.. index:: improper_style harmonic
.. index:: improper_style harmonic/intel
.. index:: improper_style harmonic/kk
.. index:: improper_style harmonic/omp

improper_style harmonic command
===============================

Accelerator Variants: *harmonic/intel*, *harmonic/kk*, *harmonic/omp*

Syntax
""""""

.. code-block:: LAMMPS

   improper_style harmonic

Examples
""""""""

.. code-block:: LAMMPS

   improper_style harmonic
   improper_coeff 1 100.0 0

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

The *harmonic* improper style uses the potential

.. math::

   E = K (\chi - \chi_0)^2

where :math:`\chi` is the improper angle, :math:`\chi_0` is its equilibrium
value, and :math:`K` is a prefactor.  Note that the usual 1/2 factor is
included in :math:`K`.

If 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 then
:math:`\chi`
is the angle between the plane of I,J,K and the plane of J,K,L.
Alternatively, you can think of atoms J,K,L as being in a plane, and
atom I above the plane, and :math:`\chi` as a measure of how far out-of-plane
I is with respect to the other 3 atoms.

Note that defining 4 atoms to interact in this way, does not mean that
bonds necessarily exist between I-J, J-K, or K-L, as they would in a
linear dihedral.  Normally, the bonds I-J, I-K, I-L would exist for an
improper to be defined between the 4 atoms.

The following coefficients 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:

* :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.

----------

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.

----------

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

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

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

:doc:`improper_coeff <improper_coeff>`

Default
"""""""

none
