forked from lijiext/lammps
465 lines
24 KiB
HTML
465 lines
24 KiB
HTML
|
|
|
|
<!DOCTYPE html>
|
|
<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
|
|
<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
|
|
<head>
|
|
<meta charset="utf-8">
|
|
|
|
<meta name="viewport" content="width=device-width, initial-scale=1.0">
|
|
|
|
<title>fix adapt/fep command — LAMMPS documentation</title>
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
|
|
|
|
|
|
|
|
<link rel="stylesheet" href="_static/sphinxcontrib-images/LightBox2/lightbox2/css/lightbox.css" type="text/css" />
|
|
|
|
|
|
|
|
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
|
|
|
|
|
<script src="_static/js/modernizr.min.js"></script>
|
|
|
|
</head>
|
|
|
|
<body class="wy-body-for-nav" role="document">
|
|
|
|
<div class="wy-grid-for-nav">
|
|
|
|
|
|
<nav data-toggle="wy-nav-shift" class="wy-nav-side">
|
|
<div class="wy-side-nav-search">
|
|
|
|
|
|
|
|
<a href="Manual.html" class="icon icon-home"> LAMMPS
|
|
|
|
|
|
|
|
</a>
|
|
|
|
|
|
<div role="search">
|
|
<form id="rtd-search-form" class="wy-form" action="search.html" method="get">
|
|
<input type="text" name="q" placeholder="Search docs" />
|
|
<input type="hidden" name="check_keywords" value="yes" />
|
|
<input type="hidden" name="area" value="default" />
|
|
</form>
|
|
</div>
|
|
|
|
|
|
</div>
|
|
|
|
<div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
|
|
|
|
|
|
|
|
<ul>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance & scalability</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying & extending LAMMPS</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
|
</ul>
|
|
|
|
|
|
|
|
</div>
|
|
|
|
</nav>
|
|
|
|
<section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
|
|
|
|
|
|
<nav class="wy-nav-top" role="navigation" aria-label="top navigation">
|
|
<i data-toggle="wy-nav-top" class="fa fa-bars"></i>
|
|
<a href="Manual.html">LAMMPS</a>
|
|
</nav>
|
|
|
|
|
|
|
|
<div class="wy-nav-content">
|
|
<div class="rst-content">
|
|
<div role="navigation" aria-label="breadcrumbs navigation">
|
|
<ul class="wy-breadcrumbs">
|
|
<li><a href="Manual.html">Docs</a> »</li>
|
|
|
|
<li>fix adapt/fep command</li>
|
|
<li class="wy-breadcrumbs-aside">
|
|
|
|
|
|
<a href="http://lammps.sandia.gov">Website</a>
|
|
<a href="Section_commands.html#comm">Commands</a>
|
|
|
|
</li>
|
|
</ul>
|
|
<hr/>
|
|
|
|
</div>
|
|
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
|
<div itemprop="articleBody">
|
|
|
|
<div class="section" id="fix-adapt-fep-command">
|
|
<span id="index-0"></span><h1>fix adapt/fep 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">adapt</span><span class="o">/</span><span class="n">fep</span> <span class="n">N</span> <span class="n">attribute</span> <span class="n">args</span> <span class="o">...</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>adapt/fep = style name of this fix command</li>
|
|
<li>N = adapt simulation settings every this many timesteps</li>
|
|
<li>one or more attribute/arg pairs may be appended</li>
|
|
<li>attribute = <em>pair</em> or <em>kspace</em> or <em>atom</em></li>
|
|
</ul>
|
|
<pre class="literal-block">
|
|
<em>pair</em> args = pstyle pparam I J v_name
|
|
pstyle = pair style name, e.g. lj/cut
|
|
pparam = parameter to adapt over time
|
|
I,J = type pair(s) to set parameter for
|
|
v_name = variable with name that calculates value of pparam
|
|
<em>kspace</em> arg = v_name
|
|
v_name = variable with name that calculates scale factor on K-space terms
|
|
<em>atom</em> args = aparam v_name
|
|
aparam = parameter to adapt over time
|
|
I = type(s) to set parameter for
|
|
v_name = variable with name that calculates value of aparam
|
|
</pre>
|
|
<ul class="simple">
|
|
<li>zero or more keyword/value pairs may be appended</li>
|
|
<li>keyword = <em>scale</em> or <em>reset</em> or <em>after</em></li>
|
|
</ul>
|
|
<pre class="literal-block">
|
|
<em>scale</em> value = <em>no</em> or <em>yes</em>
|
|
<em>no</em> = the variable value is the new setting
