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lammps/doc/html/angle_style.html
Barak Hirshberg edca6eb4db this is a lost cause
2025-01-13 14:55:48 +00:00

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<title>angle_style command &mdash; LAMMPS documentation</title>
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<div class="lammps_version">Version: <b>19 Nov 2024</b></div>
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<li class="toctree-l1"><a class="reference internal" href="Library.html">1. LAMMPS Library Interfaces</a></li>
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<li class="toctree-l1 current"><a class="reference internal" href="commands_list.html">Commands</a><ul class="current">
<li class="toctree-l2"><a class="reference internal" href="angle_coeff.html">angle_coeff command</a></li>
<li class="toctree-l2 current"><a class="current reference internal" href="#">angle_style command</a><ul>
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
<li class="toctree-l3"><a class="reference internal" href="#default">Default</a></li>
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<li class="toctree-l2"><a class="reference internal" href="angle_write.html">angle_write command</a></li>
<li class="toctree-l2"><a class="reference internal" href="atom_modify.html">atom_modify command</a></li>
<li class="toctree-l2"><a class="reference internal" href="atom_style.html">atom_style command</a></li>
<li class="toctree-l2"><a class="reference internal" href="balance.html">balance command</a></li>
<li class="toctree-l2"><a class="reference internal" href="bond_coeff.html">bond_coeff command</a></li>
<li class="toctree-l2"><a class="reference internal" href="bond_style.html">bond_style command</a></li>
<li class="toctree-l2"><a class="reference internal" href="bond_write.html">bond_write command</a></li>
<li class="toctree-l2"><a class="reference internal" href="boundary.html">boundary command</a></li>
<li class="toctree-l2"><a class="reference internal" href="change_box.html">change_box command</a></li>
<li class="toctree-l2"><a class="reference internal" href="clear.html">clear command</a></li>
<li class="toctree-l2"><a class="reference internal" href="comm_modify.html">comm_modify command</a></li>
<li class="toctree-l2"><a class="reference internal" href="comm_style.html">comm_style command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute.html">compute command</a></li>
<li class="toctree-l2"><a class="reference internal" href="compute_modify.html">compute_modify command</a></li>
<li class="toctree-l2"><a class="reference internal" href="create_atoms.html">create_atoms command</a></li>
<li class="toctree-l2"><a class="reference internal" href="create_bonds.html">create_bonds command</a></li>
<li class="toctree-l2"><a class="reference internal" href="create_box.html">create_box command</a></li>
<li class="toctree-l2"><a class="reference internal" href="delete_atoms.html">delete_atoms command</a></li>
<li class="toctree-l2"><a class="reference internal" href="delete_bonds.html">delete_bonds command</a></li>
<li class="toctree-l2"><a class="reference internal" href="dielectric.html">dielectric command</a></li>
<li class="toctree-l2"><a class="reference internal" href="dihedral_coeff.html">dihedral_coeff command</a></li>
<li class="toctree-l2"><a class="reference internal" href="dihedral_style.html">dihedral_style command</a></li>
<li class="toctree-l2"><a class="reference internal" href="dihedral_write.html">dihedral_write command</a></li>
<li class="toctree-l2"><a class="reference internal" href="dimension.html">dimension command</a></li>
<li class="toctree-l2"><a class="reference internal" href="displace_atoms.html">displace_atoms command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="echo.html">echo command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix.html">fix command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fitpod_command.html">fitpod command</a></li>
<li class="toctree-l2"><a class="reference internal" href="geturl.html">geturl command</a></li>
<li class="toctree-l2"><a class="reference internal" href="group.html">group command</a></li>
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html">group2ndx command</a></li>
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html#ndx2group-command">ndx2group command</a></li>
<li class="toctree-l2"><a class="reference internal" href="hyper.html">hyper command</a></li>
