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<li>pair_style lj/cut/dipole/cut command</li>
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<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
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<div class="section" id="pair-style-lj-cut-dipole-cut-command">
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<span id="index-0"></span><h1>pair_style lj/cut/dipole/cut command</h1>
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</div>
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<div class="section" id="pair-style-lj-cut-dipole-cut-gpu-command">
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<h1>pair_style lj/cut/dipole/cut/gpu command</h1>
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</div>
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<div class="section" id="pair-style-lj-cut-dipole-cut-omp-command">
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<h1>pair_style lj/cut/dipole/cut/omp command</h1>
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</div>
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<div class="section" id="pair-style-lj-sf-dipole-sf-command">
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<h1>pair_style lj/sf/dipole/sf command</h1>
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</div>
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<div class="section" id="pair-style-lj-sf-dipole-sf-gpu-command">
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<h1>pair_style lj/sf/dipole/sf/gpu command</h1>
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</div>
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<div class="section" id="pair-style-lj-sf-dipole-sf-omp-command">
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<h1>pair_style lj/sf/dipole/sf/omp command</h1>
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</div>
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<div class="section" id="pair-style-lj-cut-dipole-long-command">
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<h1>pair_style lj/cut/dipole/long command</h1>
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</div>
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<div class="section" id="pair-style-lj-long-dipole-long-command">
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<h1>pair_style lj/long/dipole/long 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">lj</span><span class="o">/</span><span class="n">cut</span><span class="o">/</span><span class="n">dipole</span><span class="o">/</span><span class="n">cut</span> <span class="n">cutoff</span> <span class="p">(</span><span class="n">cutoff2</span><span class="p">)</span>
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<span class="n">pair_style</span> <span class="n">lj</span><span class="o">/</span><span class="n">sf</span><span class="o">/</span><span class="n">dipole</span><span class="o">/</span><span class="n">sf</span> <span class="n">cutoff</span> <span class="p">(</span><span class="n">cutoff2</span><span class="p">)</span>
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<span class="n">pair_style</span> <span class="n">lj</span><span class="o">/</span><span class="n">cut</span><span class="o">/</span><span class="n">dipole</span><span class="o">/</span><span class="n">long</span> <span class="n">cutoff</span> <span class="p">(</span><span class="n">cutoff2</span><span class="p">)</span>
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<span class="n">pair_style</span> <span class="n">lj</span><span class="o">/</span><span class="n">long</span><span class="o">/</span><span class="n">dipole</span><span class="o">/</span><span class="n">long</span> <span class="n">flag_lj</span> <span class="n">flag_coul</span> <span class="n">cutoff</span> <span class="p">(</span><span class="n">cutoff2</span><span class="p">)</span>
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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 LJ (and Coulombic if only 1 arg) (distance units)</li>
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<li>cutoff2 = global cutoff for Coulombic and dipole (optional) (distance units)</li>
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<li>flag_lj = <em>long</em> or <em>cut</em> or <em>off</em></li>
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</ul>
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<pre class="literal-block">
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<em>long</em> = use long-range damping on dispersion 1/r^6 term
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<em>cut</em> = use a cutoff on dispersion 1/r^6 term
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<em>off</em> = omit disperion 1/r^6 term entirely
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</pre>
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<ul class="simple">
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<li>flag_coul = <em>long</em> or <em>off</em></li>
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</ul>
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<pre class="literal-block">
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<em>long</em> = use long-range damping on Coulombic 1/r and point-dipole terms
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<em>off</em> = omit Coulombic and point-dipole terms entirely
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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</h2>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">pair_style</span> <span class="n">lj</span><span class="o">/</span><span class="n">cut</span><span class="o">/</span><span class="n">dipole</span><span class="o">/</span><span class="n">cut</span> <span class="mf">10.0</span>
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<span class="n">pair_coeff</span> <span class="o">*</span> <span class="o">*</span> <span class="mf">1.0</span> <span class="mf">1.0</span>
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<span class="n">pair_coeff</span> <span class="mi">2</span> <span class="mi">3</span> <span class="mf">1.0</span> <span class="mf">1.0</span> <span class="mf">2.5</span> <span class="mf">4.0</span>
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</pre></div>
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</div>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">pair_style</span> <span class="n">lj</span><span class="o">/</span><span class="n">sf</span><span class="o">/</span><span class="n">dipole</span><span class="o">/</span><span class="n">sf</span> <span class="mf">9.0</span>
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<span class="n">pair_coeff</span> <span class="o">*</span> <span class="o">*</span> <span class="mf">1.0</span> <span class="mf">1.0</span>
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<span class="n">pair_coeff</span> <span class="mi">2</span> <span class="mi">3</span> <span class="mf">1.0</span> <span class="mf">1.0</span> <span class="mf">2.5</span> <span class="mf">4.0</span>
