734 lines
77 KiB
HTML
734 lines
77 KiB
HTML
<!DOCTYPE html>
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<title>fix command — LAMMPS documentation</title>
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<div class="lammps_version">Version: <b>19 Nov 2024</b></div>
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</div><div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="Navigation menu">
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<p class="caption" role="heading"><span class="caption-text">User Guide</span></p>
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<li class="toctree-l1"><a class="reference internal" href="Intro.html">1. Introduction</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Install.html">2. Install LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Build.html">3. Build LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Run_head.html">4. Run LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Commands.html">5. Commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Packages.html">6. Optional packages</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Speed.html">7. Accelerate performance</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Howto.html">8. Howto discussions</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Tools.html">10. Auxiliary tools</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Errors.html">11. Errors</a></li>
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<p class="caption" role="heading"><span class="caption-text">Programmer Guide</span></p>
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<ul>
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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"><a class="reference internal" href="Python_head.html">2. Use Python with LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Modify.html">3. Modifying & extending LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Developer.html">4. Information for Developers</a></li>
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</ul>
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<p class="caption" role="heading"><span class="caption-text">Command Reference</span></p>
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<ul class="current">
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<li class="toctree-l1 current"><a class="reference internal" href="commands_list.html">Commands</a><ul class="current">
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<li class="toctree-l2"><a class="reference internal" href="angle_coeff.html">angle_coeff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="angle_style.html">angle_style command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="angle_write.html">angle_write command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="atom_modify.html">atom_modify command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="atom_style.html">atom_style command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="balance.html">balance command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="bond_coeff.html">bond_coeff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="bond_style.html">bond_style command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="bond_write.html">bond_write command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="boundary.html">boundary command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="change_box.html">change_box command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="clear.html">clear command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="comm_modify.html">comm_modify command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="comm_style.html">comm_style command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute.html">compute command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_modify.html">compute_modify command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="create_atoms.html">create_atoms command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="create_bonds.html">create_bonds command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="create_box.html">create_box command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="delete_atoms.html">delete_atoms command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="delete_bonds.html">delete_bonds command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="dielectric.html">dielectric command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="dihedral_coeff.html">dihedral_coeff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="dihedral_style.html">dihedral_style command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="dihedral_write.html">dihedral_write command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="dimension.html">dimension command</a></li>
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<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="dynamical_matrix.html">dynamical_matrix command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="echo.html">echo command</a></li>
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<li class="toctree-l2 current"><a class="current reference internal" href="#">fix command</a><ul>
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<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="#examples">Examples</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#default">Default</a></li>
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</ul>
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</li>
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<li class="toctree-l2"><a class="reference internal" href="fix_modify.html">fix_modify command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fitpod_command.html">fitpod command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="geturl.html">geturl command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="group.html">group command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="group2ndx.html">group2ndx command</a></li>
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||
<li class="toctree-l2"><a class="reference internal" href="group2ndx.html#ndx2group-command">ndx2group command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="hyper.html">hyper command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="if.html">if command</a></li>
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||
<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>
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||
<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="info.html">info command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="jump.html">jump command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="kim_commands.html">kim command</a></li>
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||
<li class="toctree-l2"><a class="reference internal" href="kspace_modify.html">kspace_modify command</a></li>
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||
<li class="toctree-l2"><a class="reference internal" href="kspace_style.html">kspace_style command</a></li>
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||
<li class="toctree-l2"><a class="reference internal" href="label.html">label command</a></li>
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||
<li class="toctree-l2"><a class="reference internal" href="labelmap.html">labelmap command</a></li>
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||
<li class="toctree-l2"><a class="reference internal" href="lattice.html">lattice command</a></li>
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||
<li class="toctree-l2"><a class="reference internal" href="log.html">log command</a></li>
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||
<li class="toctree-l2"><a class="reference internal" href="mass.html">mass command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="mdi.html">mdi command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="min_modify.html">min_modify command</a></li>
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||
<li class="toctree-l2"><a class="reference internal" href="min_spin.html">min_style spin command</a></li>
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||
<li class="toctree-l2"><a class="reference internal" href="min_spin.html#min-style-spin-cg-command">min_style spin/cg command</a></li>
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||
<li class="toctree-l2"><a class="reference internal" href="min_spin.html#min-style-spin-lbfgs-command">min_style spin/lbfgs command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="min_style.html">min_style cg command</a></li>
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||
<li class="toctree-l2"><a class="reference internal" href="min_style.html#min-style-hftn-command">min_style hftn command</a></li>
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||
<li class="toctree-l2"><a class="reference internal" href="min_style.html#min-style-sd-command">min_style sd command</a></li>
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||
<li class="toctree-l2"><a class="reference internal" href="min_style.html#min-style-quickmin-command">min_style quickmin command</a></li>
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||
<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>
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||
<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>
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<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>
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<li class="toctree-l2"><a class="reference internal" href="minimize.html">minimize command</a></li>
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||
<li class="toctree-l2"><a class="reference internal" href="molecule.html">molecule command</a></li>
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||
<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>
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||
<li class="toctree-l2"><a class="reference internal" href="newton.html">newton command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="next.html">next command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="package.html">package command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coeff.html">pair_coeff command</a></li>
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||
<li class="toctree-l2"><a class="reference internal" href="pair_modify.html">pair_modify command</a></li>
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||
<li class="toctree-l2"><a class="reference internal" href="pair_style.html">pair_style command</a></li>
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||
<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>
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||
<li class="toctree-l2"><a class="reference internal" href="plugin.html">plugin command</a></li>
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||
<li class="toctree-l2"><a class="reference internal" href="prd.html">prd command</a></li>
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||
<li class="toctree-l2"><a class="reference internal" href="print.html">print command</a></li>
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||
<li class="toctree-l2"><a class="reference internal" href="processors.html">processors command</a></li>
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||
<li class="toctree-l2"><a class="reference internal" href="python.html">python command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="quit.html">quit command</a></li>
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<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>
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||
<li class="toctree-l2"><a class="reference internal" href="replicate.html">replicate command</a></li>
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||
<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>
|
||
</li>
|
||
<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>
|
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<li class="toctree-l1"><a class="reference internal" href="fix_modify_atc_commands.html">fix_modify AtC commands</a></li>
|
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<li class="toctree-l1"><a class="reference internal" href="Bibliography.html">Bibliography</a></li>
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</ul>
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</div>
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</div>
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<li class="breadcrumb-item active">fix command</li>
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<a href="https://www.lammps.org"><img src="_static/lammps-logo.png" width="64" height="16" alt="LAMMPS Homepage"></a> | <a href="Commands_all.html">Commands</a>
|
||
</li>
|
||
</ul><div class="rst-breadcrumbs-buttons" role="navigation" aria-label="Sequential page navigation">
|
||
<a href="echo.html" class="btn btn-neutral float-left" title="echo command" accesskey="p"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
|
||
<a href="fix_modify.html" class="btn btn-neutral float-right" title="fix_modify command" accesskey="n">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
|
||
</div>
|
||
<hr/>
|
||
</div>
|
||
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
||
<div itemprop="articleBody">
|
||
|
||
<p><span class="math notranslate nohighlight">\(\renewcommand{\AA}{\text{Å}}\)</span></p>
|
||
<section id="fix-command">
|
||
<span id="index-0"></span><h1>fix command<a class="headerlink" href="#fix-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">fix </span><span class="nv nv-Identifier">ID</span><span class="w"> </span><span class="nv nv-Identifier">group-ID</span><span class="w"> </span><span class="n">style</span><span class="w"> </span><span class="n">args</span>
|
||
</pre></div>
|
||
</div>
|
||
<ul class="simple">
|
||
<li><p>ID = user-assigned name for the fix</p></li>
|
||
<li><p>group-ID = ID of the group of atoms to apply the fix to</p></li>
|
||
<li><p>style = one of a long list of possible style names (see below)</p></li>
|
||
<li><p>args = arguments used by a particular style</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">fix </span><span class="nv nv-Identifier">1</span><span class="w"> </span><span class="nv nv-Identifier">all</span><span class="w"> </span><span class="n">nve</span>
|
||
<span class="k">fix </span><span class="nv nv-Identifier">3</span><span class="w"> </span><span class="nv nv-Identifier">all</span><span class="w"> </span><span class="n">nvt</span><span class="w"> </span><span class="n">temp</span><span class="w"> </span><span class="m">300.0</span><span class="w"> </span><span class="m">300.0</span><span class="w"> </span><span class="m">0.01</span>
|
||
<span class="k">fix </span><span class="nv nv-Identifier">mine</span><span class="w"> </span><span class="nv nv-Identifier">top</span><span class="w"> </span><span class="n">setforce</span><span class="w"> </span><span class="m">0.0</span><span class="w"> </span><span class="n">NULL</span><span class="w"> </span><span class="m">0.0</span>
|
||
</pre></div>
|
||
</div>
|
||
</section>
|
||
<section id="description">
|
||
<h2>Description<a class="headerlink" href="#description" title="Link to this heading"></a></h2>
|
||
<p>Set a fix that will be applied to a group of atoms. In LAMMPS, a
|
||
“fix” 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 hundreds of fixes
|
||
defined in LAMMPS and new ones can be added; see the
|
||
<a class="reference internal" href="Modify.html"><span class="doc">Modify</span></a> page for details.</p>
|
||
<p>Fixes perform their operations at different stages of the timestep.