|
|
<em>yes</em> = the variable value multiplies the original setting
|
|
<em>reset</em> value = <em>no</em> or <em>yes</em>
|
|
<em>no</em> = values will remain altered at the end of a run
|
|
<em>yes</em> = reset altered values to their original values at the end
|
|
of a run
|
|
<em>after</em> value = <em>no</em> or <em>yes</em>
|
|
<em>no</em> = parameters are adapted at timestep N
|
|
<em>yes</em> = parameters are adapted one timestep after N
|
|
</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">adapt</span><span class="o">/</span><span class="n">fep</span> <span class="mi">1</span> <span class="n">pair</span> <span class="n">soft</span> <span class="n">a</span> <span class="mi">1</span> <span class="mi">1</span> <span class="n">v_prefactor</span>
|
|
<span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">adapt</span><span class="o">/</span><span class="n">fep</span> <span class="mi">1</span> <span class="n">pair</span> <span class="n">soft</span> <span class="n">a</span> <span class="mi">2</span><span class="o">*</span> <span class="mi">3</span> <span class="n">v_prefactor</span>
|
|
<span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">adapt</span><span class="o">/</span><span class="n">fep</span> <span class="mi">1</span> <span class="n">pair</span> <span class="n">lj</span><span class="o">/</span><span class="n">cut</span> <span class="n">epsilon</span> <span class="o">*</span> <span class="o">*</span> <span class="n">v_scale1</span> <span class="n">coul</span><span class="o">/</span><span class="n">cut</span> <span class="n">scale</span> <span class="mi">3</span> <span class="mi">3</span> <span class="n">v_scale2</span> <span class="n">scale</span> <span class="n">yes</span> <span class="n">reset</span> <span class="n">yes</span>
|
|
<span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">adapt</span><span class="o">/</span><span class="n">fep</span> <span class="mi">10</span> <span class="n">atom</span> <span class="n">diameter</span> <span class="mi">1</span> <span class="n">v_size</span>
|
|
</pre></div>
|
|
</div>
|
|
</div>
|
|
<div class="section" id="description">
|
|
<h2>Description</h2>
|
|
<p>Change or adapt one or more specific simulation attributes or settings
|
|
over time as a simulation runs.</p>
|
|
<p>This is an enhanced version of the <a class="reference internal" href="fix_adapt.html"><span class="doc">fix adapt</span></a> command
|
|
with two differences,</p>
|
|
<ul class="simple">
|
|
<li>It is possible to modify the charges of chosen atom types only,
|
|
instead of scaling all the charges in the system.</li>
|
|
<li>There is a new option <em>after</em> for better compatibility with “fix
|
|
ave/time”.</li>
|
|
</ul>
|
|
<p>This version is suited for free energy calculations using
|
|
<a class="reference internal" href="compute_ti.html"><span class="doc">compute ti</span></a> or <a class="reference internal" href="compute_fep.html"><span class="doc">compute fep</span></a>.</p>
|
|
<p>If <em>N</em> is specified as 0, the specified attributes are only changed
|
|
once, before the simulation begins. This is all that is needed if the
|
|
associated variables are not time-dependent. If <em>N</em> > 0, then changes
|
|
are made every <em>N</em> steps during the simulation, presumably with a
|
|
variable that is time-dependent.</p>
|
|
<p>Depending on the value of the <em>reset</em> keyword, attributes changed by
|
|
this fix will or will not be reset back to their original values at
|
|
the end of a simulation. Even if <em>reset</em> is specified as <em>yes</em>, a
|
|
restart file written during a simulation will contain the modified
|
|
settings.</p>
|
|
<p>If the <em>scale</em> keyword is set to <em>no</em>, then the value the parameter is
|
|
set to will be whatever the variable generates. If the <em>scale</em>
|
|
keyword is set to <em>yes</em>, then the value of the altered parameter will
|
|
be the initial value of that parameter multiplied by whatever the
|
|
variable generates. I.e. the variable is now a “scale factor” applied
