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<title>bond_write command — LAMMPS documentation</title>
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<li class="toctree-l2 current"><a class="current reference internal" href="#">bond_write command</a><ul>
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<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></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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<pre class="literal-block">
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bond_write btype N inner outer file keyword itype jtype
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</pre>
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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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<pre class="literal-block">
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bond_write 1 500 0.5 3.5 table.txt Harmonic_1
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bond_write 3 1000 0.1 6.0 table.txt Morse
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</pre>
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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
|
|
file.</p>
|
|
<p>The energy and force values are computed at distances from inner to
|
|
outer for 2 interacting atoms forming a bond of type btype, using the
|
|
appropriate <a class="reference internal" href="bond_coeff.html"><span class="doc">bond_coeff</span></a> coefficients. N evenly spaced
|
|
distances are used.</p>
|
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<p>For example, for N = 7, inner = 1.0, and outer = 4.0,
|
|
values are computed at r = 1.0, 1.5, 2.0, 2.5, 3.0, 3.5, 4.0.</p>
|
|
<p>The file is written in the format used as input for the
|
|
<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
|
|
section name. Each line written to the file lists an index number
|
|
(1-N), a distance (in distance units), an energy (in energy units),
|
|
and a force (in force units).</p>
|
|
</div>
|
|
<div class="section" id="restrictions">
|
|
<h2>Restrictions</h2>
|
|
<p>All force field coefficients for bond and other kinds of interactions
|
|
must be set before this command can be invoked.</p>
|
|
<p>Due to how the bond force is computed, an inner value > 0.0 must
|
|
be specified even if the potential has a finite value at r = 0.0.</p>
|
|
</div>
|
|
<div class="section" id="related-commands">
|
|
<h2>Related commands</h2>
|
|
<p><a class="reference internal" href="bond_table.html"><span class="doc">bond_style table</span></a>,
|
|
<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>
|
|
<p><strong>Default:</strong> none</p>
|
|
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|
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<footer>
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<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
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<a href="boundary.html" class="btn btn-neutral float-right" title="boundary command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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<a href="bond_style.html" class="btn btn-neutral" title="bond_style command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
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<hr/>
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<p>
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© Copyright 2013 Sandia Corporation.
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