|
||
If two 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="admonition-title">Note</p>
|
||
<p>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 “fix nvt” 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 “unfix” 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 page for individual fixes for details.</p>
|
||
<p>Some fixes store an internal “state” 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 and store any of four <em>styles</em> of quantities:
|
||
global, per-atom, local, or per-grid.</p>
|
||
<p>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 original coordinates of each atom at
|
||
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 atom, e.g. values
|
||
for each bond. Per-grid quantities are calculated on a regular 2d or
|
||
3d grid which overlays a 2d or 3d simulation domain. The grid points
|
||
and the data they store are distributed across processors; each
|
||
processor owns the grid points which fall within its subdomain.</p>
|
||
<p>As a general rule of thumb, fixes that produce per-atom quantities
|
||
have the word “atom” at the end of their style, e.g. <em>ave/atom</em>.
|
||
Fixes that produce local quantities have the word “local” at the end
|
||
of their style, e.g. <em>store/local</em>. Fixes that produce per-grid
|
||
quantities have the word “grid” at the end of their style,
|
||
e.g. <em>ave/grid</em>.</p>
|
||
<p>Global, per-atom, local, and per-grid quantities can also be of three
|
||
<em>kinds</em>: a single scalar value (global only), a vector of values, or a
|
||
2d array of values. For per-atom, local, and per-grid quantities, a
|
||
“vector” means a single value for each atom, each local entity
|
||
(e.g. bond), or grid cell. Likewise an “array”, means multiple values
|
||
for each atom, each local entity, or each grid cell.</p>
|
||
<p>Note that a single fix can produce any combination of global,
|
||
per-atom, local, or per-grid values. Likewise it can produce any
|
||
combination of scalar, vector, or array output for each style. The
|
||
exception is that for per-atom, local, and per-grid output, either a
|
||
vector or array can be produced, but not both. The doc page for each
|
||
fix explains the values it produces, if any.</p>
|
||
<p>When a fix output is accessed by another input script command it is
|
||
referenced via the following bracket notation, where ID is the ID of
|
||
the fix:</p>
|
||
<table class="docutils align-default">
|
||
<tbody>
|
||
<tr class="row-odd"><td><p>f_ID</p></td>
|
||
<td><p>entire scalar, vector, or array</p></td>
|
||
</tr>
|
||
<tr class="row-even"><td><p>f_ID[I]</p></td>
|
||
<td><p>one element of vector, one column of array</p></td>
|
||
</tr>
|
||
<tr class="row-odd"><td><p>f_ID[I][J]</p></td>
|
||
<td><p>one element of array</p></td>
|
||
</tr>
|
||
</tbody>
|
||
</table>
|
||
<p>In other words, using one bracket reduces the dimension of the
|
||
quantity once (vector <span class="math notranslate nohighlight">\(\to\)</span> scalar, array <span class="math notranslate nohighlight">\(\to\)</span> vector).
|
||
Using two brackets reduces the dimension twice (array <span class="math notranslate nohighlight">\(\to\)</span>
|
||
scalar). Thus, for example, a command that uses global scalar fix
|
||
values as input can also process elements of a vector or array.
|
||
Depending on the command, this can either be done directly using the
|
||
syntax in the table, or by first defining a <a class="reference internal" href="variable.html"><span class="doc">variable</span></a>
|
||
of the appropriate style to store the quantity, then using the
|
||
variable as an input to the command.</p>
|
||
<p>Note that commands and <a class="reference internal" href="variable.html"><span class="doc">variables</span></a> which take fix
|
||
outputs as input typically do not allow for all styles and kinds of
|
||
data (e.g., a command may require global but not per-atom values, or
|
||
it may require a vector of values, not a scalar). This means there is
|
||
typically no ambiguity about referring to a fix output as c_ID even if
|
||
it produces, for example, both a scalar and vector. The doc pages for
|
||
various commands explain the details, including how any ambiguities
|
||
are resolved.</p>
|
||
<hr class="docutils" />
|
||
<p>In LAMMPS, the values generated by a fix can be used in several ways:</p>
|
||
<ul class="simple">
|
||
<li><p>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.
|
||
Alternatively, the values can be referenced in an
|
||
<a class="reference internal" href="variable.html"><span class="doc">equal-style variable</span></a> command.</p></li>
|
||
<li><p>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. Alternatively, per-atom values can be referenced in an
|
||
<a class="reference internal" href="variable.html"><span class="doc">atom-style variable</span></a>.</p></li>
|
||
<li><p>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.
