Homec4science
Diffusion lammps (lammm-master) Browse

lammps/doc/html/fix.html
b190abea390elammm-master

Last Change
Raw File

fix.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>fix 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>fix 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-command">
<span id="index-0"></span><h1>fix 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">style</span> <span class="n">args</span>
</pre></div>
</div>
<ul class="simple">
<li>ID = user-assigned name for the fix</li>
<li>group-ID = ID of the group of atoms to apply the fix to</li>
<li>style = one of a long list of possible style names (see below)</li>
<li>args = arguments used by a particular style</li>
</ul>
</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">nve</span>
<span class="n">fix</span> <span class="mi">3</span> <span class="nb">all</span> <span class="n">nvt</span> <span class="n">temp</span> <span class="mf">300.0</span> <span class="mf">300.0</span> <span class="mf">0.01</span>
<span class="n">fix</span> <span class="n">mine</span> <span class="n">top</span> <span class="n">setforce</span> <span class="mf">0.0</span> <span class="n">NULL</span> <span class="mf">0.0</span>
</pre></div>
</div>
</div>
<div class="section" id="description">
<h2>Description</h2>
<p>Set a fix that will be applied to a group of atoms. In LAMMPS, a
&#8220;fix&#8221; is any operation that is applied to the system during
timestepping or minimization. Examples include updating of atom
positions and velocities due to time integration, controlling
temperature, applying constraint forces to atoms, enforcing boundary
conditions, computing diagnostics, etc. There are dozens of fixes
defined in LAMMPS and new ones can be added; see <a class="reference internal" href="Section_modify.html"><span class="doc">this section</span></a> for a discussion.</p>
<p>Fixes perform their operations at different stages of the timestep.
If 2 or more fixes operate at the same stage of the timestep, they are
invoked in the order they were specified in the input script.</p>
<p>The ID of a fix can only contain alphanumeric characters and
underscores.</p>
<p>Fixes can be deleted with the <a class="reference internal" href="unfix.html"><span class="doc">unfix</span></a> command.</p>
<div class="admonition note">
<p class="first admonition-title">Note</p>
<p class="last">The <a class="reference internal" href="unfix.html"><span class="doc">unfix</span></a> command is the only way to turn off a
fix; simply specifying a new fix with a similar style will not turn
off the first one. This is especially important to realize for
integration fixes. For example, using a <a class="reference internal" href="fix_nve.html"><span class="doc">fix nve</span></a>
command for a second run after using a <a class="reference internal" href="fix_nh.html"><span class="doc">fix nvt</span></a> command
for the first run, will not cancel out the NVT time integration
invoked by the &#8220;fix nvt&#8221; command. Thus two time integrators would be
in place!</p>
</div>
<p>If you specify a new fix with the same ID and style as an existing
fix, the old fix is deleted and the new one is created (presumably
with new settings). This is the same as if an &#8220;unfix&#8221; command were
first performed on the old fix, except that the new fix is kept in the
same order relative to the existing fixes as the old one originally
was. Note that this operation also wipes out any additional changes
made to the old fix via the <a class="reference internal" href="fix_modify.html"><span class="doc">fix_modify</span></a> command.</p>
<p>The <a class="reference internal" href="fix_modify.html"><span class="doc">fix modify</span></a> command allows settings for some
fixes to be reset. See the doc page for individual fixes for details.</p>
<p>Some fixes store an internal &#8220;state&#8221; which is written to binary
restart files via the <a class="reference internal" href="restart.html"><span class="doc">restart</span></a> or
<a class="reference internal" href="write_restart.html"><span class="doc">write_restart</span></a> commands. This allows the fix to
continue on with its calculations in a restarted simulation. See the
<a class="reference internal" href="read_restart.html"><span class="doc">read_restart</span></a> command for info on how to re-specify
a fix in an input script that reads a restart file. See the doc pages
for individual fixes for info on which ones can be restarted.</p>
<hr class="docutils" />
<p>Some fixes calculate one of three styles of quantities: global,
