Update pair_body_rounded_polyhedron docs

This commit is contained in:
Richard Berger 2020-02-14 09:52:06 +01:00
parent b1493d651f
commit 7b32b1e595
2 changed files with 35 additions and 22 deletions

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@ -115,7 +115,7 @@ or in the data file read by the :doc:`read_data <read_data>` command:
* :math:`k_n` (energy/distance\^2 units)
* :math:`k_{na}` (energy/distance\^2 units)
Effectively, :math:`k_n` and :math:`k_na` are the slopes of the red lines in the plot
Effectively, :math:`k_n` and :math:`k_{na}` are the slopes of the red lines in the plot
above for force versus surface separation, for :math:`\delta_n < 0` and
:math:`0 < \delta_n < r_c` respectively.

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@ -1,16 +1,18 @@
.. index:: pair\_style body/rounded/polyhedron
.. index:: pair_style body/rounded/polyhedron
pair\_style body/rounded/polyhedron command
===========================================
pair_style body/rounded/polyhedron command
==========================================
Syntax
""""""
.. parsed-literal::
.. code-block:: LAMMPS
pair_style body/rounded/polyhedron c_n c_t mu delta_ua cutoff
.. parsed-literal::
c_n = normal damping coefficient
c_t = tangential damping coefficient
mu = normal friction coefficient during gross sliding
@ -21,10 +23,10 @@ Examples
""""""""
.. parsed-literal::
.. code-block:: LAMMPS
pair_style body/rounded/polyhedron 20.0 5.0 0.0 1.0 0.5
pair_coeff \* \* 100.0 1.0
pair_coeff * * 100.0 1.0
pair_coeff 1 1 100.0 1.0
Description
@ -33,7 +35,8 @@ Description
Style *body/rounded/polygon* is for use with 3d models of body
particles of style *rounded/polyhedron*\ . It calculates pairwise
body/body interactions which can include body particles modeled as
1-vertex spheres with a specified diameter. See the :doc:`Howto body <Howto_body>` doc page for more details on using body
1-vertex spheres with a specified diameter. See the
:doc:`Howto body <Howto_body>` doc page for more details on using body
rounded/polyhedron particles.
This pairwise interaction between the rounded polyhedra is described
@ -54,26 +57,35 @@ separation of their respective rounded surfaces, not by the separation
of the vertices, edges, and faces themselves.
This means that the specified cutoff in the pair\_style command is the
cutoff distance, r\_c, for the surface separation, \delta\_n (see figure
cutoff distance, :math:`r_c`, for the surface separation, :math:`\delta_n` (see figure
below). This is the distance at which two particles no longer
interact. If r\_c is specified as 0.0, then it is a contact-only
interact. If :math:`r_c` is specified as 0.0, then it is a contact-only
interaction. I.e. the two particles must overlap in order to exert a
repulsive force on each other. If r\_c > 0.0, then the force between
repulsive force on each other. If :math:`r_c > 0.0`, then the force between
two particles will be attractive for surface separations from 0 to
r\_c, and repulsive once the particles overlap.
:math:`r_c`, and repulsive once the particles overlap.
Note that unlike for other pair styles, the specified cutoff is not
the distance between the centers of two particles at which they stop
interacting. This center-to-center distance depends on the shape and
size of the two particles and their relative orientation. LAMMPS
takes that into account when computing the surface separation distance
and applying the r\_c cutoff.
and applying the :math:`r_c` cutoff.
The forces between vertex-vertex, vertex-edge, vertex-face, edge-edge,
and edge-face overlaps are given by:
.. image:: Eqs/pair_body_rounded.jpg
:align: center
.. math::
F_n &= \begin{cases}
k_n \delta_n - c_n v_n, & \delta_n \le 0 \\
-k_{na} \delta_n - c_n v_n & 0 < \delta_n \le r_c \\
0 & \delta_n > r_c \\
\end{cases} \\
F_t &= \begin{cases}
\mu k_n \delta_n - c_t v_t & \delta_n \le 0 \\
0 & \delta_n > 0
\end{cases}
.. image:: JPG/pair_body_rounded.jpg
:align: center
@ -93,20 +105,21 @@ The following coefficients must be defined for each pair of atom types
via the :doc:`pair_coeff <pair_coeff>` command as in the examples above,
or in the data file read by the :doc:`read_data <read_data>` command:
* k\_n (energy/distance\^2 units)
* k\_na (energy/distance\^2 units)
* :math:`k_n` (energy/distance\^2 units)
* :math:`k_{na}` (energy/distance\^2 units)
Effectively, k\_n and k\_na are the slopes of the red lines in the plot
above for force versus surface separation, for \delta\_n < 0 and 0 <
\delta\_n < r\_c respectively.
Effectively, :math:`k_n` and :math:`k_{na}` are the slopes of the red lines in the plot
above for force versus surface separation, for :math:`\delta_n` < 0 and
:math:`0 < \delta_n < r_c` respectively.
**Mixing, shift, table, tail correction, restart, rRESPA info**\ :
This pair style does not support the :doc:`pair_modify <pair_modify>`
mix, shift, table, and tail options.
This pair style does not write its information to :doc:`binary restart files <restart>`. Thus, you need to re-specify the pair\_style and
pair\_coeff commands in an input script that reads a restart file.
This pair style does not write its information to :doc:`binary restart files <restart>`.
Thus, you need to re-specify the pair\_style and pair\_coeff
commands in an input script that reads a restart file.
This pair style can only be used via the *pair* keyword of the
:doc:`run_style respa <run_style>` command. It does not support the