Update docs: angle_cosine_shift
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\documentstyle[12pt]{article}
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\begin{document}
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$$
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E=-\frac{Umin}{2} \left[ 1+Cos(\theta-\theta_0) \right]
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$$
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\end{document}
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.. index:: angle\_style cosine/shift
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.. index:: angle_style cosine/shift
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angle\_style cosine/shift command
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angle_style cosine/shift command
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=================================
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angle\_style cosine/shift/omp command
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=====================================
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angle_style cosine/shift/omp command
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====================================
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Syntax
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""""""
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.. parsed-literal::
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.. code-block:: LAMMPS
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angle_style cosine/shift
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@ -18,30 +18,33 @@ Examples
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""""""""
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.. parsed-literal::
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.. code-block:: LAMMPS
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angle_style cosine/shift
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angle_coeff \* 10.0 45.0
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angle_coeff * 10.0 45.0
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Description
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"""""""""""
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The *cosine/shift* angle style uses the potential
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.. image:: Eqs/angle_cosine_shift.jpg
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:align: center
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.. math::
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where theta0 is the equilibrium angle. The potential is bounded
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between -Umin and zero. In the neighborhood of the minimum E=- Umin +
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Umin/4(theta-theta0)\^2 hence the spring constant is umin/2.
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E = -\frac{U_{\text{min}}}{2} \left[ 1 + \cos(\theta-\theta_0) \right]
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where :math:`\theta_0` is the equilibrium angle. The potential is bounded
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between :math:`-U_{\text{min}}` and zero. In the neighborhood of the minimum
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:math:`E = - U_{\text{min}} + U_{\text{min}}/4(\theta - \theta_0)^2` hence
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the spring constant is :math:`\frac{U_{\text{min}}}{2}`.
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The following coefficients must be defined for each angle type via the
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:doc:`angle\_coeff <angle_coeff>` command as in the example above, or in
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the data file or restart files read by the :doc:`read\_data <read_data>`
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or :doc:`read\_restart <read_restart>` commands:
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* umin (energy)
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* theta (angle)
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* :math:`U_{\text{min}}` (energy)
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* :math:`\theta` (angle)
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----------
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@ -83,8 +86,3 @@ Related commands
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:doc:`angle\_cosine\_shift\_exp <angle_cosine_shift_exp>`
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**Default:** none
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.. _lws: http://lammps.sandia.gov
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.. _ld: Manual.html
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.. _lc: Commands_all.html
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@ -1,73 +0,0 @@
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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Commands_all.html)
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:line
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angle_style cosine/shift command :h3
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angle_style cosine/shift/omp command :h3
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[Syntax:]
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angle_style cosine/shift :pre
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[Examples:]
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angle_style cosine/shift
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angle_coeff * 10.0 45.0 :pre
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[Description:]
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The {cosine/shift} angle style uses the potential
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:c,image(Eqs/angle_cosine_shift.jpg)
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where theta0 is the equilibrium angle. The potential is bounded
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between -Umin and zero. In the neighborhood of the minimum E=- Umin +
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Umin/4(theta-theta0)^2 hence the spring constant is umin/2.
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The following coefficients must be defined for each angle type via the
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"angle_coeff"_angle_coeff.html command as in the example above, or in
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the data file or restart files read by the "read_data"_read_data.html
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or "read_restart"_read_restart.html commands:
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umin (energy)
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theta (angle) :ul
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:line
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Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
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functionally the same as the corresponding style without the suffix.
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They have been optimized to run faster, depending on your available
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hardware, as discussed on the "Speed packages"_Speed_packages.html doc
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page. The accelerated styles take the same arguments and should
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produce the same results, except for round-off and precision issues.
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These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
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USER-OMP and OPT packages, respectively. They are only enabled if
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LAMMPS was built with those packages. See the "Build
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package"_Build_package.html doc page for more info.
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You can specify the accelerated styles explicitly in your input script
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by including their suffix, or you can use the "-suffix command-line
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switch"_Run_options.html when you invoke LAMMPS, or you can use the
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"suffix"_suffix.html command in your input script.
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See the "Speed packages"_Speed_packages.html doc page for more
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instructions on how to use the accelerated styles effectively.
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:line
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[Restrictions:]
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This angle style can only be used if LAMMPS was built with the
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USER-MISC package.
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[Related commands:]
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"angle_coeff"_angle_coeff.html,
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"angle_cosine_shift_exp"_angle_cosine_shift_exp.html
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[Default:] none
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