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<li>pair_style coul/diel command</li>
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<div class="section" id="pair-style-coul-diel-command">
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<span id="index-0"></span><h1>pair_style coul/diel command</h1>
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</div>
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<div class="section" id="pair-style-coul-diel-omp-command">
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<h1>pair_style coul/diel/omp command</h1>
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<div class="section" id="syntax">
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<h2>Syntax</h2>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">pair_style</span> <span class="n">coul</span><span class="o">/</span><span class="n">diel</span> <span class="n">cutoff</span>
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</pre></div>
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</div>
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<p>cutoff = global cutoff (distance units)</p>
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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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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">pair_style</span> <span class="n">coul</span><span class="o">/</span><span class="n">diel</span> <span class="mf">3.5</span>
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<span class="n">pair_coeff</span> <span class="mi">1</span> <span class="mi">4</span> <span class="mf">78.</span> <span class="mf">1.375</span> <span class="mf">0.112</span>
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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</h2>
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<p>Style <em>coul/diel</em> computes a Coulomb correction for implict solvent
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ion interactions in which the dielectric perimittivity is distance dependent.
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The dielectric permittivity epsilon_D(r) connects to limiting regimes:
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One limit is defined by a small dielectric permittivity (close to vacuum)
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at or close to contact seperation between the ions. At larger separations
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the dielectric permittivity reaches a bulk value used in the regular Coulomb
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interaction coul/long or coul/cut.
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The transition is modeled by a hyperbolic function which is incorporated
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in the Coulomb correction term for small ion separations as follows</p>
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<img alt="_images/pair_coul_diel.jpg" class="align-center" src="_images/pair_coul_diel.jpg" />
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<p>where r_me is the inflection point of epsilon_D(r) and sigma_e is a slope
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defining length scale. C is the same Coulomb conversion factor as in the
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pair_styles coul/cut, coul/long, and coul/debye. In this way the Coulomb
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interaction between ions is corrected at small distances r. The lower
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limit of epsilon_D(r->0)=5.2 due to dielectric saturation <a class="reference internal" href="#stiles"><span class="std std-ref">(Stiles)</span></a>
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while the Coulomb interaction reaches its bulk limit by setting
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epsilon_D(r->infty)=epsilon, the bulk value of the solvent which is 78
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for water at 298K.</p>
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<p>Examples of the use of this type of Coulomb interaction include implicit
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solvent simulations of salt ions
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<a class="reference internal" href="pair_gauss.html#lenart"><span class="std std-ref">(Lenart)</span></a> and of ionic surfactants <a class="reference internal" href="pair_gauss.html#jusufi"><span class="std std-ref">(Jusufi)</span></a>.
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Note that this potential is only reasonable for implicit solvent simulations
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and in combiantion with coul/cut or coul/long. It is also usually combined
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with gauss/cut, see <a class="reference internal" href="pair_gauss.html#lenart"><span class="std std-ref">(Lenart)</span></a> or <a class="reference internal" href="pair_gauss.html#jusufi"><span class="std std-ref">(Jusufi)</span></a>.</p>
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<p>The following coefficients must be defined for each pair of atom
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types via the <a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a> command as in the example
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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"><span class="doc">read_data</span></a> or <a class="reference internal" href="read_restart.html"><span class="doc">read_restart</span></a>
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commands:</p>
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<ul class="simple">
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<li>epsilon (no units)</li>
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<li>r_me (distance units)</li>
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<li>sigma_e (distance units)</li>
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</ul>
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<p>The global cutoff (r_c) 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>This pair style does not support parameter mixing. Coefficients must be given explicitly for each type of particle pairs.</p>
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<p>This pair style supports the <a class="reference internal" href="pair_modify.html"><span class="doc">pair_modify</span></a> shift
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option for the energy of the Gauss-potential portion of the pair
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interaction.</p>
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<p>The <a class="reference internal" href="pair_modify.html"><span class="doc">pair_modify</span></a> table option is not relevant
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for this pair style.</p>
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<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><span class="doc">pair_modify</span></a>
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tail option for adding long-range tail corrections to energy and
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pressure.</p>
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<p>This pair style can only be used via the <em>pair</em> keyword of the
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<a class="reference internal" href="run_style.html"><span class="doc">run_style respa</span></a> command. It does not support the
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<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
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</div>
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<div class="section" id="restrictions">
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<h2>Restrictions</h2>
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<p>This style is part of the “user-misc” package. It is only enabled
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if LAMMPS was built with that package. See the <a class="reference internal" href="Section_start.html#start-2-3"><span class="std std-ref">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</h2>
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<p><a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a>
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<a class="reference internal" href="pair_gauss.html"><span class="doc">pair_style gauss/cut</span></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="stiles"><strong>(Stiles)</strong> Stiles , Hubbard, and Kayser, J Chem Phys, 77,
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6189 (1982).</p>
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<p id="lenart"><strong>(Lenart)</strong> Lenart , Jusufi, and Panagiotopoulos, J Chem Phys, 126,
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044509 (2007).</p>
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<p id="jusufi"><strong>(Jusufi)</strong> Jusufi, Hynninen, and Panagiotopoulos, J Phys Chem B, 112,
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13783 (2008).</p>
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