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<div class="section" id="compute-angle-command">
<span id="index-0"></span><h1>compute angle command<a class="headerlink" href="#compute-angle-command" title="Permalink to this headline"></a></h1>
<div class="section" id="syntax">
<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline"></a></h2>
<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID angle
</pre></div>
</div>
<ul class="simple">
<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
<li>angle = style name of this compute command</li>
</ul>
</div>
<div class="section" id="examples">
<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline"></a></h2>
<div class="highlight-python"><div class="highlight"><pre>compute 1 all angle
</pre></div>
</div>
</div>
<div class="section" id="description">
<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline"></a></h2>
<p>Define a computation that extracts the angle energy calculated by each
of the angle sub-styles used in the &#8220;angle_style
hybrid&#8221; angle_hybrid.html command. These values are made accessible
for output or further processing by other commands. The group
specified for this command is ignored.</p>
<p>This compute is useful when using <a class="reference internal" href="angle_hybrid.html"><em>angle_style hybrid</em></a> if you want to know the portion of the total
energy contributed by one or more of the hybrid sub-styles.</p>
<p><strong>Output info:</strong></p>
<p>This compute calculates a global vector of length N where N is the
number of sub_styles defined by the <a class="reference internal" href="angle_style.html"><em>angle_style hybrid</em></a> 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 <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
options.</p>
<p>The vector values are &#8220;extensive&#8221; and will be in energy
<a class="reference internal" href="units.html"><em>units</em></a>.</p>
</div>
<div class="section" id="restrictions">
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline"></a></h2>
<blockquote>
<div>none</div></blockquote>
</div>
<div class="section" id="related-commands">
<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline"></a></h2>
<p><a class="reference internal" href="compute_pe.html"><em>compute pe</em></a>, <a class="reference internal" href="compute_pair.html"><em>compute pair</em></a></p>
<p><strong>Default:</strong> none</p>
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.. index:: compute angle
compute angle command
=====================
Syntax
""""""
.. parsed-literal::
compute ID group-ID angle
* ID, group-ID are documented in :doc:`compute <compute>` command
* angle = style name of this compute command
Examples
""""""""
.. parsed-literal::
compute 1 all angle
Description
"""""""""""
Define a computation that extracts the angle energy calculated by each
of the angle sub-styles used in the "angle_style
hybrid" angle_hybrid.html 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:`angle_style hybrid <angle_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:`angle_style hybrid <angle_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

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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
compute angle command :h3
[Syntax:]
compute ID group-ID angle :pre
ID, group-ID are documented in "compute"_compute.html command
angle = style name of this compute command :ul
[Examples:]
compute 1 all angle :pre
[Description:]
Define a computation that extracts the angle energy calculated by each
of the angle sub-styles used in the "angle_style
hybrid" angle_hybrid.html 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 "angle_style
hybrid"_angle_hybrid.html 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 "angle_style
hybrid"_angle_style.html 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 "this
section"_Section_howto.html#howto_15 for an overview of LAMMPS output
options.
The vector values are "extensive" and will be in energy
"units"_units.html.
[Restrictions:] none
[Related commands:]
"compute pe"_compute_pe.html, "compute pair"_compute_pair.html
[Default:] none

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<!DOCTYPE html>
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<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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<div class="section" id="compute-dihedral-command">
<span id="index-0"></span><h1>compute dihedral command<a class="headerlink" href="#compute-dihedral-command" title="Permalink to this headline"></a></h1>
<div class="section" id="syntax">
<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline"></a></h2>
<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID dihedral
</pre></div>
</div>
<ul class="simple">
<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
<li>dihedral = style name of this compute command</li>
</ul>
</div>
<div class="section" id="examples">
<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline"></a></h2>
<div class="highlight-python"><div class="highlight"><pre>compute 1 all dihedral
</pre></div>
</div>
</div>
<div class="section" id="description">
<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline"></a></h2>
<p>Define a computation that extracts the dihedral energy calculated by
each of the dihedral sub-styles used in the <a class="reference internal" href="dihedral_hybrid.html"><em>dihedral_style hybrid</em></a> command. These values are made
accessible for output or further processing by other commands. The
group specified for this command is ignored.</p>
<p>This compute is useful when using <a class="reference internal" href="dihedral_hybrid.html"><em>dihedral_style hybrid</em></a> if you want to know the portion of the
total energy contributed by one or more of the hybrid sub-styles.</p>
<p><strong>Output info:</strong></p>
<p>This compute calculates a global vector of length N where N is the
number of sub_styles defined by the <a class="reference internal" href="dihedral_style.html"><em>dihedral_style hybrid</em></a> 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 <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
options.</p>
<p>The vector values are &#8220;extensive&#8221; and will be in energy
<a class="reference internal" href="units.html"><em>units</em></a>.</p>
</div>
<div class="section" id="restrictions">
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline"></a></h2>
<blockquote>
<div>none</div></blockquote>
</div>
<div class="section" id="related-commands">
<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline"></a></h2>
<p><a class="reference internal" href="compute_pe.html"><em>compute pe</em></a>, <a class="reference internal" href="compute_pair.html"><em>compute pair</em></a></p>
<p><strong>Default:</strong> none</p>
</div>
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&copy; Copyright 2013 Sandia Corporation.
</p>
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.. index:: compute dihedral
compute dihedral command
========================
Syntax
""""""
.. parsed-literal::
compute ID group-ID dihedral
* ID, group-ID are documented in :doc:`compute <compute>` command
* dihedral = style name of this compute command
Examples
""""""""
.. parsed-literal::
compute 1 all dihedral
Description
"""""""""""
Define a computation that extracts the dihedral energy calculated by
each of the dihedral sub-styles used in the :doc:`dihedral_style hybrid <dihedral_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:`dihedral_style hybrid <dihedral_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:`dihedral_style hybrid <dihedral_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

