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<title>pair_style nm/cut command — LAMMPS 15 May 2015 version documentation</title>
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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<a class="headerlink" href="#pair-style-nm-cut-command" title="Permalink to this headline">¶</a></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<a class="headerlink" href="#pair-style-nm-cut-coul-cut-command" title="Permalink to this headline">¶</a></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<a class="headerlink" href="#pair-style-nm-cut-coul-long-command" title="Permalink to this headline">¶</a></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<a class="headerlink" href="#pair-style-nm-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-nm-cut-coul-cut-omp-command">
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<h1>pair_style nm/cut/coul/cut/omp command<a class="headerlink" href="#pair-style-nm-cut-coul-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-nm-cut-coul-long-omp-command">
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<h1>pair_style nm/cut/coul/long/omp command<a class="headerlink" href="#pair-style-nm-cut-coul-long-omp-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>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<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 nm/cut 12.0
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pair_coeff * * 0.01 5.4 8.0 7.0
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pair_coeff 1 1 0.01 4.4 7.0 6.0
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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 nm/cut/coul/cut 12.0 15.0
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pair_coeff * * 0.01 5.4 8.0 7.0
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pair_coeff 1 1 0.01 4.4 7.0 6.0
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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 nm/cut/coul/long 12.0 15.0
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pair_coeff * * 0.01 5.4 8.0 7.0
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pair_coeff 1 1 0.01 4.4 7.0 6.0
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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>nm</em> computes site-site interactions based on the N-M potential
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by <a class="reference internal" href="#clarke"><span>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"><em>dielectric</em></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"><em>kspace_style</em></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"><em>pair_coeff</em></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"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></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"><em>pair_modify</em></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"><em>pair_modify</em></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"><em>pair_modify</em></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"><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>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"><em>run_style respa</em></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>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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</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 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>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></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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