forked from lijiext/lammps
723 lines
48 KiB
HTML
723 lines
48 KiB
HTML
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<!DOCTYPE html>
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<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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<head>
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<meta name="viewport" content="width=device-width, initial-scale=1.0">
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<title>fix wall/lj93 command — LAMMPS documentation</title>
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<link rel="top" title="LAMMPS documentation" href="index.html"/>
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<link rel="up" title="Fixes" href="fixes.html"/>
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<link rel="next" title="fix wall/gran command" href="fix_wall_gran.html"/>
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<nav data-toggle="wy-nav-shift" class="wy-nav-side">
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<a href="Manual.html" class="icon icon-home"> LAMMPS
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<div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
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<p class="caption"><span class="caption-text">User Documentation</span></p>
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<ul>
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<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance & scalability</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying & extending LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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</ul>
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<p class="caption"><span class="caption-text">Index</span></p>
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<ul class="current">
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<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
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<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
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<li class="toctree-l1 current"><a class="reference internal" href="fixes.html">Fixes</a><ul class="current">
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<li class="toctree-l2"><a class="reference internal" href="fix_adapt.html">fix adapt command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_adapt_fep.html">fix adapt/fep command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_addforce.html">fix addforce command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_addtorque.html">fix addtorque command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_append_atoms.html">fix append/atoms command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_atc.html">fix atc command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_atom_swap.html">fix atom/swap command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ave_atom.html">fix ave/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ave_chunk.html">fix ave/chunk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ave_correlate.html">fix ave/correlate command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ave_correlate_long.html">fix ave/correlate/long command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ave_histo.html">fix ave/histo command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ave_histo.html#fix-ave-histo-weight-command">fix ave/histo/weight command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ave_time.html">fix ave/time command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_aveforce.html">fix aveforce command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_balance.html">fix balance command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_bond_break.html">fix bond/break command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_bond_create.html">fix bond/create command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_bond_swap.html">fix bond/swap command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_box_relax.html">fix box/relax command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_colvars.html">fix colvars command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_controller.html">fix controller command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_deform.html">fix deform command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_deform.html#fix-deform-kk-command">fix deform/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_deposit.html">fix deposit command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_drag.html">fix drag command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_drude.html">fix drude command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_drude_transform.html">fix drude/transform/direct command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_drude_transform.html#fix-drude-transform-inverse-command">fix drude/transform/inverse command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_dt_reset.html">fix dt/reset command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_efield.html">fix efield command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ehex.html">fix ehex command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_enforce2d.html">fix enforce2d command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_eos_cv.html">fix eos/cv command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_eos_table.html">fix eos/table command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_eos_table_rx.html">fix eos/table/rx command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_evaporate.html">fix evaporate command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_external.html">fix external command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_flow_gauss.html">fix flow/gauss command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_freeze.html">fix freeze command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_gcmc.html">fix gcmc command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_gld.html">fix gld command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_gle.html">fix gle command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_gravity.html">fix gravity command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_gravity.html#fix-gravity-omp-command">fix gravity/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_heat.html">fix heat command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_imd.html">fix imd command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_indent.html">fix indent command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ipi.html">fix ipi command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_langevin.html">fix langevin command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_langevin.html#fix-langevin-kk-command">fix langevin/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_langevin_drude.html">fix langevin/drude command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_langevin_eff.html">fix langevin/eff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_lb_fluid.html">fix lb/fluid command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_lb_momentum.html">fix lb/momentum command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_lb_pc.html">fix lb/pc command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_lb_rigid_pc_sphere.html">fix lb/rigid/pc/sphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_lb_viscous.html">fix lb/viscous command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_lineforce.html">fix lineforce command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_manifoldforce.html">fix manifoldforce command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_meso.html">fix meso command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_meso_stationary.html">fix meso/stationary command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_momentum.html">fix momentum command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_move.html">fix