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<div class="section" id="fix-nve-manifold-rattle-command">
<span id="index-0"></span><h1>fix nve/manifold/rattle command</h1>
<div class="section" id="syntax">
<h2>Syntax</h2>
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">fix</span> <span class="n">ID</span> <span class="n">group</span><span class="o">-</span><span class="n">ID</span> <span class="n">nve</span><span class="o">/</span><span class="n">manifold</span><span class="o">/</span><span class="n">rattle</span> <span class="n">tol</span> <span class="n">maxit</span> <span class="n">manifold</span> <span class="n">manifold</span><span class="o">-</span><span class="n">args</span> <span class="n">keyword</span> <span class="n">value</span> <span class="o">...</span>
</pre></div>
</div>
<ul class="simple">
<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><span class="doc">fix</span></a> command</li>
<li>nve/manifold/rattle = style name of this fix command</li>
<li>tol = tolerance to which Newton iteration must converge</li>
<li>maxit = maximum number of iterations to perform</li>
<li>manifold = name of the manifold</li>
<li>manifold-args = parameters for the manifold</li>
<li>one or more keyword/value pairs may be appended</li>
</ul>
<pre class="literal-block">
keyword = <em>every</em>
<em>every</em> values = N
N = print info about iteration every N steps. N = 0 means no output
</pre>
</div>
<div class="section" id="examples">
<h2>Examples</h2>
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">nve</span><span class="o">/</span><span class="n">manifold</span><span class="o">/</span><span class="n">rattle</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">4</span> <span class="mi">10</span> <span class="n">sphere</span> <span class="mf">5.0</span>
<span class="n">fix</span> <span class="n">step</span> <span class="nb">all</span> <span class="n">nve</span><span class="o">/</span><span class="n">manifold</span><span class="o">/</span><span class="n">rattle</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">8</span> <span class="mi">100</span> <span class="n">ellipsoid</span> <span class="mf">2.5</span> <span class="mf">2.5</span> <span class="mf">5.0</span> <span class="n">every</span> <span class="mi">25</span>
</pre></div>
</div>
</div>
<div class="section" id="description">
<h2>Description</h2>
<p>Perform constant NVE integration to update position and velocity for
atoms constrained to a curved surface (manifold) in the group each
timestep. The constraint is handled by RATTLE <a class="reference internal" href="fix_shake.html#andersen"><span class="std std-ref">(Andersen)</span></a>
written out for the special case of single-particle constraints as
explained in <a class="reference internal" href="manifolds.html#paquay"><span class="std std-ref">(Paquay)</span></a>. V is volume; E is energy. This way,
the dynamics of particles constrained to curved surfaces can be
studied. If combined with <a class="reference internal" href="fix_langevin.html"><span class="doc">fix langevin</span></a>, this
generates Brownian motion of particles constrained to a curved
surface. For a list of currently supported manifolds and their
parameters, see <a class="reference internal" href="manifolds.html"><span class="doc">manifolds</span></a>.</p>
<p>Note that the particles must initially be close to the manifold in
question. If not, RATTLE will not be able to iterate until the
constraint is satisfied, and an error is generated. For simple
manifolds this can be achieved with <em>region</em> and <em>create_atoms</em>
commands, but for more complex surfaces it might be more useful to
write a script.</p>
<p>The manifold args may be equal-style variables, like so:</p>
<pre class="literal-block">
variable R equal &quot;ramp(5.0,3.0)&quot;
fix shrink_sphere all nve/manifold/rattle 1e-4 10 sphere v_R
</pre>
<p>In this case, the manifold parameter will change in time according to
the variable. This is not a problem for the time integrator as long
as the change of the manifold is slow with respect to the dynamics of
the particles. Note that if the manifold has to exert work on the
particles because of these changes, the total energy might not be
conserved.</p>
<hr class="docutils" />
<p><strong>Restart, fix_modify, output, run start/stop, minimize info:</strong></p>
<p>No information about this fix is written to <a class="reference internal" href="restart.html"><span class="doc">binary restart files</span></a>. None of the <a class="reference internal" href="fix_modify.html"><span class="doc">fix_modify</span></a> options
are relevant to this fix. No global or per-atom quantities are stored
by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">output commands</span></a>. No parameter of this fix can
be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><span class="doc">run</span></a> command.
This fix is not invoked during <a class="reference internal" href="minimize.html"><span class="doc">energy minimization</span></a>.</p>
</div>
<hr class="docutils" />
<div class="section" id="restrictions">
<h2>Restrictions</h2>
<p>This fix is part of the USER-MANIFOLD package. It is only enabled if
LAMMPS was built with that package. See the <a class="reference internal" href="Section_start.html#start-3"><span class="std std-ref">Making LAMMPS</span></a> section for more info.</p>
</div>
<hr class="docutils" />
<div class="section" id="related-commands">
<h2>Related commands</h2>
<p><a class="reference internal" href="fix_nvt_manifold_rattle.html"><span class="doc">fix nvt/manifold/rattle</span></a>, <a class="reference internal" href="fix_manifoldforce.html"><span class="doc">fix manifoldforce</span></a></p>
<p><strong>Default:</strong> every = 0, tchain = 3</p>
<hr class="docutils" />
<p id="andersen"><strong>(Andersen)</strong> Andersen, J. Comp. Phys. 52, 24, (1983).</p>
<p id="paquay"><strong>(Paquay)</strong> Paquay and Kusters, Biophys. J., 110, 6, (2016).
preprint available at <a class="reference external" href="http://arxiv.org/abs/1411.3019/">arXiv:1411.3019</a>.</p>
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