forked from lijiext/lammps
125 lines
3.0 KiB
Plaintext
125 lines
3.0 KiB
Plaintext
.. index:: pair_style mie/cut
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pair_style mie/cut command
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==========================
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pair_style mie/cut/gpu command
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==============================
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Syntax
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""""""
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.. parsed-literal::
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pair_style mie/cut cutoff
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* cutoff = global cutoff for mie/cut interactions (distance units)
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Examples
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""""""""
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.. parsed-literal::
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pair_style mie/cut 10.0
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pair_coeff 1 1 0.72 3.40 23.00 6.66
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pair_coeff 2 2 0.30 3.55 12.65 6.00
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pair_coeff 1 2 0.46 3.32 16.90 6.31
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Description
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"""""""""""
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The *mie/cut* style computes the Mie potential, given by
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.. image:: Eqs/pair_mie.jpg
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:align: center
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Rc is the cutoff and C is a function that depends on the repulsive and
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attractive exponents, given by:
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.. image:: Eqs/pair_mie2.jpg
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:align: center
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Note that for 12/6 exponents, C is equal to 4 and the formula is the
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same as the standard Lennard-Jones potential.
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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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* epsilon (energy units)
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* sigma (distance units)
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* gammaR
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* gammaA
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* cutoff (distance units)
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The last coefficient is optional. If not specified, the global
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cutoff specified in the pair_style command is used.
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----------
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**Mixing, shift, table, tail correction, restart, rRESPA info**:
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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 mie/cut pair styles can be mixed.
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If not explicity defined, both the repulsive and attractive gamma
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exponents for different atoms will be calculated following the same
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mixing rule defined for distances. The default mix value is
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*geometric*. See the "pair_modify" command 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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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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none
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Related commands
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""""""""""""""""
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:doc:`pair_coeff <pair_coeff>`
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**Default:** none
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----------
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.. _Mie:
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**(Mie)** G. Mie, Ann Phys, 316, 657 (1903).
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.. _Avendano:
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**(Avendano)** C. Avendano, T. Lafitte, A. Galindo, C. S. Adjiman,
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G. Jackson, E. Muller, J Phys Chem B, 115, 11154 (2011).
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.. _lws: http://lammps.sandia.gov
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.. _ld: Manual.html
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.. _lc: Section_commands.html#comm
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