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</pre></div>
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</div>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">pair_style</span> <span class="n">lj</span><span class="o">/</span><span class="n">cut</span><span class="o">/</span><span class="n">dipole</span><span class="o">/</span><span class="n">long</span> <span class="mf">10.0</span>
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<span class="n">pair_coeff</span> <span class="o">*</span> <span class="o">*</span> <span class="mf">1.0</span> <span class="mf">1.0</span>
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<span class="n">pair_coeff</span> <span class="mi">2</span> <span class="mi">3</span> <span class="mf">1.0</span> <span class="mf">1.0</span> <span class="mf">2.5</span> <span class="mf">4.0</span>
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</pre></div>
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</div>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">pair_style</span> <span class="n">lj</span><span class="o">/</span><span class="n">long</span><span class="o">/</span><span class="n">dipole</span><span class="o">/</span><span class="n">long</span> <span class="n">long</span> <span class="n">long</span> <span class="mf">3.5</span> <span class="mf">10.0</span>
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<span class="n">pair_coeff</span> <span class="o">*</span> <span class="o">*</span> <span class="mf">1.0</span> <span class="mf">1.0</span>
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<span class="n">pair_coeff</span> <span class="mi">2</span> <span class="mi">3</span> <span class="mf">1.0</span> <span class="mf">1.0</span> <span class="mf">2.5</span> <span class="mf">4.0</span>
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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</h2>
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<p>Style <em>lj/cut/dipole/cut</em> computes interactions between pairs of particles
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that each have a charge and/or a point dipole moment. In addition to
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the usual Lennard-Jones interaction between the particles (Elj) the
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charge-charge (Eqq), charge-dipole (Eqp), and dipole-dipole (Epp)
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interactions are computed by these formulas for the energy (E), force
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(F), and torque (T) between particles I and J.</p>
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<img alt="_images/pair_dipole.jpg" class="align-center" src="_images/pair_dipole.jpg" />
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<p>where qi and qj are the charges on the two particles, pi and pj are
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the dipole moment vectors of the two particles, r is their separation
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distance, and the vector r = Ri - Rj is the separation vector between
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the two particles. Note that Eqq and Fqq are simply Coulombic energy
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and force, Fij = -Fji as symmetric forces, and Tij != -Tji since the
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torques do not act symmetrically. These formulas are discussed in
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<a class="reference internal" href="pair_gayberne.html#allen"><span class="std std-ref">(Allen)</span></a> and in <a class="reference internal" href="#toukmaji"><span class="std std-ref">(Toukmaji)</span></a>.</p>
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<p>Style <em>lj/sf/dipole/sf</em> computes “shifted-force” interactions between
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pairs of particles that each have a charge and/or a point dipole
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moment. In general, a shifted-force potential is a (sligthly) modified
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potential containing extra terms that make both the energy and its
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derivative go to zero at the cutoff distance; this removes
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(cutoff-related) problems in energy conservation and any numerical
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instability in the equations of motion <a class="reference internal" href="pair_gayberne.html#allen"><span class="std std-ref">(Allen)</span></a>. Shifted-force
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interactions for the Lennard-Jones (E_LJ), charge-charge (Eqq),
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charge-dipole (Eqp), dipole-charge (Epq) and dipole-dipole (Epp)
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potentials are computed by these formulas for the energy (E), force
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(F), and torque (T) between particles I and J:</p>
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<img alt="_images/pair_dipole_sf.jpg" class="align-center" src="_images/pair_dipole_sf.jpg" />
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<img alt="_images/pair_dipole_sf2.jpg" class="align-center" src="_images/pair_dipole_sf2.jpg" />
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<p>where epsilon and sigma are the standard LJ parameters, r_c is the
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cutoff, qi and qj are the charges on the two particles, pi and pj are
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the dipole moment vectors of the two particles, r is their separation
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distance, and the vector r = Ri - Rj is the separation vector between
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the two particles. Note that Eqq and Fqq are simply Coulombic energy
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and force, Fij = -Fji as symmetric forces, and Tij != -Tji since the
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torques do not act symmetrically. The shifted-force formula for the
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Lennard-Jones potential is reported in <a class="reference internal" href="#stoddard"><span class="std std-ref">(Stoddard)</span></a>. The
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original (unshifted) formulas for the electrostatic potentials, forces
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and torques can be found in <a class="reference internal" href="#price"><span class="std std-ref">(Price)</span></a>. The shifted-force
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electrostatic potentials have been obtained by applying equation 5.13
