forked from lijiext/lammps
490 lines
26 KiB
HTML
490 lines
26 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 langevin command — LAMMPS 15 May 2015 version 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 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>fix langevin 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-langevin-command">
|
|
<span id="index-0"></span><h1>fix langevin command<a class="headerlink" href="#fix-langevin-command" title="Permalink to this headline">¶</a></h1>
|
|
</div>
|
|
<div class="section" id="fix-langevin-kk-command">
|
|
<h1>fix langevin/kk command<a class="headerlink" href="#fix-langevin-kk-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>fix ID group-ID langevin Tstart Tstop damp seed keyword values ...
|
|
</pre></div>
|
|
</div>
|
|
<ul class="simple">
|
|
<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
|
|
<li>langevin = style name of this fix command</li>
|
|
<li>Tstart,Tstop = desired temperature at start/end of run (temperature units)</li>
|
|
<li>Tstart can be a variable (see below)</li>
|
|
<li>damp = damping parameter (time units)</li>
|
|
<li>seed = random number seed to use for white noise (positive integer)</li>
|
|
<li>zero or more keyword/value pairs may be appended</li>
|
|
<li>keyword = <em>angmom</em> or <em>omega</em> or <em>scale</em> or <em>tally</em> or <em>zero</em></li>
|
|
</ul>
|
|
<pre class="literal-block">
|
|
<em>angmom</em> value = <em>no</em> or scale
|
|
<em>no</em> = do not thermostat rotational degrees of freedom via the angular momentum
|
|
factor = do thermostat rotational degrees of freedom via the angular momentum and apply numeric factor as discussed below
|
|
<em>gjf</em> value = <em>no</em> or <em>yes</em>
|
|
<em>no</em> = use standard formulation
|
|
<em>yes</em> = use Gronbech-Jensen/Farago formulation
|
|
<em>omega</em> value = <em>no</em> or <em>yes</em>
|
|
<em>no</em> = do not thermostat rotational degrees of freedom via the angular velocity
|
|
<em>yes</em> = do thermostat rotational degrees of freedom via the angular velocity
|
|
<em>scale</em> values = type ratio
|
|
type = atom type (1-N)
|
|
ratio = factor by which to scale the damping coefficient
|
|
<em>tally</em> value = <em>no</em> or <em>yes</em>
|
|
<em>no</em> = do not tally the energy added/subtracted to atoms
|
|
<em>yes</em> = do tally the energy added/subtracted to atoms
|
|
<em>zero</em> value = <em>no</em> or <em>yes</em>
|
|
<em>no</em> = do not set total random force to zero
|
|
<em>yes</em> = set total random force to zero
|
|
</pre>
|
|
</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>fix 3 boundary langevin 1.0 1.0 1000.0 699483
|
|
fix 1 all langevin 1.0 1.1 100.0 48279 scale 3 1.5
|
|
fix 1 all langevin 1.0 1.1 100.0 48279 angmom 3.333
|
|
</pre></div>
|
|
</div>
|
|
</div>
|
|
<div class="section" id="description">
|
|
<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
|
|
<p>Apply a Langevin thermostat as described in <a class="reference internal" href="fix_langevin_eff.html#schneider"><span>(Schneider)</span></a>
|
|
to a group of atoms which models an interaction with a background
|
|
implicit solvent. Used with <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, this command
|
|
performs Brownian dynamics (BD), since the total force on each atom
|
|
will have the form:</p>
|
|
<div class="highlight-python"><div class="highlight"><pre>F = Fc + Ff + Fr
|
|
Ff = - (m / damp) v
|
|
Fr is proportional to sqrt(Kb T m / (dt damp))
|
|
</pre></div>
|
|
</div>
|
|
<p>Fc is the conservative force computed via the usual inter-particle
|
|
interactions (<a class="reference internal" href="pair_style.html"><em>pair_style</em></a>,
|
|
<a class="reference internal" href="bond_style.html"><em>bond_style</em></a>, etc).</p>
|
|
<p>The Ff and Fr terms are added by this fix on a per-particle basis.