|
||
They can also be output by the <a class="reference internal" href="dump.html"><span class="doc">dump local</span></a> command.</p></li>
|
||
</ul>
|
||
<p>See the <a class="reference internal" href="Howto_output.html"><span class="doc">Howto output</span></a> page 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
|
||
“intensive” or “extensive” 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
|
||
“thermo_modify norm” 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 page for individual fix styles
|
||
for further info.</p>
|
||
<hr class="docutils" />
|
||
<p>Each fix style has its own page that describes its arguments and
|
||
what it does, as listed below. Here is an alphabetical list of fix
|
||
styles available in LAMMPS. They are also listed in more compact form
|
||
on the <a class="reference internal" href="Commands_fix.html"><span class="doc">Commands fix</span></a> doc page.</p>
|
||
<p>There are also additional accelerated fix 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_fix.html"><span class="doc">Commands fix</span></a> doc
|
||
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="fix_accelerate_cos.html"><span class="doc">accelerate/cos</span></a> - apply cosine-shaped acceleration to atoms</p></li>
|
||
<li><p><a class="reference internal" href="fix_acks2_reaxff.html"><span class="doc">acks2/reaxff</span></a> - apply ACKS2 charge equilibration</p></li>
|
||
<li><p><a class="reference internal" href="fix_adapt.html"><span class="doc">adapt</span></a> - change a simulation parameter over time</p></li>
|
||
<li><p><a class="reference internal" href="fix_adapt_fep.html"><span class="doc">adapt/fep</span></a> - enhanced version of fix adapt</p></li>
|
||
<li><p><a class="reference internal" href="fix_addforce.html"><span class="doc">addforce</span></a> - add a force to each atom</p></li>
|
||
<li><p><a class="reference internal" href="fix_add_heat.html"><span class="doc">add/heat</span></a> - add a heat flux to each atom</p></li>
|
||
<li><p><a class="reference internal" href="fix_addtorque.html"><span class="doc">addtorque</span></a> - add a torque to a group of atoms</p></li>
|
||
<li><p><a class="reference internal" href="fix_alchemy.html"><span class="doc">alchemy</span></a> - perform an “alchemical transformation” between two partitions</p></li>
|
||
<li><p><a class="reference internal" href="fix_amoeba_bitorsion.html"><span class="doc">amoeba/bitorsion</span></a> - torsion/torsion terms in AMOEBA force field</p></li>
|
||
<li><p><a class="reference internal" href="fix_amoeba_pitorsion.html"><span class="doc">amoeba/pitorsion</span></a> - 6-body terms in AMOEBA force field</p></li>
|
||
<li><p><a class="reference internal" href="fix_append_atoms.html"><span class="doc">append/atoms</span></a> - append atoms to a running simulation</p></li>
|
||
<li><p><a class="reference internal" href="fix_atc.html"><span class="doc">atc</span></a> - initiates a coupled MD/FE simulation</p></li>
|
||
<li><p><a class="reference internal" href="fix_atom_swap.html"><span class="doc">atom/swap</span></a> - Monte Carlo atom type swapping</p></li>
|
||
<li><p><a class="reference internal" href="fix_ave_atom.html"><span class="doc">ave/atom</span></a> - compute per-atom time-averaged quantities</p></li>
|
||
<li><p><a class="reference internal" href="fix_ave_chunk.html"><span class="doc">ave/chunk</span></a> - compute per-chunk time-averaged quantities</p></li>
|
||
<li><p><a class="reference internal" href="fix_ave_correlate.html"><span class="doc">ave/correlate</span></a> - compute/output time correlations</p></li>
|
||
<li><p><a class="reference internal" href="fix_ave_correlate_long.html"><span class="doc">ave/correlate/long</span></a> - alternative to <a class="reference internal" href="fix_ave_correlate.html"><span class="doc">ave/correlate</span></a> that allows efficient calculation over long time windows</p></li>
|
||
<li><p><a class="reference internal" href="fix_ave_grid.html"><span class="doc">ave/grid</span></a> - compute per-grid time-averaged quantities</p></li>
|
||
<li><p><a class="reference internal" href="fix_ave_histo.html"><span class="doc">ave/histo</span></a> - compute/output time-averaged histograms</p></li>
|
||
<li><p><a class="reference internal" href="fix_ave_histo.html"><span class="doc">ave/histo/weight</span></a> - weighted version of fix ave/histo</p></li>
|
||
<li><p><a class="reference internal" href="fix_ave_time.html"><span class="doc">ave/time</span></a> - compute/output global time-averaged quantities</p></li>
|
||
<li><p><a class="reference internal" href="fix_aveforce.html"><span class="doc">aveforce</span></a> - add an averaged force to each atom</p></li>
|
||
<li><p><a class="reference internal" href="fix_balance.html"><span class="doc">balance</span></a> - perform dynamic load-balancing</p></li>
|
||
<li><p><a class="reference internal" href="fix_brownian.html"><span class="doc">brownian</span></a> - overdamped translational brownian motion</p></li>
|
||
<li><p><a class="reference internal" href="fix_brownian.html"><span class="doc">brownian/asphere</span></a> - overdamped translational and rotational brownian motion for ellipsoids</p></li>
|
||
<li><p><a class="reference internal" href="fix_brownian.html"><span class="doc">brownian/sphere</span></a> - overdamped translational and rotational brownian motion for spheres</p></li>
|
||
<li><p><a class="reference internal" href="fix_bocs.html"><span class="doc">bocs</span></a> - NPT style time integration with pressure correction</p></li>
|
||
<li><p><a class="reference internal" href="fix_bond_break.html"><span class="doc">bond/break</span></a> - break bonds on the fly</p></li>
|
||
<li><p><a class="reference internal" href="fix_bond_create.html"><span class="doc">bond/create</span></a> - create bonds on the fly</p></li>
|
||
<li><p><a class="reference internal" href="fix_bond_create.html"><span class="doc">bond/create/angle</span></a> - create bonds on the fly with angle constraints</p></li>
|
||
<li><p><a class="reference internal" href="fix_bond_react.html"><span class="doc">bond/react</span></a> - apply topology changes to model reactions</p></li>
|
||
<li><p><a class="reference internal" href="fix_bond_swap.html"><span class="doc">bond/swap</span></a> - Monte Carlo bond swapping</p></li>
|
||
<li><p><a class="reference internal" href="fix_box_relax.html"><span class="doc">box/relax</span></a> - relax box size during energy minimization</p></li>
|
||
<li><p><a class="reference internal" href="fix_charge_regulation.html"><span class="doc">charge/regulation</span></a> - Monte Carlo sampling of charge regulation</p></li>
|
||
<li><p><a class="reference internal" href="fix_cmap.html"><span class="doc">cmap</span></a> - CMAP torsion/torsion terms in CHARMM force field</p></li>
|
||
<li><p><a class="reference internal" href="fix_colvars.html"><span class="doc">colvars</span></a> - interface to the collective variables “Colvars” library</p></li>
|
||
<li><p><a class="reference internal" href="fix_controller.html"><span class="doc">controller</span></a> - apply control loop feedback mechanism</p></li>
|
||
<li><p><a class="reference internal" href="fix_damping_cundall.html"><span class="doc">damping/cundall</span></a> - Cundall non-viscous damping for granular simulations</p></li>
|
||
<li><p><a class="reference internal" href="fix_deform.html"><span class="doc">deform</span></a> - change the simulation box size/shape</p></li>
|
||
<li><p><a class="reference internal" href="fix_deform_pressure.html"><span class="doc">deform/pressure</span></a> - change the simulation box size/shape with additional loading conditions</p></li>
|
||
