.. index:: fix spring/chunk

fix spring/chunk command
========================

Syntax
""""""

.. parsed-literal::

   fix ID group-ID spring/chunk K chunkID comID

* ID, group-ID are documented in :doc:`fix <fix>` command
* spring/chunk = style name of this fix command
* K = spring constant for each chunk (force/distance units)
* chunkID = ID of :doc:`compute chunk/atom <compute_chunk_atom>` command
* comID = ID of :doc:`compute com/chunk <compute_com_chunk>` command

Examples
""""""""

.. code-block:: LAMMPS

   fix restrain all spring/chunk 100 chunkID comID

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

Apply a spring force to the center-of-mass (COM) of chunks of atoms as
defined by the :doc:`compute chunk/atom <compute_chunk_atom>` command.
Chunks can be molecules or spatial bins or other groupings of atoms.
This is a way of tethering each chunk to its initial COM coordinates.

The *chunkID* is the ID of a compute chunk/atom command defined in the
input script.  It is used to define the chunks.  The *comID* is the ID
of a compute com/chunk command defined in the input script.  It is
used to compute the COMs of each chunk.

At the beginning of the first :doc:`run <run>` or
:doc:`minimize <minimize>` command after this fix is defined, the
initial COM of each chunk is calculated and stored as R0m, where M is
the chunk number.  Thereafter, at every timestep (or minimization
iteration), the current COM of each chunk is calculated as Rm.  A
restoring force of magnitude K (Rm - R0m) Mi / Mm is applied to each
atom in each chunk where *K* is the specified spring constant, Mi is
the mass of the atom, and Mm is the total mass of all atoms in the
chunk.  Note that *K* thus represents the spring constant for the
total force on each chunk of atoms, not for a spring applied to each
atom.

Restart, fix_modify, output, run start/stop, minimize info
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""

This fix writes the locations of the initial per-chunk center of mass
coordinates to :doc:`binary restart files <restart>`.  See the
:doc:`read_restart <read_restart>` command for info on how to
re-specify a fix in an input script that reads a restart file, so that
the fix continues in an uninterrupted fashion.  Since this fix depends
on an instance of :doc:`compute chunk/atom <compute_chunk_atom>`
it will check when reading the restart if the chunk still exists and
will define the same number of chunks. The restart data is only applied
when the number of chunks matches. Otherwise the center of mass
coordinates are recomputed.

The :doc:`fix_modify <fix_modify>` *energy* option is supported by
this fix to add the energy stored in all the springs to the global
potential energy of the system as part of :doc:`thermodynamic output
<thermo_style>`.  The default setting for this fix is :doc:`fix_modify
energy no <fix_modify>`.

The :doc:`fix_modify <fix_modify>` *respa* option is supported by this
fix. This allows to set at which level of the :doc:`r-RESPA <run_style>`
integrator the fix is adding its forces. Default is the outermost level.

This fix computes a global scalar which can be accessed by various
:doc:`output commands <Howto_output>`.  The scalar is the energy of all
the springs, i.e. 0.5 \* K \* r\^2 per-spring.

The scalar value calculated by this fix is "extensive".

No parameter of this fix can be used with the *start/stop* keywords of
the :doc:`run <run>` command.

The forces due to this fix are imposed during an energy minimization,
invoked by the :doc:`minimize <minimize>` command.

.. note::

   If you want the spring energies to be included in the total
   potential energy of the system (the quantity being minimized), you
   MUST enable the :doc:`fix_modify <fix_modify>` *energy* option for this
   fix.

Restrictions
""""""""""""
 none

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

:doc:`fix spring <fix_spring>`, :doc:`fix spring/self <fix_spring_self>`,
:doc:`fix spring/rg <fix_spring_rg>`

Default
"""""""

none
