58 lines
1.4 KiB
ReStructuredText
58 lines
1.4 KiB
ReStructuredText
.. index:: compute bond
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compute bond 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 bond
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* ID, group-ID are documented in :doc:`compute <compute>` command
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* bond = 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 bond
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Description
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"""""""""""
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Define a computation that extracts the bond energy calculated by each
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of the bond sub-styles used in the :doc:`bond_style hybrid <bond_hybrid>` command. These values are made accessible
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for output or further processing by other commands. The group
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specified for this command is ignored.
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This compute is useful when using :doc:`bond_style hybrid <bond_hybrid>`
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if you want to know the portion of the total energy contributed by one
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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:`bond_style hybrid <bond_style>` command, which can be accessed by indices 1-N.
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These values can be used by any command that uses global scalar or
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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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