<li class="toctree-l2"><a class="reference internal" href="if.html">if command</a></li>
<li class="toctree-l2"><a class="reference internal" href="improper_coeff.html">improper_coeff command</a></li>
<li class="toctree-l2"><a class="reference internal" href="improper_style.html">improper_style command</a></li>
<li class="toctree-l2"><a class="reference internal" href="include.html">include command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="kspace_modify.html">kspace_modify command</a></li>
<li class="toctree-l2"><a class="reference internal" href="kspace_style.html">kspace_style command</a></li>
<li class="toctree-l2"><a class="reference internal" href="label.html">label command</a></li>
<li class="toctree-l2"><a class="reference internal" href="labelmap.html">labelmap command</a></li>
<li class="toctree-l2"><a class="reference internal" href="lattice.html">lattice command</a></li>
<li class="toctree-l2"><a class="reference internal" href="log.html">log command</a></li>
<li class="toctree-l2"><a class="reference internal" href="mass.html">mass command</a></li>
<li class="toctree-l2"><a class="reference internal" href="mdi.html">mdi command</a></li>
<li class="toctree-l2"><a class="reference internal" href="min_modify.html">min_modify command</a></li>
<li class="toctree-l2"><a class="reference internal" href="min_spin.html">min_style spin command</a></li>
<li class="toctree-l2"><a class="reference internal" href="min_spin.html#min-style-spin-cg-command">min_style spin/cg command</a></li>
<li class="toctree-l2"><a class="reference internal" href="min_spin.html#min-style-spin-lbfgs-command">min_style spin/lbfgs command</a></li>
<li class="toctree-l2"><a class="reference internal" href="min_style.html">min_style cg command</a></li>
<li class="toctree-l2"><a class="reference internal" href="min_style.html#min-style-hftn-command">min_style hftn command</a></li>
<li class="toctree-l2"><a class="reference internal" href="min_style.html#min-style-sd-command">min_style sd command</a></li>
<li class="toctree-l2"><a class="reference internal" href="min_style.html#min-style-quickmin-command">min_style quickmin command</a></li>
<li class="toctree-l2"><a class="reference internal" href="min_style.html#min-style-fire-command">min_style fire command</a></li>
<li class="toctree-l2"><a class="reference internal" href="min_style.html#min-style-spin-command"><span class="xref std std-doc">min_style spin</span> command</a></li>
<li class="toctree-l2"><a class="reference internal" href="min_style.html#min-style-spin-cg-command"><span class="xref std std-doc">min_style spin/cg</span> command</a></li>
<li class="toctree-l2"><a class="reference internal" href="min_style.html#min-style-spin-lbfgs-command"><span class="xref std std-doc">min_style spin/lbfgs</span> command</a></li>
<li class="toctree-l2"><a class="reference internal" href="minimize.html">minimize command</a></li>
<li class="toctree-l2"><a class="reference internal" href="molecule.html">molecule command</a></li>
<li class="toctree-l2"><a class="reference internal" href="neb.html">neb command</a></li>
<li class="toctree-l2"><a class="reference internal" href="neb_spin.html">neb/spin command</a></li>
<li class="toctree-l2"><a class="reference internal" href="neigh_modify.html">neigh_modify command</a></li>
<li class="toctree-l2"><a class="reference internal" href="neighbor.html">neighbor command</a></li>
<li class="toctree-l2"><a class="reference internal" href="newton.html">newton command</a></li>
<li class="toctree-l2"><a class="reference internal" href="next.html">next command</a></li>
<li class="toctree-l2"><a class="reference internal" href="package.html">package command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_coeff.html">pair_coeff command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_modify.html">pair_modify command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_style.html">pair_style command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_write.html">pair_write command</a></li>
<li class="toctree-l2"><a class="reference internal" href="partition.html">partition command</a></li>
<li class="toctree-l2"><a class="reference internal" href="plugin.html">plugin command</a></li>
<li class="toctree-l2"><a class="reference internal" href="prd.html">prd command</a></li>
<li class="toctree-l2"><a class="reference internal" href="print.html">print command</a></li>
