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Update docs: bond_class2

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Richard Berger
2019-11-16 18:53:01 -05:00
parent a1d226f26e
commit 98bd975e90
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doc/src/Eqs/bond_class2.tex
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\documentclass[12pt]{article}
\begin{document}
$$
E = K_2 (r - r_0)^2 + K_3 (r - r_0)^3 + K_4 (r - r_0)^4
$$
\end{document}

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doc/src/bond_class2.rst
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.. index:: bond\_style class2
.. index:: bond_style class2
bond\_style class2 command
==========================
bond_style class2 command
=========================
bond\_style class2/omp command
==============================
bond\_style class2/kk command
bond_style class2/omp command
=============================
bond_style class2/kk command
============================
Syntax
""""""
.. parsed-literal::
.. code-block:: LAMMPS
bond_style class2
@ -21,7 +21,7 @@ Examples
""""""""
.. parsed-literal::
.. code-block:: LAMMPS
bond_style class2
bond_coeff 1 1.0 100.0 80.0 80.0
@ -31,10 +31,12 @@ Description
The *class2* bond style uses the potential
.. image:: Eqs/bond_class2.jpg
:align: center
.. math::
where r0 is the equilibrium bond distance.
E = K_2 (r - r_0)^2 + K_3 (r - r_0)^3 + K_4 (r - r_0)^4
where :math:`r_0` is the equilibrium bond distance.
See :ref:`(Sun) <bond-Sun>` for a description of the COMPASS class2 force field.
@ -43,10 +45,10 @@ The following coefficients must be defined for each bond type via the
the data file or restart files read by the :doc:`read\_data <read_data>`
or :doc:`read\_restart <read_restart>` commands:
* R0 (distance)
* K2 (energy/distance\^2)
* K3 (energy/distance\^3)
* K4 (energy/distance\^4)
* :math:`r_0` (distance)
* :math:`K_2` (energy/distance\^2)
* :math:`K_3` (energy/distance\^3)
* :math:`K_4` (energy/distance\^4)
----------
@ -98,8 +100,3 @@ Related commands
**(Sun)** Sun, J Phys Chem B 102, 7338-7364 (1998).
.. _lws: http://lammps.sandia.gov
.. _ld: Manual.html
.. _lc: Commands_all.html

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doc/txt/bond_class2.txt
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"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
bond_style class2 command :h3
bond_style class2/omp command :h3
bond_style class2/kk command :h3
[Syntax:]
bond_style class2 :pre
[Examples:]
bond_style class2
bond_coeff 1 1.0 100.0 80.0 80.0 :pre
[Description:]
The {class2} bond style uses the potential
:c,image(Eqs/bond_class2.jpg)
where r0 is the equilibrium bond distance.
See "(Sun)"_#bond-Sun for a description of the COMPASS class2 force field.
The following coefficients must be defined for each bond type via the
"bond_coeff"_bond_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:
R0 (distance)
K2 (energy/distance^2)
K3 (energy/distance^3)
K4 (energy/distance^4) :ul
: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 bond style can only be used if LAMMPS was built with the CLASS2
package. See the "Build package"_Build_package.html doc page for more
info.
[Related commands:]
"bond_coeff"_bond_coeff.html, "delete_bonds"_delete_bonds.html
[Default:] none
:line
:link(bond-Sun)
[(Sun)] Sun, J Phys Chem B 102, 7338-7364 (1998).