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<li>pair_style lj/cut/dipole/cut command</li>
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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<a class="headerlink" href="#pair-style-lj-cut-dipole-cut-command" title="Permalink to this headline">¶</a></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<a class="headerlink" href="#pair-style-lj-cut-dipole-cut-gpu-command" title="Permalink to this headline">¶</a></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<a class="headerlink" href="#pair-style-lj-cut-dipole-cut-omp-command" title="Permalink to this headline">¶</a></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<a class="headerlink" href="#pair-style-lj-sf-dipole-sf-command" title="Permalink to this headline">¶</a></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<a class="headerlink" href="#pair-style-lj-sf-dipole-sf-gpu-command" title="Permalink to this headline">¶</a></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<a class="headerlink" href="#pair-style-lj-sf-dipole-sf-omp-command" title="Permalink to this headline">¶</a></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<a class="headerlink" href="#pair-style-lj-cut-dipole-long-command" title="Permalink to this headline">¶</a></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<a class="headerlink" href="#pair-style-lj-long-dipole-long-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 lj/cut/dipole/cut cutoff (cutoff2)
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pair_style lj/sf/dipole/sf cutoff (cutoff2)
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pair_style lj/cut/dipole/long cutoff (cutoff2)
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pair_style lj/long/dipole/long flag_lj flag_coul cutoff (cutoff2)
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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<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 lj/cut/dipole/cut 10.0
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pair_coeff * * 1.0 1.0
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pair_coeff 2 3 1.0 1.0 2.5 4.0
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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 lj/sf/dipole/sf 9.0
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pair_coeff * * 1.0 1.0
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pair_coeff 2 3 1.0 1.0 2.5 4.0
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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 lj/cut/dipole/long 10.0
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pair_coeff * * 1.0 1.0
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pair_coeff 2 3 1.0 1.0 2.5 4.0
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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 lj/long/dipole/long long long 3.5 10.0
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pair_coeff * * 1.0 1.0
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pair_coeff 2 3 1.0 1.0 2.5 4.0
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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>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>(Allen)</span></a> and in <a class="reference internal" href="#toukmaji"><span>(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>(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>(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>(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>(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>(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>(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"><em>kspace_style</em></a> must be defined to
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use this pair style. Currently, only <a class="reference internal" href="kspace_style.html"><em>kspace_style ewald/disp</em></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>(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"><em>kspace_style ewald_disp</em></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"><em>pair_style lj/cut</em></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"><em>kspace_style</em></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"><em>fix nve/sphere update dipole</em></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"><em>fix langevin</em></a> command can be used to thermostat the
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rotational motion. The <a class="reference internal" href="compute_temp_sphere.html"><em>compute temp/sphere</em></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"><em>atom_style dipole</em></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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<code class="xref doc docutils literal"><span class="pre">dipole</span></code> 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"><em>read_data</em></a> command. Their initial
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orientation can be defined by the <a class="reference internal" href="set.html"><em>set dipole</em></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"><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>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"><em>Section_accelerate</em></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
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issues.</p>
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<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
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KOKKOS, USER-OMP and OPT packages, respectively. They are only
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enabled if LAMMPS was built with those packages. 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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<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="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
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use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
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<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
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more instructions on how to use the accelerated styles effectively.</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 distances for this pair style can be mixed. The default
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mix value is <em>geometric</em>. See the “pair_modify” command for details.</p>
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<p>For atom type pairs I,J and I != J, the A, sigma, d1, and d2
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coefficients and cutoff distance for this pair style can be mixed. A
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is an energy value mixed like a LJ epsilon. D1 and d2 are distance
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values and are mixed like sigma. 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 does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
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shift option for the energy of the Lennard-Jones portion of the pair
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interaction; such energy goes to zero at the cutoff by construction.</p>
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<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></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"><em>pair_modify</em></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 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 can only be used via the <em>pair</em> keyword of the
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<a class="reference internal" href="run_style.html"><em>run_style respa</em></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<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></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>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>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"><em>units</em></a> is not
|
|
currently supported.</p>
|
|
</div>
|
|
<div class="section" id="related-commands">
|
|
<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
|
|
<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></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>
|
|
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