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<li>pair_style mie/cut command</li>
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<div class="section" id="pair-style-mie-cut-command">
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<span id="index-0"></span><h1>pair_style mie/cut command<a class="headerlink" href="#pair-style-mie-cut-command" title="Permalink to this headline">¶</a></h1>
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<div class="section" id="pair-style-mie-cut-gpu-command">
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<h1>pair_style mie/cut/gpu command<a class="headerlink" href="#pair-style-mie-cut-gpu-command" title="Permalink to this headline">¶</a></h1>
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<div class="section" id="syntax">
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<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
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<div class="highlight-python"><div class="highlight"><pre>pair_style mie/cut cutoff
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</pre></div>
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</div>
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<ul class="simple">
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<li>cutoff = global cutoff for mie/cut interactions (distance units)</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<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
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<div class="highlight-python"><div class="highlight"><pre>pair_style mie/cut 10.0
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pair_coeff 1 1 0.72 3.40 23.00 6.66
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pair_coeff 2 2 0.30 3.55 12.65 6.00
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pair_coeff 1 2 0.46 3.32 16.90 6.31
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</pre></div>
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</div>
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<div class="section" id="description">
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<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
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<p>The <em>mie/cut</em> style computes the Mie potential, given by</p>
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<img alt="_images/pair_mie.jpg" class="align-center" src="_images/pair_mie.jpg" />
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<p>Rc is the cutoff and C is a function that depends on the repulsive and
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attractive exponents, given by:</p>
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<img alt="_images/pair_mie2.jpg" class="align-center" src="_images/pair_mie2.jpg" />
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<p>Note that for 12/6 exponents, C is equal to 4 and the formula is the
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same as the standard Lennard-Jones potential.</p>
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<p>The following coefficients must be defined for each pair of atoms
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types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
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above, or in the data file or restart files read by the
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<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
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commands, or by mixing as described below:</p>
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<ul class="simple">
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<li>epsilon (energy units)</li>
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<li>sigma (distance units)</li>
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<li>gammaR</li>
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<li>gammaA</li>
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<li>cutoff (distance units)</li>
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</ul>
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<p>The last coefficient is optional. If not specified, the global
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cutoff specified in the pair_style command is used.</p>
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<hr class="docutils" />
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<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
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<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
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and cutoff distance for all of the mie/cut pair styles can be mixed.
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If not explicity defined, both the repulsive and attractive gamma
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exponents for different atoms will be calculated following the same
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mixing rule defined for distances. The default mix value is
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<em>geometric</em>. See the “pair_modify” command for details.</p>
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<p>This pair style supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift
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option for the energy of the pair interaction.</p>
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<p>This pair style supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> tail
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option for adding a long-range tail correction to the energy and
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pressure of the pair interaction.</p>
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<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
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to be specified in an input script that reads a restart file.</p>
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<p>This pair style supports the use of the <em>inner</em>, <em>middle</em>, and <em>outer</em>
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keywords of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command, meaning the
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pairwise forces can be partitioned by distance at different levels of
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the rRESPA hierarchy. See the <a class="reference internal" href="run_style.html"><em>run_style</em></a> command for
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details.</p>
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</div>
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<hr class="docutils" />
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<div class="section" id="restrictions">
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<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
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<blockquote>
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<div>none</div></blockquote>
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</div>
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<div class="section" id="related-commands">
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<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
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<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
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<p><strong>Default:</strong> none</p>
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<hr class="docutils" />
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<p id="mie"><strong>(Mie)</strong> G. Mie, Ann Phys, 316, 657 (1903).</p>
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<p id="avendano"><strong>(Avendano)</strong> C. Avendano, T. Lafitte, A. Galindo, C. S. Adjiman,
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G. Jackson, E. Muller, J Phys Chem B, 115, 11154 (2011).</p>
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