forked from lijiext/lammps
507 lines
24 KiB
HTML
507 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>atom_style 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>atom_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="atom-style-command">
|
|
<span id="index-0"></span><h1>atom_style command</h1>
|
|
<div class="section" id="syntax">
|
|
<h2>Syntax</h2>
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">atom_style</span> <span class="n">style</span> <span class="n">args</span>
|
|
</pre></div>
|
|
</div>
|
|
<ul class="simple">
|
|
<li>style = <em>angle</em> or <em>atomic</em> or <em>body</em> or <em>bond</em> or <em>charge</em> or <em>dipole</em> or <em>dpd</em> or <em>electron</em> or <em>ellipsoid</em> or <em>full</em> or <em>line</em> or <em>meso</em> or <em>molecular</em> or <em>peri</em> or <em>smd</em> or <em>sphere</em> or <em>tri</em> or <em>template</em> or <em>hybrid</em></li>
|
|
</ul>
|
|
<pre class="literal-block">
|
|
args = none for any style except the following
|
|
<em>body</em> args = bstyle bstyle-args
|
|
bstyle = style of body particles
|
|
bstyle-args = additional arguments specific to the bstyle
|
|
see the <a class="reference internal" href="body.html"><span class="doc">body</span></a> doc page for details
|
|
<em>template</em> args = template-ID
|
|
template-ID = ID of molecule template specified in a separate <a class="reference internal" href="molecule.html"><span class="doc">molecule</span></a> command
|
|
<em>hybrid</em> args = list of one or more sub-styles, each with their args
|
|
</pre>
|
|
<ul class="simple">
|
|
<li>accelerated styles (with same args) = <em>angle/kk</em> or <em>atomic/kk</em> or <em>bond/kk</em> or <em>charge/kk</em> or <em>full/kk</em> or <em>molecular/kk</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">atom_style</span> <span class="n">atomic</span>
|
|
<span class="n">atom_style</span> <span class="n">bond</span>
|
|
<span class="n">atom_style</span> <span class="n">full</span>
|
|
<span class="n">atom_style</span> <span class="n">body</span> <span class="n">nparticle</span> <span class="mi">2</span> <span class="mi">10</span>
|
|
<span class="n">atom_style</span> <span class="n">hybrid</span> <span class="n">charge</span> <span class="n">bond</span>
|
|
<span class="n">atom_style</span> <span class="n">hybrid</span> <span class="n">charge</span> <span class="n">body</span> <span class="n">nparticle</span> <span class="mi">2</span> <span class="mi">5</span>
|
|
<span class="n">atom_style</span> <span class="n">template</span> <span class="n">myMols</span>
|
|
</pre></div>
|
|
</div>
|
|
</div>
|
|
<div class="section" id="description">
|
|
<h2>Description</h2>
|
|
<p>Define what style of atoms to use in a simulation. This determines
|
|
what attributes are associated with the atoms. This command must be
|
|
used before a simulation is setup via a <a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a>,
|
|
<a class="reference internal" href="read_restart.html"><span class="doc">read_restart</span></a>, or <a class="reference internal" href="create_box.html"><span class="doc">create_box</span></a>
|
|
command.</p>
|
|
<div class="admonition note">
|
|
<p class="first admonition-title">Note</p>
|
|
<p class="last">Many of the atom styles discussed here are only enabled if
|
|
LAMMPS was built with a specific package, as listed below in the
|
|
Restrictions section.</p>
