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@ -173,13 +173,21 @@ documentation. Thus this option allows the user to override the
default method for computing P.</p>
<p>For fixes that calculate a contribution to the potential energy of the
system, the <em>energy</em> keyword will include that contribution in
thermodynamic output of potential energy. See the
<a class="reference internal" href="thermo_style.html"><span class="doc">thermo_style</span></a> command for info on how potential
energy is output. The contribution by itself can be printed by using
the keyword f_ID in the thermo_style custom command, where ID is the
fix-ID of the appropriate fix. Note that you must use this setting
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
produces to be part of the optimization criteria.</p>
thermodynamic output of potential energy. This is because the <em>energy
yes</em> setting must be specfied to include the fix&#8217;s global or per-atom
energy in the calculation performed by the <a class="reference internal" href="compute_pe.html"><span class="doc">compute pe</span></a> or <a class="reference internal" href="compute_pe_atom.html"><span class="doc">compute pe/atom</span></a>
commands. See the <a class="reference internal" href="thermo_style.html"><span class="doc">thermo_style</span></a> command for info
on how potential energy is output. For fixes that tally a global
energy, it can be printed by using the keyword f_ID in the
thermo_style custom command, where ID is the fix-ID of the appropriate
fix.</p>
<div class="admonition note">
<p class="first admonition-title">Note</p>
<p class="last">You must also specify the <em>energy yes</em> setting 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 produces to be part of the
optimization criteria.</p>
</div>
<p>For fixes that set or modify forces, it may be possible to select at
which <a class="reference internal" href="run_style.html"><span class="doc">r-RESPA</span></a> level the fix operates via the <em>respa</em>
keyword. The RESPA level at which the fix is active can be selected.