<li><p><a class="reference internal" href="fix_deposit.html"><span class="doc">deposit</span></a> - add new atoms above a surface</p></li>
|
||
<li><p><a class="reference internal" href="fix_dpd_energy.html"><span class="doc">dpd/energy</span></a> - constant energy dissipative particle dynamics</p></li>
|
||
<li><p><a class="reference internal" href="fix_drag.html"><span class="doc">drag</span></a> - drag atoms towards a defined coordinate</p></li>
|
||
<li><p><a class="reference internal" href="fix_drude.html"><span class="doc">drude</span></a> - part of Drude oscillator polarization model</p></li>
|
||
<li><p><a class="reference internal" href="fix_drude_transform.html"><span class="doc">drude/transform/direct</span></a> - part of Drude oscillator polarization model</p></li>
|
||
<li><p><a class="reference internal" href="fix_drude_transform.html"><span class="doc">drude/transform/inverse</span></a> - part of Drude oscillator polarization model</p></li>
|
||
<li><p><a class="reference internal" href="fix_dt_reset.html"><span class="doc">dt/reset</span></a> - reset the timestep based on velocity, forces</p></li>
|
||
<li><p><a class="reference internal" href="fix_dpd_source.html"><span class="doc">edpd/source</span></a> - add heat source to eDPD simulations</p></li>
|
||
<li><p><a class="reference internal" href="fix_efield.html"><span class="doc">efield</span></a> - impose electric field on system</p></li>
|
||
<li><p><a class="reference internal" href="fix_efield.html"><span class="doc">efield/tip4p</span></a> - impose electric field on system with TIP4P molecules</p></li>
|
||
<li><p><a class="reference internal" href="fix_ehex.html"><span class="doc">ehex</span></a> - enhanced heat exchange algorithm</p></li>
|
||
<li><p><a class="reference internal" href="fix_electrode.html"><span class="doc">electrode/conp</span></a> - impose electric potential</p></li>
|
||
<li><p><a class="reference internal" href="fix_electrode.html"><span class="doc">electrode/conq</span></a> - impose total electric charge</p></li>
|
||
<li><p><a class="reference internal" href="fix_electrode.html"><span class="doc">electrode/thermo</span></a> - apply thermo-potentiostat</p></li>
|
||
<li><p><a class="reference internal" href="fix_electron_stopping.html"><span class="doc">electron/stopping</span></a> - electronic stopping power as a friction force</p></li>
|
||
<li><p><a class="reference internal" href="fix_electron_stopping.html"><span class="doc">electron/stopping/fit</span></a> - electronic stopping power as a friction force</p></li>
|
||
<li><p><a class="reference internal" href="fix_enforce2d.html"><span class="doc">enforce2d</span></a> - zero out <em>z</em>-dimension velocity and force</p></li>
|
||
<li><p><a class="reference internal" href="fix_eos_cv.html"><span class="doc">eos/cv</span></a> - applies a mesoparticle equation of state to relate the particle internal energy to the particle internal temperature</p></li>
|
||
<li><p><a class="reference internal" href="fix_eos_table.html"><span class="doc">eos/table</span></a> - applies a tabulated mesoparticle equation of state to relate the particle internal energy to the particle internal temperature</p></li>
|
||
<li><p><a class="reference internal" href="fix_eos_table_rx.html"><span class="doc">eos/table/rx</span></a> - applies a tabulated mesoparticle equation of state to relate the concentration-dependent particle internal energy to the particle internal temperature</p></li>
|
||
<li><p><a class="reference internal" href="fix_evaporate.html"><span class="doc">evaporate</span></a> - remove atoms from simulation periodically</p></li>
|
||
<li><p><a class="reference internal" href="fix_external.html"><span class="doc">external</span></a> - callback to an external driver program</p></li>
|
||
<li><p><a class="reference internal" href="fix_ffl.html"><span class="doc">ffl</span></a> - apply a Fast-Forward Langevin equation thermostat</p></li>
|
||
<li><p><a class="reference internal" href="fix_filter_corotate.html"><span class="doc">filter/corotate</span></a> - implement corotation filter to allow larger timesteps with r-RESPA</p></li>
|
||
<li><p><a class="reference internal" href="fix_flow_gauss.html"><span class="doc">flow/gauss</span></a> - Gaussian dynamics for constant mass flux</p></li>
|
||
<li><p><a class="reference internal" href="fix_freeze.html"><span class="doc">freeze</span></a> - freeze atoms in a granular simulation</p></li>
|
||
<li><p><a class="reference internal" href="fix_gcmc.html"><span class="doc">gcmc</span></a> - grand canonical insertions/deletions</p></li>
|
||
<li><p><a class="reference internal" href="fix_gld.html"><span class="doc">gld</span></a> - generalized Langevin dynamics integrator</p></li>
|
||
<li><p><a class="reference internal" href="fix_gle.html"><span class="doc">gle</span></a> - generalized Langevin equation thermostat</p></li>
|
||
<li><p><a class="reference internal" href="fix_gravity.html"><span class="doc">gravity</span></a> - add gravity to atoms in a granular simulation</p></li>
|
||
<li><p><a class="reference internal" href="fix_grem.html"><span class="doc">grem</span></a> - implements the generalized replica exchange method</p></li>
|
||
<li><p><a class="reference internal" href="fix_halt.html"><span class="doc">halt</span></a> - terminate a dynamics run or minimization</p></li>
|
||
<li><p><a class="reference internal" href="fix_heat.html"><span class="doc">heat</span></a> - add/subtract momentum-conserving heat</p></li>
|
||
<li><p><a class="reference internal" href="fix_heat_flow.html"><span class="doc">heat/flow</span></a> - plain time integration of heat flow with per-atom temperature updates</p></li>
|
||
<li><p><a class="reference internal" href="fix_hyper_global.html"><span class="doc">hyper/global</span></a> - global hyperdynamics</p></li>
|
||
<li><p><a class="reference internal" href="fix_hyper_local.html"><span class="doc">hyper/local</span></a> - local hyperdynamics</p></li>
|
||
<li><p><a class="reference internal" href="fix_imd.html"><span class="doc">imd</span></a> - implements the “Interactive MD” (IMD) protocol</p></li>
|
||
<li><p><a class="reference internal" href="fix_indent.html"><span class="doc">indent</span></a> - impose force due to an indenter</p></li>
|
||
<li><p><a class="reference internal" href="fix_ipi.html"><span class="doc">ipi</span></a> - enable LAMMPS to run as a client for i-PI path-integral simulations</p></li>
|
||
<li><p><a class="reference internal" href="fix_langevin.html"><span class="doc">langevin</span></a> - Langevin temperature control</p></li>
|
||
<li><p><a class="reference internal" href="fix_langevin_drude.html"><span class="doc">langevin/drude</span></a> - Langevin temperature control of Drude oscillators</p></li>
|
||
<li><p><a class="reference internal" href="fix_langevin_eff.html"><span class="doc">langevin/eff</span></a> - Langevin temperature control for the electron force field model</p></li>
|
||
<li><p><a class="reference internal" href="fix_langevin_spin.html"><span class="doc">langevin/spin</span></a> - Langevin temperature control for a spin or spin-lattice system</p></li>
|
||
<li><p><a class="reference internal" href="fix_lb_fluid.html"><span class="doc">lb/fluid</span></a> - lattice-Boltzmann fluid on a uniform mesh</p></li>
|
||
<li><p><a class="reference internal" href="fix_lb_momentum.html"><span class="doc">lb/momentum</span></a> - <a class="reference internal" href="fix_momentum.html"><span class="doc">fix momentum</span></a> replacement for use with a lattice-Boltzmann fluid</p></li>
|
||
<li><p><a class="reference internal" href="fix_lb_viscous.html"><span class="doc">lb/viscous</span></a> - <a class="reference internal" href="fix_viscous.html"><span class="doc">fix viscous</span></a> replacement for use with a lattice-Boltzmann fluid</p></li>