<li class="toctree-l2"><a class="reference internal" href="processors.html">processors command</a></li>
<li class="toctree-l2"><a class="reference internal" href="python.html">python command</a></li>
<li class="toctree-l2"><a class="reference internal" href="quit.html">quit command</a></li>
<li class="toctree-l2"><a class="reference internal" href="read_data.html">read_data command</a></li>
<li class="toctree-l2"><a class="reference internal" href="read_dump.html">read_dump command</a></li>
<li class="toctree-l2"><a class="reference internal" href="read_restart.html">read_restart command</a></li>
<li class="toctree-l2"><a class="reference internal" href="region.html">region command</a></li>
<li class="toctree-l2"><a class="reference internal" href="replicate.html">replicate command</a></li>
<li class="toctree-l2"><a class="reference internal" href="rerun.html">rerun command</a></li>
<li class="toctree-l2"><a class="reference internal" href="reset_atoms.html">reset_atoms command</a></li>
<li class="toctree-l2"><a class="reference internal" href="reset_timestep.html">reset_timestep command</a></li>
<li class="toctree-l2"><a class="reference internal" href="restart.html">restart command</a></li>
<li class="toctree-l2"><a class="reference internal" href="run.html">run command</a></li>
<li class="toctree-l2"><a class="reference internal" href="run_style.html">run_style command</a></li>
<li class="toctree-l2"><a class="reference internal" href="set.html">set command</a></li>
<li class="toctree-l2"><a class="reference internal" href="shell.html">shell command</a></li>
<li class="toctree-l2"><a class="reference internal" href="special_bonds.html">special_bonds command</a></li>
<li class="toctree-l2"><a class="reference internal" href="suffix.html">suffix command</a></li>
<li class="toctree-l2"><a class="reference internal" href="tad.html">tad command</a></li>
<li class="toctree-l2"><a class="reference internal" href="temper.html">temper command</a></li>
<li class="toctree-l2"><a class="reference internal" href="temper_grem.html">temper/grem command</a></li>
<li class="toctree-l2"><a class="reference internal" href="temper_npt.html">temper/npt command</a></li>
<li class="toctree-l2"><a class="reference internal" href="thermo.html">thermo command</a></li>
<li class="toctree-l2"><a class="reference internal" href="thermo_modify.html">thermo_modify command</a></li>
<li class="toctree-l2"><a class="reference internal" href="thermo_style.html">thermo_style command</a></li>
<li class="toctree-l2"><a class="reference internal" href="third_order.html">third_order command</a></li>
<li class="toctree-l2"><a class="reference internal" href="timer.html">timer command</a></li>
<li class="toctree-l2"><a class="reference internal" href="timestep.html">timestep command</a></li>
<li class="toctree-l2"><a class="reference internal" href="uncompute.html">uncompute command</a></li>
<li class="toctree-l2"><a class="reference internal" href="undump.html">undump command</a></li>
<li class="toctree-l2"><a class="reference internal" href="unfix.html">unfix command</a></li>
<li class="toctree-l2"><a class="reference internal" href="units.html">units command</a></li>
<li class="toctree-l2"><a class="reference internal" href="variable.html">variable command</a></li>
<li class="toctree-l2"><a class="reference internal" href="velocity.html">velocity command</a></li>
<li class="toctree-l2"><a class="reference internal" href="write_coeff.html">write_coeff command</a></li>
<li class="toctree-l2"><a class="reference internal" href="write_data.html">write_data command</a></li>
<li class="toctree-l2"><a class="reference internal" href="write_dump.html">write_dump command</a></li>
<li class="toctree-l2"><a class="reference internal" href="write_restart.html">write_restart command</a></li>
</ul>
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<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fix Styles</a></li>
<li class="toctree-l1"><a class="reference internal" href="computes.html">Compute Styles</a></li>
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
<li class="toctree-l1"><a class="reference internal" href="dumps.html">Dump Styles</a></li>
<li class="toctree-l1"><a class="reference internal" href="fix_modify_atc_commands.html">fix_modify AtC commands</a></li>
<li class="toctree-l1"><a class="reference internal" href="Bibliography.html">Bibliography</a></li>
