57 lines
1.5 KiB
ReStructuredText
57 lines
1.5 KiB
ReStructuredText
.. index:: compute improper
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compute improper command
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========================
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Syntax
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""""""
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.. parsed-literal::
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compute ID group-ID improper
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* ID, group-ID are documented in :doc:`compute <compute>` command
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* improper = style name of this compute command
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Examples
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""""""""
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.. parsed-literal::
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compute 1 all improper
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Description
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"""""""""""
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Define a computation that extracts the improper energy calculated by
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each of the improper sub-styles used in the :doc:`improper_style hybrid <improper_hybrid>` command. These values are made
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accessible for output or further processing by other commands. The
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group specified for this command is ignored.
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This compute is useful when using :doc:`improper_style hybrid <improper_hybrid>` if you want to know the portion of the
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total energy contributed by one or more of the hybrid sub-styles.
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**Output info:**
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This compute calculates a global vector of length N where N is the
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number of sub\_styles defined by the :doc:`improper_style hybrid <improper_style>` command. which can be accessed by indices
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1-N. These values can be used by any command that uses global scalar
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or vector values from a compute as input. See the :doc:`Howto output <Howto_output>` doc page for an overview of LAMMPS output
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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:** none
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