2006-09-22 00:22:34 +08:00
2015-07-30 22:53:28 +08:00
<!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 hybrid command — LAMMPS 15 May 2015 version documentation< / title >
2006-09-22 00:22:34 +08:00
2015-07-30 22:53:28 +08:00
2006-09-22 00:22:34 +08:00
2015-07-30 22:53:28 +08:00
2006-09-22 00:22:34 +08:00
2015-07-30 22:53:28 +08:00
2006-09-22 00:22:34 +08:00
2015-07-30 22:53:28 +08:00
2006-09-22 00:22:34 +08:00
2015-07-30 22:53:28 +08:00
< 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 15 May 2015 version 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 > improper_style hybrid 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-hybrid-command" >
< span id = "index-0" > < / span > < h1 > improper_style hybrid command< a class = "headerlink" href = "#improper-style-hybrid-command" title = "Permalink to this headline" > ¶< / a > < / h1 >
< div class = "section" id = "syntax" >
< h2 > Syntax< a class = "headerlink" href = "#syntax" title = "Permalink to this headline" > ¶< / a > < / h2 >
< div class = "highlight-python" > < div class = "highlight" > < pre > improper_style hybrid style1 style2 ...
< / pre > < / div >
< / div >
< ul class = "simple" >
< li > style1,style2 = list of one or more improper styles< / li >
< / ul >
< / div >
< div class = "section" id = "examples" >
< h2 > Examples< a class = "headerlink" href = "#examples" title = "Permalink to this headline" > ¶< / a > < / h2 >
< div class = "highlight-python" > < div class = "highlight" > < pre > improper_style hybrid harmonic helix
2006-09-22 00:22:34 +08:00
improper_coeff 1 harmonic 120.0 30
2015-07-30 22:53:28 +08:00
improper_coeff 2 cvff 20.0 -1 2
< / pre > < / div >
< / div >
< / div >
< div class = "section" id = "description" >
< h2 > Description< a class = "headerlink" href = "#description" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > The < em > hybrid< / em > style enables the use of multiple improper styles in one
2006-09-22 00:22:34 +08:00
simulation. An improper style is assigned to each improper type. For
example, impropers in a polymer flow (of improper type 1) could be
2015-07-30 22:53:28 +08:00
computed with a < em > harmonic< / em > potential and impropers in the wall
boundary (of improper type 2) could be computed with a < em > cvff< / em >
2006-09-22 00:22:34 +08:00
potential. The assignment of improper type to style is made via the
2015-07-30 22:53:28 +08:00
< a class = "reference internal" href = "improper_coeff.html" > < em > improper_coeff< / em > < / a > command or in the data file.< / p >
< p > In the improper_coeff command, the first coefficient sets the improper
2006-09-22 00:22:34 +08:00
style and the remaining coefficients are those appropriate to that
style. In the example above, the 2 improper_coeff commands would set
2015-07-30 22:53:28 +08:00
impropers of improper type 1 to be computed with a < em > harmonic< / em >
2006-09-22 00:22:34 +08:00
potential with coefficients 120.0, 30 for K, X0. Improper type 2
2015-07-30 22:53:28 +08:00
would be computed with a < em > cvff< / em > potential with coefficients 20.0, -1,
2 for K, d, n.< / p >
< p > If the improper < em > class2< / em > potential is one of the hybrid styles, it
2007-03-21 04:14:06 +08:00
requires additional AngleAngle coefficients be specified in the data
2015-07-30 22:53:28 +08:00
file. These lines must also have an additional “ class2” argument
2007-03-21 04:14:06 +08:00
added after the improper type. For improper types which are assigned
2015-07-30 22:53:28 +08:00
to other hybrid styles, use the style name (e.g. “ harmonic” )
2007-03-21 04:14:06 +08:00
appropriate to that style. The AngleAngle coeffs for that improper
2015-07-30 22:53:28 +08:00
type will then be ignored.< / p >
< p > An improper style of < em > none< / em > can be specified as the 2nd argument to
2009-01-06 06:26:31 +08:00
the improper_coeff command, if you desire to turn off certain improper
2015-07-30 22:53:28 +08:00
types.< / p >
< / div >
< hr class = "docutils" / >
< div class = "section" id = "restrictions" >
< h2 > Restrictions< a class = "headerlink" href = "#restrictions" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > This improper style can only be used if LAMMPS was built with the
MOLECULE package (which it is by default). See the < a class = "reference internal" href = "Section_start.html#start-3" > < span > Making LAMMPS< / span > < / a > section for more info on packages.< / p >
< p > Unlike other improper styles, the hybrid improper style does not store
improper coefficient info for individual sub-styles in a < a class = "reference internal" href = "restart.html" > < em > binary restart files< / em > < / a > . Thus when retarting a simulation from a
restart file, you need to re-specify improper_coeff commands.< / p >
< / div >
< div class = "section" id = "related-commands" >
< h2 > Related commands< a class = "headerlink" href = "#related-commands" title = "Permalink to this headline" > ¶< / a > < / h2 >
< p > < a class = "reference internal" href = "improper_coeff.html" > < em > improper_coeff< / em > < / a > < / p >
< p > < strong > Default:< / strong > none< / p >
< / div >
< / div >
< / div >
< / div >
< footer >
< hr / >
< div role = "contentinfo" >
< p >
© Copyright .
< / 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:'15 May 2015 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 >
