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Commit 57b24b56 authored by sjplimp's avatar sjplimp
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updated USER-MANIFOLD doc pages

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15516 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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......@@ -158,7 +158,7 @@ keyword = <em>every</em>
<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>.
single-particle constraints as explained in <a class="reference internal" href="fix_nvt_manifold_rattle.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
......@@ -191,9 +191,6 @@ This fix is not invoked during <a class="reference internal" href="minimize.html
<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>
<p>Only use this with <em>min_style hftn</em> or <em>min_style quickmin</em>. If not, the constraints
will not be satisfied very well at all. A warning is generated if the <em>min_style</em> is
incompatible but no error.</p>
</div>
<hr class="docutils" />
<div class="section" id="related-commands">
......@@ -202,7 +199,7 @@ incompatible but no error.</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, ???, (2016), to be published,
<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>
</div>
</div>
......
......@@ -157,7 +157,7 @@ keyword = <em>temp</em> or <em>tchain</em> or <em>every</em>
</div>
<div class="section" id="description">
<h2>Description</h2>
<p>This fix combines the RATTLE-based <a class="reference internal" href="fix_shake.html#andersen"><span class="std std-ref">(Andersen)</span></a> time integrator of <a class="reference internal" href="fix_nve_manifold_rattle.html"><span class="doc">fix nve/manifold/rattle</span></a> <a class="reference internal" href="manifolds.html#paquay"><span class="std std-ref">(Paquay)</span></a> with a Nose-Hoover-chain thermostat to sample the
<p>This fix combines the RATTLE-based <a class="reference internal" href="fix_shake.html#andersen"><span class="std std-ref">(Andersen)</span></a> time integrator of <a class="reference internal" href="fix_nve_manifold_rattle.html"><span class="doc">fix nve/manifold/rattle</span></a> <a class="reference internal" href="#paquay"><span class="std std-ref">(Paquay)</span></a> with a Nose-Hoover-chain thermostat to sample the
canonical ensemble of particles constrained to a curved surface (manifold). This sampling does suffer from discretization bias of O(dt).
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>
</div>
......@@ -176,9 +176,6 @@ This fix is not invoked during <a class="reference internal" href="minimize.html
<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>
<p>Only use this with <em>min_style hftn</em> or <em>min_style quickmin</em>. If not, the constraints
will not be satisfied very well at all. A warning is generated if the <em>min_style</em> is
incompatible but no error.</p>
</div>
<hr class="docutils" />
<div class="section" id="related-commands">
......@@ -187,7 +184,7 @@ incompatible but no error.</p>
<strong>Default:</strong> every = 0</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, ???, (2016), to be published,
<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>
</div>
</div>
......
......@@ -76,10 +76,6 @@ This fix is part of the USER-MANIFOLD package. It is only enabled if LAMMPS
was built with that package. See the "Making LAMMPS"_Section_start.html#start_3
section for more info.
Only use this with {min_style hftn} or {min_style quickmin}. If not, the constraints
will not be satisfied very well at all. A warning is generated if the {min_style} is
incompatible but no error.
:line
[Related commands:]
......@@ -94,7 +90,7 @@ incompatible but no error.
[(Andersen)] Andersen, J. Comp. Phys. 52, 24, (1983).
:link(Paquay)
[(Paquay)] Paquay and Kusters, Biophys. J., 110, ???, (2016), to be published,
[(Paquay)] Paquay and Kusters, Biophys. J., 110, 6, (2016).
preprint available at "arXiv:1411.3019"_http://arxiv.org/abs/1411.3019/.
......@@ -62,10 +62,6 @@ This fix is part of the USER-MANIFOLD package. It is only enabled if LAMMPS
was built with that package. See the "Making LAMMPS"_Section_start.html#start_3
section for more info.
Only use this with {min_style hftn} or {min_style quickmin}. If not, the constraints
will not be satisfied very well at all. A warning is generated if the {min_style} is
incompatible but no error.
:line
......@@ -80,6 +76,6 @@ incompatible but no error.
[(Andersen)] Andersen, J. Comp. Phys. 52, 24, (1983).
:link(Paquay)
[(Paquay)] Paquay and Kusters, Biophys. J., 110, ???, (2016), to be published,
[(Paquay)] Paquay and Kusters, Biophys. J., 110, 6, (2016).
preprint available at "arXiv:1411.3019"_http://arxiv.org/abs/1411.3019/.
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