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<div class="section" id="fix-qmmm-command">
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<span id="index-0"></span><h1>fix qmmm 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">fix</span> <span class="n">ID</span> <span class="n">group</span><span class="o">-</span><span class="n">ID</span> <span class="n">qmmm</span>
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</pre></div>
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</div>
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<ul class="simple">
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<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><span class="doc">fix</span></a> command</li>
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<li>qmmm = style name of this fix command</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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<p>fix 1 qmol qmmm</p>
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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>This fix provides functionality to enable a quantum
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mechanics/molecular mechanice (QM/MM) coupling of LAMMPS to a quantum
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mechanical code. The current implementation only supports an ONIOM
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style mechanical coupling to the <a class="reference external" href="http://www.quantum-espresso.org">Quantum ESPRESSO</a> plane
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wave DFT package. Electrostatic coupling is in preparation and the
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interface has been written in a manner that coupling to other QM codes
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should be possible without changes to LAMMPS itself.</p>
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<p>The interface code for this is in the lib/qmmm directory of the LAMMPS
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distribution and is being made available at this early stage of
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development in order to encourage contributions for interfaces to
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other QM codes. This will allow the LAMMPS side of the implementation
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to be adapted if necessary before being finalized.</p>
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<p>Details about how to use this fix are currently documented in the
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description of the QM/MM interface code itself in lib/qmmm/README.</p>
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</div>
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<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
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<h2>Restart, fix_modify, output, run start/stop, minimize info</h2>
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<p>No information about this fix is written to <a class="reference internal" href="restart.html"><span class="doc">binary restart files</span></a>. None of the <a class="reference internal" href="fix_modify.html"><span class="doc">fix_modify</span></a> options
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are relevant to this fix. No global scalar or vector or per-atom
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quantities are stored by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">output commands</span></a>. No parameter of this fix can
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be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><span class="doc">run</span></a> command.
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This fix is not invoked during <a class="reference internal" href="minimize.html"><span class="doc">energy minimization</span></a>.</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>This fix is part of the USER-QMMM package. It is only enabled if
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LAMMPS was built with that package. It also requires building a
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library provided with LAMMPS. 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>The fix is only functional when LAMMPS is built as a library and
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linked with a compatible QM program and a QM/MM frontend into a QM/MM
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executable. See the lib/qmmm/README file for details.</p>
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<p><strong>Related commands:</strong> none</p>
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<p><strong>Default:</strong> none</p>
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