git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14950 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp
2016-05-09 17:22:38 +00:00
parent d3e96156a7
commit 1cf54d01f4
2104 changed files with 270636 additions and 0 deletions

View File

@ -0,0 +1,60 @@
.. index:: compute bond
compute bond command
====================
Syntax
""""""
.. parsed-literal::
compute ID group-ID bond
* ID, group-ID are documented in :doc:`compute <compute>` command
* bond = style name of this compute command
Examples
""""""""
.. parsed-literal::
compute 1 all bond
Description
"""""""""""
Define a computation that extracts the bond energy calculated by each
of the bond sub-styles used in the :doc:`bond_style hybrid <bond_hybrid>` 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:`bond_style hybrid <bond_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:`bond_style hybrid <bond_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 :ref:`this section <howto_15>` 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
.. _lws: http://lammps.sandia.gov
.. _ld: Manual.html
.. _lc: Section_commands.html#comm