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<p><span class="math notranslate nohighlight">\(\renewcommand{\AA}{\text{Å}}\)</span></p>
<section id="angle-style-command">
<span id="index-0"></span><h1>angle_style command<a class="headerlink" href="#angle-style-command" title="Link to this heading"></a></h1>
<section id="syntax">
<h2>Syntax<a class="headerlink" href="#syntax" title="Link to this heading"></a></h2>
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">angle_style</span><span class="w"> </span><span class="n">style</span>
</pre></div>
</div>
<ul class="simple">
<li><p>style = <em>none</em> or <em>zero</em> or <em>hybrid</em> or <em>amoeba</em> or <em>charmm</em> or <em>class2</em> or <em>class2/p6</em> or <em>cosine</em> or <em>cosine/buck6d</em> or <em>cosine/delta</em> or <em>cosine/periodic</em> or <em>cosine/shift</em> or <em>cosine/shift/exp</em> or <em>cosine/squared</em> or <em>cosine/squared/restricted</em> or <em>cross</em> or <em>dipole</em> or <em>fourier</em> or <em>fourier/simple</em> or <em>gaussian</em> or <em>harmonic</em> or <em>lepton</em> or <em>mm3</em> or <em>quartic</em> or <em>spica</em> or <em>table</em></p></li>
</ul>
</section>
<section id="examples">
<h2>Examples<a class="headerlink" href="#examples" title="Link to this heading"></a></h2>
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">angle_style</span><span class="w"> </span><span class="n">harmonic</span>
<span class="k">angle_style</span><span class="w"> </span><span class="n">charmm</span>
<span class="k">angle_style</span><span class="w"> </span><span class="n">hybrid</span><span class="w"> </span><span class="n">harmonic</span><span class="w"> </span><span class="n">cosine</span>
</pre></div>
</div>
</section>
<section id="description">
<h2>Description<a class="headerlink" href="#description" title="Link to this heading"></a></h2>
<p>Set the formula(s) LAMMPS uses to compute angle interactions between
triplets of atoms, which remain in force for the duration of the
simulation. The list of angle triplets is read in by a
<a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a> or <a class="reference internal" href="read_restart.html"><span class="doc">read_restart</span></a> command
from a data or restart file.</p>
<p>Hybrid models where angles are computed using different angle
potentials can be setup using the <em>hybrid</em> angle style.</p>
<p>The coefficients associated with a angle style can be specified in a
data or restart file or via the <a class="reference internal" href="angle_coeff.html"><span class="doc">angle_coeff</span></a> command.</p>
<p>All angle potentials store their coefficient data in binary restart
files which means angle_style and <a class="reference internal" href="angle_coeff.html"><span class="doc">angle_coeff</span></a>
commands do not need to be re-specified in an input script that
restarts a simulation. See the <a class="reference internal" href="read_restart.html"><span class="doc">read_restart</span></a>
command for details on how to do this. The one exception is that
angle_style <em>hybrid</em> only stores the list of sub-styles in the restart
file; angle coefficients need to be re-specified.</p>
<div class="admonition note">
<p class="admonition-title">Note</p>
<p>When both an angle and pair style is defined, the
<a class="reference internal" href="special_bonds.html"><span class="doc">special_bonds</span></a> command often needs to be used to
turn off (or weight) the pairwise interaction that would otherwise
exist between 3 bonded atoms.</p>
</div>
<p>In the formulas listed for each angle style, <em>theta</em> is the angle
between the three atoms in the angle.</p>
<hr class="docutils" />
<p>Here is an alphabetic list of angle styles defined in LAMMPS. Click on
the style to display the formula it computes and coefficients
specified by the associated <a class="reference internal" href="angle_coeff.html"><span class="doc">angle_coeff</span></a> command.</p>
<p>Click on the style to display the formula it computes, any additional
arguments specified in the angle_style command, and coefficients
specified by the associated <a class="reference internal" href="angle_coeff.html"><span class="doc">angle_coeff</span></a> command.</p>
<p>There are also additional accelerated pair styles included in the
LAMMPS distribution for faster performance on CPUs, GPUs, and KNLs.
