.. index:: bond_style quartic

bond_style quartic command
==========================

bond_style quartic/omp command
==============================

Syntax
""""""


.. code-block:: LAMMPS

   bond_style quartic

Examples
""""""""


.. code-block:: LAMMPS

   bond_style quartic
   bond_coeff 2 1200 -0.55 0.25 1.3 34.6878

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

The *quartic* bond style uses the potential

.. math::

   E = K (r - R_c)^ 2 (r - R_c - B_1) (r - R_c - B_2) + U_0 + 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - \left(\frac{\sigma}{r}\right)^6 \right] + \epsilon

to define a bond that can be broken as the simulation proceeds (e.g.
due to a polymer being stretched).  The :math:`\sigma` and :math:`\epsilon` used in the
LJ portion of the formula are both set equal to 1.0 by LAMMPS.

The following coefficients must be defined for each bond type via the
:doc:`bond\_coeff <bond_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/distance\^4)
* :math:`B_1` (distance)
* :math:`B_2` (distance)
* :math:`R_c` (distance)
* :math:`U_0` (energy)

This potential was constructed to mimic the FENE bond potential for
coarse-grained polymer chains.  When monomers with :math:`\sigma = \epsilon = 1.0`
are used, the following choice of parameters gives a quartic potential that
looks nearly like the FENE potential: 

.. math::

   K &= 1200 \\
   B_1 &= -0.55 \\
   B_2 &= 0.25 \\
   R_c &= 1.3 \\
   U_0 &= 34.6878
   
Different parameters can be specified using the :doc:`bond_coeff <bond_coeff>`
command, but you will need to choose them carefully so they form a suitable
bond potential.

:math:`R_c` is the cutoff length at which the bond potential goes smoothly to a
local maximum.  If a bond length ever becomes :math:`> R_c`, LAMMPS "breaks"
the bond, which means two things.  First, the bond potential is turned
off by setting its type to 0, and is no longer computed.  Second, a
pairwise interaction between the two atoms is turned on, since they
are no longer bonded.

LAMMPS does the second task via a computational sleight-of-hand.  It
subtracts the pairwise interaction as part of the bond computation.
When the bond breaks, the subtraction stops.  For this to work, the
pairwise interaction must always be computed by the
:doc:`pair\_style <pair_style>` command, whether the bond is broken or
not.  This means that :doc:`special\_bonds <special_bonds>` must be set
to 1,1,1, as indicated as a restriction below.

Note that when bonds are dumped to a file via the :doc:`dump local <dump>` command, bonds with type 0 are not included.  The
:doc:`delete\_bonds <delete_bonds>` command can also be used to query the
status of broken bonds or permanently delete them, e.g.:


.. code-block:: LAMMPS

   delete_bonds all stats
   delete_bonds all bond 0 remove


----------


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 bond 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.

The *quartic* style requires that :doc:`special\_bonds <special_bonds>`
parameters be set to 1,1,1.  Three- and four-body interactions (angle,
dihedral, etc) cannot be used with *quartic* bonds.

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

:doc:`bond\_coeff <bond_coeff>`, :doc:`delete\_bonds <delete_bonds>`

**Default:** none
