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reformat to have shorter lines

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Axel Kohlmeyer
2021-01-28 03:43:56 -05:00
parent cafabbd550
commit e3cc058c74
1 changed files with 24 additions and 13 deletions
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37
doc/src/pair_wf_cut.rst
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@ -25,7 +25,13 @@ Examples
Description
"""""""""""
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:
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:
.. math::
\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}
@ -40,9 +46,13 @@ and
.. math::
r_{min}=r_c\left[\frac{1+2\nu}{1+2\nu(r_c/\sigma)^{2\nu}}\right]^{1/{2\nu}}
:math:`r_c` is the cutoff.
:math:`r_c` is the cutoff.
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.
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.
.. image:: JPG/WF_LJ.jpg
:align: center
@ -56,16 +66,18 @@ commands:
* :math:`\epsilon` (energy units)
* :math:`\sigma` (distance units)
* :math:`\nu`
* :math:`\nu`
* :math:`\mu`
* :math:`r_c` (distance units)
The last coefficient is optional. If not specified, the global cutoff given in the pair_style command is used.
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>`)
The last coefficient is optional. If not specified, the global cutoff
given in the pair_style command is used. 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>`)
----------
**Mixing, shift, table, tail correction, restart, rRESPA info**\ :
This pair style does not support the :doc:`pair_modify <pair_modify>`
@ -74,16 +86,15 @@ mixing and table options.
The :doc:`pair_modify <pair_modify>` tail option is not relevant
for this pair style as it goes to zero at the cut-off radius.
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 does not support the use of the *inner*\ , *middle*\ , and *outer*
keywords of the :doc:`run_style respa <run_style>` command.
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 does not support the use of the *inner*\ , *middle*\ ,
and *outer* keywords of the :doc:`run_style respa <run_style>` command.
----------
Restrictions
""""""""""""
This pair style can only be used if LAMMPS was built with the