per-atom, or local, which can be used by other commands or output as
described below. A global quantity is one or more system-wide values,
e.g. the energy of a wall interacting with particles. A per-atom
quantity is one or more values per atom, e.g. the displacement vector
for each atom since time 0. Per-atom values are set to 0.0 for atoms
not in the specified fix group. Local quantities are calculated by
each processor based on the atoms it owns, but there may be zero or
more per atoms.</p>
<p>Note that a single fix may produces either global or per-atom or local
quantities (or none at all), but never more than one of these.</p>
<p>Global, per-atom, and local quantities each come in three kinds: a
single scalar value, a vector of values, or a 2d array of values. The
doc page for each fix describes the style and kind of values it
produces, e.g. a per-atom vector. Some fixes produce more than one
kind of a single style, e.g. a global scalar and a global vector.</p>
<p>When a fix quantity is accessed, as in many of the output commands
discussed below, it can be referenced via the following bracket
notation, where ID is the ID of the fix:</p>
<table border="1" class="docutils">
<colgroup>
<col width="23%" />
<col width="77%" />
</colgroup>
<tbody valign="top">
<tr class="row-odd"><td>f_ID</td>
<td>entire scalar, vector, or array</td>
</tr>
<tr class="row-even"><td>f_ID[I]</td>
<td>one element of vector, one column of array</td>
</tr>
<tr class="row-odd"><td>f_ID[I][J]</td>
<td>one element of array</td>
</tr>
</tbody>
</table>
<p>In other words, using one bracket reduces the dimension of the
quantity once (vector -&gt; scalar, array -&gt; vector). Using two brackets
reduces the dimension twice (array -&gt; scalar). Thus a command that
uses scalar fix values as input can also process elements of a vector
or array.</p>
<p>Note that commands and <a class="reference internal" href="variable.html"><span class="doc">variables</span></a> which use fix
quantities typically do not allow for all kinds, e.g. a command may
require a vector of values, not a scalar. This means there is no
ambiguity about referring to a fix quantity as f_ID even if it
produces, for example, both a scalar and vector. The doc pages for
various commands explain the details.</p>
<hr class="docutils" />
<p>In LAMMPS, the values generated by a fix can be used in several ways:</p>
<ul class="simple">
<li>Global values can be output via the <a class="reference internal" href="thermo_style.html"><span class="doc">thermo_style custom</span></a> or <a class="reference internal" href="fix_ave_time.html"><span class="doc">fix ave/time</span></a> command.
Or the values can be referenced in a <a class="reference internal" href="variable.html"><span class="doc">variable equal</span></a> or
<a class="reference internal" href="variable.html"><span class="doc">variable atom</span></a> command.</li>
<li>Per-atom values can be output via the <a class="reference internal" href="dump.html"><span class="doc">dump custom</span></a> command.
Or they can be time-averaged via the <a class="reference internal" href="fix_ave_atom.html"><span class="doc">fix ave/atom</span></a>
command or reduced by the <a class="reference internal" href="compute_reduce.html"><span class="doc">compute reduce</span></a>
command. Or the per-atom values can be referenced in an <a class="reference internal" href="variable.html"><span class="doc">atom-style variable</span></a>.</li>
<li>Local values can be reduced by the <a class="reference internal" href="compute_reduce.html"><span class="doc">compute reduce</span></a> command, or histogrammed by the <a class="reference internal" href="fix_ave_histo.html"><span class="doc">fix ave/histo</span></a> command.</li>
</ul>
<p>See this <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">howto section</span></a> for a summary of
various LAMMPS output options, many of which involve fixes.</p>
<p>The results of fixes that calculate global quantities can be either
&#8220;intensive&#8221; or &#8220;extensive&#8221; values. Intensive means the value is
independent of the number of atoms in the simulation,
e.g. temperature. Extensive means the value scales with the number of
atoms in the simulation, e.g. total rotational kinetic energy.
<a class="reference internal" href="thermo_style.html"><span class="doc">Thermodynamic output</span></a> will normalize extensive
values by the number of atoms in the system, depending on the
&#8220;thermo_modify norm&#8221; setting. It will not normalize intensive values.
