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