.. index:: angle_style class2

angle_style class2 command
==========================

angle_style class2/kk command
=============================

angle_style class2/omp command
==============================

angle_style class2/p6 command
=============================

Syntax
""""""


.. code-block:: LAMMPS

   angle_style class2

Examples
""""""""


.. code-block:: LAMMPS

   angle_style class2
   angle_coeff * 75.0
   angle_coeff 1 bb 10.5872 1.0119 1.5228
   angle_coeff * ba 3.6551 24.895 1.0119 1.5228

Description
"""""""""""

The *class2* angle style uses the potential

.. math::

   E & = E_a + E_{bb} + E_{ba} \\
   E_a & = K_2 (\theta - \theta_0)^2 + K_3 (\theta - \theta_0)^3 + K_4(\theta - \theta_0)^4 \\
   E_{bb} & = M (r_{ij} - r_1) (r_{jk} - r_2) \\
   E_{ba} & = N_1 (r_{ij} - r_1) (\theta - \theta_0) + N_2(r_{jk} - r_2)(\theta - \theta_0)


where :math:`E_a` is the angle term, :math:`E_{bb}` is a bond-bond term, and :math:`E_{ba}` is a
bond-angle term.  :math:`\theta_0` is the equilibrium angle and :math:`r_1` and :math:`r_2` are
the equilibrium bond lengths.

See :ref:`(Sun) <angle-Sun>` for a description of the COMPASS class2 force field.

Coefficients for the :math:`E_a`, :math:`E_{bb}`, and :math:`E_{ba}` formulas 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.

These are the 4 coefficients for the :math:`E_a` formula:

* :math:`\theta_0` (degrees)
* :math:`K_2` (energy/radian\^2)
* :math:`K_3` (energy/radian\^3)
* :math:`K_4` (energy/radian\^4)

:math:`\theta_0` is specified in degrees, but LAMMPS converts it to radians
internally; hence the units of the various :math:`K` are in per-radian.

For the :math:`E_{bb}` formula, each line in a :doc:`angle\_coeff <angle_coeff>`
command in the input script lists 4 coefficients, the first of which
is "bb" to indicate they are BondBond coefficients.  In a data file,
these coefficients should be listed under a "BondBond Coeffs" heading
and you must leave out the "bb", i.e. only list 3 coefficients after
the angle type.

* bb
* :math:`M` (energy/distance\^2)
* :math:`r_1` (distance)
* :math:`r_2` (distance)

For the :math:`E_{ba}` formula, each line in a :doc:`angle\_coeff <angle_coeff>`
command in the input script lists 5 coefficients, the first of which
is "ba" to indicate they are BondAngle coefficients.  In a data file,
these coefficients should be listed under a "BondAngle Coeffs" heading
and you must leave out the "ba", i.e. only list 4 coefficients after
the angle type.

* ba
* :math:`N_1` (energy/distance\^2)
* :math:`N_2` (energy/distance\^2)
* :math:`r_1` (distance)
* :math:`r_2` (distance)

The :math:`\theta_0` value in the :math:`E_{ba}` formula is not specified,
since it is the same value from the :math:`E_a` formula.


----------


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 :doc:`Speed packages <Speed_packages>` 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 :doc:`Build package <Build_package>` 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 :doc:`-suffix command-line switch <Run_options>` when you invoke LAMMPS, or you can use the
:doc:`suffix <suffix>` command in your input script.

See the :doc:`Speed packages <Speed_packages>` doc page for more
instructions on how to use the accelerated styles effectively.


----------


The *class2/p6* angle style uses the *class2* potential expanded to sixth order:

.. math::

   E_{a} = K_2\left(\theta - \theta_0\right)^2 + K_3\left(\theta - \theta_0\right)^3 + K_4\left(\theta - \theta_0\right)^4 + K_5\left(\theta - \theta_0\right)^5 + K_6\left(\theta - \theta_0\right)^6


In this expanded term 6 coefficients for the :math:`E_a` formula need to be set:

* :math:`\theta_0` (degrees)
* :math:`K_2` (energy/radian\^2)
* :math:`K_3` (energy/radian\^3)
* :math:`K_4` (energy/radian\^4)
* :math:`K_5` (energy/radian\^5)
* :math:`K_6` (energy/radian\^6)

The bond-bond and bond-angle terms remain unchanged.


----------


Restrictions
""""""""""""


This angle style can only be used if LAMMPS was built with the CLASS2
package.  For the *class2/p6* style LAMMPS needs to be built with the
USER-MOFFF package.  See the :doc:`Build package <Build_package>` doc
page for more info.

Related commands
""""""""""""""""

:doc:`angle\_coeff <angle_coeff>`

**Default:** none


----------


.. _angle-Sun:



**(Sun)** Sun, J Phys Chem B 102, 7338-7364 (1998).
