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working on the manual

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Daniele
2021-11-12 10:32:04 +01:00
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51
doc/src/pair_smatb.rst
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@ -34,9 +34,9 @@ given by
.. math::
E = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} -
\left(\frac{\sigma}{r}\right)^6 \right]
\qquad r < r_c
E_i =
\sum_{j,R_{ij}\leq R_c} A e^{-p \left(\frac{R_{ij}}{R_{0}}-1\right)}
-\sqrt{\sum_{j,R_{ij}\leq R_c}\Xi^2 e^{-2q\left(\frac{R_{ij}}{R_{0}}-1\right)}}.
:math:`r_c` is the cutoff.
@ -62,43 +62,6 @@ distance for the potential, not as the energy minimum at :math:`2^{\frac{1}{6}}
The last coefficient is optional. If not specified, the global
LJ cutoff specified in the pair_style command are used.
----------
A version of these styles with a soft core, *lj/cut/soft*, suitable
for use in free energy calculations, is part of the FEP package and
is documented with the :doc:`pair_style */soft <pair_fep_soft>`
styles.
----------
.. include:: accel_styles.rst
----------
Mixing, shift, table, tail correction, restart, rRESPA info
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
For atom type pairs I,J and I != J, the epsilon and sigma coefficients
and cutoff distance for all of the lj/cut pair styles can be mixed.
The default mix value is *geometric*. See the "pair_modify" command
for details.
All of the *lj/cut* pair styles support the
:doc:`pair_modify <pair_modify>` shift option for the energy of the
Lennard-Jones portion of the pair interaction.
All of the *lj/cut* pair styles support the
:doc:`pair_modify <pair_modify>` tail option for adding a long-range
tail correction to the energy and pressure for the Lennard-Jones
portion of the pair interaction.
All of the *lj/cut* pair styles write their 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.
The *lj/cut* pair styles support the use of the
*inner*, *middle*, and *outer* keywords of the :doc:`run_style respa <run_style>` command, meaning the pairwise forces can be
partitioned by distance at different levels of the rRESPA hierarchy.
The other styles only support the *pair* keyword of run_style respa.
See the :doc:`run_style <run_style>` command for details.
----------
@ -107,14 +70,6 @@ Related commands
""""""""""""""""
* :doc:`pair_coeff <pair_coeff>`
* :doc:`pair_style lj/cut/coul/cut <pair_lj_cut_coul>`
* :doc:`pair_style lj/cut/coul/debye <pair_lj_cut_coul>`
* :doc:`pair_style lj/cut/coul/dsf <pair_lj_cut_coul>`
* :doc:`pair_style lj/cut/coul/long <pair_lj_cut_coul>`
* :doc:`pair_style lj/cut/coul/msm <pair_lj_cut_coul>`
* :doc:`pair_style lj/cut/coul/wolf <pair_lj_cut_coul>`
* :doc:`pair_style lj/cut/tip4p/cut <pair_lj_cut_tip4p>`
* :doc:`pair_style lj/cut/tip4p/long <pair_lj_cut_tip4p>`
Default
"""""""