs for this
type pair.
The latter 2 coefficients are optional. If not specified, the global LJ
and Coulombic cutoffs specified in the pair_style command are used. If
only one cutoff is specified, it is used as the cutoff for both LJ and
Coulombic interactions for this type pair. If both coefficients are
specified, they are used as the LJ and Coulombic cutoffs for this type
pair. When using a long-rang Coulomb solver, only a global Coulomb
cutoff may be used and only the LJ cutoff may be changed with the
:doc:`pair_coeff <pair_coeff>` command. When using the
*lj/long/dipole/long* pair style with *long* *long* setting, only a
single global cutoff may be provided and no cutoff for the
:doc:`pair_coeff <pair_coeff>` command.
----------