The individual style names on the <a class="reference internal" href="Commands_bond.html#angle"><span class="std std-ref">Commands angle</span></a> page are followed by one or more
of (g,i,k,o,t) to indicate which accelerated styles exist.</p>
<ul class="simple">
<li><p><a class="reference internal" href="angle_none.html"><span class="doc">none</span></a> - turn off angle interactions</p></li>
<li><p><a class="reference internal" href="angle_zero.html"><span class="doc">zero</span></a> - topology but no interactions</p></li>
<li><p><a class="reference internal" href="angle_hybrid.html"><span class="doc">hybrid</span></a> - define multiple styles of angle interactions</p></li>
<li><p><a class="reference internal" href="angle_amoeba.html"><span class="doc">amoeba</span></a> - AMOEBA angle</p></li>
<li><p><a class="reference internal" href="angle_charmm.html"><span class="doc">charmm</span></a> - CHARMM angle</p></li>
<li><p><a class="reference internal" href="angle_class2.html"><span class="doc">class2</span></a> - COMPASS (class 2) angle</p></li>
<li><p><a class="reference internal" href="angle_class2.html"><span class="doc">class2/p6</span></a> - COMPASS (class 2) angle expanded to 6th order</p></li>
<li><p><a class="reference internal" href="angle_cosine.html"><span class="doc">cosine</span></a> - angle with cosine term</p></li>
<li><p><a class="reference internal" href="angle_cosine_buck6d.html"><span class="doc">cosine/buck6d</span></a> - same as cosine with Buckingham term between 1-3 atoms</p></li>
<li><p><a class="reference internal" href="angle_cosine_delta.html"><span class="doc">cosine/delta</span></a> - angle with difference of cosines</p></li>
<li><p><a class="reference internal" href="angle_cosine_periodic.html"><span class="doc">cosine/periodic</span></a> - DREIDING angle</p></li>
<li><p><a class="reference internal" href="angle_cosine_shift.html"><span class="doc">cosine/shift</span></a> - angle cosine with a shift</p></li>
<li><p><a class="reference internal" href="angle_cosine_shift_exp.html"><span class="doc">cosine/shift/exp</span></a> - cosine with shift and exponential term in spring constant</p></li>
<li><p><a class="reference internal" href="angle_cosine_squared.html"><span class="doc">cosine/squared</span></a> - angle with cosine squared term</p></li>
<li><p><a class="reference internal" href="angle_cosine_squared_restricted.html"><span class="doc">cosine/squared/restricted</span></a> - angle with restricted cosine squared term</p></li>
<li><p><a class="reference internal" href="angle_cross.html"><span class="doc">cross</span></a> - cross term coupling angle and bond lengths</p></li>
<li><p><a class="reference internal" href="angle_dipole.html"><span class="doc">dipole</span></a> - angle that controls orientation of a point dipole</p></li>
<li><p><a class="reference internal" href="angle_fourier.html"><span class="doc">fourier</span></a> - angle with multiple cosine terms</p></li>
<li><p><a class="reference internal" href="angle_fourier_simple.html"><span class="doc">fourier/simple</span></a> - angle with a single cosine term</p></li>
<li><p><a class="reference internal" href="angle_gaussian.html"><span class="doc">gaussian</span></a> - multi-centered Gaussian-based angle potential</p></li>
<li><p><a class="reference internal" href="angle_harmonic.html"><span class="doc">harmonic</span></a> - harmonic angle</p></li>
<li><p><a class="reference internal" href="angle_lepton.html"><span class="doc">lepton</span></a> - angle potential from evaluating a string</p></li>
<li><p><a class="reference internal" href="angle_mesocnt.html"><span class="doc">mesocnt</span></a> - piecewise harmonic and linear angle for bending-buckling of nanotubes</p></li>
<li><p><a class="reference internal" href="angle_mm3.html"><span class="doc">mm3</span></a> - anharmonic angle</p></li>
<li><p><a class="reference internal" href="angle_quartic.html"><span class="doc">quartic</span></a> - angle with cubic and quartic terms</p></li>
<li><p><a class="reference internal" href="angle_spica.html"><span class="doc">spica</span></a> - harmonic angle with repulsive SPICA pair style between 1-3 atoms</p></li>
<li><p><a class="reference internal" href="angle_table.html"><span class="doc">table</span></a> - tabulated by angle</p></li>
</ul>
</section>
<hr class="docutils" />
<section id="restrictions">
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Link to this heading"></a></h2>
<p>Angle styles can only be set for atom_styles that allow angles to be
defined.</p>
<p>Most angle styles are part of the MOLECULE package. They are only
enabled if LAMMPS was built with that package. See the <a class="reference internal" href="Build_package.html"><span class="doc">Build package</span></a> page for more info. The doc pages for
individual bond potentials tell if it is part of a package.</p>
</section>
<section id="related-commands">
<h2>Related commands<a class="headerlink" href="#related-commands" title="Link to this heading"></a></h2>
<p><a class="reference internal" href="angle_coeff.html"><span class="doc">angle_coeff</span></a></p>
</section>
<section id="default">
<h2>Default<a class="headerlink" href="#default" title="Link to this heading"></a></h2>
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">angle_style</span><span class="w"> </span><span class="n">none</span>
</pre></div>
</div>
</section>
</section>
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