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<li class="toctree-l2"><a class="reference internal" href="angle_amoeba.html">angle_style amoeba command</a></li>
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<li class="toctree-l2 current"><a class="current reference internal" href="#">angle_style charmm command</a><ul>
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<li class="toctree-l2"><a class="reference internal" href="angle_class2.html">angle_style class2 command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="angle_class2.html#angle-style-class2-p6-command">angle_style class2/p6 command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="angle_cosine.html">angle_style cosine command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="angle_cosine_buck6d.html">angle_style cosine/buck6d command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="angle_cosine_delta.html">angle_style cosine/delta command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="angle_cosine_periodic.html">angle_style cosine/periodic command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift.html">angle_style cosine/shift command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="angle_cosine_shift_exp.html">angle_style cosine/shift/exp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared.html">angle_style cosine/squared command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="angle_cosine_squared_restricted.html">angle_style cosine/squared/restricted command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="angle_cross.html">angle_style cross command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="angle_dipole.html">angle_style dipole command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="angle_fourier.html">angle_style fourier command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="angle_fourier_simple.html">angle_style fourier/simple command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="angle_gaussian.html">angle_style gaussian command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="angle_harmonic.html">angle_style harmonic command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="angle_hybrid.html">angle_style hybrid command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="angle_lepton.html">angle_style lepton command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="angle_mesocnt.html">angle_style mesocnt command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="angle_mm3.html">angle_style mm3 command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="angle_none.html">angle_style none command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="angle_quartic.html">angle_style quartic command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="angle_spica.html">angle_style spica command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="angle_table.html">angle_style table command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="angle_zero.html">angle_style zero command</a></li>
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<li class="breadcrumb-item active">angle_style charmm command</li>
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<a href="https://www.lammps.org"><img src="_static/lammps-logo.png" width="64" height="16" alt="LAMMPS Homepage"></a> | <a href="Commands_all.html">Commands</a>
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<p><span class="math notranslate nohighlight">\(\renewcommand{\AA}{\text{Å}}\)</span></p>
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<section id="angle-style-charmm-command">
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<span id="index-3"></span><span id="index-2"></span><span id="index-1"></span><span id="index-0"></span><h1>angle_style charmm command<a class="headerlink" href="#angle-style-charmm-command" title="Link to this heading"></a></h1>
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<p>Accelerator Variants: <em>charmm/intel</em>, <em>charmm/kk</em>, <em>charmm/omp</em></p>
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<section id="syntax">
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<h2>Syntax<a class="headerlink" href="#syntax" title="Link to this heading"></a></h2>
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<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">angle_style</span><span class="w"> </span><span class="n">charmm</span>
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</pre></div>
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</div>
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</section>
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<section id="examples">
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<h2>Examples<a class="headerlink" href="#examples" title="Link to this heading"></a></h2>
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<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">angle_style</span><span class="w"> </span><span class="n">charmm</span>
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<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="w"> </span><span class="m">50.0</span><span class="w"> </span><span class="m">3.0</span>
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</pre></div>
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</div>
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</section>
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<section id="description">
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<h2>Description<a class="headerlink" href="#description" title="Link to this heading"></a></h2>
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<p>The <em>charmm</em> angle style uses the potential</p>
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<div class="math notranslate nohighlight">
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\[E = K (\theta - \theta_0)^2 + K_{ub} (r - r_{ub})^2\]</div>
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<p>with an additional Urey_Bradley term based on the distance <span class="math notranslate nohighlight">\(r\)</span> between
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the first and third atoms in the angle. <span class="math notranslate nohighlight">\(K\)</span>, <span class="math notranslate nohighlight">\(\theta_0\)</span>,
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<span class="math notranslate nohighlight">\(K_{ub}\)</span>, and <span class="math notranslate nohighlight">\(R_{ub}\)</span> are coefficients defined for each angle
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type.</p>
