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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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<div class="section" id="compute-modify-command">
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<span id="index-0"></span><h1>compute_modify command<a class="headerlink" href="#compute-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>compute_modify compute-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>compute-ID = ID of the compute to modify</li>
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<li>one or more keyword/value pairs may be listed</li>
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<li>keyword = <em>extra</em> or <em>dynamic</em></li>
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</ul>
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<pre class="literal-block">
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<em>extra</em> value = N
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<HR>
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<H3>compute_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>compute_modify compute-ID keyword value ...
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</PRE>
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<UL><LI>compute-ID = ID of the compute to modify
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<LI>one or more keyword/value pairs may be listed
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<LI>keyword = <I>extra</I> or <I>dynamic</I>
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<PRE> <I>extra</I> value = N
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N = # of extra degrees of freedom to subtract
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<em>dynamic</em> value = <em>yes</em> or <em>no</em>
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<I>dynamic</I> value = <I>yes</I> or <I>no</I>
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yes/no = do or do not recompute the number of atoms contributing to the temperature
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<em>thermo</em> value = <em>yes</em> or <em>no</em>
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yes/no = do or do not add contributions from fixes to the potential energy
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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>compute_modify myTemp extra 0
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compute_modify newtemp dynamic yes extra 600
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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 compute. Not
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all compute styles support all parameters.</p>
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<p>The <em>extra</em> keyword refers to how many degrees-of-freedom are
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<I>thermo</I> value = <I>yes</I> or <I>no</I>
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yes/no = do or do not add contributions from fixes to the potential energy
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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>compute_modify myTemp extra 0
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compute_modify newtemp dynamic yes extra 600
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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 compute. Not
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all compute styles support all parameters.
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</P>
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<P>The <I>extra</I> keyword refers to how many degrees-of-freedom are
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subtracted (typically from 3N) as a normalizing factor in a
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temperature computation. Only computes that compute a temperature use
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this option. The default is 2 or 3 for <a class="reference internal" href="dimension.html"><em>2d or 3d systems</em></a> which is a correction factor for an ensemble
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this option. The default is 2 or 3 for <A HREF = "dimension.html">2d or 3d
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systems</A> which is a correction factor for an ensemble
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of velocities with zero total linear momentum. You can use a negative
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number for the <em>extra</em> parameter if you need to add
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degrees-of-freedom. See the <a class="reference internal" href="compute_temp_asphere.html"><em>compute temp/asphere</em></a> command for an example.</p>
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<p>The <em>dynamic</em> keyword determines whether the number of atoms N in the
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number for the <I>extra</I> parameter if you need to add
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degrees-of-freedom. See the <A HREF = "compute_temp_asphere.html">compute
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temp/asphere</A> command for an example.
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</P>
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<P>The <I>dynamic</I> keyword determines whether the number of atoms N in the
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compute group is re-computed each time a temperature is computed.
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Only compute styles that compute a temperature use this option. By
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default, N is assumed to be constant. If you are adding atoms to the
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system (see the <a class="reference internal" href="fix_pour.html"><em>fix pour</em></a> or <a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a> commands) or expect atoms to be lost
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system (see the <A HREF = "fix_pour.html">fix pour</A> or <A HREF = "fix_deposit.html">fix
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deposit</A> commands) or expect atoms to be lost
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(e.g. due to evaporation), then this option should be used to insure
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the temperature is correctly normalized.</p>
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<p>The <em>thermo</em> keyword determines whether the potential energy
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contribution calculated by some <a class="reference internal" href="fix.html"><em>fixes</em></a> is added to the
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the temperature is correctly normalized.
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</P>
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<P>The <I>thermo</I> keyword determines whether the potential energy
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contribution calculated by some <A HREF = "fix.html">fixes</A> is added to the
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potential energy calculated by the compute. Currently, only the
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compute of style <em>pe</em> uses this option. See the doc pages for
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<a class="reference internal" href="fix.html"><em>individual fixes</em></a> for details.</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="compute.html"><em>compute</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 extra = 2 or 3 for 2d or 3d systems and
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dynamic = no. Thermo is <em>yes</em> if the compute of style <em>pe</em> was
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defined with no extra keywords; otherwise it is <em>no</em>.</p>
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compute of style <I>pe</I> uses this option. See the doc pages for
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<P><B>Default:</B>
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<P>The option defaults are extra = 2 or 3 for 2d or 3d systems and
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dynamic = no. Thermo is <I>yes</I> if the compute of style <I>pe</I> was
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defined with no extra keywords; otherwise it is <I>no</I>.
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