|
|
</div>
|
|
<p>Once a style is assigned, it cannot be changed, so use a style general
|
|
enough to encompass all attributes. E.g. with style <em>bond</em>, angular
|
|
terms cannot be used or added later to the model. It is OK to use a
|
|
style more general than needed, though it may be slightly inefficient.</p>
|
|
<p>The choice of style affects what quantities are stored by each atom,
|
|
what quantities are communicated between processors to enable forces
|
|
to be computed, and what quantities are listed in the data file read
|
|
by the <a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a> command.</p>
|
|
<p>These are the additional attributes of each style and the typical
|
|
kinds of physical systems they are used to model. All styles store
|
|
coordinates, velocities, atom IDs and types. See the
|
|
<a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a>, <a class="reference internal" href="create_atoms.html"><span class="doc">create_atoms</span></a>, and
|
|
<a class="reference internal" href="set.html"><span class="doc">set</span></a> commands for info on how to set these various
|
|
quantities.</p>
|
|
<table border="1" class="docutils">
|
|
<colgroup>
|
|
<col width="13%" />
|
|
<col width="50%" />
|
|
<col width="36%" />
|
|
</colgroup>
|
|
<tbody valign="top">
|
|
<tr class="row-odd"><td><em>angle</em></td>
|
|
<td>bonds and angles</td>
|
|
<td>bead-spring polymers with stiffness</td>
|
|
</tr>
|
|
<tr class="row-even"><td><em>atomic</em></td>
|
|
<td>only the default values</td>
|
|
<td>coarse-grain liquids, solids, metals</td>
|
|
</tr>
|
|
<tr class="row-odd"><td><em>body</em></td>
|
|
<td>mass, inertia moments, quaternion, angular momentum</td>
|
|
<td>arbitrary bodies</td>
|
|
</tr>
|
|
<tr class="row-even"><td><em>bond</em></td>
|
|
<td>bonds</td>
|
|
<td>bead-spring polymers</td>
|
|
</tr>
|
|
<tr class="row-odd"><td><em>charge</em></td>
|
|
<td>charge</td>
|
|
<td>atomic system with charges</td>
|
|
</tr>
|
|
<tr class="row-even"><td><em>dipole</em></td>
|
|
<td>charge and dipole moment</td>
|
|
<td>system with dipolar particles</td>
|
|
</tr>
|
|
<tr class="row-odd"><td><em>dpd</em></td>
|
|
<td>internal temperature and internal energies</td>
|
|
<td>DPD particles</td>
|
|
</tr>
|
|
<tr class="row-even"><td><em>electron</em></td>
|
|
<td>charge and spin and eradius</td>
|
|
<td>electronic force field</td>
|
|
</tr>
|
|
<tr class="row-odd"><td><em>ellipsoid</em></td>
|
|
<td>shape, quaternion, angular momentum</td>
|
|
<td>aspherical particles</td>
|
|
</tr>
|
|
<tr class="row-even"><td><em>full</em></td>
|
|
<td>molecular + charge</td>
|
|
<td>bio-molecules</td>
|
|
</tr>
|
|
<tr class="row-odd"><td><em>line</em></td>
|
|
<td>end points, angular velocity</td>
|
|
<td>rigid bodies</td>
|
|
</tr>
|
|
<tr class="row-even"><td><em>meso</em></td>
|
|
<td>rho, e, cv</td>
|
|
<td>SPH particles</td>
|
|
</tr>
|
|
<tr class="row-odd"><td><em>molecular</em></td>
|
|
<td>bonds, angles, dihedrals, impropers</td>
|
|
<td>uncharged molecules</td>
|
|
</tr>
|
|
<tr class="row-even"><td><em>peri</em></td>
|
|
<td>mass, volume</td>
|
|
<td>mesocopic Peridynamic models</td>
|
|
</tr>
|
|
<tr class="row-odd"><td><em>smd</em></td>
|
|
<td>volume, kernel diameter, contact radius, mass</td>
|
|
<td>solid and fluid SPH particles</td>
|
|
</tr>
|
|
<tr class="row-even"><td><em>sphere</em></td>
|
|
