From 2e3032723cb60fbdadbb315076c728e854c4294a Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 14 Mar 2016 18:41:57 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14742 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/_sources/compute_bond.txt | 66 +++++++++++++++++++++++++++++++++++ 1 file changed, 66 insertions(+) create mode 100644 doc/_sources/compute_bond.txt diff --git a/doc/_sources/compute_bond.txt b/doc/_sources/compute_bond.txt new file mode 100644 index 0000000000..7329b51006 --- /dev/null +++ b/doc/_sources/compute_bond.txt @@ -0,0 +1,66 @@ +.. index:: compute bond + +compute bond command +==================== + +Syntax +"""""" + +.. parsed-literal:: + + compute ID group-ID bond bstyle + +* ID, group-ID are documented in :doc:`compute ` command +* bond = style name of this compute command +* bstyle = style name of a bond style that calculates additional values + +Examples +"""""""" + +.. parsed-literal:: + + compute 1 all bond harmonic + compute 2 all bond morse + +Description +""""""""""" + +Define a computation that extracts additional values calculated by a +bond style, sums them across processors, and makes them accessible for +output or further processing by other commands. The group specified +for this command is ignored. + +The specified *bstyle* must be a bond style used in your simulation +either by itself or as a sub-style in a :doc:`bond_style hybrid ` +command. + +This compute is useful when using :doc:`bond_style hybrid ` +if you want to know the portion of the total energy contributed by one +sub-style. + +**Output info:** + +This compute calculates a global scalar which is the contribution of +the named bond style to the bond energy *ebond*. + +The scalar value calculated by this compute is "extensive" and will be +in energy :doc:`units `. + +Restrictions +"""""""""""" + none + +Related commands +"""""""""""""""" + +:doc:`compute pe `, :doc:`compute pair ` + +Default +""""""" + +The default for *evalue* is *ebond*. + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Section_commands.html#comm