|
||
<li><p><a class="reference internal" href="fix_lineforce.html"><span class="doc">lineforce</span></a> - constrain atoms to move in a line</p></li>
|
||
<li><p><a class="reference internal" href="fix_manifoldforce.html"><span class="doc">manifoldforce</span></a> - restrain atoms to a manifold during minimization</p></li>
|
||
<li><p><a class="reference internal" href="fix_mdi_qm.html"><span class="doc">mdi/qm</span></a> - LAMMPS operates as a client for a quantum code via the MolSSI Driver Interface (MDI)</p></li>
|
||
<li><p><a class="reference internal" href="fix_mdi_qmmm.html"><span class="doc">mdi/qmmm</span></a> - LAMMPS operates as client for QM/MM simulation with a quantum code via the MolSSI Driver Interface (MDI)</p></li>
|
||
<li><p><a class="reference internal" href="fix_meso_move.html"><span class="doc">meso/move</span></a> - move mesoscopic SPH/SDPD particles in a prescribed fashion</p></li>
|
||
<li><p><a class="reference internal" href="fix_mol_swap.html"><span class="doc">mol/swap</span></a> - Monte Carlo atom type swapping with a molecule</p></li>
|
||
<li><p><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</p></li>
|
||
<li><p><a class="reference internal" href="fix_momentum.html"><span class="doc">momentum/chunk</span></a> - zero the linear and/or angular momentum of a chunk of atoms</p></li>
|
||
<li><p><a class="reference internal" href="fix_move.html"><span class="doc">move</span></a> - move atoms in a prescribed fashion</p></li>
|
||
<li><p><a class="reference internal" href="fix_msst.html"><span class="doc">msst</span></a> - multi-scale shock technique (MSST) integration</p></li>
|
||
<li><p><a class="reference internal" href="fix_mvv_dpd.html"><span class="doc">mvv/dpd</span></a> - DPD using the modified velocity-Verlet integration algorithm</p></li>
|
||
<li><p><a class="reference internal" href="fix_mvv_dpd.html"><span class="doc">mvv/edpd</span></a> - constant energy DPD using the modified velocity-Verlet algorithm</p></li>
|
||
<li><p><a class="reference internal" href="fix_mvv_dpd.html"><span class="doc">mvv/tdpd</span></a> - constant temperature DPD using the modified velocity-Verlet algorithm</p></li>
|
||
<li><p><a class="reference internal" href="fix_neb.html"><span class="doc">neb</span></a> - nudged elastic band (NEB) spring forces</p></li>
|
||
<li><p><a class="reference internal" href="fix_neb_spin.html"><span class="doc">neb/spin</span></a> - nudged elastic band (NEB) spring forces for spins</p></li>
|
||
<li><p><a class="reference internal" href="fix_nonaffine_displacement.html"><span class="doc">nonaffine/displacement</span></a> - calculate nonaffine displacement of atoms</p></li>
|
||
<li><p><a class="reference internal" href="fix_nh.html"><span class="doc">nph</span></a> - constant NPH time integration via Nose/Hoover</p></li>
|
||
<li><p><a class="reference internal" href="fix_nph_asphere.html"><span class="doc">nph/asphere</span></a> - NPH for aspherical particles</p></li>
|
||
<li><p><a class="reference internal" href="fix_nph_body.html"><span class="doc">nph/body</span></a> - NPH for body particles</p></li>
|
||
<li><p><a class="reference internal" href="fix_nh_eff.html"><span class="doc">nph/eff</span></a> - NPH for nuclei and electrons in the electron force field model</p></li>
|
||
<li><p><a class="reference internal" href="fix_nph_sphere.html"><span class="doc">nph/sphere</span></a> - NPH for spherical particles</p></li>
|
||
<li><p><a class="reference internal" href="fix_nphug.html"><span class="doc">nphug</span></a> - constant-stress Hugoniostat integration</p></li>
|
||
<li><p><a class="reference internal" href="fix_nh.html"><span class="doc">npt</span></a> - constant NPT time integration via Nose/Hoover</p></li>
|
||
<li><p><a class="reference internal" href="fix_npt_asphere.html"><span class="doc">npt/asphere</span></a> - NPT for aspherical particles</p></li>
|
||
<li><p><a class="reference internal" href="fix_npt_body.html"><span class="doc">npt/body</span></a> - NPT for body particles</p></li>
|
||
<li><p><a class="reference internal" href="fix_npt_cauchy.html"><span class="doc">npt/cauchy</span></a> - NPT with Cauchy stress</p></li>
|
||
<li><p><a class="reference internal" href="fix_nh_eff.html"><span class="doc">npt/eff</span></a> - NPT for nuclei and electrons in the electron force field model</p></li>
|
||
<li><p><a class="reference internal" href="fix_npt_sphere.html"><span class="doc">npt/sphere</span></a> - NPT for spherical particles</p></li>
|
||
<li><p><a class="reference internal" href="fix_nh_uef.html"><span class="doc">npt/uef</span></a> - NPT style time integration with diagonal flow</p></li>
|
||
<li><p><a class="reference internal" href="fix_numdiff.html"><span class="doc">numdiff</span></a> - numerically approximate atomic forces using finite energy differences</p></li>
|
||
<li><p><a class="reference internal" href="fix_numdiff_virial.html"><span class="doc">numdiff/virial</span></a> - numerically approximate virial stress tensor using finite energy differences</p></li>
|
||
<li><p><a class="reference internal" href="fix_nve.html"><span class="doc">nve</span></a> - constant NVE time integration</p></li>
|
||
<li><p><a class="reference internal" href="fix_nve_asphere.html"><span class="doc">nve/asphere</span></a> - NVE for aspherical particles</p></li>
|
||
<li><p><a class="reference internal" href="fix_nve_asphere_noforce.html"><span class="doc">nve/asphere/noforce</span></a> - NVE for aspherical particles without forces</p></li>
|
||
<li><p><a class="reference internal" href="fix_nve_awpmd.html"><span class="doc">nve/awpmd</span></a> - NVE for the Antisymmetrized Wave Packet Molecular Dynamics model</p></li>
|
||
<li><p><a class="reference internal" href="fix_nve_body.html"><span class="doc">nve/body</span></a> - NVE for body particles</p></li>
|
||
<li><p><a class="reference internal" href="fix_nve_dot.html"><span class="doc">nve/dot</span></a> - rigid body constant energy time integrator for coarse grain models</p></li>
|
||
<li><p><a class="reference internal" href="fix_nve_dotc_langevin.html"><span class="doc">nve/dotc/langevin</span></a> - Langevin style rigid body time integrator for coarse grain models</p></li>
|
||
<li><p><a class="reference internal" href="fix_nve_eff.html"><span class="doc">nve/eff</span></a> - NVE for nuclei and electrons in the electron force field model</p></li>
|
||
<li><p><a class="reference internal" href="fix_nve_limit.html"><span class="doc">nve/limit</span></a> - NVE with limited step length</p></li>
|
||
<li><p><a class="reference internal" href="fix_nve_line.html"><span class="doc">nve/line</span></a> - NVE for line segments</p></li>
|
||
<li><p><a class="reference internal" href="fix_nve_manifold_rattle.html"><span class="doc">nve/manifold/rattle</span></a> - NVE time integration for atoms constrained to a curved surface (manifold)</p></li>
|
||
<li><p><a class="reference internal" href="fix_nve_noforce.html"><span class="doc">nve/noforce</span></a> - NVE without forces (update positions only)</p></li>
|
||
<li><p><a class="reference internal" href="fix_nve_sphere.html"><span class="doc">nve/sphere</span></a> - NVE for spherical particles</p></li>
|
||
<li><p><a class="reference internal" href="fix_nve_bpm_sphere.html"><span class="doc">nve/bpm/sphere</span></a> - NVE for spherical particles used in the BPM package</p></li>
|
||
<li><p><a class="reference internal" href="fix_nve_spin.html"><span class="doc">nve/spin</span></a> - NVE for a spin or spin-lattice system</p></li>
|
||
