forked from lijiext/lammps
Update docs: angle_cosine_delta
This commit is contained in:
Richard Berger
parent
00fc015e4c
commit
71304c3b8c
Binary file not shown.
|
Before Width: | Height: | Size: 2.5 KiB |
|
|
@ -1,9 +0,0 @@
|
|||
\documentclass[12pt]{article}
|
||||
|
||||
\begin{document}
|
||||
|
||||
$$
|
||||
E = K [1 - \cos(\theta - \theta_0)]
|
||||
$$
|
||||
|
||||
\end{document}
|
||||
|
|
@ -1,16 +1,16 @@
|
|||
.. index:: angle\_style cosine/delta
|
||||
.. index:: angle_style cosine/delta
|
||||
|
||||
angle\_style cosine/delta command
|
||||
=================================
|
||||
angle_style cosine/delta command
|
||||
================================
|
||||
|
||||
angle\_style cosine/delta/omp command
|
||||
=====================================
|
||||
angle_style cosine/delta/omp command
|
||||
====================================
|
||||
|
||||
Syntax
|
||||
""""""
|
||||
|
||||
|
||||
.. parsed-literal::
|
||||
.. code-block:: LAMMPS
|
||||
|
||||
angle_style cosine/delta
|
||||
|
||||
|
|
@ -18,31 +18,33 @@ Examples
|
|||
""""""""
|
||||
|
||||
|
||||
.. parsed-literal::
|
||||
.. code-block:: LAMMPS
|
||||
|
||||
angle_style cosine/delta
|
||||
angle_coeff 2\*4 75.0 100.0
|
||||
angle_coeff 2*4 75.0 100.0
|
||||
|
||||
Description
|
||||
"""""""""""
|
||||
|
||||
The *cosine/delta* angle style uses the potential
|
||||
|
||||
.. image:: Eqs/angle_cosine_delta.jpg
|
||||
:align: center
|
||||
.. math::
|
||||
|
||||
where theta0 is the equilibrium value of the angle, and K is a
|
||||
prefactor. Note that the usual 1/2 factor is included in K.
|
||||
E = K [1 - \cos(\theta - \theta_0)]
|
||||
|
||||
|
||||
where :math:`\theta_0` is the equilibrium value of the angle, and :math:`K` is a
|
||||
prefactor. Note that the usual 1/2 factor is included in :math:`K`.
|
||||
|
||||
The following coefficients must be defined for each angle type via the
|
||||
:doc:`angle\_coeff <angle_coeff>` command as in the example above, or in
|
||||
the data file or restart files read by the :doc:`read\_data <read_data>`
|
||||
or :doc:`read\_restart <read_restart>` commands:
|
||||
|
||||
* K (energy)
|
||||
* theta0 (degrees)
|
||||
* :math:`K` (energy)
|
||||
* :math:`\theta_0` (degrees)
|
||||
|
||||
Theta0 is specified in degrees, but LAMMPS converts it to radians
|
||||
:math:`\theta_0` is specified in degrees, but LAMMPS converts it to radians
|
||||
internally.
|
||||
|
||||
|
||||
|
|
@ -85,8 +87,3 @@ Related commands
|
|||
:doc:`angle\_coeff <angle_coeff>`, :doc:`angle\_style cosine/squared <angle_cosine_squared>`
|
||||
|
||||
**Default:** none
|
||||
|
||||
|
||||
.. _lws: http://lammps.sandia.gov
|
||||
.. _ld: Manual.html
|
||||
.. _lc: Commands_all.html
|
||||
|
|
|
|||
|
|
@ -1,76 +0,0 @@
|
|||
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
|
||||
|
||||
:link(lws,http://lammps.sandia.gov)
|
||||
:link(ld,Manual.html)
|
||||
:link(lc,Commands_all.html)
|
||||
|
||||
:line
|
||||
|
||||
angle_style cosine/delta command :h3
|
||||
angle_style cosine/delta/omp command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
angle_style cosine/delta :pre
|
||||
|
||||
[Examples:]
|
||||
|
||||
angle_style cosine/delta
|
||||
angle_coeff 2*4 75.0 100.0 :pre
|
||||
|
||||
[Description:]
|
||||
|
||||
The {cosine/delta} angle style uses the potential
|
||||
|
||||
:c,image(Eqs/angle_cosine_delta.jpg)
|
||||
|
||||
where theta0 is the equilibrium value of the angle, and K is a
|
||||
prefactor. Note that the usual 1/2 factor is included in K.
|
||||
|
||||
The following coefficients must be defined for each angle type via the
|
||||
"angle_coeff"_angle_coeff.html command as in the example above, or in
|
||||
the data file or restart files read by the "read_data"_read_data.html
|
||||
or "read_restart"_read_restart.html commands:
|
||||
|
||||
K (energy)
|
||||
theta0 (degrees) :ul
|
||||
|
||||
Theta0 is specified in degrees, but LAMMPS converts it to radians
|
||||
internally.
|
||||
|
||||
:line
|
||||
|
||||
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 "Speed packages"_Speed_packages.html 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 "Build
|
||||
package"_Build_package.html 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 "-suffix command-line
|
||||
switch"_Run_options.html when you invoke LAMMPS, or you can use the
|
||||
"suffix"_suffix.html command in your input script.
|
||||
|
||||
See the "Speed packages"_Speed_packages.html doc page for more
|
||||
instructions on how to use the accelerated styles effectively.
|
||||
|
||||
:line
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
This angle style can only be used if LAMMPS was built with the
|
||||
MOLECULE package. See the "Build package"_Build_package.html doc page
|
||||
for more info.
|
||||
|
||||
[Related commands:]
|
||||
|
||||
"angle_coeff"_angle_coeff.html, "angle_style
|
||||
cosine/squared"_angle_cosine_squared.html
|
||||
|
||||
[Default:] none
|
||||
Loading…
Reference in New Issue