If a fix value is accessed in another way, e.g. by a
<a class="reference internal" href="variable.html"><span class="doc">variable</span></a>, you may want to know whether it is an
intensive or extensive value. See the doc page for individual fixes
for further info.</p>
<hr class="docutils" />
<p>Each fix style has its own documentation page which describes its
arguments and what it does, as listed below. Here is an alphabetic
list of fix styles available in LAMMPS. They are also given in more
compact form in the Fix section of <a class="reference internal" href="Section_commands.html#cmd-5"><span class="std std-ref">this page</span></a>.</p>
<p>There are also additional fix styles (not listed here) submitted by
users which are included in the LAMMPS distribution. The list of
these with links to the individual styles are given in the fix 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="fix_adapt.html"><span class="doc">adapt</span></a> - change a simulation parameter over time</li>
<li><a class="reference internal" href="fix_addforce.html"><span class="doc">addforce</span></a> - add a force to each atom</li>
<li><a class="reference internal" href="fix_append_atoms.html"><span class="doc">append/atoms</span></a> - append atoms to a running simulation</li>
<li><a class="reference internal" href="fix_atom_swap.html"><span class="doc">atom/swap</span></a> - Monte Carlo atom type swapping</li>
<li><a class="reference internal" href="fix_aveforce.html"><span class="doc">aveforce</span></a> - add an averaged force to each atom</li>
<li><a class="reference internal" href="fix_ave_atom.html"><span class="doc">ave/atom</span></a> - compute per-atom time-averaged quantities</li>
<li><a class="reference internal" href="fix_ave_chunk.html"><span class="doc">ave/chunk</span></a> - compute per-chunk time-averaged quantities</li>
<li><a class="reference internal" href="fix_ave_correlate.html"><span class="doc">ave/correlate</span></a> - compute/output time correlations</li>
<li><a class="reference internal" href="fix_ave_histo.html"><span class="doc">ave/histo</span></a> - compute/output time-averaged histograms</li>
<li><a class="reference internal" href="fix_ave_time.html"><span class="doc">ave/time</span></a> - compute/output global time-averaged quantities</li>
<li><a class="reference internal" href="fix_balance.html"><span class="doc">balance</span></a> - perform dynamic load-balancing</li>
<li><a class="reference internal" href="fix_bond_break.html"><span class="doc">bond/break</span></a> - break bonds on the fly</li>
<li><a class="reference internal" href="fix_bond_create.html"><span class="doc">bond/create</span></a> - create bonds on the fly</li>
<li><a class="reference internal" href="fix_bond_swap.html"><span class="doc">bond/swap</span></a> - Monte Carlo bond swapping</li>
<li><a class="reference internal" href="fix_box_relax.html"><span class="doc">box/relax</span></a> - relax box size during energy minimization</li>
<li><a class="reference internal" href="fix_deform.html"><span class="doc">deform</span></a> - change the simulation box size/shape</li>
<li><a class="reference internal" href="fix_deposit.html"><span class="doc">deposit</span></a> - add new atoms above a surface</li>
<li><a class="reference internal" href="fix_drag.html"><span class="doc">drag</span></a> - drag atoms towards a defined coordinate</li>
<li><a class="reference internal" href="fix_dt_reset.html"><span class="doc">dt/reset</span></a> - reset the timestep based on velocity, forces</li>
<li><a class="reference internal" href="fix_efield.html"><span class="doc">efield</span></a> - impose electric field on system</li>
<li><a class="reference internal" href="fix_ehex.html"><span class="doc">ehex</span></a> - ehanced heat exchange algorithm</li>
<li><a class="reference internal" href="fix_enforce2d.html"><span class="doc">enforce2d</span></a> - zero out z-dimension velocity and force</li>
<li><a class="reference internal" href="fix_evaporate.html"><span class="doc">evaporate</span></a> - remove atoms from simulation periodically</li>
<li><a class="reference internal" href="fix_external.html"><span class="doc">external</span></a> - callback to an external driver program</li>
<li><a class="reference internal" href="fix_freeze.html"><span class="doc">freeze</span></a> - freeze atoms in a granular simulation</li>
<li><a class="reference internal" href="fix_gcmc.html"><span class="doc">gcmc</span></a> - grand canonical insertions/deletions</li>
<li><a class="reference internal" href="fix_gcmc.html"><span class="doc">gld</span></a> - generalized Langevin dynamics integrator</li>