<li><p><a class="reference internal" href="fix_nve_tri.html"><span class="doc">nve/tri</span></a> - NVE for triangles</p></li>
|
||
<li><p><a class="reference internal" href="fix_nvk.html"><span class="doc">nvk</span></a> - constant kinetic energy time integration</p></li>
|
||
<li><p><a class="reference internal" href="fix_nh.html"><span class="doc">nvt</span></a> - NVT time integration via Nose/Hoover</p></li>
|
||
<li><p><a class="reference internal" href="fix_nvt_asphere.html"><span class="doc">nvt/asphere</span></a> - NVT for aspherical particles</p></li>
|
||
<li><p><a class="reference internal" href="fix_nvt_body.html"><span class="doc">nvt/body</span></a> - NVT for body particles</p></li>
|
||
<li><p><a class="reference internal" href="fix_nh_eff.html"><span class="doc">nvt/eff</span></a> - NVE for nuclei and electrons in the electron force field model</p></li>
|
||
<li><p><a class="reference internal" href="fix_nvt_manifold_rattle.html"><span class="doc">nvt/manifold/rattle</span></a> - NVT time integration for atoms constrained to a curved surface (manifold)</p></li>
|
||
<li><p><a class="reference internal" href="fix_nvt_sllod.html"><span class="doc">nvt/sllod</span></a> - NVT for NEMD with SLLOD equations</p></li>
|
||
<li><p><a class="reference internal" href="fix_nvt_sllod_eff.html"><span class="doc">nvt/sllod/eff</span></a> - NVT for NEMD with SLLOD equations for the electron force field model</p></li>
|
||
<li><p><a class="reference internal" href="fix_nvt_sphere.html"><span class="doc">nvt/sphere</span></a> - NVT for spherical particles</p></li>
|
||
<li><p><a class="reference internal" href="fix_nh_uef.html"><span class="doc">nvt/uef</span></a> - NVT style time integration with diagonal flow</p></li>
|
||
<li><p><a class="reference internal" href="fix_oneway.html"><span class="doc">oneway</span></a> - constrain particles on move in one direction</p></li>
|
||
<li><p><a class="reference internal" href="fix_orient.html"><span class="doc">orient/bcc</span></a> - add grain boundary migration force for BCC</p></li>
|
||
<li><p><a class="reference internal" href="fix_orient.html"><span class="doc">orient/fcc</span></a> - add grain boundary migration force for FCC</p></li>
|
||
<li><p><a class="reference internal" href="fix_orient_eco.html"><span class="doc">orient/eco</span></a> - add generalized grain boundary migration force</p></li>
|
||
<li><p><a class="reference internal" href="fix_pafi.html"><span class="doc">pafi</span></a> - constrained force averages on hyper-planes to compute free energies (PAFI)</p></li>
|
||
<li><p><a class="reference internal" href="fix_pair.html"><span class="doc">pair</span></a> - access per-atom info from pair styles</p></li>
|
||
<li><p><a class="reference internal" href="fix_phonon.html"><span class="doc">phonon</span></a> - calculate dynamical matrix from MD simulations</p></li>
|
||
<li><p><a class="reference internal" href="fix_pimd.html"><span class="doc">pimd/langevin</span></a> - Feynman path-integral molecular dynamics with stochastic thermostat</p></li>
|
||
<li><p><a class="reference internal" href="fix_pimd.html"><span class="doc">pimd/nvt</span></a> - Feynman path-integral molecular dynamics with Nose-Hoover thermostat</p></li>
|
||
<li><p><a class="reference internal" href="fix_pimdb.html"><span class="doc">pimdb/langevin</span></a> - Bosonic Feynman path-integral molecular dynamics for with stochastic thermostat</p></li>
|
||
<li><p><a class="reference internal" href="fix_pimdb.html"><span class="doc">pimdb/nvt</span></a> - Bosonic Feynman path-integral molecular dynamics with Nose-Hoover thermostat</p></li>
|
||
<li><p><a class="reference internal" href="fix_planeforce.html"><span class="doc">planeforce</span></a> - constrain atoms to move in a plane</p></li>
|
||
<li><p><a class="reference internal" href="fix_plumed.html"><span class="doc">plumed</span></a> - wrapper on PLUMED free energy library</p></li>
|
||
<li><p><a class="reference internal" href="fix_poems.html"><span class="doc">poems</span></a> - constrain clusters of atoms to move as coupled rigid bodies</p></li>
|
||
<li><p><a class="reference internal" href="fix_polarize.html"><span class="doc">polarize/bem/gmres</span></a> - compute induced charges at the interface between impermeable media with different dielectric constants with generalized minimum residual (GMRES)</p></li>
|
||
<li><p><a class="reference internal" href="fix_polarize.html"><span class="doc">polarize/bem/icc</span></a> - compute induced charges at the interface between impermeable media with different dielectric constants with the successive over-relaxation algorithm</p></li>
|
||
<li><p><a class="reference internal" href="fix_polarize.html"><span class="doc">polarize/functional</span></a> - compute induced charges at the interface between impermeable media with different dielectric constants with the energy variational approach</p></li>
|
||
<li><p><a class="reference internal" href="fix_pour.html"><span class="doc">pour</span></a> - pour new atoms/molecules into a granular simulation domain</p></li>
|
||
<li><p><a class="reference internal" href="fix_precession_spin.html"><span class="doc">precession/spin</span></a> - apply a precession torque to each magnetic spin</p></li>
|
||
<li><p><a class="reference internal" href="fix_press_berendsen.html"><span class="doc">press/berendsen</span></a> - pressure control by Berendsen barostat</p></li>
|
||
<li><p><a class="reference internal" href="fix_press_langevin.html"><span class="doc">press/langevin</span></a> - pressure control by Langevin barostat</p></li>
|
||
<li><p><a class="reference internal" href="fix_print.html"><span class="doc">print</span></a> - print text and variables during a simulation</p></li>
|
||
<li><p><a class="reference internal" href="fix_propel_self.html"><span class="doc">propel/self</span></a> - model self-propelled particles</p></li>
|
||
<li><p><a class="reference internal" href="fix_property_atom.html"><span class="doc">property/atom</span></a> - add customized per-atom values</p></li>
|
||
<li><p><a class="reference internal" href="fix_python_invoke.html"><span class="doc">python/invoke</span></a> - call a Python function during a simulation</p></li>
|
||
<li><p><a class="reference internal" href="fix_python_move.html"><span class="doc">python/move</span></a> - move particles using a Python function during a simulation run</p></li>
|
||
<li><p><a class="reference internal" href="fix_qbmsst.html"><span class="doc">qbmsst</span></a> - quantum bath multi-scale shock technique time integrator</p></li>
|
||
<li><p><a class="reference internal" href="fix_qeq_comb.html"><span class="doc">qeq/comb</span></a> - charge equilibration for COMB potential</p></li>
|
||
<li><p><a class="reference internal" href="fix_qeq.html"><span class="doc">qeq/ctip</span></a> - charge equilibration for CTIP potential</p></li>
|
||
<li><p><a class="reference internal" href="fix_qeq.html"><span class="doc">qeq/dynamic</span></a> - charge equilibration via dynamic method</p></li>
|
||
<li><p><a class="reference internal" href="fix_qeq.html"><span class="doc">qeq/fire</span></a> - charge equilibration via FIRE minimizer</p></li>
|
||
<li><p><a class="reference internal" href="fix_qeq.html"><span class="doc">qeq/point</span></a> - charge equilibration via point method</p></li>
|
||
<li><p><a class="reference internal" href="fix_qeq_reaxff.html"><span class="doc">qeq/reaxff</span></a> - charge equilibration for ReaxFF potential</p></li>
|
||
<li><p><a class="reference internal" href="fix_qeq.html"><span class="doc">qeq/shielded</span></a> - charge equilibration via shielded method</p></li>
|
||
