61 lines
1.5 KiB
ReStructuredText
61 lines
1.5 KiB
ReStructuredText
.. index:: compute dihedral
|
|
|
|
compute dihedral command
|
|
========================
|
|
|
|
Syntax
|
|
""""""
|
|
|
|
.. code-block:: LAMMPS
|
|
|
|
compute ID group-ID dihedral
|
|
|
|
* ID, group-ID are documented in :doc:`compute <compute>` command
|
|
* dihedral = style name of this compute command
|
|
|
|
Examples
|
|
""""""""
|
|
|
|
.. code-block:: LAMMPS
|
|
|
|
compute 1 all dihedral
|
|
|
|
Description
|
|
"""""""""""
|
|
|
|
Define a computation that extracts the dihedral energy calculated by
|
|
each of the dihedral sub-styles used in the :doc:`dihedral_style hybrid <dihedral_hybrid>` command. These values are made
|
|
accessible for output or further processing by other commands. The
|
|
group specified for this command is ignored.
|
|
|
|
This compute is useful when using :doc:`dihedral_style hybrid <dihedral_hybrid>` if you want to know the portion of the
|
|
total energy contributed by one or more of the hybrid sub-styles.
|
|
|
|
Output info
|
|
"""""""""""
|
|
|
|
This compute calculates a global vector of length :math:`N`, where :math:`N`
|
|
is the number of sub_styles defined by the
|
|
:doc:`dihedral_style hybrid <dihedral_style>` command, which can be accessed by
|
|
the indices 1 through :math:`N`. These values can be used by any command that
|
|
uses global scalar or vector values from a compute as input. See the
|
|
:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
|
|
options.
|
|
|
|
The vector values are "extensive" and will be in energy
|
|
:doc:`units <units>`.
|
|
|
|
Restrictions
|
|
""""""""""""
|
|
none
|
|
|
|
Related commands
|
|
""""""""""""""""
|
|
|
|
:doc:`compute pe <compute_pe>`, :doc:`compute pair <compute_pair>`
|
|
|
|
Default
|
|
"""""""
|
|
|
|
none
|