forked from lijiext/lammps
80 lines
2.4 KiB
Plaintext
80 lines
2.4 KiB
Plaintext
.. index:: compute dihedral/local
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compute dihedral/local 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 dihedral/local input1 input2 ...
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* ID, group-ID are documented in :doc:`compute <compute>` command
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* dihedral/local = style name of this compute command
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* one or more keywords may be appended
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* keyword = *phi*
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.. parsed-literal::
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*phi* = tabulate dihedral angles
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Examples
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""""""""
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.. parsed-literal::
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compute 1 all dihedral/local phi
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Description
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"""""""""""
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Define a computation that calculates properties of individual dihedral
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interactions. The number of datums generated, aggregated across all
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processors, equals the number of angles in the system, modified by the
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group parameter as explained below.
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The local data stored by this command is generated by looping over all
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the atoms owned on a processor and their dihedrals. A dihedral will
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only be included if all 4 atoms in the dihedral are in the specified
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compute group.
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Note that as atoms migrate from processor to processor, there will be
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no consistent ordering of the entries within the local vector or array
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from one timestep to the next. The only consistency that is
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guaranteed is that the ordering on a particular timestep will be the
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same for local vectors or arrays generated by other compute commands.
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For example, dihedral output from the :doc:`compute property/local <compute_property_local>` command can be combined
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with data from this command and output by the :doc:`dump local <dump>`
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command in a consistent way.
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**Output info:**
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This compute calculates a local vector or local array depending on the
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number of keywords. The length of the vector or number of rows in the
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array is the number of dihedrals. If a single keyword is specified, a
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local vector is produced. If two or more keywords are specified, a
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local array is produced where the number of columns = the number of
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keywords. The vector or array can be accessed by any command that
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uses local values from a compute as input. See :ref:`this section <howto_15>` for an overview of LAMMPS output
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options.
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The output for *phi* will be in degrees.
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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:`dump local <dump>`, :doc:`compute property/local <compute_property_local>`
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**Default:** none
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.. _lws: http://lammps.sandia.gov
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.. _ld: Manual.html
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.. _lc: Section_commands.html#comm
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