<li><a class="reference internal" href="fix_gravity.html"><span class="doc">gravity</span></a> - add gravity to atoms in a granular simulation</li>
<li><a class="reference internal" href="fix_heat.html"><span class="doc">heat</span></a> - add/subtract momentum-conserving heat</li>
<li><a class="reference internal" href="fix_indent.html"><span class="doc">indent</span></a> - impose force due to an indenter</li>
<li><a class="reference internal" href="fix_langevin.html"><span class="doc">langevin</span></a> - Langevin temperature control</li>
<li><a class="reference internal" href="fix_lineforce.html"><span class="doc">lineforce</span></a> - constrain atoms to move in a line</li>
<li><a class="reference internal" href="fix_momentum.html"><span class="doc">momentum</span></a> - zero the linear and/or angular momentum of a group of atoms</li>
<li><a class="reference internal" href="fix_move.html"><span class="doc">move</span></a> - move atoms in a prescribed fashion</li>
<li><a class="reference internal" href="fix_msst.html"><span class="doc">msst</span></a> - multi-scale shock technique (MSST) integration</li>
<li><a class="reference internal" href="fix_neb.html"><span class="doc">neb</span></a> - nudged elastic band (NEB) spring forces</li>
<li><a class="reference internal" href="fix_nh.html"><span class="doc">nph</span></a> - constant NPH time integration via Nose/Hoover</li>
<li><a class="reference internal" href="fix_nphug.html"><span class="doc">nphug</span></a> - constant-stress Hugoniostat integration</li>
<li><a class="reference internal" href="fix_nph_asphere.html"><span class="doc">nph/asphere</span></a> - NPH for aspherical particles</li>
<li><a class="reference internal" href="fix_nve_body.html"><span class="doc">nph/body</span></a> - NPH for body particles</li>
<li><a class="reference internal" href="fix_nph_sphere.html"><span class="doc">nph/sphere</span></a> - NPH for spherical particles</li>
<li><a class="reference internal" href="fix_nh.html"><span class="doc">npt</span></a> - constant NPT time integration via Nose/Hoover</li>
<li><a class="reference internal" href="fix_npt_asphere.html"><span class="doc">npt/asphere</span></a> - NPT for aspherical particles</li>
<li><a class="reference internal" href="fix_nve_body.html"><span class="doc">npt/body</span></a> - NPT for body particles</li>
<li><a class="reference internal" href="fix_npt_sphere.html"><span class="doc">npt/sphere</span></a> - NPT for spherical particles</li>
<li><a class="reference internal" href="fix_nve.html"><span class="doc">nve</span></a> - constant NVE time integration</li>
<li><a class="reference internal" href="fix_nve_asphere.html"><span class="doc">nve/asphere</span></a> - NVE for aspherical particles</li>
<li><a class="reference internal" href="fix_nve_asphere_noforce.html"><span class="doc">nve/asphere/noforce</span></a> - NVE for aspherical particles without forces&#8221;</li>
<li><a class="reference internal" href="fix_nve_body.html"><span class="doc">nve/body</span></a> - NVE for body particles</li>
<li><a class="reference internal" href="fix_nve_limit.html"><span class="doc">nve/limit</span></a> - NVE with limited step length</li>
<li><a class="reference internal" href="fix_nve_line.html"><span class="doc">nve/line</span></a> - NVE for line segments</li>
<li><a class="reference internal" href="fix_nve_noforce.html"><span class="doc">nve/noforce</span></a> - NVE without forces (v only)</li>
<li><a class="reference internal" href="fix_nve_sphere.html"><span class="doc">nve/sphere</span></a> - NVE for spherical particles</li>
<li><a class="reference internal" href="fix_nve_tri.html"><span class="doc">nve/tri</span></a> - NVE for triangles</li>
<li><a class="reference internal" href="fix_nh.html"><span class="doc">nvt</span></a> - constant NVT time integration via Nose/Hoover</li>
<li><a class="reference internal" href="fix_nvt_asphere.html"><span class="doc">nvt/asphere</span></a> - NVT for aspherical particles</li>
<li><a class="reference internal" href="fix_nve_body.html"><span class="doc">nvt/body</span></a> - NVT for body particles</li>
<li><a class="reference internal" href="fix_nvt_sllod.html"><span class="doc">nvt/sllod</span></a> - NVT for NEMD with SLLOD equations</li>
<li><a class="reference internal" href="fix_nvt_sphere.html"><span class="doc">nvt/sphere</span></a> - NVT for spherical particles</li>
<li><a class="reference internal" href="fix_oneway.html"><span class="doc">oneway</span></a> - constrain particles on move in one direction</li>
