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<div class="lammps_version">Version: <b>19 Nov 2024</b></div>
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<p><span class="math notranslate nohighlight">\(\renewcommand{\AA}{\text{Å}}\)</span></p>
<section id="angle-coeff-command">
<span id="index-0"></span><h1>angle_coeff command<a class="headerlink" href="#angle-coeff-command" title="Link to this heading"></a></h1>
<section id="syntax">
<h2>Syntax<a class="headerlink" href="#syntax" title="Link to this heading"></a></h2>
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">angle_coeff</span><span class="w"> </span><span class="n">N</span><span class="w"> </span><span class="n">args</span>
</pre></div>
</div>
<ul class="simple">
<li><p>N = numeric angle type (see asterisk form below), or type label</p></li>
<li><p>args = coefficients for one or more angle types</p></li>
</ul>
</section>
<section id="examples">
<h2>Examples<a class="headerlink" href="#examples" title="Link to this heading"></a></h2>
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">angle_coeff</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="m">300.0</span><span class="w"> </span><span class="m">107.0</span>
<span class="k">angle_coeff</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="m">5.0</span>
<span class="k">angle_coeff</span><span class="w"> </span><span class="m">2</span><span class="o">*</span><span class="m">10</span><span class="w"> </span><span class="m">5.0</span>
<span class="k">labelmap</span><span class="w"> </span><span class="n">angle</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="n">hydroxyl</span>
<span class="k">angle_coeff</span><span class="w"> </span><span class="n">hydroxyl</span><span class="w"> </span><span class="m">300.0</span><span class="w"> </span><span class="m">107.0</span>
</pre></div>
</div>
</section>
<section id="description">
<h2>Description<a class="headerlink" href="#description" title="Link to this heading"></a></h2>
<p>Specify the angle force field coefficients for one or more angle types.
The number and meaning of the coefficients depends on the angle style.
Angle coefficients can also be set in the data file read by the
<a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a> command or in a restart file.</p>
<p><span class="math notranslate nohighlight">\(N\)</span> can be specified in one of two ways. An explicit numeric
value can be used, as in the first example above. Or <span class="math notranslate nohighlight">\(N\)</span> can be a
type label, which is an alphanumeric string defined by the
<a class="reference internal" href="labelmap.html"><span class="doc">labelmap</span></a> command or in a section of a data file read
by the <a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a> command.</p>
<p>For numeric values only, a wild-card asterisk can be used to set the
coefficients for multiple angle types. This takes the form “*” or
“*n” or “n*” or “m*n”. If <span class="math notranslate nohighlight">\(N\)</span> is the number of angle types,
then an asterisk with no numeric values means all types from 1 to
<span class="math notranslate nohighlight">\(N\)</span>. A leading asterisk means all types from 1 to n (inclusive).
A trailing asterisk means all types from n to <span class="math notranslate nohighlight">\(N\)</span> (inclusive). A
middle asterisk means all types from m to n (inclusive).</p>
<p>Note that using an <a class="reference internal" href="#"><span class="doc">angle_coeff</span></a> command can
override a previous setting for the same angle type. For example,
these commands set the coeffs for all angle types, then overwrite the
coeffs for just angle type 2:</p>
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">angle_coeff</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="m">200.0</span><span class="w"> </span><span class="m">107.0</span><span class="w"> </span><span class="m">1.2</span>
<span class="k">angle_coeff</span><span class="w"> </span><span class="m">2</span><span class="w"> </span><span class="m">50.0</span><span class="w"> </span><span class="m">107.0</span>
</pre></div>
</div>
<p>A line in a data file that specifies angle coefficients uses the exact
same format as the arguments of the <a class="reference internal" href="#"><span class="doc">angle_coeff</span></a>
command in an input script, except that wild-card asterisks should not
be used since coefficients for all <span class="math notranslate nohighlight">\(N\)</span> types must be listed in the
file. For example, under the “Angle Coeffs” section of a data file, the
line that corresponds to the first example above would be listed as</p>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>1 300.0 107.0
</pre></div>
</div>
<p>The <a class="reference internal" href="angle_class2.html"><span class="doc">angle_style class2</span></a> is an exception to this
rule, in that an additional argument is used in the input script to
allow specification of the cross-term coefficients. See its doc page
for details.</p>
<hr class="docutils" />
<p>The list of all angle styles defined in LAMMPS is given on the
<a class="reference internal" href="angle_style.html"><span class="doc">angle_style</span></a> doc page. They are also listed in more
compact form on the <a class="reference internal" href="Commands_bond.html#angle"><span class="std std-ref">Commands angle</span></a> doc page.</p>
<p>On either of those pages, click on the style to display the formula it
computes and its coefficients as specified by the associated
<a class="reference internal" href="#"><span class="doc">angle_coeff</span></a> command.</p>
</section>
<hr class="docutils" />
<section id="restrictions">
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Link to this heading"></a></h2>
<p>This command must come after the simulation box is defined by a
<a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a>, <a class="reference internal" href="read_restart.html"><span class="doc">read_restart</span></a>, or
<a class="reference internal" href="create_box.html"><span class="doc">create_box</span></a> command.</p>
<p>An angle style must be defined before any angle coefficients are
set, either in the input script or in a data file.</p>
</section>
<section id="related-commands">
<h2>Related commands<a class="headerlink" href="#related-commands" title="Link to this heading"></a></h2>
<p><a class="reference internal" href="angle_style.html"><span class="doc">angle_style</span></a></p>
</section>
<section id="default">
<h2>Default<a class="headerlink" href="#default" title="Link to this heading"></a></h2>
<p>none</p>
</section>
</section>
</div>
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