Homec4science
Diffusion lammps (lammm-devel) Browse

lammps/doc/html/improper_style.html
29d04c1fbbf7lammm-devel

Last Change
Raw File

improper_style.html
View Options

<!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>improper_style command &mdash; 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 &amp; 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 &amp; 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>
&nbsp;
</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> &raquo;</li>
<li>improper_style 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="improper-style-command">
<span id="index-0"></span><h1>improper_style command</h1>
<div class="section" id="syntax">
<h2>Syntax</h2>
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">improper_style</span> <span class="n">style</span>
</pre></div>
</div>
<ul class="simple">
<li>style = <em>none</em> or <em>hybrid</em> or <em>class2</em> or <em>cvff</em> or <em>harmonic</em></li>
</ul>
</div>
<div class="section" id="examples">
<h2>Examples</h2>
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">improper_style</span> <span class="n">harmonic</span>
<span class="n">improper_style</span> <span class="n">cvff</span>
<span class="n">improper_style</span> <span class="n">hybrid</span> <span class="n">cvff</span> <span class="n">harmonic</span>
</pre></div>
</div>
</div>
<div class="section" id="description">
<h2>Description</h2>
<p>Set the formula(s) LAMMPS uses to compute improper interactions
between quadruplets of atoms, which remain in force for the duration
of the simulation. The list of improper quadruplets is read in by a
<a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a> or <a class="reference internal" href="read_restart.html"><span class="doc">read_restart</span></a> command
from a data or restart file. Note that the ordering of the 4 atoms in
an improper quadruplet determines the the definition of the improper
angle used in the formula for each style. See the doc pages of
individual styles for details.</p>
<p>Hybrid models where impropers are computed using different improper
potentials can be setup using the <em>hybrid</em> improper style.</p>
<p>The coefficients associated with an improper style can be specified in
a data or restart file or via the <a class="reference internal" href="improper_coeff.html"><span class="doc">improper_coeff</span></a>
command.</p>
<p>All improper potentials store their coefficient data in binary restart
files which means improper_style and
<a class="reference internal" href="improper_coeff.html"><span class="doc">improper_coeff</span></a> commands do not need to be
re-specified in an input script that restarts a simulation. See the
<a class="reference internal" href="read_restart.html"><span class="doc">read_restart</span></a> command for details on how to do
this. The one exception is that improper_style <em>hybrid</em> only stores
the list of sub-styles in the restart file; improper coefficients need
to be re-specified.</p>
<div class="admonition note">
<p class="first admonition-title">Note</p>
<p class="last">When both an improper and pair style is defined, the
<a class="reference internal" href="special_bonds.html"><span class="doc">special_bonds</span></a> command often needs to be used to
turn off (or weight) the pairwise interaction that would otherwise
exist between a group of 4 bonded atoms.</p>
</div>
<hr class="docutils" />
<p>Here is an alphabetic list of improper styles defined in LAMMPS.
Click on the style to display the formula it computes and coefficients
specified by the associated <a class="reference internal" href="improper_coeff.html"><span class="doc">improper_coeff</span></a>
command.</p>
<p>Note that there are also additional improper styles submitted by users
which are included in the LAMMPS distribution. The list of these with
links to the individual styles are given in the improper section of
<a class="reference internal" href="Section_commands.html#cmd-5"><span class="std std-ref">this page</span></a>.</p>
<ul class="simple">
<li><a class="reference internal" href="improper_none.html"><span class="doc">improper_style none</span></a> - turn off improper interactions</li>
<li><a class="reference internal" href="improper_zero.html"><span class="doc">improper_style zero</span></a> - topology but no interactions</li>
<li><a class="reference internal" href="improper_hybrid.html"><span class="doc">improper_style hybrid</span></a> - define multiple styles of improper interactions</li>
<li><a class="reference internal" href="improper_class2.html"><span class="doc">improper_style class2</span></a> - COMPASS (class 2) improper</li>
<li><a class="reference internal" href="improper_cvff.html"><span class="doc">improper_style cvff</span></a> - CVFF improper</li>
<li><a class="reference internal" href="improper_harmonic.html"><span class="doc">improper_style harmonic</span></a> - harmonic improper</li>
<li><a class="reference internal" href="improper_umbrella.html"><span class="doc">improper_style umbrella</span></a> - DREIDING improper</li>
</ul>
</div>
<hr class="docutils" />
<div class="section" id="restrictions">
<h2>Restrictions</h2>
<p>Improper styles can only be set for atom_style choices that allow
impropers to be defined.</p>
<p>Most improper styles are part of the MOLECULE package. They are 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 on packages.
The doc pages for individual improper potentials tell if it is part of
a package.</p>
</div>
<div class="section" id="related-commands">
<h2>Related commands</h2>
<p><a class="reference internal" href="improper_coeff.html"><span class="doc">improper_coeff</span></a></p>
</div>
<div class="section" id="default">
<h2>Default</h2>
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">improper_style</span> <span class="n">none</span>
</pre></div>
</div>
</div>
</div>
</div>
</div>
<footer>
<hr/>
<div role="contentinfo">
<p>
&copy; 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>
c4science · Help