<td>diameter, mass, angular velocity</td>
|
|
<td>granular models</td>
|
|
</tr>
|
|
<tr class="row-odd"><td><em>template</em></td>
|
|
<td>template index, template atom</td>
|
|
<td>small molecules with fixed topology</td>
|
|
</tr>
|
|
<tr class="row-even"><td><em>tri</em></td>
|
|
<td>corner points, angular momentum</td>
|
|
<td>rigid bodies</td>
|
|
</tr>
|
|
<tr class="row-odd"><td><em>wavepacket</em></td>
|
|
<td>charge, spin, eradius, etag, cs_re, cs_im</td>
|
|
<td>AWPMD</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
<div class="admonition note">
|
|
<p class="first admonition-title">Note</p>
|
|
<p class="last">It is possible to add some attributes, such as a molecule ID, to
|
|
atom styles that do not have them via the <a class="reference internal" href="fix_property_atom.html"><span class="doc">fix property/atom</span></a> command. This command also
|
|
allows new custom attributes consisting of extra integer or
|
|
floating-point values to be added to atoms. See the <a class="reference internal" href="fix_property_atom.html"><span class="doc">fix property/atom</span></a> doc page for examples of cases
|
|
where this is useful and details on how to initialize, access, and
|
|
output the custom values.</p>
|
|
</div>
|
|
<p>All of the above styles define point particles, except the <em>sphere</em>,
|
|
<em>ellipsoid</em>, <em>electron</em>, <em>peri</em>, <em>wavepacket</em>, <em>line</em>, <em>tri</em>, and
|
|
<em>body</em> styles, which define finite-size particles. See <a class="reference internal" href="Section_howto.html#howto-14"><span class="std std-ref">Section_howto 14</span></a> for an overview of using finite-size
|
|
particle models with LAMMPS.</p>
|
|
<p>All of the point-particle styles assign mass to particles on a
|
|
per-type basis, using the <a class="reference internal" href="mass.html"><span class="doc">mass</span></a> command, The finite-size
|
|
particle styles assign mass to individual particles on a per-particle
|
|
basis.</p>
|
|
<p>For the <em>sphere</em> style, the particles are spheres and each stores a
|
|
per-particle diameter and mass. If the diameter > 0.0, the particle
|
|
is a finite-size sphere. If the diameter = 0.0, it is a point
|
|
particle.</p>
|
|
<p>For the <em>ellipsoid</em> style, the particles are ellipsoids and each
|
|
stores a flag which indicates whether it is a finite-size ellipsoid or
|
|
a point particle. If it is an ellipsoid, it also stores a shape
|
|
vector with the 3 diamters of the ellipsoid and a quaternion 4-vector
|
|
with its orientation.</p>
|
|
<p>For the <em>dipole</em> style, a point dipole is defined for each point
|
|
particle. Note that if you wish the particles to be finite-size
|
|
spheres as in a Stockmayer potential for a dipolar fluid, so that the
|
|
particles can rotate due to dipole-dipole interactions, then you need
|
|
to use atom_style hybrid sphere dipole, which will assign both a
|
|
diameter and dipole moment to each particle.</p>
|
|
<p>For the <em>electron</em> style, the particles representing electrons are 3d
|
|
Gaussians with a specified position and bandwidth or uncertainty in
|
|
position, which is represented by the eradius = electron size.</p>
|
|
<p>For the <em>peri</em> style, the particles are spherical and each stores a
|
|
per-particle mass and volume.</p>
|
|
<p>The <em>dpd</em> style is for dissipative particle dynamics (DPD) particles.
