.. index:: improper_style class2
.. index:: improper_style class2/omp
.. index:: improper_style class2/kk

improper_style class2 command
=============================

Accelerator Variants: *class2/omp*, *class2/kk*

Syntax
""""""

.. code-block:: LAMMPS

   improper_style class2

Examples
""""""""

.. code-block:: LAMMPS

   improper_style class2
   improper_coeff 1 100.0 0
   improper_coeff * aa 0.0 0.0 0.0 115.06 130.01 115.06

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

The *class2* improper style uses the potential

.. math::

   E      = & E_i + E_{aa} \\
   E_i    = & K [ \frac{\chi_{ijkl} + \chi_{kjli} + \chi_{ljik}}{3} - \chi_0 ]^2 \\
   E_{aa} = & M_1 (\theta_{ijk} - \theta_1) (\theta_{kjl} - \theta_3) + \\
            & M_2 (\theta_{ijk} - \theta_1) (\theta_{ijl} - \theta_2) + \\
            & M_3 (\theta_{ijl} - \theta_2) (\theta_{kjl} - \theta_3)

where :math:`E_i` is the improper term and :math:`E_{aa}` is an
angle-angle term.  The 3 :math:`\chi` terms in :math:`E_i` are an
average over 3 out-of-plane angles.

The 4 atoms in an improper quadruplet (listed in the data file read by
the :doc:`read_data <read_data>` command) are ordered I,J,K,L.
:math:`\chi_{ijkl}` refers to the angle between the plane of I,J,K and
the plane of J,K,L, and the bond JK lies in both planes.  Similarly for
:math:`\chi_{kjli}` and :math:`\chi_{ljik}`.
Note that atom J appears in the common bonds (JI, JK, JL) of all 3 X
terms.  Thus J (the second atom in the quadruplet) is the atom of
symmetry in the 3 :math:`\chi` angles.

The subscripts on the various :math:`\theta`\ s refer to different
combinations of three atoms (I,J,K,L) used to form a particular angle.
E.g. :math:`\theta_{ijl}` is the angle formed by atoms I,J,L with J
in the middle.  :math:`\theta_1`, :math:`\theta_2`, :math:`\theta_3`
are the equilibrium positions of those angles.  Again,
atom J (the second atom in the quadruplet) is the atom of symmetry in the
theta angles, since it is always the center atom.

Since atom J is the atom of symmetry, normally the bonds J-I, J-K, J-L
would exist for an improper to be defined between the 4 atoms, but
this is not required.

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

Coefficients for the :math:`E_i` and :math:`E_{aa}` formulas must be
defined for each
improper type via the :doc:`improper_coeff <improper_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 2 coefficients for the :math:`E_i` formula:

* :math:`K` (energy)
* :math:`\chi_0` (degrees)

:math:`\chi_0` is specified in degrees, but LAMMPS converts it to
radians internally; hence :math:`K` is effectively energy per
radian\^2.

For the :math:`E_{aa}` formula, each line in a :doc:`improper_coeff
<improper_coeff>` command in the input script lists 7 coefficients,
the first of which is *aa* to indicate they are AngleAngle
coefficients.  In a data file, these coefficients should be listed
under a *AngleAngle Coeffs* heading and you must leave out the *aa*,
i.e. only list 6 coefficients after the improper type.

* *aa*
* :math:`M_1` (energy)
* :math:`M_2` (energy)
* :math:`M_3` (energy)
* :math:`\theta_1` (degrees)
* :math:`\theta_2` (degrees)
* :math:`\theta_3` (degrees)

The :math:`\theta` values are specified in degrees, but LAMMPS
converts them to radians internally; hence the hence the various
:math:`M` are effectively energy per radian\^2.

----------

.. include:: accel_styles.rst

----------

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

This improper style can only be used if LAMMPS was built with the
CLASS2 package.  See the :doc:`Build package <Build_package>` doc
page for more info.

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

:doc:`improper_coeff <improper_coeff>`

Default
"""""""

none

----------

.. _improper-Sun:

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