move command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_msst.html">fix msst command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_neb.html">fix neb command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html">fix nvt command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nvt-intel-command">fix nvt/intel command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nvt-kk-command">fix nvt/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nvt-omp-command">fix nvt/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-npt-command">fix npt command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-npt-intel-command">fix npt/intel command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-npt-kk-command">fix npt/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-npt-omp-command">fix npt/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nph-command">fix nph command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nph-kk-command">fix nph/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nph-omp-command">fix nph/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh_eff.html">fix nvt/eff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh_eff.html#fix-npt-eff-command">fix npt/eff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh_eff.html#fix-nph-eff-command">fix nph/eff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nph_asphere.html">fix nph/asphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nph_asphere.html#fix-nph-asphere-omp-command">fix nph/asphere/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nph_body.html">fix nph/body command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nph_sphere.html">fix nph/sphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nph_sphere.html#fix-nph-sphere-omp-command">fix nph/sphere/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nphug.html">fix nphug command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nphug.html#fix-nphug-omp-command">fix nphug/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_npt_asphere.html">fix npt/asphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_npt_asphere.html#fix-npt-asphere-omp-command">fix npt/asphere/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_npt_body.html">fix npt/body command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_npt_sphere.html">fix npt/sphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_npt_sphere.html#fix-npt-sphere-omp-command">fix npt/sphere/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve.html">fix nve command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve.html#fix-nve-intel-command">fix nve/intel command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve.html#fix-nve-kk-command">fix nve/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve.html#fix-nve-omp-command">fix nve/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_asphere.html">fix nve/asphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_asphere.html#fix-nve-asphere-intel-command">fix nve/asphere/intel command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_asphere_noforce.html">fix nve/asphere/noforce command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_body.html">fix nve/body command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_eff.html">fix nve/eff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_limit.html">fix nve/limit command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_line.html">fix nve/line command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_manifold_rattle.html">fix nve/manifold/rattle command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_noforce.html">fix nve/noforce command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_sphere.html">fix nve/sphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_sphere.html#fix-nve-sphere-omp-command">fix nve/sphere/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_tri.html">fix nve/tri command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_asphere.html">fix nvt/asphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_asphere.html#fix-nvt-asphere-omp-command">fix nvt/asphere/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_body.html">fix nvt/body command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_manifold_rattle.html">fix nvt/manifold/rattle command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_sllod.html">fix nvt/sllod command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_sllod.html#fix-nvt-sllod-intel-command">fix nvt/sllod/intel command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_sllod.html#fix-nvt-sllod-omp-command">fix nvt/sllod/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_sllod_eff.html">fix nvt/sllod/eff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_sphere.html">fix nvt/sphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_sphere.html#fix-nvt-sphere-omp-command">fix nvt/sphere/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_oneway.html">fix oneway command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_orient.html">fix orient/fcc command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_orient.html#fix-orient-bcc-command">fix orient/bcc command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_phonon.html">fix phonon command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_pimd.html">fix pimd command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_planeforce.html">fix planeforce command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_poems.html">fix poems</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_pour.html">fix pour command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_press_berendsen.html">fix press/berendsen command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_print.html">fix print command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_property_atom.html">fix property/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qbmsst.html">fix qbmsst command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html">fix qeq/point command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html#fix-qeq-shielded-command">fix qeq/shielded command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html#fix-qeq-slater-command">fix qeq/slater command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html#fix-qeq-dynamic-command">fix qeq/dynamic command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html#fix-qeq-fire-command">fix qeq/fire command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html">fix qeq/comb command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html#fix-reax-c-bonds-command">fix reax/c/bonds command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_reaxc_species.html">fix reax/c/species command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_recenter.html">fix recenter command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_restrain.html">fix restrain command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html">fix rigid command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nve-command">fix rigid/nve command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nvt-command">fix rigid/nvt command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-npt-command">fix rigid/npt command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nph-command">fix rigid/nph command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-small-command">fix rigid/small command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nve-small-command">fix rigid/nve/small command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nvt-small-command">fix rigid/nvt/small command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-npt-small-command">fix rigid/npt/small command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nph-small-command">fix rigid/nph/small command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_rx.html">fix rx command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_saed_vtk.html">fix saed/vtk command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_setforce.html">fix setforce