<li><a class="reference internal" href="fix_orient.html"><span class="doc">orient/bcc</span></a> - add grain boundary migration force for BCC</li>
<li><a class="reference internal" href="fix_orient.html"><span class="doc">orient/fcc</span></a> - add grain boundary migration force for FCC</li>
<li><a class="reference internal" href="fix_planeforce.html"><span class="doc">planeforce</span></a> - constrain atoms to move in a plane</li>
<li><a class="reference internal" href="fix_poems.html"><span class="doc">poems</span></a> - constrain clusters of atoms to move as coupled rigid bodies</li>
<li><a class="reference internal" href="fix_pour.html"><span class="doc">pour</span></a> - pour new atoms/molecules into a granular simulation domain</li>
<li><a class="reference internal" href="fix_press_berendsen.html"><span class="doc">press/berendsen</span></a> - pressure control by Berendsen barostat</li>
<li><a class="reference internal" href="fix_print.html"><span class="doc">print</span></a> - print text and variables during a simulation</li>
<li><a class="reference internal" href="fix_property_atom.html"><span class="doc">property/atom</span></a> - add customized per-atom values</li>
<li><a class="reference internal" href="fix_qeq_comb.html"><span class="doc">qeq/comb</span></a> - charge equilibration for COMB potential <a class="reference internal" href="fix_qeq.html"><span class="doc">qeq/dynamic</span></a> - charge equilibration via dynamic method <a class="reference internal" href="fix_qeq.html"><span class="doc">qeq/fire</span></a> - charge equilibration via FIRE minimizer <a class="reference internal" href="fix_qeq.html"><span class="doc">qeq/point</span></a> - charge equilibration via point method <a class="reference internal" href="fix_qeq.html"><span class="doc">qeq/shielded</span></a> - charge equilibration via shielded method <a class="reference internal" href="fix_qeq.html"><span class="doc">qeq/slater</span></a> - charge equilibration via Slater method <a class="reference internal" href="fix_shake.html"><span class="doc">rattle</span></a> - RATTLE constraints on bonds and/or angles</li>
<li><a class="reference internal" href="fix_reax_bonds.html"><span class="doc">reax/bonds</span></a> - write out ReaxFF bond information <a class="reference internal" href="fix_recenter.html"><span class="doc">recenter</span></a> - constrain the center-of-mass position of a group of atoms</li>
<li><a class="reference internal" href="fix_restrain.html"><span class="doc">restrain</span></a> - constrain a bond, angle, dihedral</li>
<li><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid</span></a> - constrain one or more clusters of atoms to move as a rigid body with NVE integration</li>
<li><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/nph</span></a> - constrain one or more clusters of atoms to move as a rigid body with NPH integration</li>
<li><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/npt</span></a> - constrain one or more clusters of atoms to move as a rigid body with NPT integration</li>
<li><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/nve</span></a> - constrain one or more clusters of atoms to move as a rigid body with alternate NVE integration</li>
<li><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/nvt</span></a> - constrain one or more clusters of atoms to move as a rigid body with NVT integration</li>
<li><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/small</span></a> - constrain many small clusters of atoms to move as a rigid body with NVE integration</li>
<li><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/small/nph</span></a> - constrain many small clusters of atoms to move as a rigid body with NPH integration</li>
<li><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/small/npt</span></a> - constrain many small clusters of atoms to move as a rigid body with NPT integration</li>
<li><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/small/nve</span></a> - constrain many small clusters of atoms to move as a rigid body with alternate NVE integration</li>
<li><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/small/nvt</span></a> - constrain many small clusters of atoms to move as a rigid body with NVT integration</li>
<li><a class="reference internal" href="fix_setforce.html"><span class="doc">setforce</span></a> - set the force on each atom</li>
<li><a class="reference internal" href="fix_shake.html"><span class="doc">shake</span></a> - SHAKE constraints on bonds and/or angles</li>
<li><a class="reference internal" href="fix_spring.html"><span class="doc">spring</span></a> - apply harmonic spring force to group of atoms</li>