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of <a class="reference internal" href="pair_gayberne.html#allen"><span class="std std-ref">(Allen)</span></a>. The formulas for the corresponding forces and
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torques have been obtained by applying the ‘chain rule’ as in appendix
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C.3 of <a class="reference internal" href="pair_gayberne.html#allen"><span class="std std-ref">(Allen)</span></a>.</p>
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<p>If one cutoff is specified in the pair_style command, it is used for
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both the LJ and Coulombic (q,p) terms. If two cutoffs are specified,
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they are used as cutoffs for the LJ and Coulombic (q,p) terms
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respectively.</p>
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<p>Style <em>lj/cut/dipole/long</em> computes long-range point-dipole
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interactions as discussed in <a class="reference internal" href="#toukmaji"><span class="std std-ref">(Toukmaji)</span></a>. Dipole-dipole,
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dipole-charge, and charge-charge interactions are all supported, along
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with the standard 12/6 Lennard-Jones interactions, which are computed
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with a cutoff. A <a class="reference internal" href="kspace_style.html"><span class="doc">kspace_style</span></a> must be defined to
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use this pair style. Currently, only <a class="reference internal" href="kspace_style.html"><span class="doc">kspace_style ewald/disp</span></a> support long-range point-dipole
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interactions.</p>
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<p>Style <em>lj/long/dipole/long</em> also computes point-dipole interactions as
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discussed in <a class="reference internal" href="#toukmaji"><span class="std std-ref">(Toukmaji)</span></a>. Long-range dipole-dipole,
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dipole-charge, and charge-charge interactions are all supported, along
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with the standard 12/6 Lennard-Jones interactions. LJ interactions
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can be cutoff or long-ranged.</p>
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<p>For style <em>lj/long/dipole/long</em>, if <em>flag_lj</em> is set to <em>long</em>, no
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cutoff is used on the LJ 1/r^6 dispersion term. The long-range
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portion is calculated by using the <a class="reference internal" href="kspace_style.html"><span class="doc">kspace_style ewald_disp</span></a> command. The specified LJ cutoff then
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determines which portion of the LJ interactions are computed directly
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by the pair potential versus which part is computed in reciprocal
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space via the Kspace style. If <em>flag_lj</em> is set to <em>cut</em>, the LJ
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interactions are simply cutoff, as with <a class="reference internal" href="pair_lj.html"><span class="doc">pair_style lj/cut</span></a>. If <em>flag_lj</em> is set to <em>off</em>, LJ interactions
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are not computed at all.</p>
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<p>If <em>flag_coul</em> is set to <em>long</em>, no cutoff is used on the Coulombic or
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dipole interactions. The long-range portion is calculated by using
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<em>ewald_disp</em> of the <a class="reference internal" href="kspace_style.html"><span class="doc">kspace_style</span></a> command. If
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<em>flag_coul</em> is set to <em>off</em>, Coulombic and dipole interactions are not
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computed at all.</p>
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<p>Atoms with dipole moments should be integrated using the <a class="reference internal" href="fix_nve_sphere.html"><span class="doc">fix nve/sphere update dipole</span></a> command to rotate the
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dipole moments. The <em>omega</em> option on the <a class="reference internal" href="fix_langevin.html"><span class="doc">fix langevin</span></a> command can be used to thermostat the
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rotational motion. The <a class="reference internal" href="compute_temp_sphere.html"><span class="doc">compute temp/sphere</span></a>
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command can be used to monitor the temperature, since it includes
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rotational degrees of freedom. The <a class="reference internal" href="atom_style.html"><span class="doc">atom_style dipole</span></a> command should be used since it defines the
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point dipoles and their rotational state. The magnitude of the dipole
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moment for each type of particle can be defined by the
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<span class="xref doc">dipole</span> command or in the “Dipoles” section of the data
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file read in by the <a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a> command. Their initial
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orientation can be defined by the <a class="reference internal" href="set.html"><span class="doc">set dipole</span></a> command or in
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the “Atoms” section of the data file.</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"><span class="doc">pair_coeff</span></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"><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, 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>cutoff1 (distance units)</li>
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<li>cutoff2 (distance units)</li>
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</ul>
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<p>The latter 2 coefficients are optional. If not specified, the global
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LJ and Coulombic cutoffs specified in the pair_style command are used.