<li><p><a class="reference internal" href="fix_qeq.html"><span class="doc">qeq/slater</span></a> - charge equilibration via Slater method</p></li>
|
||
<li><p><a class="reference internal" href="fix_qmmm.html"><span class="doc">qmmm</span></a> - functionality to enable a quantum mechanics/molecular mechanics coupling</p></li>
|
||
<li><p><a class="reference internal" href="fix_qtb.html"><span class="doc">qtb</span></a> - implement quantum thermal bath scheme</p></li>
|
||
<li><p><a class="reference internal" href="fix_qtpie_reaxff.html"><span class="doc">qtpie/reaxff</span></a> - apply QTPIE charge equilibration</p></li>
|
||
<li><p><a class="reference internal" href="fix_shake.html"><span class="doc">rattle</span></a> - RATTLE constraints on bonds and/or angles</p></li>
|
||
<li><p><a class="reference internal" href="fix_reaxff_bonds.html"><span class="doc">reaxff/bonds</span></a> - write out ReaxFF bond information</p></li>
|
||
<li><p><a class="reference internal" href="fix_reaxff_species.html"><span class="doc">reaxff/species</span></a> - write out ReaxFF molecule information</p></li>
|
||
<li><p><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</p></li>
|
||
<li><p><a class="reference internal" href="fix_restrain.html"><span class="doc">restrain</span></a> - constrain a bond, angle, dihedral</p></li>
|
||
<li><p><a class="reference internal" href="fix_rheo.html"><span class="doc">rheo</span></a> - integrator for the RHEO package</p></li>
|
||
<li><p><a class="reference internal" href="fix_rheo_thermal.html"><span class="doc">rheo/thermal</span></a> - thermal integrator for the RHEO package</p></li>
|
||
<li><p><a class="reference internal" href="fix_rheo_oxidation.html"><span class="doc">rheo/oxidation</span></a> - create oxidation bonds for the RHEO package</p></li>
|
||
<li><p><a class="reference internal" href="fix_rheo_pressure.html"><span class="doc">rheo/pressure</span></a> - pressure calculation for the RHEO package</p></li>
|
||
<li><p><a class="reference internal" href="fix_rheo_pressure.html"><span class="doc">rheo/viscosity</span></a> - viscosity calculation for the RHEO package</p></li>
|
||
<li><p><a class="reference internal" href="fix_rhok.html"><span class="doc">rhok</span></a> - add bias potential for long-range ordered systems</p></li>
|
||
<li><p><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</p></li>
|
||
<li><p><a class="reference internal" href="fix_rigid_meso.html"><span class="doc">rigid/meso</span></a> - constrain clusters of mesoscopic SPH/SDPD particles to move as a rigid body</p></li>
|
||
<li><p><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</p></li>
|
||
<li><p><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/nph/small</span></a> - constrain many small clusters of atoms to move as a rigid body with NPH integration</p></li>
|
||
<li><p><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</p></li>
|
||
<li><p><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/npt/small</span></a> - constrain many small clusters of atoms to move as a rigid body with NPT integration</p></li>
|
||
<li><p><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</p></li>
|
||
<li><p><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/nve/small</span></a> - constrain many small clusters of atoms to move as a rigid body with alternate NVE integration</p></li>
|
||
<li><p><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</p></li>
|
||
<li><p><a class="reference internal" href="fix_rigid.html"><span class="doc">rigid/nvt/small</span></a> - constrain many small clusters of atoms to move as a rigid body with NVT integration</p></li>
|
||
<li><p><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</p></li>
|
||
<li><p><a class="reference internal" href="fix_rx.html"><span class="doc">rx</span></a> - solve reaction kinetic ODEs for a defined reaction set</p></li>
|
||
<li><p><a class="reference internal" href="fix_saed_vtk.html"><span class="doc">saed/vtk</span></a> - time-average the intensities from <a class="reference internal" href="compute_saed.html"><span class="doc">compute saed</span></a></p></li>
|
||
<li><p><a class="reference internal" href="fix_setforce.html"><span class="doc">setforce</span></a> - set the force on each atom</p></li>
|
||
<li><p><a class="reference internal" href="fix_setforce.html"><span class="doc">setforce/spin</span></a> - set magnetic precession vectors on each atom</p></li>
|
||
<li><p><a class="reference internal" href="fix_sgcmc.html"><span class="doc">sgcmc</span></a> - fix for hybrid semi-grand canonical MD/MC simulations</p></li>
|
||
<li><p><a class="reference internal" href="fix_shake.html"><span class="doc">shake</span></a> - SHAKE constraints on bonds and/or angles</p></li>
|
||
<li><p><a class="reference internal" href="fix_shardlow.html"><span class="doc">shardlow</span></a> - integration of DPD equations of motion using the Shardlow splitting</p></li>
|
||
<li><p><a class="reference internal" href="fix_smd.html"><span class="doc">smd</span></a> - applied a steered MD force to a group</p></li>
|
||
<li><p><a class="reference internal" href="fix_smd_adjust_dt.html"><span class="doc">smd/adjust_dt</span></a> - calculate a new stable time increment for use with SMD integrators</p></li>
|
||
<li><p><a class="reference internal" href="fix_smd_integrate_tlsph.html"><span class="doc">smd/integrate_tlsph</span></a> - explicit time integration with total Lagrangian SPH pair style</p></li>
|
||
<li><p><a class="reference internal" href="fix_smd_integrate_ulsph.html"><span class="doc">smd/integrate_ulsph</span></a> - explicit time integration with updated Lagrangian SPH pair style</p></li>
|
||
<li><p><a class="reference internal" href="fix_smd_move_triangulated_surface.html"><span class="doc">smd/move_tri_surf</span></a> - update position and velocity near rigid surfaces using SPH integrators</p></li>
|
||
<li><p><a class="reference internal" href="fix_smd_setvel.html"><span class="doc">smd/setvel</span></a> - sets each velocity component, ignoring forces, for Smooth Mach Dynamics</p></li>
|
||
<li><p><a class="reference internal" href="fix_smd_wall_surface.html"><span class="doc">smd/wall_surface</span></a> - create a rigid wall with a triangulated surface for use in Smooth Mach Dynamics</p></li>
|
||
<li><p><a class="reference internal" href="fix_sph.html"><span class="doc">sph</span></a> - time integration for SPH/DPDE particles</p></li>
|
||
<li><p><a class="reference internal" href="fix_sph_stationary.html"><span class="doc">sph/stationary</span></a> - update energy and density but not position or velocity in Smooth Particle Hydrodynamics</p></li>
|
||
<li><p><a class="reference internal" href="fix_spring.html"><span class="doc">spring</span></a> - apply harmonic spring force to group of atoms</p></li>
|
||
<li><p><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</p></li>
|
||
<li><p><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</p></li>
|
||
<li><p><a class="reference internal" href="fix_spring_self.html"><span class="doc">spring/self</span></a> - spring from each atom to its origin</p></li>
|
||
<li><p><a class="reference internal" href="fix_srd.html"><span class="doc">srd</span></a> - stochastic rotation dynamics (SRD)</p></li>
|
||
<li><p><a class="reference internal" href="fix_store_force.html"><span class="doc">store/force</span></a> - store force on each atom</p></li>
|
||
<li><p><a class="reference internal" href="fix_store_state.html"><span class="doc">store/state</span></a> - store attributes for each atom</p></li>
|
||
<li><p><a class="reference internal" href="fix_dpd_source.html"><span class="doc">tdpd/source</span></a> - add external concentration source</p></li>
|
||