|
|
See the <a class="reference internal" href="pair_dpd.html"><em>pair_style dpd/tstat</em></a> command for a
|
|
thermostatting option that adds similar terms on a pairwise basis to
|
|
pairs of interacting particles.</p>
|
|
<p>Ff is a frictional drag or viscous damping term proportional to the
|
|
particle’s velocity. The proportionality constant for each atom is
|
|
computed as m/damp, where m is the mass of the particle and damp is
|
|
the damping factor specified by the user.</p>
|
|
<p>Fr is a force due to solvent atoms at a temperature T randomly bumping
|
|
into the particle. As derived from the fluctuation/dissipation
|
|
theorem, its magnitude as shown above is proportional to sqrt(Kb T m /
|
|
dt damp), where Kb is the Boltzmann constant, T is the desired
|
|
temperature, m is the mass of the particle, dt is the timestep size,
|
|
and damp is the damping factor. Random numbers are used to randomize
|
|
the direction and magnitude of this force as described in
|
|
<a class="reference internal" href="fix_langevin_eff.html#dunweg"><span>(Dunweg)</span></a>, where a uniform random number is used (instead of
|
|
a Gaussian random number) for speed.</p>
|
|
<p>Note that unless you use the <em>omega</em> or <em>angmom</em> keywords, the
|
|
thermostat effect of this fix is applied to only the translational
|
|
degrees of freedom for the particles, which is an important
|
|
consideration for finite-size particles, which have rotational degrees
|
|
of freedom, are being thermostatted. The translational degrees of
|
|
freedom can also have a bias velocity removed from them before
|
|
thermostatting takes place; see the description below.</p>
|
|
<div class="admonition warning">
|
|
<p class="first admonition-title">Warning</p>
|
|
<p class="last">Unlike the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> command which
|
|
performs Nose/Hoover thermostatting AND time integration, this fix
|
|
does NOT perform time integration. It only modifies forces to effect
|
|
thermostatting. Thus you must use a separate time integration fix,
|
|
like <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> to actually update the velocities and
|
|
positions of atoms using the modified forces. Likewise, this fix
|
|
should not normally be used on atoms that also have their temperature
|
|
controlled by another fix - e.g. by <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> or <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a> commands.</p>
|
|
</div>
|
|
<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
|
|
a discussion of different ways to compute temperature and perform
|
|
thermostatting.</p>
|
|
<p>The desired temperature at each timestep is a ramped value during the
|
|
run from <em>Tstart</em> to <em>Tstop</em>.</p>
|
|
<p><em>Tstart</em> can be specified as an equal-style or atom-style
|
|
<a class="reference internal" href="variable.html"><em>variable</em></a>. In this case, the <em>Tstop</em> setting is
|
|
ignored. If the value is a variable, it should be specified as
|
|
v_name, where name is the variable name. In this case, the variable
|
|
will be evaluated each timestep, and its value used to determine the
|
|
target temperature.</p>
|
|
<p>Equal-style variables can specify formulas with various mathematical
|
|
functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command
|
|
keywords for the simulation box parameters and timestep and elapsed
|
|
time. Thus it is easy to specify a time-dependent temperature.</p>
|
|
<p>Atom-style variables can specify the same formulas as equal-style
|
|
variables but can also include per-atom values, such as atom
|
|
coordinates. Thus it is easy to specify a spatially-dependent
|
|
temperature with optional time-dependence as well.</p>
|
|
<p>Like other fixes that perform thermostatting, this fix can be used
|
|
with <a class="reference internal" href="compute.html"><em>compute commands</em></a> that remove a “bias” from the
|
|
atom velocities. E.g. removing the center-of-mass velocity from a
|
|
group of atoms or removing the x-component of velocity from the
|
|
calculation. This is not done by default, but only if the
|
|
<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> command is used to assign a temperature
|
|
compute to this fix that includes such a bias term. See the doc pages
|
|
for individual <a class="reference internal" href="compute.html"><em>compute commands</em></a> to determine which ones
|
|
include a bias. In this case, the thermostat works in the following
|
|
manner: bias is removed from each atom, thermostatting is performed on
|
|
the remaining thermal degrees of freedom, and the bias is added back
|
|
in.</p>
|
|
<p>The <em>damp</em> parameter is specified in time units and determines how
|
|
rapidly the temperature is relaxed. For example, a value of 100.0
|
|
means to relax the temperature in a timespan of (roughly) 100 time
|
|
units (tau or fmsec or psec - see the <a class="reference internal" href="units.html"><em>units</em></a> command).
|
|
The damp factor can be thought of as inversely related to the
|
|
viscosity of the solvent. I.e. a small relaxation time implies a
|
|
hi-viscosity solvent and vice versa. See the discussion about gamma
|
|
and viscosity in the documentation for the <a class="reference internal" href="fix_viscous.html"><em>fix viscous</em></a> command for more details.</p>
|
|
<p>The random # <em>seed</em> must be a positive integer. A Marsaglia random
|
|
number generator is used. Each processor uses the input seed to
|
|
generate its own unique seed and its own stream of random numbers.
