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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>fix_modify command</li>
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<div class="section" id="fix-modify-command">
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<span id="index-0"></span><h1>fix_modify command<a class="headerlink" href="#fix-modify-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>fix_modify fix-ID keyword value ...
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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<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
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<div class="highlight-python"><div class="highlight"><pre>fix_modify 3 temp myTemp press myPress
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fix_modify 1 energy yes
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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>Modify one or more parameters of a previously defined fix. Only
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<HR>
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<H3>fix_modify command
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</H3>
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<P><B>Syntax:</B>
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</P>
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<PRE>fix_modify fix-ID keyword value ...
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</PRE>
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<UL><LI>fix-ID = ID of the fix to modify
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<LI>one or more keyword/value pairs may be appended
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<LI>keyword = <I>temp</I> or <I>press</I> or <I>energy</I>
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<PRE> <I>temp</I> value = compute ID that calculates a temperature
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<I>press</I> value = compute ID that calculates a pressure
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<I>energy</I> value = <I>yes</I> or <I>no</I>
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</PRE>
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</UL>
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<P><B>Examples:</B>
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</P>
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<PRE>fix_modify 3 temp myTemp press myPress
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fix_modify 1 energy yes
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</PRE>
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<P><B>Description:</B>
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</P>
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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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fix_modify parameters.
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</P>
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<P>The <I>temp</I> 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"><em>compute</em></a> command and it must
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defined by the user via the <A HREF = "compute.html">compute</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 default method for computing T.
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</P>
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<P>The <I>press</I> 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"><em>compute</em></a> command and it must be a style of
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via the <A HREF = "compute.html">compute</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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default method for computing P.
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</P>
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<P>For fixes that calculate a contribution to the potential energy of the
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system, the <I>energy</I> 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"><em>thermo_style</em></a> command for info on how potential
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<A HREF = "thermo_style.html">thermo_style</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"><em>energy minimization</em></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<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></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<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
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<p><a class="reference internal" href="fix.html"><em>fix</em></a>, <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a>, <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a>, <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a></p>
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</div>
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<div class="section" id="default">
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<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></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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for a fix if you are using it when performing an <A HREF = "minimize.html">energy
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minimization</A> and if you want the energy and forces it
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produces to be part of the optimization criteria.
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</P>
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<P><B>Restrictions:</B> none
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</P>
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<P><B>Related commands:</B>
|
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</P>
|
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<P><A HREF = "fix.html">fix</A>, <A HREF = "compute_temp.html">compute temp</A>, <A HREF = "compute_pressure.html">compute
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pressure</A>, <A HREF = "thermo_style.html">thermo_style</A>
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</P>
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<P><B>Default:</B>
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</P>
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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.
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</P>
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