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If only one cutoff is specified, it is used as the cutoff for both LJ
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and Coulombic interactions for this type pair. If both coefficients
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are specified, they are used as the LJ and Coulombic cutoffs for this
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type pair.</p>
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<hr class="docutils" />
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<p>Styles with a <em>cuda</em>, <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 in <a class="reference internal" href="Section_accelerate.html"><span class="doc">Section_accelerate</span></a>
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of the manual. The accelerated styles take the same arguments and
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should produce the same results, except for round-off and precision
|
|
issues.</p>
|
|
<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
|
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
|
enabled if LAMMPS was built with those packages. See the <a class="reference internal" href="Section_start.html#start-3"><span class="std std-ref">Making LAMMPS</span></a> section for more info.</p>
|
|
<p>You can specify the accelerated styles explicitly in your input script
|
|
by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span class="std std-ref">-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
|
|
use the <a class="reference internal" href="suffix.html"><span class="doc">suffix</span></a> command in your input script.</p>
|
|
<p>See <a class="reference internal" href="Section_accelerate.html"><span class="doc">Section_accelerate</span></a> of the manual for
|
|
more instructions on how to use the accelerated styles effectively.</p>
|
|
<hr class="docutils" />
|
|
<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
|
|
<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
|
and cutoff distances for this pair style can be mixed. The default
|
|
mix value is <em>geometric</em>. See the “pair_modify” command for details.</p>
|
|
<p>For atom type pairs I,J and I != J, the A, sigma, d1, and d2
|
|
coefficients and cutoff distance for this pair style can be mixed. A
|
|
is an energy value mixed like a LJ epsilon. D1 and d2 are distance
|
|
values and are mixed like sigma. The default mix value is
|
|
<em>geometric</em>. See the “pair_modify” command for details.</p>
|
|
<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><span class="doc">pair_modify</span></a>
|
|
shift option for the energy of the Lennard-Jones portion of the pair
|
|
interaction; such energy goes to zero at the cutoff by construction.</p>
|
|
<p>The <a class="reference internal" href="pair_modify.html"><span class="doc">pair_modify</span></a> table option is not relevant
|
|
for this pair style.</p>
|
|
<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><span class="doc">pair_modify</span></a>
|
|
tail option for adding long-range tail corrections to energy and
|
|
pressure.</p>
|
|
<p>This pair style writes its information to <a class="reference internal" href="restart.html"><span class="doc">binary restart files</span></a>, so pair_style and pair_coeff commands do not need
|
|
to be specified in an input script that reads a restart file.</p>
|
|
<p>This pair style can only be used via the <em>pair</em> keyword of the
|
|
<a class="reference internal" href="run_style.html"><span class="doc">run_style respa</span></a> command. It does not support the
|
|
<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
|
|
</div>
|
|
<div class="section" id="restrictions">
|
|
<h2>Restrictions</h2>
|
|
<p>The <em>lj/cut/dipole/cut</em>, <em>lj/cut/dipole/long</em>, and
|
|
<em>lj/long/dipole/long</em> styles are part of the DIPOLE package. They are
|
|
only enabled if LAMMPS was built with that package. See the <a class="reference internal" href="Section_start.html#start-3"><span class="std std-ref">Making LAMMPS</span></a> section for more info.</p>
|
|
<p>The <em>lj/sf/dipole/sf</em> style is part of the USER-MISC package. It is
|
|
only enabled if LAMMPS was built with that package. See the <a class="reference internal" href="Section_start.html#start-3"><span class="std std-ref">Making LAMMPS</span></a> section for more info.</p>
|
|
<p>Using dipole pair styles with <em>electron</em> <a class="reference internal" href="units.html"><span class="doc">units</span></a> is not
|
|
currently supported.</p>
|
|
</div>
|
|
<div class="section" id="related-commands">
|
|
<h2>Related commands</h2>
|
|
<p><a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a></p>
|
|
<p><strong>Default:</strong> none</p>
|
|
<hr class="docutils" />
|
|
<p id="allen"><strong>(Allen)</strong> Allen and Tildesley, Computer Simulation of Liquids,
|
|
Clarendon Press, Oxford, 1987.</p>
|
|
<p id="toukmaji"><strong>(Toukmaji)</strong> Toukmaji, Sagui, Board, and Darden, J Chem Phys, 113,
|
|
10913 (2000).</p>
|
|
<p id="stoddard"><strong>(Stoddard)</strong> Stoddard and Ford, Phys Rev A, 8, 1504 (1973).</p>
|
|
<p id="price"><strong>(Price)</strong> Price, Stone and Alderton, Mol Phys, 52, 987 (1984).</p>
|
|
</div>
|
|
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