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<li>compute temp/drude command</li>
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<div class="section" id="compute-temp-drude-command">
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<span id="index-0"></span><h1>compute temp/drude command<a class="headerlink" href="#compute-temp-drude-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>compute ID group-ID temp/drude
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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="compute.html"><em>compute</em></a> command</li>
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<li>temp/drude = style name of this compute 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<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
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<div class="highlight-python"><div class="highlight"><pre>compute TDRUDE all temp/drude
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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>Define a computation that calculates the temperatures of core-Drude
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pairs. This compute is designed to be used with the
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<a class="reference internal" href="tutorial_drude.html"><em>thermalized Drude oscillator model</em></a>. Polarizable
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models in LAMMPS are described in <a class="reference internal" href="Section_howto.html#howto-25"><span>this Section</span></a>.</p>
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<p>Drude oscillators consist of a core particle and a Drude particle
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connected by a harmonic bond, and the relative motion of these Drude
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oscillators is usually maintained cold by a specific thermostat that
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acts on the relative motion of the core-Drude particle
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pairs. Therefore, because LAMMPS considers Drude particles as normal
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atoms in its default temperature compute (<a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> command), the reduced temperature of the
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core-Drude particle pairs is not calculated correctly.</p>
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<p>By contrast, this compute calculates the temperature of the cores
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using center-of-mass velocities of the core-Drude pairs, and the
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reduced temperature of the Drude particles using the relative
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velocities of the Drude particles with respect to their cores.
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Non-polarizable atoms are considered as cores. Their velocities
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contribute to the temperature of the cores.</p>
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<p><strong>Output info:</strong></p>
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<p>This compute calculates a global scalar (the temperature) and a global
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vector of length 6, which can be accessed by indices 1-6, whose components
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are</p>
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<ol class="arabic simple">
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<li>temperature of the centers of mass (temperature units)</li>
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<li>temperature of the dipoles (temperature units)</li>
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<li>number of degrees of freedom of the centers of mass</li>
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<li>number of degrees of freedom of the dipoles</li>
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<li>kinetic energy of the centers of mass (energy units)</li>
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<li>kinetic energy of the dipoles (energy units)</li>
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</ol>
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<p>These values can be used by any command that uses global scalar or
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vector values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
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options.</p>
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<p>Both the scalar value and the first two values of the vector
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calculated by this compute are “intensive”. The other 4 vector values
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are “extensive”.</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>The number of degrees of freedom contributing to the temperature is
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assumed to be constant for the duration of the run unless the
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<em>fix_modify</em> command sets the option <em>dynamic yes</em>.</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="fix_drude.html"><em>fix drude</em></a>, <a class="reference internal" href="fix_langevin_drude.html"><em>fix langevin/drude</em></a>, <a class="reference internal" href="fix_drude_transform.html"><em>fix drude/transform</em></a>, <a class="reference internal" href="pair_thole.html"><em>pair_style thole</em></a>, <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a></p>
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<p><strong>Default:</strong> none</p>
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