reformat to have shorter lines
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@ -25,7 +25,13 @@ Examples
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Description
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Description
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"""""""""""
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"""""""""""
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The *wf/cut* (Wang-Frenkel) style computes LJ-like potentials as described in :ref:`Wang2020 <Wang2020>`. This potential is by construction finite ranged and it vanishes quadratically at the cutoff distance, avoiding truncation, shifting, interpolation and other typical procedures with the LJ potential. The *wf/cut* can be used when a typical short-ranged potential with attraction is required. The potential is given by which is given by:
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The *wf/cut* (Wang-Frenkel) style computes LJ-like potentials as
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described in :ref:`Wang2020 <Wang2020>`. This potential is by
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construction finite ranged and it vanishes quadratically at the cutoff
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distance, avoiding truncation, shifting, interpolation and other typical
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procedures with the LJ potential. The *wf/cut* can be used when a
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typical short-ranged potential with attraction is required. The
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potential is given by which is given by:
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.. math::
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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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\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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@ -40,9 +46,13 @@ and
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.. math::
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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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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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:math:`r_c` is the cutoff.
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Comparison of the untruncated Lennard-Jones 12-6 potential (red curve), and the WF potentials with :math:`\mu=1` and :math:`\nu=1` are shown in the figure below. The blue curve has :math:`r_c =2.0` and the green curve has :math:`r_c =1.2` and can be used to describe colloidal interactions.
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Comparison of the untruncated Lennard-Jones 12-6 potential (red curve),
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and the WF potentials with :math:`\mu=1` and :math:`\nu=1` are shown in
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the figure below. The blue curve has :math:`r_c =2.0` and the green
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curve has :math:`r_c =1.2` and can be used to describe colloidal
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interactions.
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.. image:: JPG/WF_LJ.jpg
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.. image:: JPG/WF_LJ.jpg
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:align: center
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:align: center
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@ -56,16 +66,18 @@ commands:
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* :math:`\epsilon` (energy units)
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* :math:`\epsilon` (energy units)
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* :math:`\sigma` (distance units)
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* :math:`\sigma` (distance units)
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* :math:`\nu`
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* :math:`\nu`
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* :math:`\mu`
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* :math:`\mu`
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* :math:`r_c` (distance units)
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* :math:`r_c` (distance units)
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The last coefficient is optional. If not specified, the global cutoff given in the pair_style command is used.
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The last coefficient is optional. If not specified, the global cutoff
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The exponents :math:`\nu` and :math:`\mu` are positive integers, usually set to 1. There is usually little to be gained by choosing other values of :math:`\nu` and :math:`\mu` (See discussion in :ref:`Wang2020 <Wang2020>`)
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given in the pair_style command is used. The exponents :math:`\nu` and
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:math:`\mu` are positive integers, usually set to 1. There is usually
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little to be gained by choosing other values of :math:`\nu` and
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:math:`\mu` (See discussion in :ref:`Wang2020 <Wang2020>`)
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----------
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----------
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**Mixing, shift, table, tail correction, restart, rRESPA info**\ :
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**Mixing, shift, table, tail correction, restart, rRESPA info**\ :
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This pair style does not support the :doc:`pair_modify <pair_modify>`
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This pair style does not support the :doc:`pair_modify <pair_modify>`
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@ -74,16 +86,15 @@ mixing and table options.
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The :doc:`pair_modify <pair_modify>` tail option is not relevant
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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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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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This pair style writes its information to :doc:`binary restart files
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to be specified in an input script that reads a restart file.
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<restart>`, so pair_style and pair_coeff commands do not need to be
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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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This pair style does not support the use of the *inner*\ , *middle*\ ,
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and *outer* keywords of the :doc:`run_style respa <run_style>` command.
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----------
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----------
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Restrictions
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Restrictions
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""""""""""""
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""""""""""""
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This pair style can only be used if LAMMPS was built with the
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This pair style can only be used if LAMMPS was built with the
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