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<p><span class="math notranslate nohighlight">\(\renewcommand{\AA}{\text{Å}}\)</span></p>
<section id="improper-coeff-command">
<span id="index-0"></span><h1>improper_coeff command<a class="headerlink" href="#improper-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">improper_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 improper type (see asterisk form below), or type label</p></li>
<li><p>args = coefficients for one or more improper 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">improper_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">0.0</span>
<span class="k">improper_coeff</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="m">80.2</span><span class="w"> </span><span class="o">-</span><span class="m">1</span><span class="w"> </span><span class="m">2</span>
<span class="k">improper_coeff</span><span class="w"> </span><span class="o">*</span><span class="m">4</span><span class="w"> </span><span class="m">80.2</span><span class="w"> </span><span class="o">-</span><span class="m">1</span><span class="w"> </span><span class="m">2</span>
<span class="k">labelmap</span><span class="w"> </span><span class="n">improper</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="n">benzene</span>
<span class="k">improper_coeff</span><span class="w"> </span><span class="n">benzene</span><span class="w"> </span><span class="m">300.0</span><span class="w"> </span><span class="m">0.0</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 improper force field coefficients for one or more improper
types. The number and meaning of the coefficients depends on the
improper style. Improper 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 improper types. This takes the form “*” or
“*n” or “n*” or “m*n”. If <span class="math notranslate nohighlight">\(N\)</span> = the number of improper 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 improper_coeff command can override a previous
setting for the same improper type. For example, these commands set the
coeffs for all improper types, then overwrite the coeffs for just
improper type 2:</p>
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">improper_coeff</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="m">300.0</span><span class="w"> </span><span class="m">0.0</span>
<span class="k">improper_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">0.0</span>
</pre></div>
</div>
<p>A line in a data file that specifies improper coefficients uses the
exact same format as the arguments of the improper_coeff 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 “Improper 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 0.0
</pre></div>
</div>
<p>The <a class="reference internal" href="improper_class2.html"><span class="doc">improper_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 improper styles defined in LAMMPS is given on the
<a class="reference internal" href="improper_style.html"><span class="doc">improper_style</span></a> doc page. They are also listed
in more compact form on the <a class="reference internal" href="Commands_bond.html#improper"><span class="std std-ref">Commands improper</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
improper_coeff 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 improper style must be defined before any improper 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="improper_style.html"><span class="doc">improper_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>
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