|
|
in (presumably) a time-varying fashion to the parameter. Internally,
|
|
the parameters themselves are actually altered; make sure you use the
|
|
<em>reset yes</em> option if you want the parameters to be restored to their
|
|
initial values after the run.</p>
|
|
<p>If the <em>after</em> keyword is set to <em>yes</em>, then the parameters are
|
|
changed one timestep after the multiple of N. In this manner, if a fix
|
|
such as “fix ave/time” is used to calculate averages at every N
|
|
timesteps, all the contributions to the average will be obtained with
|
|
the same values of the parameters.</p>
|
|
<hr class="docutils" />
|
|
<p>The <em>pair</em> keyword enables various parameters of potentials defined by
|
|
the <a class="reference internal" href="pair_style.html"><span class="doc">pair_style</span></a> command to be changed, if the pair
|
|
style supports it. Note that the <a class="reference internal" href="pair_style.html"><span class="doc">pair_style</span></a> and
|
|
<a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a> commands must be used in the usual manner
|
|
to specify these parameters initially; the fix adapt command simply
|
|
overrides the parameters.</p>
|
|
<p>The <em>pstyle</em> argument is the name of the pair style. If <a class="reference internal" href="pair_hybrid.html"><span class="doc">pair_style hybrid or hybrid/overlay</span></a> is used, <em>pstyle</em> should be
|
|
a sub-style name. For example, <em>pstyle</em> could be specified as “soft”
|
|
or “lubricate”. The <em>pparam</em> argument is the name of the parameter to
|
|
change. This is the current list of pair styles and parameters that
|
|
can be varied by this fix. See the doc pages for individual pair
|
|
styles and their energy formulas for the meaning of these parameters:</p>
|
|
<table border="1" class="docutils">
|
|
<colgroup>
|
|
<col width="51%" />
|
|
<col width="31%" />
|
|
<col width="18%" />
|
|
</colgroup>
|
|
<tbody valign="top">
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_born.html"><span class="doc">born</span></a></td>
|
|
<td>a,b,c</td>
|
|
<td>type pairs</td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_buck.html"><span class="doc">buck</span></a></td>
|
|
<td>a,c</td>
|
|
<td>type pairs</td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_coul.html"><span class="doc">coul/cut</span></a></td>
|
|
<td>scale</td>
|
|
<td>type pairs</td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_coul.html"><span class="doc">coul/debye</span></a></td>
|
|
<td>scale</td>
|
|
<td>type pairs</td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_coul.html"><span class="doc">coul/long</span></a></td>
|
|
<td>scale</td>
|
|
<td>type pairs</td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut</span></a></td>
|
|
<td>epsilon,sigma</td>
|
|
<td>type pairs</td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_lj_expand.html"><span class="doc">lj/expand</span></a></td>
|
|
<td>epsilon,sigma,delta</td>
|
|
<td>type pairs</td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_lubricate.html"><span class="doc">lubricate</span></a></td>
|
|
<td>mu</td>
|
|
<td>global</td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_gauss.html"><span class="doc">gauss</span></a></td>
|
|
<td>a</td>
|
|
<td>type pairs</td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_soft.html"><span class="doc">soft</span></a></td>
|
|
<td>a</td>
|
|
<td>type pairs</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
<div class="admonition note">
|
|
<p class="first admonition-title">Note</p>
|
|
<p class="last">It is easy to add new potentials and their parameters to this
|
|
list. All it typically takes is adding an extract() method to the
|
|
pair_*.cpp file associated with the potential.</p>
|
|
</div>
|
|
<p>Some parameters are global settings for the pair style, e.g. the
|
|
viscosity setting “mu” for <a class="reference internal" href="pair_lubricate.html"><span class="doc">pair_style lubricate</span></a>.