|
|
Note that it is part of the USER-DPD package, and is not for use with
|
|
the <a class="reference internal" href="pair_dpd.html"><span class="doc">pair_style dpd or dpd/stat</span></a> commands, which can
|
|
simply use atom_style atomic. Atom_style dpd extends DPD particle
|
|
properties with internal temperature (dpdTheta), internal conductive
|
|
energy (uCond), internal mechanical energy (uMech), and internal
|
|
chemical energy (uChem).</p>
|
|
<p>The <em>meso</em> style is for smoothed particle hydrodynamics (SPH)
|
|
particles which store a density (rho), energy (e), and heat capacity
|
|
(cv).</p>
|
|
<p>The <em>smd</em> style is for a general formulation of Smooth Particle
|
|
Hydrodynamics. Both fluids and solids can be modeled. Particles
|
|
store the mass and volume of an integration point, a kernel diameter
|
|
used for calculating the field variables (e.g. stress and deformation)
|
|
and a contact radius for calculating repulsive forces which prevent
|
|
individual physical bodies from penetretating each other.</p>
|
|
<p>The <em>wavepacket</em> style is similar to <em>electron</em>, but the electrons may
|
|
consist of several Gaussian wave packets, summed up with coefficients
|
|
cs= (cs_re,cs_im). Each of the wave packets is treated as a separate
|
|
particle in LAMMPS, wave packets belonging to the same electron must
|
|
have identical <em>etag</em> values.</p>
|
|
<p>For the <em>line</em> style, the particles are idealized line segments and
|
|
each stores a per-particle mass and length and orientation (i.e. the
|
|
end points of the line segment).</p>
|
|
<p>For the <em>tri</em> style, the particles are planar triangles and each
|
|
stores a per-particle mass and size and orientation (i.e. the corner
|
|
points of the triangle).</p>
|
|
<p>The <em>template</em> style allows molecular topolgy (bonds,angles,etc) to be
|
|
defined via a molecule template using the <a class="reference external" href="molecule.txt">molecule</a>
|
|
command. The template stores one or more molecules with a single copy
|
|
of the topology info (bonds,angles,etc) of each. Individual atoms
|
|
only store a template index and template atom to identify which
|
|
molecule and which atom-within-the-molecule they represent. Using the
|
|
<em>template</em> style instead of the <em>bond</em>, <em>angle</em>, <em>molecular</em> styles
|
|
can save memory for systems comprised of a large number of small
|
|
molecules, all of a single type (or small number of types). See the
|
|
paper by Grime and Voth, in <a class="reference internal" href="#grime"><span class="std std-ref">(Grime)</span></a>, for examples of how this
|
|
can be advantageous for large-scale coarse-grained systems.</p>
|
|
<div class="admonition note">
|
|
<p class="first admonition-title">Note</p>
|
|
<p class="last">When using the <em>template</em> style with a <a class="reference internal" href="molecule.html"><span class="doc">molecule template</span></a> that contains multiple molecules, you should
|
|
insure the atom types, bond types, angle_types, etc in all the
|
|
molecules are consistent. E.g. if one molecule represents H2O and
|
|
another CO2, then you probably do not want each molecule file to
|
|
define 2 atom types and a single bond type, because they will conflict
|
|
with each other when a mixture system of H2O and CO2 molecules is
|
|
defined, e.g. by the <a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a> command. Rather the
|
|
H2O molecule should define atom types 1 and 2, and bond type 1. And
|
|
the CO2 molecule should define atom types 3 and 4 (or atom types 3 and
|
|
2 if a single oxygen type is desired), and bond type 2.</p>
|
|
</div>
|
|
<p>For the <em>body</em> style, the particles are arbitrary bodies with internal
|
|
attributes defined by the “style” of the bodies, which is specified by
|
|
the <em>bstyle</em> argument. Body particles can represent complex entities,
|
|
such as surface meshes of discrete points, collections of
|
|
sub-particles, deformable objects, etc.</p>
|
|
<p>The <a class="reference internal" href="body.html"><span class="doc">body</span></a> doc page descibes the body styles LAMMPS
|
|
currently supports, and provides more details as to the kind of body
|
|
particles they represent. For all styles, each body particle stores
|
|
moments of inertia and a quaternion 4-vector, so that its orientation
|
|
and position can be time integrated due to forces and torques.</p>
|
|
<p>Note that there may be additional arguments required along with the
|
|
<em>bstyle</em> specification, in the atom_style body command. These
|
|
arguments are described in the <a class="reference internal" href="body.html"><span class="doc">body</span></a> doc page.</p>
|
|
<hr class="docutils" />
|
|
<p>Typically, simulations require only a single (non-hybrid) atom style.
|
|
If some atoms in the simulation do not have all the properties defined
|
|
by a particular style, use the simplest style that defines all the
|
|
needed properties by any atom. For example, if some atoms in a
|
|
simulation are charged, but others are not, use the <em>charge</em> style.