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<p>See <a class="reference internal" href="#angle-mackerell"><span class="std std-ref">(MacKerell)</span></a> for a description of the CHARMM force
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field.</p>
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<p>The following coefficients must be defined for each angle type via the
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<a class="reference internal" href="angle_coeff.html"><span class="doc">angle_coeff</span></a> command as in the example above, or in
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the data file or restart files read by the <a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a>
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or <a class="reference internal" href="read_restart.html"><span class="doc">read_restart</span></a> commands:</p>
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<ul class="simple">
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<li><p><span class="math notranslate nohighlight">\(K\)</span> (energy)</p></li>
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<li><p><span class="math notranslate nohighlight">\(\theta_0\)</span> (degrees)</p></li>
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<li><p><span class="math notranslate nohighlight">\(K_{ub}\)</span> (energy/distance^2)</p></li>
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<li><p><span class="math notranslate nohighlight">\(r_{ub}\)</span> (distance)</p></li>
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</ul>
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<p><span class="math notranslate nohighlight">\(\theta_0\)</span> is specified in degrees, but LAMMPS converts it to
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radians internally; hence <span class="math notranslate nohighlight">\(K\)</span> is effectively energy per
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radian^2.</p>
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<hr class="docutils" />
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<p>Styles with a <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
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functionally the same as the corresponding style without the suffix.
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They have been optimized to run faster, depending on your available
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hardware, as discussed on the <a class="reference internal" href="Speed_packages.html"><span class="doc">Accelerator packages</span></a>
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page. The accelerated styles take the same arguments and should
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produce the same results, except for round-off and precision issues.</p>
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<p>These accelerated styles are part of the GPU, INTEL, KOKKOS,
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OPENMP, and OPT packages, respectively. They are only enabled if
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LAMMPS was built with those packages. See the <a class="reference internal" href="Build_package.html"><span class="doc">Build package</span></a> page for more info.</p>
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<p>You can specify the accelerated styles explicitly in your input script
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by including their suffix, or you can use the <a class="reference internal" href="Run_options.html"><span class="doc">-suffix command-line switch</span></a> when you invoke LAMMPS, or you can use the
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<a class="reference internal" href="suffix.html"><span class="doc">suffix</span></a> command in your input script.</p>
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<p>See the <a class="reference internal" href="Speed_packages.html"><span class="doc">Accelerator packages</span></a> page for more
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instructions on how to use the accelerated styles effectively.</p>
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</section>
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<hr class="docutils" />
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<section id="restrictions">
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<h2>Restrictions<a class="headerlink" href="#restrictions" title="Link to this heading"></a></h2>
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<p>This angle style can only be used if LAMMPS was built with the
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MOLECULE package. See the <a class="reference internal" href="Build_package.html"><span class="doc">Build package</span></a> doc page
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for more info.</p>
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</section>
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<section id="related-commands">
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<h2>Related commands<a class="headerlink" href="#related-commands" title="Link to this heading"></a></h2>
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<p><a class="reference internal" href="angle_coeff.html"><span class="doc">angle_coeff</span></a>, <a class="reference internal" href="pair_charmm.html"><span class="doc">pair_style lj/charmm variants</span></a>,
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<a class="reference internal" href="dihedral_charmm.html"><span class="doc">dihedral_style charmm</span></a>,
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<a class="reference internal" href="dihedral_charmm.html"><span class="doc">dihedral_style charmmfsw</span></a>, <a class="reference internal" href="fix_cmap.html"><span class="doc">fix cmap</span></a></p>
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</section>
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<section id="default">
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<h2>Default<a class="headerlink" href="#default" title="Link to this heading"></a></h2>
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<p>none</p>
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<hr class="docutils" />
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<p id="angle-mackerell"><strong>(MacKerell)</strong> MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field,
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Fischer, Gao, Guo, Ha, et al, J Phys Chem, 102, 3586 (1998).</p>
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</section>
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