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<li>pair_style nm/cut command</li>
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<div class="section" id="pair-style-nm-cut-command">
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<span id="index-0"></span><h1>pair_style nm/cut command</h1>
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</div>
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<div class="section" id="pair-style-nm-cut-coul-cut-command">
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<h1>pair_style nm/cut/coul/cut command</h1>
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</div>
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<div class="section" id="pair-style-nm-cut-coul-long-command">
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<h1>pair_style nm/cut/coul/long command</h1>
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</div>
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<div class="section" id="pair-style-nm-cut-omp-command">
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<h1>pair_style nm/cut/omp command</h1>
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</div>
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<div class="section" id="pair-style-nm-cut-coul-cut-omp-command">
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<h1>pair_style nm/cut/coul/cut/omp command</h1>
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</div>
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<div class="section" id="pair-style-nm-cut-coul-long-omp-command">
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<h1>pair_style nm/cut/coul/long/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">style</span> <span class="n">args</span>
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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>nm/cut</em> or <em>nm/cut/coul/cut</em> or <em>nm/cut/coul/long</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>nm/cut</em> args = cutoff
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cutoff = global cutoff for Pair interactions (distance units)
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<em>nm/cut/coul/cut</em> args = cutoff (cutoff2)
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cutoff = global cutoff for Pair (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>nm/cut/coul/long</em> args = cutoff (cutoff2)
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cutoff = global cutoff for Pair (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</h2>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">pair_style</span> <span class="n">nm</span><span class="o">/</span><span class="n">cut</span> <span class="mf">12.0</span>
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<span class="n">pair_coeff</span> <span class="o">*</span> <span class="o">*</span> <span class="mf">0.01</span> <span class="mf">5.4</span> <span class="mf">8.0</span> <span class="mf">7.0</span>
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<span class="n">pair_coeff</span> <span class="mi">1</span> <span class="mi">1</span> <span class="mf">0.01</span> <span class="mf">4.4</span> <span class="mf">7.0</span> <span class="mf">6.0</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">nm</span><span class="o">/</span><span class="n">cut</span><span class="o">/</span><span class="n">coul</span><span class="o">/</span><span class="n">cut</span> <span class="mf">12.0</span> <span class="mf">15.0</span>
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<span class="n">pair_coeff</span> <span class="o">*</span> <span class="o">*</span> <span class="mf">0.01</span> <span class="mf">5.4</span> <span class="mf">8.0</span> <span class="mf">7.0</span>
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<span class="n">pair_coeff</span> <span class="mi">1</span> <span class="mi">1</span> <span class="mf">0.01</span> <span class="mf">4.4</span> <span class="mf">7.0</span> <span class="mf">6.0</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">nm</span><span class="o">/</span><span class="n">cut</span><span class="o">/</span><span class="n">coul</span><span class="o">/</span><span class="n">long</span> <span class="mf">12.0</span> <span class="mf">15.0</span>
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<span class="n">pair_coeff</span> <span class="o">*</span> <span class="o">*</span> <span class="mf">0.01</span> <span class="mf">5.4</span> <span class="mf">8.0</span> <span class="mf">7.0</span>
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<span class="n">pair_coeff</span> <span class="mi">1</span> <span class="mi">1</span> <span class="mf">0.01</span> <span class="mf">4.4</span> <span class="mf">7.0</span> <span class="mf">6.0</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>nm</em> computes site-site interactions based on the N-M potential
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by <a class="reference internal" href="#clarke"><span class="std std-ref">Clarke</span></a>, mainly used for ionic liquids. A site can
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represent a single atom or a united-atom site. The energy of an
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interaction has the following form:</p>
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<img alt="_images/pair_nm.jpg" class="align-center" src="_images/pair_nm.jpg" />
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<p>Rc is the cutoff.</p>
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<p>Style <em>nm/cut/coul/cut</em> adds a Coulombic pairwise interaction given by</p>
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<img alt="_images/pair_coulomb.jpg" class="align-center" src="_images/pair_coulomb.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 2 atoms, and epsilon is the dielectric constant which can be set
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by the <a class="reference internal" href="dielectric.html"><span class="doc">dielectric</span></a> command. If one cutoff is
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specified in the pair_style command, it is used for both the NM and
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Coulombic terms. If two cutoffs are specified, they are used as
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cutoffs for the NM and Coulombic terms respectively.</p>
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<p>Styles <em>nm/cut/coul/long</em> compute the same
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Coulombic interactions as style <em>nm/cut/coul/cut</em> except that an
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additional damping factor is applied to the Coulombic term so it can
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be used in conjunction with the <a class="reference internal" href="kspace_style.html"><span class="doc">kspace_style</span></a>
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command and its <em>ewald</em> or <em>pppm</em> option. The Coulombic cutoff
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specified for this style means that pairwise interactions within this
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distance are computed directly; interactions outside that distance are
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computed in reciprocal space.</p>
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<p>For all of the <em>nm</em> pair styles, the following coefficients must
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be defined for each pair of atoms types
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via the <a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a> command as in the
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examples 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>E0 (energy units)</li>
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<li>r0 (distance units)</li>
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<li>n (unitless)</li>
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<li>m (unitless)</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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NM 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 NM
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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 NM and Coulombic cutoffs for this
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type pair. You cannot specify 2 cutoffs for style <em>nm</em>, since it
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has no Coulombic terms.</p>
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<p>For <em>nm/cut/coul/long</em> only the NM cutoff can be specified since a
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Coulombic cutoff cannot be specified for an individual I,J type pair.
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All type pairs use the same global Coulombic cutoff specified in the
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pair_style command.</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>These pair styles do not support mixing. Thus, coefficients for all
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I,J pairs must be specified explicitly.</p>
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<p>All of the <em>nm</em> pair styles supports the
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<a class="reference internal" href="pair_modify.html"><span class="doc">pair_modify</span></a> shift option for the energy of the pair
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interaction.</p>
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<p>The <em>nm/cut/coul/long</em> pair styles support the
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<a class="reference internal" href="pair_modify.html"><span class="doc">pair_modify</span></a> table option since they can tabulate
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the short-range portion of the long-range Coulombic interaction.</p>
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<p>All of the <em>nm</em> pair styles 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 a long-range tail correction to the energy and
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pressure for the NM portion of the pair interaction.</p>
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<p>All of the <em>nm</em> pair styles write their 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
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to be specified in an input script that reads a restart file.</p>
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<p>All of the <em>nm</em> pair styles can only be used via the <em>pair</em> keyword of
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the <a class="reference internal" href="run_style.html"><span class="doc">run_style respa</span></a> command. They do not support the
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<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
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<hr class="docutils" />
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<p>Styles with a <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
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issues.</p>
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<p>These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
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USER-OMP and OPT packages, respectively. They are only enabled if
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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>
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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 class="std std-ref">-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"><span class="doc">suffix</span></a> command in your input script.</p>
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<p>See <a class="reference internal" href="Section_accelerate.html"><span class="doc">Section_accelerate</span></a> of the manual for
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more instructions on how to use the accelerated styles effectively.</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>These pair styles are part of the MISC package. It is only enabled if
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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>
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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></p>
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<p><strong>Default:</strong> none</p>
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<hr class="docutils" />
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<p id="clarke"><strong>(Clarke)</strong> Clarke and Smith, J Chem Phys, 84, 2290 (1986).</p>
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