command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_setforce.html#fix-setforce-kk-command">fix setforce/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_shake.html">fix shake command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_shake.html#fix-rattle-command">fix rattle command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_shardlow.html">fix shardlow command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_smd.html">fix smd command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_smd_adjust_dt.html">fix smd/adjust_dt command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_smd_integrate_tlsph.html">fix smd/integrate_tlsph command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_smd_integrate_ulsph.html">fix smd/integrate_ulsph command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_smd_move_triangulated_surface.html">fix smd/move_tri_surf command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_smd_setvel.html">fix smd/setvel command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_smd_wall_surface.html">fix smd/wall_surface command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_spring.html">fix spring command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_spring_chunk.html">fix spring/chunk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_spring_rg.html">fix spring/rg command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_spring_self.html">fix spring/self command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_srd.html">fix srd command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_store_force.html">fix store/force command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_store_state.html">fix store/state command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_temp_berendsen.html">fix temp/berendsen command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_temp_csvr.html">fix temp/csvr command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_temp_csvr.html#fix-temp-csld-command">fix temp/csld command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_temp_rescale.html">fix temp/rescale command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_temp_rescale_eff.html">fix temp/rescale/eff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_tfmc.html">fix tfmc command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_thermal_conductivity.html">fix thermal/conductivity command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ti_rs.html">fix ti/rs command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ti_spring.html">fix ti/spring command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_tmd.html">fix tmd command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ttm.html">fix ttm command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ttm.html#fix-ttm-mod-command">fix ttm/mod command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_tune_kspace.html">fix tune/kspace command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_vector.html">fix vector command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_viscosity.html">fix viscosity command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_viscous.html">fix viscous command</a></li>
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<li class="toctree-l2 current"><a class="current reference internal" href="#">fix wall/lj93 command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#fix-wall-lj126-command">fix wall/lj126 command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#fix-wall-lj1043-command">fix wall/lj1043 command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#fix-wall-colloid-command">fix wall/colloid command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#fix-wall-harmonic-command">fix wall/harmonic 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_wall_gran.html">fix wall/gran command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall_piston.html">fix wall/piston command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall_reflect.html">fix wall/reflect command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall_reflect.html#fix-wall-reflect-kk-command">fix wall/reflect/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall_region.html">fix wall/region command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall_srd.html">fix wall/srd command</a></li>
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</ul>
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</li>
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<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
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<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
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</ul>
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<li>fix wall/lj93 command</li>
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<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
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<div itemprop="articleBody">
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<div class="section" id="fix-wall-lj93-command">
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<span id="index-0"></span><h1>fix wall/lj93 command</h1>
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</div>
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<div class="section" id="fix-wall-lj126-command">
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<h1>fix wall/lj126 command</h1>
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</div>
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<div class="section" id="fix-wall-lj1043-command">
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<h1>fix wall/lj1043 command</h1>
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</div>
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<div class="section" id="fix-wall-colloid-command">
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<h1>fix wall/colloid command</h1>
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</div>
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<div class="section" id="fix-wall-harmonic-command">
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<h1>fix wall/harmonic command</h1>
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<div class="section" id="syntax">
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<h2>Syntax</h2>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">fix</span> <span class="n">ID</span> <span class="n">group</span><span class="o">-</span><span class="n">ID</span> <span class="n">style</span> <span class="n">face</span> <span class="n">args</span> <span class="o">...</span> <span class="n">keyword</span> <span class="n">value</span> <span class="o">...</span>
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</pre></div>
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</div>
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<ul>
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<li><p class="first">ID, group-ID are documented in <a class="reference internal" href="fix.html"><span class="doc">fix</span></a> command</p>
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</li>
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<li><p class="first">style = <em>wall/lj93</em> or <em>wall/lj126</em> or <em>wall/lj1043</em> or <em>wall/colloid</em> or <em>wall/harmonic</em></p>
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</li>
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<li><p class="first">one or more face/arg pairs may be appended</p>
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</li>
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<li><p class="first">face = <em>xlo</em> or <em>xhi</em> or <em>ylo</em> or <em>yhi</em> or <em>zlo</em> or <em>zhi</em></p>
|
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<pre class="literal-block">
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|
args = coord epsilon sigma cutoff
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coord = position of wall = EDGE or constant or variable
