forked from lijiext/lammps
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HTML
260 lines
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<a href="Manual.html" class="icon icon-home"> LAMMPS
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<ul>
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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_start.html">2. Getting Started</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</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_howto.html">6. How-to discussions</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance & scalability</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying & extending LAMMPS</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 class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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<li><a href="Manual.html">Docs</a> »</li>
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<li>fix_modify command</li>
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<a href="http://lammps.sandia.gov">Website</a>
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<a href="Section_commands.html#comm">Commands</a>
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<div class="section" id="fix-modify-command">
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<span id="index-0"></span><h1>fix_modify 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_modify</span> <span class="n">fix</span><span class="o">-</span><span class="n">ID</span> <span class="n">keyword</span> <span class="n">value</span> <span class="o">...</span>
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</pre></div>
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</div>
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<ul class="simple">
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<li>fix-ID = ID of the fix to modify</li>
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<li>one or more keyword/value pairs may be appended</li>
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<li>keyword = <em>temp</em> or <em>press</em> or <em>energy</em></li>
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</ul>
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<pre class="literal-block">
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<em>temp</em> value = compute ID that calculates a temperature
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<em>press</em> value = compute ID that calculates a pressure
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<em>energy</em> value = <em>yes</em> or <em>no</em>
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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</h2>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">fix_modify</span> <span class="mi">3</span> <span class="n">temp</span> <span class="n">myTemp</span> <span class="n">press</span> <span class="n">myPress</span>
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<span class="n">fix_modify</span> <span class="mi">1</span> <span class="n">energy</span> <span class="n">yes</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>Modify one or more parameters of a previously defined fix. Only
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specific fix styles support specific parameters. See the doc pages
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for individual fix commands for info on which ones support which
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fix_modify parameters.</p>
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<p>The <em>temp</em> keyword is used to determine how a fix computes
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temperature. The specified compute ID must have been previously
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defined by the user via the <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> command and it must
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be a style of compute that calculates a temperature. All fixes that
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compute temperatures define their own compute by default, as described
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in their documentation. Thus this option allows the user to override
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the default method for computing T.</p>
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<p>The <em>press</em> keyword is used to determine how a fix computes pressure.
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The specified compute ID must have been previously defined by the user
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via the <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> command and it must be a style of
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compute that calculates a pressure. All fixes that compute pressures
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define their own compute by default, as described in their
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documentation. Thus this option allows the user to override the
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default method for computing P.</p>
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<p>For fixes that calculate a contribution to the potential energy of the
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system, the <em>energy</em> keyword will include that contribution in
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thermodynamic output of potential energy. See the
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<a class="reference internal" href="thermo_style.html"><span class="doc">thermo_style</span></a> command for info on how potential
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energy is output. The contribution by itself can be printed by using
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the keyword f_ID in the thermo_style custom command, where ID is the
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fix-ID of the appropriate fix. Note that you must use this setting
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for a fix if you are using it when performing an <a class="reference internal" href="minimize.html"><span class="doc">energy minimization</span></a> and if you want the energy and forces it
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produces to be part of the optimization criteria.</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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<blockquote>
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<div>none</div></blockquote>
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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="fix.html"><span class="doc">fix</span></a>, <a class="reference internal" href="compute_temp.html"><span class="doc">compute temp</span></a>, <a class="reference internal" href="compute_pressure.html"><span class="doc">compute pressure</span></a>, <a class="reference internal" href="thermo_style.html"><span class="doc">thermo_style</span></a></p>
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</div>
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<div class="section" id="default">
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<h2>Default</h2>
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<p>The option defaults are temp = ID defined by fix, press = ID defined
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by fix, energy = no.</p>
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