|
|
If some atoms have bonds, but others do not, use the <em>bond</em> style.</p>
|
|
<p>The only scenario where the <em>hybrid</em> style is needed is if there is no
|
|
single style which defines all needed properties of all atoms. For
|
|
example, as mentioned above, if you want dipolar particles which will
|
|
rotate due to torque, you need to use “atom_style hybrid sphere
|
|
dipole”. When a hybrid style is used, atoms store and communicate the
|
|
union of all quantities implied by the individual styles.</p>
|
|
<p>When using the <em>hybrid</em> style, you cannot combine the <em>template</em> style
|
|
with another molecular style that stores bond,angle,etc info on a
|
|
per-atom basis.</p>
|
|
<p>LAMMPS can be extended with new atom styles as well as new body
|
|
styles; see <a class="reference internal" href="Section_modify.html"><span class="doc">this section</span></a>.</p>
|
|
<hr class="docutils" />
|
|
<p>Styles with a <em>kk</em> suffix are functionally the same as the
|
|
corresponding style without the suffix. They have been optimized to
|
|
run faster, depending on your available hardware, as discussed in
|
|
<a class="reference internal" href="Section_accelerate.html"><span class="doc">Section_accelerate</span></a> of the manual. The
|
|
accelerated styles take the same arguments and should produce the same
|
|
results, except for round-off and precision issues.</p>
|
|
<p>Note that other acceleration packages in LAMMPS, specifically the GPU,
|
|
USER-INTEL, USER-OMP, and OPT packages do not use accelerated atom
|
|
styles.</p>
|
|
<p>The accelerated styles are part of the KOKKOS package. They are only
|
|
enabled if LAMMPS was built with those packages. 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>You can specify the accelerated styles explicitly in your input script
|
|
by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span class="std std-ref">-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
|
|
use the <a class="reference internal" href="suffix.html"><span class="doc">suffix</span></a> command in your input script.</p>
|
|
<p>See <a class="reference internal" href="Section_accelerate.html"><span class="doc">Section_accelerate</span></a> of the manual for
|
|
more instructions on how to use the accelerated styles effectively.</p>
|
|
</div>
|
|
<div class="section" id="restrictions">
|
|
<h2>Restrictions</h2>
|
|
<p>This command cannot be used after the simulation box is defined by a
|
|
<a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a> or <a class="reference internal" href="create_box.html"><span class="doc">create_box</span></a> command.</p>
|
|
<p>Many of the styles listed above are only enabled if LAMMPS was built
|
|
with a specific package, as listed below. 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>The <em>angle</em>, <em>bond</em>, <em>full</em>, <em>molecular</em>, and <em>template</em> styles are
|
|
part of the MOLECULE package.</p>
|
|
<p>The <em>line</em> and <em>tri</em> styles are part of the ASPHERE package.</p>
|
|
<p>The <em>body</em> style is part of the BODY package.</p>
|
|
<p>The <em>dipole</em> style is part of the DIPOLE package.</p>
|
|
<p>The <em>peri</em> style is part of the PERI package for Peridynamics.</p>
|
|
<p>The <em>electron</em> style is part of the USER-EFF package for <a class="reference internal" href="pair_eff.html"><span class="doc">electronic force fields</span></a>.</p>
|
|
<p>The <em>dpd</em> style is part of the USER-DPD package for dissipative
|
|
particle dynamics (DPD).</p>
|
|
<p>The <em>meso</em> style is part of the USER-SPH package for smoothed particle
|
|
hydrodyanmics (SPH). See <a class="reference external" href="USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</a> to using SPH in LAMMPS.</p>
|
|
<p>The <em>wavepacket</em> style is part of the USER-AWPMD package for the
|
|
<a class="reference internal" href="pair_awpmd.html"><span class="doc">antisymmetrized wave packet MD method</span></a>.</p>
|
|
</div>
|
|
<div class="section" id="related-commands">
|
|
<h2>Related commands</h2>
|
|
<p><a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a>, <a class="reference internal" href="pair_style.html"><span class="doc">pair_style</span></a></p>
|
|
</div>
|
|
<div class="section" id="default">
|
|
<h2>Default</h2>
|
|
<p>atom_style atomic</p>
|
|
<hr class="docutils" />
|
|
<p id="grime"><strong>(Grime)</strong> Grime and Voth, to appear in J Chem Theory & Computation
|
|
(2014).</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> |