106 lines
2.8 KiB
ReStructuredText
106 lines
2.8 KiB
ReStructuredText
.. index:: pair_style lj96/cut
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.. index:: pair_style lj96/cut/gpu
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.. index:: pair_style lj96/cut/omp
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pair_style lj96/cut command
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===========================
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Accelerator Variants: *lj96/cut/gpu*, *lj96/cut/omp*
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Syntax
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""""""
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.. code-block:: LAMMPS
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pair_style lj96/cut cutoff
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* cutoff = global cutoff for lj96/cut interactions (distance units)
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Examples
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""""""""
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.. code-block:: LAMMPS
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pair_style lj96/cut 2.5
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pair_coeff * * 1.0 1.0 4.0
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pair_coeff 1 1 1.0 1.0
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Description
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"""""""""""
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The *lj96/cut* style compute a 9/6 Lennard-Jones potential, instead
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of the standard 12/6 potential, given by
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.. math::
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E = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{9} -
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\left(\frac{\sigma}{r}\right)^6 \right]
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\qquad r < r_c
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:math:`r_c` is the cutoff.
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The following coefficients must be defined for each pair of atoms
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types via the :doc:`pair_coeff <pair_coeff>` command as in the examples
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above, or in the data file or restart files read by the
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:doc:`read_data <read_data>` or :doc:`read_restart <read_restart>`
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commands, or by mixing as described below:
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* :math:`\epsilon` (energy units)
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* :math:`\sigma` (distance units)
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* cutoff (distance units)
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The last coefficient is optional. If not specified, the global LJ
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cutoff specified in the pair_style command is used.
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----------
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.. include:: accel_styles.rst
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----------
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Mixing, shift, table, tail correction, restart, rRESPA info
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"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
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For atom type pairs I,J and I != J, the epsilon and sigma coefficients
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and cutoff distance for all of the lj/cut pair styles can be mixed.
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The default mix value is *geometric*\ . See the "pair_modify" command
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for details.
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This pair style supports the :doc:`pair_modify <pair_modify>` shift
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option for the energy of the pair interaction.
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The :doc:`pair_modify <pair_modify>` table option is not relevant
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for this pair style.
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This pair style supports the :doc:`pair_modify <pair_modify>` tail
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option for adding a long-range tail correction to the energy and
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pressure of the pair interaction.
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This pair style writes its information to :doc:`binary restart files <restart>`, so pair_style and pair_coeff commands do not need
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to be specified in an input script that reads a restart file.
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This pair style supports the use of the *inner*, *middle*, and *outer*
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keywords of the :doc:`run_style respa <run_style>` command, meaning the
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pairwise forces can be partitioned by distance at different levels of
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the rRESPA hierarchy. See the :doc:`run_style <run_style>` command for
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details.
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----------
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Restrictions
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""""""""""""
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This pair style is part of the EXTRA-PAIR package. It is only enabled if
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LAMMPS was built with that package. See the
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:doc:`Build package <Build_package>` page for more info.
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Related commands
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""""""""""""""""
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:doc:`pair_coeff <pair_coeff>`
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Default
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"""""""
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none
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