|
|
Thus the dynamics of the system will not be identical on two runs on
|
|
different numbers of processors.</p>
|
|
<hr class="docutils" />
|
|
<p>The keyword/value option pairs are used in the following ways.</p>
|
|
<p>The keyword <em>angmom</em> and <em>omega</em> keywords enable thermostatting of
|
|
rotational degrees of freedom in addition to the usual translational
|
|
degrees of freedom. This can only be done for finite-size particles.</p>
|
|
<p>A simulation using atom_style sphere defines an omega for finite-size
|
|
spheres. A simulation using atom_style ellipsoid defines a finite
|
|
size and shape for aspherical particles and an angular momentum.
|
|
The Langevin formulas for thermostatting the rotational degrees of
|
|
freedom are the same as those above, where force is replaced by
|
|
torque, m is replaced by the moment of inertia I, and v is replaced by
|
|
omega (which is derived from the angular momentum in the case of
|
|
aspherical particles).</p>
|
|
<p>The rotational temperature of the particles can be monitored by the
|
|
<a class="reference internal" href="compute_temp_sphere.html"><em>compute temp/sphere</em></a> and <a class="reference internal" href="compute_temp_asphere.html"><em>compute temp/asphere</em></a> commands with their rotate
|
|
options.</p>
|
|
<p>For the <em>omega</em> keyword there is also a scale factor of 10.0/3.0 that
|
|
is applied as a multiplier on the Ff (damping) term in the equation
|
|
above and of sqrt(10.0/3.0) as a multiplier on the Fr term. This does
|
|
not affect the thermostatting behaviour of the Langevin formalism but
|
|
insures that the randomized rotational diffusivity of spherical
|
|
particles is correct.</p>
|
|
<p>For the <em>angmom</em> keyword a similar scale factor is needed which is
|
|
10.0/3.0 for spherical particles, but is anisotropic for aspherical
|
|
particles (e.g. ellipsoids). Currently LAMMPS only applies an
|
|
isotropic scale factor, and you can choose its magnitude as the
|
|
specified value of the <em>angmom</em> keyword. If your aspherical particles
|
|
are (nearly) spherical than a value of 10.0/3.0 = 3.333 is a good
|
|
choice. If they are highly aspherical, a value of 1.0 is as good a
|
|
choice as any, since the effects on rotational diffusivity of the
|
|
particles will be incorrect regardless. Note that for any reasonable
|
|
scale factor, the thermostatting effect of the <em>angmom</em> keyword on the
|
|
rotational temperature of the aspherical particles should still be
|
|
valid.</p>
|
|
<p>The keyword <em>scale</em> allows the damp factor to be scaled up or down by
|
|
the specified factor for atoms of that type. This can be useful when
|
|
different atom types have different sizes or masses. It can be used
|
|
multiple times to adjust damp for several atom types. Note that
|
|
specifying a ratio of 2 increases the relaxation time which is
|
|
equivalent to the solvent’s viscosity acting on particles with 1/2 the
|
|
diameter. This is the opposite effect of scale factors used by the
|
|
<a class="reference internal" href="fix_viscous.html"><em>fix viscous</em></a> command, since the damp factor in fix
|
|
<em>langevin</em> is inversely related to the gamma factor in fix <em>viscous</em>.
|
|
Also note that the damping factor in fix <em>langevin</em> includes the
|
|
particle mass in Ff, unlike fix <em>viscous</em>. Thus the mass and size of
|
|
different atom types should be accounted for in the choice of ratio
|
|
values.</p>
|
|
<p>The keyword <em>tally</em> enables the calculation of the cumulative energy
|
|
added/subtracted to the atoms as they are thermostatted. Effectively
|
|
it is the energy exchanged between the infinite thermal reservoir and
|
|
the particles. As described below, this energy can then be printed
|
|
out or added to the potential energy of the system to monitor energy
|
|
conservation.</p>
|
|
<div class="admonition warning">
|
|
<p class="first admonition-title">Warning</p>
|
|
<p class="last">this accumulated energy does NOT include kinetic
|
|
energy removed by the <em>zero</em> flag. LAMMPS will print a warning when
|
|
both options are active.</p>
|
|
</div>
|
|
<p>The keyword <em>zero</em> can be used to eliminate drift due to the
|
|
thermostat. Because the random forces on different atoms are
|
|
independent, they do not sum exactly to zero. As a result, this fix
|
|
applies a small random force to the entire system, and the
|
|
center-of-mass of the system undergoes a slow random walk. If the
|
|
keyword <em>zero</em> is set to <em>yes</em>, the total random force is set exactly
|
|
to zero by subtracting off an equal part of it from each atom in the
|
|
group. As a result, the center-of-mass of a system with zero initial
|
|
momentum will not drift over time.</p>
|
|
<p>The keyword <em>gjf</em> can be used to run the <a class="reference internal" href="#gronbech-jensen"><span>Gronbech-Jensen/Farago</span></a> time-discretization of the Langevin model. As
|
|
described in the papers cited below, the purpose of this method is to
|
|
enable longer timesteps to be used (up to the numerical stability
|
|
limit of the integrator), while still producing the correct Boltzmann