|
|
Other parameters apply to atom type pairs within the pair style,
|
|
e.g. the prefactor “a” for <a class="reference internal" href="pair_soft.html"><span class="doc">pair_style soft</span></a>.</p>
|
|
<p>Note that for many of the potentials, the parameter that can be varied
|
|
is effectively a prefactor on the entire energy expression for the
|
|
potential, e.g. the lj/cut epsilon. The parameters listed as “scale”
|
|
are exactly that, since the energy expression for the
|
|
<a class="reference internal" href="pair_coul.html"><span class="doc">coul/cut</span></a> potential (for example) has no labeled
|
|
prefactor in its formula. To apply an effective prefactor to some
|
|
potentials, multiple parameters need to be altered. For example, the
|
|
<a class="reference internal" href="pair_buck.html"><span class="doc">Buckingham potential</span></a> needs both the A and C terms
|
|
altered together. To scale the Buckingham potential, you should thus
|
|
list the pair style twice, once for A and once for C.</p>
|
|
<p>If a type pair parameter is specified, the <em>I</em> and <em>J</em> settings should
|
|
be specified to indicate which type pairs to apply it to. If a global
|
|
parameter is specified, the <em>I</em> and <em>J</em> settings still need to be
|
|
specified, but are ignored.</p>
|
|
<p>Similar to the <a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff command</span></a>, I and J can be
|
|
specified in one of two ways. Explicit numeric values can be used for
|
|
each, as in the 1st example above. I <= J is required. LAMMPS sets
|
|
the coefficients for the symmetric J,I interaction to the same values.</p>
|
|
<p>A wild-card asterisk can be used in place of or in conjunction with
|
|
the I,J arguments to set the coefficients for multiple pairs of atom
|
|
types. This takes the form “*” or “<em>n” or “n</em>” or “m*n”. If N = the
|
|
number of atom types, then an asterisk with no numeric values means
|
|
all types from 1 to N. A leading asterisk means all types from 1 to n
|
|
(inclusive). A trailing asterisk means all types from n to N
|
|
(inclusive). A middle asterisk means all types from m to n
|
|
(inclusive). Note that only type pairs with I <= J are considered; if
|
|
asterisks imply type pairs where J < I, they are ignored.</p>
|
|
<p>IMPROTANT NOTE: If <a class="reference internal" href="pair_hybrid.html"><span class="doc">pair_style hybrid or hybrid/overlay</span></a> is being used, then the <em>pstyle</em> will
|
|
be a sub-style name. You must specify I,J arguments that correspond
|
|
to type pair values defined (via the <a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a>
|
|
command) for that sub-style.</p>
|
|
<p>The <em>v_name</em> argument for keyword <em>pair</em> is the name of an
|
|
<a class="reference internal" href="variable.html"><span class="doc">equal-style variable</span></a> which will be evaluated each time
|
|
this fix is invoked to set the parameter to a new value. It should be
|
|
specified as v_name, where name is the variable name. Equal-style
|
|
variables can specify formulas with various mathematical functions,
|
|
and include <a class="reference internal" href="thermo_style.html"><span class="doc">thermo_style</span></a> command keywords for the
|
|
simulation box parameters and timestep and elapsed time. Thus it is
|
|
easy to specify parameters that change as a function of time or span
|
|
consecutive runs in a continuous fashion. For the latter, see the
|
|
<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><span class="doc">run</span></a> command and the
|
|
<em>elaplong</em> keyword of <a class="reference internal" href="thermo_style.html"><span class="doc">thermo_style custom</span></a> for
|
|
details.</p>
|
|
<p>For example, these commands would change the prefactor coefficient of
|
|
the <a class="reference internal" href="pair_soft.html"><span class="doc">pair_style soft</span></a> potential from 10.0 to 30.0 in a
|
|
linear fashion over the course of a simulation:</p>
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">variable</span> <span class="n">prefactor</span> <span class="n">equal</span> <span class="n">ramp</span><span class="p">(</span><span class="mi">10</span><span class="p">,</span><span class="mi">30</span><span class="p">)</span>
|
|
<span class="n">fix</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">adapt</span> <span class="mi">1</span> <span class="n">pair</span> <span class="n">soft</span> <span class="n">a</span> <span class="o">*</span> <span class="o">*</span> <span class="n">v_prefactor</span>
|
|
</pre></div>
|
|
</div>
|
|
<hr class="docutils" />
|
|
<p>The <em>kspace</em> keyword used the specified variable as a scale factor on
|
|
the energy, forces, virial calculated by whatever K-Space solver is
|
|
defined by the <a class="reference internal" href="kspace_style.html"><span class="doc">kspace_style</span></a> command. If the
