forked from lijiext/lammps
60 lines
1.5 KiB
ReStructuredText
60 lines
1.5 KiB
ReStructuredText
.. index:: compute dihedral
|
|
|
|
compute dihedral command
|
|
========================
|
|
|
|
Syntax
|
|
""""""
|
|
|
|
.. parsed-literal::
|
|
|
|
compute ID group-ID dihedral
|
|
|
|
* ID, group-ID are documented in :doc:`compute <compute>` command
|
|
* dihedral = style name of this compute command
|
|
|
|
Examples
|
|
""""""""
|
|
|
|
.. parsed-literal::
|
|
|
|
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 N where N is the
|
|
number of sub_styles defined by the :doc:`dihedral_style hybrid <dihedral_style>` command. which can be accessed by indices
|
|
1-N. These values can be used by any command that uses global scalar
|
|
or vector values from a compute as input. See :ref:`this section <howto_15>` 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
|
|
|
|
|
|
.. _lws: http://lammps.sandia.gov
|
|
.. _ld: Manual.html
|
|
.. _lc: Section_commands.html#comm
|