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<div class="section" id="improper-coeff-command">
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<span id="index-0"></span><h1>improper_coeff command</h1>
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<div class="section" id="syntax">
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<h2>Syntax</h2>
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<pre class="literal-block">
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improper_coeff N args
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</pre>
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<ul class="simple">
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<li>N = improper type (see asterisk form below)</li>
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<li>args = coefficients for one or more improper types</li>
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</ul>
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</div>
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<div class="section" id="examples">
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<h2>Examples</h2>
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<pre class="literal-block">
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improper_coeff 1 300.0 0.0
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improper_coeff * 80.2 -1 2
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improper_coeff *4 80.2 -1 2
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</pre>
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</div>
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<div class="section" id="description">
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<h2>Description</h2>
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<p>Specify the improper force field coefficients for one or more improper
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types. The number and meaning of the coefficients depends on the
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improper style. Improper coefficients can also be set in the data
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file read by the <a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a> command or in a restart
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file.</p>
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<p>N can be specified in one of two ways. An explicit numeric value can
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be used, as in the 1st example above. Or a wild-card asterisk can be
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used to set the coefficients for multiple improper types. This takes
|
|
the form “*” or “*n” or “n*” or “m*n”. If N = the number of improper
|
|
types, then an asterisk with no numeric values means all types from 1
|
|
to N. A leading asterisk means all types from 1 to n (inclusive). A
|
|
trailing asterisk means all types from n to N (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>
|
|
<pre class="literal-block">
|
|
improper_coeff * 300.0 0.0
|
|
improper_coeff 2 50.0 0.0
|
|
</pre>
|
|
<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 N types must be listed in the file. For example,
|
|
under the “Improper Coeffs” section of a data file, the line that
|
|
corresponds to the 1st example above would be listed as</p>
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="mi">1</span> <span class="mf">300.0</span> <span class="mf">0.0</span>
|
|
</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>Here is an alphabetic list of improper styles defined in LAMMPS. Click on
|
|
the style to display the formula it computes and coefficients
|
|
specified by the associated <a class="reference internal" href="#"><span class="doc">improper_coeff</span></a> command.</p>
|
|
<p>Note that there are also additional improper styles submitted by users
|
|
which are included in the LAMMPS distribution. The list of these with
|
|
links to the individual styles are given in the improper section of
|
|
<a class="reference internal" href="Section_commands.html#cmd-5"><span class="std std-ref">this page</span></a>.</p>
|
|
<ul class="simple">
|
|
<li><a class="reference internal" href="improper_none.html"><span class="doc">improper_style none</span></a> - turn off improper interactions</li>
|
|
<li><a class="reference internal" href="improper_hybrid.html"><span class="doc">improper_style hybrid</span></a> - define multiple styles of improper interactions</li>
|
|
<li><a class="reference internal" href="improper_class2.html"><span class="doc">improper_style class2</span></a> - COMPASS (class 2) improper</li>
|
|
<li><a class="reference internal" href="improper_cvff.html"><span class="doc">improper_style cvff</span></a> - CVFF improper</li>
|
|
<li><a class="reference internal" href="improper_harmonic.html"><span class="doc">improper_style harmonic</span></a> - harmonic improper</li>
|
|
<li><a class="reference internal" href="improper_umbrella.html"><span class="doc">improper_style umbrella</span></a> - DREIDING improper</li>
|
|
</ul>
|
|
</div>
|
|
<hr class="docutils" />
|
|
<div class="section" id="restrictions">
|
|
<h2>Restrictions</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>
|
|
</div>
|
|
<div class="section" id="related-commands">
|
|
<h2>Related commands</h2>
|
|
<p><a class="reference internal" href="improper_style.html"><span class="doc">improper_style</span></a></p>
|
|
<p><strong>Default:</strong> none</p>
|
|
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|
|
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<a href="improper_style.html" class="btn btn-neutral float-right" title="improper_style command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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<a href="if.html" class="btn btn-neutral" title="if command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
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