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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
compute dihedral command :h3
[Syntax:]
compute ID group-ID dihedral :pre
ID, group-ID are documented in "compute"_compute.html command
dihedral = style name of this compute command :ul
[Examples:]
compute 1 all dihedral :pre
[Description:]
Define a computation that extracts the dihedral energy calculated by
each of the dihedral sub-styles used in the "dihedral_style
hybrid"_dihedral_hybrid.html 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 "dihedral_style
hybrid"_dihedral_hybrid.html 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 "dihedral_style
hybrid"_dihedral_style.html 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 "this
section"_Section_howto.html#howto_15 for an overview of LAMMPS output
options.
The vector values are "extensive" and will be in energy
"units"_units.html.
[Restrictions:] none
[Related commands:]
"compute pe"_compute_pe.html, "compute pair"_compute_pair.html
[Default:] none

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<div class="section" id="compute-improper-command">
<span id="index-0"></span><h1>compute improper command<a class="headerlink" href="#compute-improper-command" title="Permalink to this headline"></a></h1>
<div class="section" id="syntax">
<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline"></a></h2>
<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID improper
</pre></div>
</div>
<ul class="simple">
<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
<li>improper = style name of this compute command</li>
</ul>
</div>
<div class="section" id="examples">
<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline"></a></h2>
<div class="highlight-python"><div class="highlight"><pre>compute 1 all improper
</pre></div>
</div>
</div>
<div class="section" id="description">
<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline"></a></h2>
<p>Define a computation that extracts the improper energy calculated by
each of the improper sub-styles used in the <a class="reference internal" href="improper_hybrid.html"><em>improper_style hybrid</em></a> command. These values are made
accessible for output or further processing by other commands. The
group specified for this command is ignored.</p>
<p>This compute is useful when using <a class="reference internal" href="improper_hybrid.html"><em>improper_style hybrid</em></a> if you want to know the portion of the
total energy contributed by one or more of the hybrid sub-styles.</p>
<p><strong>Output info:</strong></p>
<p>This compute calculates a global vector of length N where N is the
number of sub_styles defined by the <a class="reference internal" href="improper_style.html"><em>improper_style hybrid</em></a> 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 <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
options.</p>
<p>The vector values are &#8220;extensive&#8221; and will be in energy
<a class="reference internal" href="units.html"><em>units</em></a>.</p>
</div>
<div class="section" id="restrictions">
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline"></a></h2>
<blockquote>
<div>none</div></blockquote>
</div>
<div class="section" id="related-commands">
<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline"></a></h2>
<p><a class="reference internal" href="compute_pe.html"><em>compute pe</em></a>, <a class="reference internal" href="compute_pair.html"><em>compute pair</em></a></p>
<p><strong>Default:</strong> none</p>
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.. index:: compute improper
compute improper command
========================
Syntax
""""""
.. parsed-literal::
compute ID group-ID improper
* ID, group-ID are documented in :doc:`compute <compute>` command
* improper = style name of this compute command
Examples
""""""""
.. parsed-literal::
compute 1 all improper
Description
"""""""""""
Define a computation that extracts the improper energy calculated by
each of the improper sub-styles used in the :doc:`improper_style hybrid <improper_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:`improper_style hybrid <improper_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:`improper_style hybrid <improper_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

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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
compute improper command :h3
[Syntax:]
compute ID group-ID improper :pre
ID, group-ID are documented in "compute"_compute.html command
improper = style name of this compute command :ul
[Examples:]
compute 1 all improper :pre
[Description:]
Define a computation that extracts the improper energy calculated by
each of the improper sub-styles used in the "improper_style
hybrid"_improper_hybrid.html 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 "improper_style
hybrid"_improper_hybrid.html 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 "improper_style
hybrid"_improper_style.html 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 "this
section"_Section_howto.html#howto_15 for an overview of LAMMPS output
options.
The vector values are "extensive" and will be in energy
"units"_units.html.
[Restrictions:] none
[Related commands:]
"compute pe"_compute_pe.html, "compute pair"_compute_pair.html
[Default:] none