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<li>pair_style born/coul/long/cs command</li>
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<div class="section" id="pair-style-born-coul-long-cs-command">
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<span id="index-0"></span><h1>pair_style born/coul/long/cs command<a class="headerlink" href="#pair-style-born-coul-long-cs-command" title="Permalink to this headline">¶</a></h1>
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<div class="section" id="pair-style-buck-coul-long-cs-command">
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<h1>pair_style buck/coul/long/cs command<a class="headerlink" href="#pair-style-buck-coul-long-cs-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 style args
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</pre></div>
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</div>
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<ul class="simple">
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<li>style = <em>born/coul/long/cs</em> or <em>buck/coul/long/cs</em></li>
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<li>args = list of arguments for a particular style</li>
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</ul>
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<pre class="literal-block">
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<em>born/coul/long/cs</em> args = cutoff (cutoff2)
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cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
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cutoff2 = global cutoff for Coulombic (optional) (distance units)
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<em>buck/coul/long/cs</em> args = cutoff (cutoff2)
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cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
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cutoff2 = global cutoff for Coulombic (optional) (distance units)
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</pre>
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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 born/coul/long/cs 10.0 8.0
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pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51
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</pre></div>
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</div>
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<div class="highlight-python"><div class="highlight"><pre>pair_style buck/coul/long/cs 10.0
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pair_style buck/coul/long/cs 10.0 8.0
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pair_coeff * * 100.0 1.5 200.0
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pair_coeff 1 1 100.0 1.5 200.0 9.0
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</pre></div>
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</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>These pair styles are designed to be used with the adiabatic
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core/shell model of <a class="reference internal" href="#mitchellfinchham"><span>(Mitchell and Finchham)</span></a>. See
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<a class="reference internal" href="Section_howto.html#howto-25"><span>Section_howto 25</span></a> of the manual for an
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overview of the model as implemented in LAMMPS.</p>
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<p>These pair styles are identical to the <a class="reference internal" href="pair_born.html"><em>pair_style born/coul/long</em></a> and <a class="reference internal" href="pair_buck.html"><em>pair_style buck/coul/long</em></a> styles, except they correctly treat the
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special case where the distance between two charged core and shell
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atoms in the same core/shell pair approach r = 0.0. This needs
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special treatment when a long-range solver for Coulombic interactions
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is also used, i.e. via the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command.</p>
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<p>More specifically, the short-range Coulomb interaction between a core
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and its shell should be turned off using the
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<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command by setting the 1-2 weight
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to 0.0, which works because the core and shell atoms are bonded to
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each other. This induces a long-range correction approximation which
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fails at small distances (~< 10e-8). Therefore, the Coulomb term which
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is used to calculate the correction factor is extended by a minimal
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distance (r_min = 1.0-6) when the interaction between a core/shell
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pair is treated, as follows</p>
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<img alt="_images/pair_cs.jpg" class="align-center" src="_images/pair_cs.jpg" />
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<p>where C is an energy-conversion constant, Qi and Qj are the charges on
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the core and shell, epsilon is the dielectric constant and r_min is the
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minimal distance.</p>
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</div>
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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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<p>These pair styles are part of the CORESHELL package. They are only
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enabled if LAMMPS was built with that package. See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
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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>, <a class="reference internal" href="pair_born.html"><em>pair_style born</em></a>,
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<a class="reference internal" href="pair_buck.html"><em>pair_style buck</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="mitchellfinchham"><strong>(Mitchell and Finchham)</strong> Mitchell, Finchham, J Phys Condensed Matter,
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5, 1031-1038 (1993).</p>
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