forked from lijiext/lammps
Update pair_body_rounded_polyhedron docs
This commit is contained in:
parent
b1493d651f
commit
7b32b1e595
|
@ -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.
|
||||
|
||||
|
|
|
@ -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
|
||||
|
|
Loading…
Reference in New Issue