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<title>bond_write command — LAMMPS documentation</title>
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<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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<li>bond_write command</li>
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<div class="section" id="bond-write-command">
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<span id="index-0"></span><h1>bond_write 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">bond_write</span> <span class="n">btype</span> <span class="n">N</span> <span class="n">inner</span> <span class="n">outer</span> <span class="n">file</span> <span class="n">keyword</span> <span class="n">itype</span> <span class="n">jtype</span>
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</pre></div>
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<ul class="simple">
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<li>btype = bond types</li>
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<li>N = # of values</li>
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<li>inner,outer = inner and outer bond length (distance units)</li>
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<li>file = name of file to write values to</li>
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<li>keyword = section name in file for this set of tabulated values</li>
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<li>itype,jtype = 2 atom types (optional)</li>
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<li></li>
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</ul>
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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">bond_write</span> <span class="mi">1</span> <span class="mi">500</span> <span class="mf">0.5</span> <span class="mf">3.5</span> <span class="n">table</span><span class="o">.</span><span class="n">txt</span> <span class="n">Harmonic_1</span>
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<span class="n">bond_write</span> <span class="mi">3</span> <span class="mi">1000</span> <span class="mf">0.1</span> <span class="mf">6.0</span> <span class="n">table</span><span class="o">.</span><span class="n">txt</span> <span class="n">Morse</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>Write energy and force values to a file as a function of distance for
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the currently defined bond potential. This is useful for plotting the
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potential function or otherwise debugging its values. If the file
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already exists, the table of values is appended to the end of the file
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to allow multiple tables of energy and force to be included in one
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file.</p>
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<p>The energy and force values are computed at distances from inner to
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outer for 2 interacting atoms forming a bond of type btype, using the
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appropriate <a class="reference internal" href="bond_coeff.html"><span class="doc">bond_coeff</span></a> coefficients. N evenly spaced
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distances are used.</p>
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<p>For example, for N = 7, inner = 1.0, and outer = 4.0,
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values are computed at r = 1.0, 1.5, 2.0, 2.5, 3.0, 3.5, 4.0.</p>
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<p>The file is written in the format used as input for the
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<a class="reference internal" href="bond_style.html"><span class="doc">bond_style</span></a> <em>table</em> option with <em>keyword</em> as the
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section name. Each line written to the file lists an index number
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(1-N), a distance (in distance units), an energy (in energy units),
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and a force (in force units).</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>All force field coefficients for bond and other kinds of interactions
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must be set before this command can be invoked.</p>
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<p>Due to how the bond force is computed, an inner value > 0.0 must
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be specified even if the potential has a finite value at r = 0.0.</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="bond_table.html"><span class="doc">bond_style table</span></a>,
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<a class="reference internal" href="bond_style.html"><span class="doc">bond_style</span></a>, <a class="reference internal" href="bond_coeff.html"><span class="doc">bond_coeff</span></a></p>
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<p><strong>Default:</strong> none</p>
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