diff --git a/doc/src/pair_wf.rst b/doc/src/pair_wf.rst new file mode 100644 index 0000000000..e8955ebecd --- /dev/null +++ b/doc/src/pair_wf.rst @@ -0,0 +1,126 @@ +.. index:: pair_style wf + +pair_style wf command +=========================== + +Syntax +"""""" + + +.. code-block:: LAMMPS + + pair_style wf cutoff + +* cutoff = cutoff for wf interactions (distance units) + +Examples +"""""""" + + +.. code-block:: LAMMPS + + variable sigma equal 1.0 + variable epsilon equal 1.0 + variable nu equal 1.0 + variable mu equal 1.0 + variable rc equal 2.0*${sigma} + + pair_style wf ${rc} + pair_coeff 1 1 ${epsilon} ${sigma} ${nu} ${mu} ${rc} + +Description +""""""""""" + +The *wf* style computes the potential in :ref:`Wang2020 `, 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} + +with + +.. math:: + \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} + +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. + +The following coefficients must be defined for each pair of atoms +types via the :doc:`pair_coeff ` command as in the example +above, or in the data file or restart files read by the +:doc:`read_data ` or :doc:`read_restart ` +commands: + +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) +* :math:`\nu` +* :math:`\mu` +* :math:`r_c` (distance units) + +---------- + + +Styles with a *gpu*\ , *intel*\ , *kk*\ , *omp*\ , or *opt* suffix are +functionally the same as the corresponding style without the suffix. +They have been optimized to run faster, depending on your available +hardware, as discussed on the :doc:`Speed packages ` doc +page. The accelerated styles take the same arguments and should +produce the same results, except for round-off and precision issues. + +These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, +USER-OMP and OPT packages, respectively. They are only enabled if +LAMMPS was built with those packages. See the :doc:`Build package ` doc page for more info. + +You can specify the accelerated styles explicitly in your input script +by including their suffix, or you can use the :doc:`-suffix command-line switch ` when you invoke LAMMPS, or you can use the +:doc:`suffix ` command in your input script. + +See the :doc:`Speed packages ` doc page for more +instructions on how to use the accelerated styles effectively. + + +---------- + + +**Mixing, shift, table, tail correction, restart, rRESPA info**\ : + +For atom type pairs I,J and I != J, the epsilon and sigma coefficients +can be mixed. Careful is required with the cut-off radius. +The default mix value is *geometric*\ . See the "pair\_modify" command +for details. + +The :doc:`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 `, 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 ` command. + + +---------- + + +Restrictions +"""""""""""" +none + +Related commands +"""""""""""""""" + +:doc:`pair_coeff ` + +**Default:** none + + +---------- + +.. _Wang2020: + +**(Wang2020)** X. Wang, S. Ramírez-Hinestrosa, J. Dobnikar, and D. Frenkel, Phys. Chem. Chem. Phys. 22, 10624 (2020).