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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15202 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-06-17 23:24:05 +00:00
parent d89ee2a40d
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doc/html/fix_modify.html
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@ -134,18 +134,20 @@
<ul class="simple">
<li>fix-ID = ID of the fix to modify</li>
<li>one or more keyword/value pairs may be appended</li>
<li>keyword = <em>temp</em> or <em>press</em> or <em>energy</em></li>
<li>keyword = <em>temp</em> or <em>press</em> or <em>energy</em> or <em>respa</em></li>
</ul>
<pre class="literal-block">
<em>temp</em> value = compute ID that calculates a temperature
<em>press</em> value = compute ID that calculates a pressure
<em>energy</em> value = <em>yes</em> or <em>no</em>
<em>respa</em> value = <em>1</em> to <em>max respa level</em> or <em>0</em> (= outmost level)
</pre>
</div>
<div class="section" id="examples">
<h2>Examples</h2>
<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>
<span class="n">fix_modify</span> <span class="mi">1</span> <span class="n">energy</span> <span class="n">yes</span>
<span class="n">fix_modify</span> <span class="n">tether</span> <span class="n">respa</span> <span class="mi">2</span>
</pre></div>
</div>
</div>
@ -178,6 +180,16 @@ 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>
<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.
This is a number ranging from 1 to the number of levels. If the RESPA
level is larger than the current maximum, the outermost level will be
used, which is also the default setting. This default can be restored
using a value of <em>0</em> for the RESPA level. The affected fix has to be
programmed to support this feature; if not, <em>fix_modify</em> will report
an error. Active fixes with a custom RESPA level setting are reported
with their specified level at the beginning of a r-RESPA run.</p>
</div>
<div class="section" id="restrictions">
<h2>Restrictions</h2>
@ -191,7 +203,7 @@ produces to be part of the optimization criteria.</p>
<div class="section" id="default">
<h2>Default</h2>
<p>The option defaults are temp = ID defined by fix, press = ID defined
by fix, energy = no.</p>
by fix, energy = no, respa = 0.</p>
</div>
</div>