<li><p><a class="reference internal" href="fix_temp_berendsen.html"><span class="doc">temp/berendsen</span></a> - temperature control by Berendsen thermostat</p></li>
|
||
<li><p><a class="reference internal" href="fix_temp_csvr.html"><span class="doc">temp/csld</span></a> - canonical sampling thermostat with Langevin dynamics</p></li>
|
||
<li><p><a class="reference internal" href="fix_temp_csvr.html"><span class="doc">temp/csvr</span></a> - canonical sampling thermostat with Hamiltonian dynamics</p></li>
|
||
<li><p><a class="reference internal" href="fix_temp_rescale.html"><span class="doc">temp/rescale</span></a> - temperature control by velocity rescaling</p></li>
|
||
<li><p><a class="reference internal" href="fix_temp_rescale_eff.html"><span class="doc">temp/rescale/eff</span></a> - temperature control by velocity rescaling in the electron force field model</p></li>
|
||
<li><p><a class="reference internal" href="fix_tfmc.html"><span class="doc">tfmc</span></a> - perform force-bias Monte Carlo with time-stamped method</p></li>
|
||
<li><p><a class="reference internal" href="fix_tgnh_drude.html"><span class="doc">tgnvt/drude</span></a> - NVT time integration for Drude polarizable model via temperature-grouped Nose-Hoover</p></li>
|
||
<li><p><a class="reference internal" href="fix_tgnh_drude.html"><span class="doc">tgnpt/drude</span></a> - NPT time integration for Drude polarizable model via temperature-grouped Nose-Hoover</p></li>
|
||
<li><p><a class="reference internal" href="fix_thermal_conductivity.html"><span class="doc">thermal/conductivity</span></a> - Mueller-Plathe kinetic energy exchange for thermal conductivity calculation</p></li>
|
||
<li><p><a class="reference internal" href="fix_ti_spring.html"><span class="doc">ti/spring</span></a> - perform thermodynamic integration between a solid and an Einstein crystal</p></li>
|
||
<li><p><a class="reference internal" href="fix_tmd.html"><span class="doc">tmd</span></a> - guide a group of atoms to a new configuration</p></li>
|
||
<li><p><a class="reference internal" href="fix_ttm.html"><span class="doc">ttm</span></a> - two-temperature model for electronic/atomic coupling (replicated grid)</p></li>
|
||
<li><p><a class="reference internal" href="fix_ttm.html"><span class="doc">ttm/grid</span></a> - two-temperature model for electronic/atomic coupling (distributed grid)</p></li>
|
||
<li><p><a class="reference internal" href="fix_ttm.html"><span class="doc">ttm/mod</span></a> - enhanced two-temperature model with additional options</p></li>
|
||
<li><p><a class="reference internal" href="fix_tune_kspace.html"><span class="doc">tune/kspace</span></a> - auto-tune <span class="math notranslate nohighlight">\(k\)</span>-space parameters</p></li>
|
||
<li><p><a class="reference internal" href="fix_vector.html"><span class="doc">vector</span></a> - accumulate a global vector every <em>N</em> timesteps</p></li>
|
||
<li><p><a class="reference internal" href="fix_viscosity.html"><span class="doc">viscosity</span></a> - Mueller-Plathe momentum exchange for viscosity calculation</p></li>
|
||
<li><p><a class="reference internal" href="fix_viscous.html"><span class="doc">viscous</span></a> - viscous damping for granular simulations</p></li>
|
||
<li><p><a class="reference internal" href="fix_viscous_sphere.html"><span class="doc">viscous/sphere</span></a> - viscous damping on angular velocity for granular simulations</p></li>
|
||
<li><p><a class="reference internal" href="fix_wall_body_polygon.html"><span class="doc">wall/body/polygon</span></a> - time integration for body particles of style <a class="reference internal" href="Howto_body.html"><span class="doc">rounded/polygon</span></a></p></li>
|
||
<li><p><a class="reference internal" href="fix_wall_body_polyhedron.html"><span class="doc">wall/body/polyhedron</span></a> - time integration for body particles of style <a class="reference internal" href="Howto_body.html"><span class="doc">rounded/polyhedron</span></a></p></li>
|
||
<li><p><a class="reference internal" href="fix_wall.html"><span class="doc">wall/colloid</span></a> - Lennard-Jones wall interacting with finite-size particles</p></li>
|
||
<li><p><a class="reference internal" href="fix_wall_ees.html"><span class="doc">wall/ees</span></a> - wall for ellipsoidal particles</p></li>
|
||
<li><p><a class="reference internal" href="fix_wall_flow.html"><span class="doc">wall/flow</span></a> - flow boundary conditions</p></li>
|
||
<li><p><a class="reference internal" href="fix_wall_gran.html"><span class="doc">wall/gran</span></a> - frictional wall(s) for granular simulations</p></li>
|
||
<li><p><a class="reference internal" href="fix_wall_gran_region.html"><span class="doc">wall/gran/region</span></a> - <a class="reference internal" href="fix_wall_region.html"><span class="doc">fix wall/region</span></a> equivalent for use with granular particles</p></li>
|
||
<li><p><a class="reference internal" href="fix_wall.html"><span class="doc">wall/harmonic</span></a> - harmonic spring wall</p></li>
|
||
<li><p><a class="reference internal" href="fix_wall.html"><span class="doc">wall/lj1043</span></a> - Lennard-Jones 10–4–3 wall</p></li>
|
||
<li><p><a class="reference internal" href="fix_wall.html"><span class="doc">wall/lj126</span></a> - Lennard-Jones 12–6 wall</p></li>
|
||
<li><p><a class="reference internal" href="fix_wall.html"><span class="doc">wall/lj93</span></a> - Lennard-Jones 9–3 wall</p></li>
|
||
<li><p><a class="reference internal" href="fix_wall.html"><span class="doc">wall/lepton</span></a> - Custom Lepton expression wall</p></li>
|
||
<li><p><a class="reference internal" href="fix_wall.html"><span class="doc">wall/morse</span></a> - Morse potential wall</p></li>
|
||
<li><p><a class="reference internal" href="fix_wall_piston.html"><span class="doc">wall/piston</span></a> - moving reflective piston wall</p></li>
|
||
<li><p><a class="reference internal" href="fix_wall_reflect.html"><span class="doc">wall/reflect</span></a> - reflecting wall(s)</p></li>
|
||
<li><p><a class="reference internal" href="fix_wall_reflect_stochastic.html"><span class="doc">wall/reflect/stochastic</span></a> - reflecting wall(s) with finite temperature</p></li>
|
||
<li><p><a class="reference internal" href="fix_wall_region.html"><span class="doc">wall/region</span></a> - use region surface as wall</p></li>
|
||
<li><p><a class="reference internal" href="fix_wall_ees.html"><span class="doc">wall/region/ees</span></a> - use region surface as wall for ellipsoidal particles</p></li>
|
||
<li><p><a class="reference internal" href="fix_wall_srd.html"><span class="doc">wall/srd</span></a> - slip/no-slip wall for SRD particles</p></li>
|
||
<li><p><a class="reference internal" href="fix_wall.html"><span class="doc">wall/table</span></a> - Tabulated potential wall wall</p></li>
|
||
<li><p><a class="reference internal" href="fix_widom.html"><span class="doc">widom</span></a> - Widom insertions of atoms or molecules</p></li>
|
||
</ul>
|
||
</section>
|
||
<section id="restrictions">
|
||
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Link to this heading"></a></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="Build_package.html"><span class="doc">Build package</span></a> page for more info. The doc pages for
|
||
individual fixes 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="unfix.html"><span class="doc">unfix</span></a>, <a class="reference internal" href="fix_modify.html"><span class="doc">fix_modify</span></a></p>
|
||
</section>
|
||
<section id="default">
|
||
<h2>Default<a class="headerlink" href="#default" title="Link to this heading"></a></h2>
|
||
<p>none</p>
|
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