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doc/src/pair_wf.rst
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doc/src/pair_wf.rst
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.. index:: pair_style wf
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pair_style wf command
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===========================
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Syntax
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""""""
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.. code-block:: LAMMPS
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pair_style wf cutoff
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* cutoff = cutoff for wf interactions (distance units)
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Examples
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""""""""
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.. code-block:: LAMMPS
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variable sigma equal 1.0
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variable epsilon equal 1.0
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variable nu equal 1.0
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variable mu equal 1.0
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variable rc equal 2.0*${sigma}
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pair_style wf ${rc}
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pair_coeff 1 1 ${epsilon} ${sigma} ${nu} ${mu} ${rc}
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Description
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"""""""""""
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The *wf* style computes the potential in :ref:`Wang2020 <Wang2020>`, which is given by:
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.. math::
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\phi(r)= \epsilon \alpha \left(\left[{\sigma\over r}\right]^{2\mu} -1 \right)\left(\left[{r_c\over r}\right]^{2\mu}-1\right)^{2\nu}
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with
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.. math::
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\alpha=2\nu\left(\frac{r_c}{\sigma}\right)^{2\mu}\left[\frac{1+2\nu}{2\nu\left[(r_c/\sigma)^{2\mu}-1\right]}\right]^{2\nu+1}
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and
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.. math::
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r_{min}=r_c\left[\frac{1+2\nu}{1+2\nu(r_c/\sigma)^{2\nu}}\right]^{1/{2\nu}}
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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 example
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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:
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* :math:`\epsilon` (energy units)
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* :math:`\sigma` (distance units)
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* :math:`\nu`
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* :math:`\mu`
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* :math:`r_c` (distance units)
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----------
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Styles with a *gpu*\ , *intel*\ , *kk*\ , *omp*\ , or *opt* suffix are
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functionally the same as the corresponding style without the suffix.
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They have been optimized to run faster, depending on your available
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hardware, as discussed on the :doc:`Speed packages <Speed_packages>` doc
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page. The accelerated styles take the same arguments and should
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produce the same results, except for round-off and precision issues.
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These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
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USER-OMP and OPT packages, respectively. They are only enabled if
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LAMMPS was built with those packages. See the :doc:`Build package <Build_package>` doc page for more info.
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You can specify the accelerated styles explicitly in your input script
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by including their suffix, or you can use the :doc:`-suffix command-line switch <Run_options>` when you invoke LAMMPS, or you can use the
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:doc:`suffix <suffix>` command in your input script.
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See the :doc:`Speed packages <Speed_packages>` doc page for more
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instructions on how to use the accelerated styles effectively.
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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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can be mixed. Careful is required with the cut-off radius.
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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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The :doc:`pair_modify <pair_modify>` tail option is not relevant
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for this pair style as it goes to zero at the cut-off radius.
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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 does not support the use of the *inner*\ , *middle*\ , and *outer*
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keywords of the :doc:`run_style respa <run_style>` command.
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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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.. _Wang2020:
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**(Wang2020)** X. Wang, S. Ramírez-Hinestrosa, J. Dobnikar, and D. Frenkel, Phys. Chem. Chem. Phys. 22, 10624 (2020).
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