|
|
variable has a value of 1.0, then the solver is unaltered.</p>
|
|
<p>The <em>kspace</em> keyword works this way whether the <em>scale</em> keyword
|
|
is set to <em>no</em> or <em>yes</em>.</p>
|
|
<hr class="docutils" />
|
|
<p>The <em>atom</em> keyword enables various atom properties to be changed. The
|
|
<em>aparam</em> argument is the name of the parameter to change. This is the
|
|
current list of atom parameters that can be varied by this fix:</p>
|
|
<ul class="simple">
|
|
<li>charge = charge on particle</li>
|
|
<li>diameter = diameter of particle</li>
|
|
</ul>
|
|
<p>The <em>I</em> argument indicates which atom types are affected. A wild-card
|
|
asterisk can be used in place of or in conjunction with the I argument
|
|
to set the coefficients for multiple atom types.</p>
|
|
<p>The <em>v_name</em> argument of the <em>atom</em> keyword is the name of an
|
|
<a class="reference internal" href="variable.html"><span class="doc">equal-style variable</span></a> which will be evaluated each time
|
|
this fix is invoked to set the parameter to a new value. It should be
|
|
specified as v_name, where name is the variable name. See the
|
|
discussion above describing the formulas associated with equal-style
|
|
variables. The new value is assigned to the corresponding attribute
|
|
for all atoms in the fix group.</p>
|
|
<p>If the atom parameter is <em>diameter</em> and per-atom density and per-atom
|
|
mass are defined for particles (e.g. <a class="reference internal" href="atom_style.html"><span class="doc">atom_style granular</span></a>), then the mass of each particle is also
|
|
changed when the diameter changes (density is assumed to stay
|
|
constant).</p>
|
|
<p>For example, these commands would shrink the diameter of all granular
|
|
particles in the “center” group from 1.0 to 0.1 in a linear fashion
|
|
over the course of a 1000-step simulation:</p>
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">variable</span> <span class="n">size</span> <span class="n">equal</span> <span class="n">ramp</span><span class="p">(</span><span class="mf">1.0</span><span class="p">,</span><span class="mf">0.1</span><span class="p">)</span>
|
|
<span class="n">fix</span> <span class="mi">1</span> <span class="n">center</span> <span class="n">adapt</span> <span class="mi">10</span> <span class="n">atom</span> <span class="n">diameter</span> <span class="o">*</span> <span class="n">v_size</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>For <a class="reference internal" href="run_style.html"><span class="doc">rRESPA time integration</span></a>, this fix changes
|
|
parameters on the outermost rRESPA level.</p>
|
|
</div>
|
|
<hr class="docutils" />
|
|
<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
|
|
<h2>Restart, fix_modify, output, run start/stop, minimize info</h2>
|
|
<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>
|
|
<div class="section" id="restrictions">
|
|
<h2>Restrictions</h2>
|
|
<blockquote>
|
|
<div>none</div></blockquote>
|
|
</div>
|
|
<div class="section" id="related-commands">
|
|
<h2>Related commands</h2>
|
|
<p><a class="reference internal" href="compute_fep.html"><span class="doc">compute fep</span></a>, <a class="reference internal" href="fix_adapt.html"><span class="doc">fix adapt</span></a>, <a class="reference internal" href="compute_ti.html"><span class="doc">compute ti</span></a></p>
|
|
</div>
|
|
<div class="section" id="default">
|
|
<h2>Default</h2>
|
|
<p>The option defaults are scale = no, reset = no, after = no.</p>
|
|
</div>
|
|
</div>
|
|
|
|
|
|
</div>
|
|
</div>
|
|
<footer>
|
|
|
|
|
|
<hr/>
|
|
|
|
<div role="contentinfo">
|
|
<p>
|
|
© Copyright 2013 Sandia Corporation.
|
|
</p>
|
|
</div>
|
|
Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
|
|
|
|
</footer>
|
|
|
|
</div>
|
|
</div>
|
|
|
|
</section>
|
|
|
|
</div>
|
|
|
|
|
|
|
|
|
|
|
|
<script type="text/javascript">
|
|
var DOCUMENTATION_OPTIONS = {
|
|
URL_ROOT:'./',
|
|
VERSION:'',
|
|
COLLAPSE_INDEX:false,
|
|
FILE_SUFFIX:'.html',
|
|
HAS_SOURCE: true
|
|
};
|
|
</script>
|
|
<script type="text/javascript" src="_static/jquery.js"></script>
|
|
<script type="text/javascript" src="_static/underscore.js"></script>
|
|
<script type="text/javascript" src="_static/doctools.js"></script>
|
|
<script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
|
|
<script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/jquery-1.11.0.min.js"></script>
|
|
<script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/lightbox.min.js"></script>
|
|
<script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
|
|
|
|
|
|
|
|
|
|
|
|
<script type="text/javascript" src="_static/js/theme.js"></script>
|
|
|
|
|
|
|
|
|
|
<script type="text/javascript">
|
|
jQuery(function () {
|
|
SphinxRtdTheme.StickyNav.enable();
|
|
});
|
|
</script>
|
|
|
|
|
|
</body>
|
|
</html> |