99 lines
2.4 KiB
ReStructuredText
99 lines
2.4 KiB
ReStructuredText
.. index:: pair_style yukawa
|
|
.. index:: pair_style yukawa/gpu
|
|
.. index:: pair_style yukawa/omp
|
|
.. index:: pair_style yukawa/kk
|
|
|
|
pair_style yukawa command
|
|
=========================
|
|
|
|
Accelerator Variants: *yukawa/gpu*, *yukawa/omp*, *yukawa/kk*
|
|
|
|
Syntax
|
|
""""""
|
|
|
|
.. code-block:: LAMMPS
|
|
|
|
pair_style yukawa kappa cutoff
|
|
|
|
* kappa = screening length (inverse distance units)
|
|
* cutoff = global cutoff for Yukawa interactions (distance units)
|
|
|
|
Examples
|
|
""""""""
|
|
|
|
.. code-block:: LAMMPS
|
|
|
|
pair_style yukawa 2.0 2.5
|
|
pair_coeff 1 1 100.0 2.3
|
|
pair_coeff * * 100.0
|
|
|
|
Description
|
|
"""""""""""
|
|
|
|
Style *yukawa* computes pairwise interactions with the formula
|
|
|
|
.. math::
|
|
|
|
E = A \frac{e^{- \kappa r}}{r} \qquad r < r_c
|
|
|
|
:math:`r_c` is the cutoff.
|
|
|
|
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:
|
|
|
|
* A (energy\*distance units)
|
|
* cutoff (distance units)
|
|
|
|
The last coefficient is optional. If not specified, the global yukawa
|
|
cutoff is used.
|
|
|
|
----------
|
|
|
|
.. include:: accel_styles.rst
|
|
|
|
----------
|
|
|
|
Mixing, shift, table, tail correction, restart, rRESPA info
|
|
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
|
|
|
|
For atom type pairs I,J and I != J, the A coefficient and cutoff
|
|
distance for this pair style can be mixed. A is an energy value mixed
|
|
like a LJ epsilon. The default mix value is *geometric*\ . See the
|
|
"pair_modify" command for details.
|
|
|
|
This pair style supports the :doc:`pair_modify <pair_modify>` shift
|
|
option for the energy of the pair interaction.
|
|
|
|
The :doc:`pair_modify <pair_modify>` table option is not relevant
|
|
for this pair style.
|
|
|
|
This pair style does not support the :doc:`pair_modify <pair_modify>`
|
|
tail option for adding long-range tail corrections to energy and
|
|
pressure.
|
|
|
|
This pair style writes its information to :doc:`binary restart files <restart>`, so pair_style and pair_coeff commands do not need
|
|
to be specified in an input script that reads a restart file.
|
|
|
|
This pair style can only be used via the *pair* keyword of the
|
|
:doc:`run_style respa <run_style>` command. It does not support the
|
|
*inner*, *middle*, *outer* keywords.
|
|
|
|
----------
|
|
|
|
Restrictions
|
|
""""""""""""
|
|
none
|
|
|
|
Related commands
|
|
""""""""""""""""
|
|
|
|
:doc:`pair_coeff <pair_coeff>`
|
|
|
|
Default
|
|
"""""""
|
|
|
|
none
|