Add files via upload
This commit is contained in:
committed by
GitHub
parent
810ae3cc45
commit
0893a2d0a0
71
doc/src/angle_cosine_squared_restricted.rst
Normal file
71
doc/src/angle_cosine_squared_restricted.rst
Normal file
@ -0,0 +1,71 @@
|
||||
.. index:: angle_style cosine/squared/restricted
|
||||
|
||||
angle_style cosine/squared/restricted command
|
||||
==================================
|
||||
|
||||
Syntax
|
||||
""""""
|
||||
|
||||
.. code-block:: LAMMPS
|
||||
|
||||
angle_style cosine/squared/restricted
|
||||
|
||||
Examples
|
||||
""""""""
|
||||
|
||||
.. code-block:: LAMMPS
|
||||
|
||||
angle_style cosine/squared/restricted
|
||||
angle_coeff 2*4 75.0 100.0
|
||||
|
||||
Description
|
||||
"""""""""""
|
||||
|
||||
The *cosine/squared/restricted* angle style uses the potential
|
||||
|
||||
.. math::
|
||||
|
||||
E = K [\cos(\theta) - \cos(\theta_0)]^2 / \sin^2(\theta)
|
||||
|
||||
, which is commonly used in the MARTINI force field,
|
||||
where :math:`\theta_0` is the equilibrium value of the angle, and :math:`K`
|
||||
is a prefactor. Note that the usual 1/2 factor is included in :math:`K`.
|
||||
|
||||
See :ref:`(Bulacu) <restricted-Bulacu>` for a description of the restricted angle for the MARTINI force field.
|
||||
|
||||
The following coefficients 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:
|
||||
|
||||
* :math:`K` (energy)
|
||||
* :math:`\theta_0` (degrees)
|
||||
|
||||
:math:`\theta_0` is specified in degrees, but LAMMPS converts it to radians
|
||||
internally.
|
||||
|
||||
----------
|
||||
|
||||
Restrictions
|
||||
""""""""""""
|
||||
|
||||
This angle style can only be used if LAMMPS was built with the
|
||||
EXTRA-MOLECULE package. See the :doc:`Build package <Build_package>` doc page
|
||||
for more info.
|
||||
|
||||
Related commands
|
||||
""""""""""""""""
|
||||
|
||||
:doc:`angle_coeff <angle_coeff>`
|
||||
|
||||
Default
|
||||
"""""""
|
||||
|
||||
none
|
||||
|
||||
----------
|
||||
|
||||
.. _restricted-Bulacu:
|
||||
|
||||
**(Bulacu)** Bulacu, Goga, Zhao, Rossi, Monticelli, Periole, Tieleman, Marrink, J Chem Theory Comput, 9, 3282-3292
|
||||
(2013).
|
||||
Reference in New Issue
Block a user