|
|
distribution of atom positions. It is implemented within LAMMPS, by
|
|
changing how the the random force is applied so that it is composed of
|
|
the average of two random forces representing half-contributions from
|
|
the previous and current time intervals.</p>
|
|
<p>In common with all methods based on Verlet integration, the
|
|
discretized velocities generated by this method in conjunction with
|
|
velocity-Verlet time integration are not exactly conjugate to the
|
|
positions. As a result the temperature (computed from the discretized
|
|
velocities) will be systematically lower than the target temperature,
|
|
by a small amount which grows with the timestep. Nonetheless, the
|
|
distribution of atom positions will still be consistent with the
|
|
target temperature.</p>
|
|
<p>As an example of using the <em>gjf</em> keyword, for molecules containing C-H
|
|
bonds, configurational properties generated with dt = 2.5 fs and tdamp
|
|
= 100 fs are indistinguishable from dt = 0.5 fs. Because the velocity
|
|
distribution systematically decreases with increasing timestep, the
|
|
method should not be used to generate properties that depend on the
|
|
velocity distribution, such as the velocity autocorrelation function
|
|
(VACF). In this example, the velocity distribution at dt = 2.5fs
|
|
generates an average temperature of 220 K, instead of 300 K.</p>
|
|
<hr class="docutils" />
|
|
<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</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"><em>Section_accelerate</em></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>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
|
|
KOKKOS, USER-OMP and OPT packages, respectively. They are only
|
|
enabled if LAMMPS was built with those packages. See the <a class="reference internal" href="Section_start.html#start-3"><span>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>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
|
|
use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
|
|
<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
|
|
more instructions on how to use the accelerated styles effectively.</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<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
|
|
<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>. Because the state of the random number generator
|
|
is not saved in restart files, this means you cannot do “exact”
|
|
restarts with this fix, where the simulation continues on the same as
|
|
if no restart had taken place. However, in a statistical sense, a
|
|
restarted simulation should produce the same behavior.</p>
|
|
<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> option is supported by this
|
|
fix. You can use it to assign a temperature <a class="reference internal" href="compute.html"><em>compute</em></a>
|
|
you have defined to this fix which will be used in its thermostatting
|
|
procedure, as described above. For consistency, the group used by
|
|
this fix and by the compute should be the same.</p>
|
|
<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
|
|
fix to add the energy change induced by Langevin thermostatting to the
|
|
system’s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>. Note that use of this option requires
|
|
setting the <em>tally</em> keyword to <em>yes</em>.</p>
|
|
<p>This fix computes a global scalar which can be accessed by various
|
|
<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>. The scalar is the
|
|
cummulative energy change due to this fix. The scalar value
|
|
calculated by this fix is “extensive”. Note that calculation of this
|
|
quantity requires setting the <em>tally</em> keyword to <em>yes</em>.</p>
|
|
<p>This fix can ramp its target temperature over multiple runs, using the
|
|
<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command. See the
|
|
<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
|
|
<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
|
|
</div>
|
|
<div class="section" id="restrictions">
|
|
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
|
|
<blockquote>
|
|
<div>none</div></blockquote>
|
|
</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="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_viscous.html"><em>fix viscous</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="pair_dpd.html"><em>pair_style dpd/tstat</em></a></p>
|
|
</div>
|
|
<div class="section" id="default">
|
|
<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
|
|
<p>The option defaults are angmom = no, omega = no, scale = 1.0 for all
|
|
types, tally = no, zero = no, gjf = no.</p>
|
|
<hr class="docutils" />
|
|
<p id="dunweg"><strong>(Dunweg)</strong> Dunweg and Paul, Int J of Modern Physics C, 2, 817-27 (1991).</p>
|
|
<p id="schneider"><strong>(Schneider)</strong> Schneider and Stoll, Phys Rev B, 17, 1302 (1978).</p>
|
|
<p id="gronbech-jensen"><strong>(Gronbech-Jensen)</strong> Gronbech-Jensen and Farago, Mol Phys, 111, 983
|
|
(2013); Gronbech-Jensen, Hayre, and Farago, Comp Phys Comm,
|
|
185, 524 (2014)</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> |