<li><a class="reference internal" href="fix_spring_chunk.html"><span class="doc">spring/chunk</span></a> - apply harmonic spring force to each chunk of atoms</li>
<li><a class="reference internal" href="fix_spring_rg.html"><span class="doc">spring/rg</span></a> - spring on radius of gyration of group of atoms</li>
<li><a class="reference internal" href="fix_spring_self.html"><span class="doc">spring/self</span></a> - spring from each atom to its origin</li>
<li><a class="reference internal" href="fix_srd.html"><span class="doc">srd</span></a> - stochastic rotation dynamics (SRD)</li>
<li><a class="reference internal" href="fix_store_force.html"><span class="doc">store/force</span></a> - store force on each atom</li>
<li><a class="reference internal" href="fix_store_state.html"><span class="doc">store/state</span></a> - store attributes for each atom</li>
<li><a class="reference internal" href="fix_temp_berendsen.html"><span class="doc">temp/berendsen</span></a> - temperature control by Berendsen thermostat</li>
<li><a class="reference internal" href="fix_temp_csvr.html"><span class="doc">temp/csld</span></a> - canonical sampling thermostat with Langevin dynamics</li>
<li><a class="reference internal" href="fix_temp_csvr.html"><span class="doc">temp/csvr</span></a> - canonical sampling thermostat with Hamiltonian dynamics</li>
<li><a class="reference internal" href="fix_temp_rescale.html"><span class="doc">temp/rescale</span></a> - temperature control by velocity rescaling</li>
<li><a class="reference internal" href="fix_tfmc.html"><span class="doc">tfmc</span></a> - perform force-bias Monte Carlo with time-stamped method</li>
<li><a class="reference internal" href="fix_thermal_conductivity.html"><span class="doc">thermal/conductivity</span></a> - Muller-Plathe kinetic energy exchange for thermal conductivity calculation</li>
<li><a class="reference internal" href="fix_tmd.html"><span class="doc">tmd</span></a> - guide a group of atoms to a new configuration</li>
<li><a class="reference internal" href="fix_ttm.html"><span class="doc">ttm</span></a> - two-temperature model for electronic/atomic coupling</li>
<li><a class="reference internal" href="fix_tune_kspace.html"><span class="doc">tune/kspace</span></a> - auto-tune KSpace parameters</li>
<li><a class="reference internal" href="fix_vector.html"><span class="doc">vector</span></a> - accumulate a global vector every N timesteps</li>
<li><a class="reference internal" href="fix_viscosity.html"><span class="doc">viscosity</span></a> - Muller-Plathe momentum exchange for viscosity calculation</li>
<li><a class="reference internal" href="fix_viscous.html"><span class="doc">viscous</span></a> - viscous damping for granular simulations</li>
<li><a class="reference internal" href="fix_wall.html"><span class="doc">wall/colloid</span></a> - Lennard-Jones wall interacting with finite-size particles</li>
<li><a class="reference internal" href="fix_wall_gran.html"><span class="doc">wall/gran</span></a> - frictional wall(s) for granular simulations</li>
<li><a class="reference internal" href="fix_wall.html"><span class="doc">wall/harmonic</span></a> - harmonic spring wall</li>
<li><a class="reference internal" href="fix_wall.html"><span class="doc">wall/lj1043</span></a> - Lennard-Jones 10-4-3 wall</li>
<li><a class="reference internal" href="fix_wall.html"><span class="doc">wall/lj126</span></a> - Lennard-Jones 12-6 wall</li>
<li><a class="reference internal" href="fix_wall.html"><span class="doc">wall/lj93</span></a> - Lennard-Jones 9-3 wall</li>
<li><a class="reference internal" href="fix_wall_piston.html"><span class="doc">wall/piston</span></a> - moving reflective piston wall</li>
<li><a class="reference internal" href="fix_wall_reflect.html"><span class="doc">wall/reflect</span></a> - reflecting wall(s)</li>
<li><a class="reference internal" href="fix_wall_region.html"><span class="doc">wall/region</span></a> - use region surface as wall</li>
<li><a class="reference internal" href="fix_wall_srd.html"><span class="doc">wall/srd</span></a> - slip/no-slip wall for SRD particles</li>
</ul>
</div>
<div class="section" id="restrictions">
<h2>Restrictions</h2>
<p>Some fix styles are part of specific packages. 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 fixes 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="unfix.html"><span class="doc">unfix</span></a>, <a class="reference internal" href="fix_modify.html"><span class="doc">fix_modify</span></a></p>
<p><strong>Default:</strong> none</p>
</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