60 lines
1.4 KiB
ReStructuredText
60 lines
1.4 KiB
ReStructuredText
.. index:: compute angle
|
|
|
|
compute angle command
|
|
=====================
|
|
|
|
Syntax
|
|
""""""
|
|
|
|
|
|
.. parsed-literal::
|
|
|
|
compute ID group-ID angle
|
|
|
|
* ID, group-ID are documented in :doc:`compute <compute>` command
|
|
* angle = style name of this compute command
|
|
|
|
Examples
|
|
""""""""
|
|
|
|
|
|
.. parsed-literal::
|
|
|
|
compute 1 all angle
|
|
|
|
Description
|
|
"""""""""""
|
|
|
|
Define a computation that extracts the angle energy calculated by each
|
|
of the angle sub-styles used in the "angle\_style
|
|
hybrid" angle\_hybrid.html 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:`angle_style hybrid <angle_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:`angle_style hybrid <angle_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 the :doc:`Howto output <Howto_output>` doc 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
|
|
|
|
|