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EDGE = current lo or hi edge of simulation box
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constant = number like 0.0 or -30.0 (distance units)
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variable = <a class="reference internal" href="variable.html"><span class="doc">equal-style variable</span></a> like v_x or v_wiggle
|
|
epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units)
|
|
epsilon can be a variable (see below)
|
|
sigma = size factor for wall-particle interaction (distance units)
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|
sigma can be a variable (see below)
|
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cutoff = distance from wall at which wall-particle interaction is cut off (distance units)
|
|
</pre>
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</li>
|
|
<li><p class="first">zero or more keyword/value pairs may be appended</p>
|
|
</li>
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|
<li><p class="first">keyword = <em>units</em> or <em>fld</em></p>
|
|
<pre class="literal-block">
|
|
<em>units</em> value = <em>lattice</em> or <em>box</em>
|
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<em>lattice</em> = the wall position is defined in lattice units
|
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<em>box</em> = the wall position is defined in simulation box units
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<em>fld</em> value = <em>yes</em> or <em>no</em>
|
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<em>yes</em> = invoke the wall constraint to be compatible with implicit FLD
|
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<em>no</em> = invoke the wall constraint in the normal way
|
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<em>pbc</em> value = <em>yes</em> or <em>no</em>
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<em>yes</em> = allow periodic boundary in a wall dimension
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<em>no</em> = require non-perioidic boundaries in any wall dimension
|
|
</pre>
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</li>
|
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</ul>
|
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</div>
|
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<div class="section" id="examples">
|
|
<h2>Examples</h2>
|
|
<pre class="literal-block">
|
|
fix wallhi all wall/lj93 xlo -1.0 1.0 1.0 2.5 units box
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|
fix wallhi all wall/lj93 xhi EDGE 1.0 1.0 2.5
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fix wallhi all wall/lj126 v_wiggle 23.2 1.0 1.0 2.5
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fix zwalls all wall/colloid zlo 0.0 1.0 1.0 0.858 zhi 40.0 1.0 1.0 0.858
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</pre>
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</div>
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<div class="section" id="description">
|
|
<h2>Description</h2>
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<p>Bound the simulation domain on one or more of its faces with a flat
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|
wall that interacts with the atoms in the group by generating a force
|
|
on the atom in a direction perpendicular to the wall. The energy of
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|
wall-particle interactions depends on the style.</p>
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|
<p>For style <em>wall/lj93</em>, the energy E is given by the 9/3 potential:</p>
|
|
<img alt="_images/fix_wall_lj93.jpg" class="align-center" src="_images/fix_wall_lj93.jpg" />
|
|
<p>For style <em>wall/lj126</em>, the energy E is given by the 12/6 potential:</p>
|
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<img alt="_images/pair_lj.jpg" class="align-center" src="_images/pair_lj.jpg" />
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<p>For style <em>wall/lj1043</em>, the energy E is given by the 10/4/3 potential:</p>
|
|
<img alt="_images/fix_wall_lj1043.jpg" class="align-center" src="_images/fix_wall_lj1043.jpg" />
|
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<p>For style <em>wall/colloid</em>, the energy E is given by an integrated form
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of the <a class="reference internal" href="pair_colloid.html"><span class="doc">pair_style colloid</span></a> potential:</p>
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<img alt="_images/fix_wall_colloid.jpg" class="align-center" src="_images/fix_wall_colloid.jpg" />
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<p>For style <em>wall/harmonic</em>, the energy E is given by a harmonic spring
|
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potential:</p>
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|
<img alt="_images/fix_wall_harmonic.jpg" class="align-center" src="_images/fix_wall_harmonic.jpg" />
|
|
<p>In all cases, <em>r</em> is the distance from the particle to the wall at
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|
position <em>coord</em>, and Rc is the <em>cutoff</em> distance at which the
|
|
particle and wall no longer interact. The energy of the wall
|
|
potential is shifted so that the wall-particle interaction energy is
|
|
0.0 at the cutoff distance.</p>
|
|
<p>Up to 6 walls or faces can be specified in a single command: <em>xlo</em>,
|
|
<em>xhi</em>, <em>ylo</em>, <em>yhi</em>, <em>zlo</em>, <em>zhi</em>. A <em>lo</em> face interacts with
|
|
particles near the lower side of the simulation box in that dimension.
|
|
A <em>hi</em> face interacts with particles near the upper side of the
|
|
simulation box in that dimension.</p>
|
|
<p>The position of each wall can be specified in one of 3 ways: as the
|
|
EDGE of the simulation box, as a constant value, or as a variable. If
|
|
EDGE is used, then the corresponding boundary of the current
|
|
simulation box is used. If a numeric constant is specified then the
|
|
wall is placed at that position in the appropriate dimension (x, y, or
|
|
z). In both the EDGE and constant cases, the wall will never move.
|
|
If the wall position is a variable, it should be specified as v_name,
|
|
where name is an <a class="reference internal" href="variable.html"><span class="doc">equal-style variable</span></a> name. In this
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|
case the variable is evaluated each timestep and the result becomes
|
|
the current position of the reflecting wall. Equal-style variables
|
|
can specify formulas with various mathematical functions, and include
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|
<a class="reference internal" href="thermo_style.html"><span class="doc">thermo_style</span></a> command keywords for the simulation
|
|
box parameters and timestep and elapsed time. Thus it is easy to
|
|
specify a time-dependent wall position. See examples below.</p>
|
|
<p>For the <em>wall/lj93</em> and <em>wall/lj126</em> and <em>wall/lj1043</em> styles,
|
|
<em>epsilon</em> and <em>sigma</em> are the usual Lennard-Jones parameters, which
|
|
determine the strength and size of the particle as it interacts with
|
|
the wall. Epsilon has energy units. Note that this <em>epsilon</em> and
|
|
<em>sigma</em> may be different than any <em>epsilon</em> or <em>sigma</em> values defined
|
|
for a pair style that computes particle-particle interactions.</p>
|
|
<p>The <em>wall/lj93</em> interaction is derived by integrating over a 3d
|
|
half-lattice of Lennard-Jones 12/6 particles. The <em>wall/lj126</em>
|
|
interaction is effectively a harder, more repulsive wall interaction.
|
|
The <em>wall/lj1043</em> interaction is yet a different form of wall
|
|
interaction, described in Magda et al in <a class="reference internal" href="#magda"><span class="std std-ref">(Magda)</span></a>.</p>
|
|
<p>For the <em>wall/colloid</em> style, <em>R</em> is the radius of the colloid
|
|
particle, <em>D</em> is the distance from the surface of the colloid particle
|
|
to the wall (r-R), and <em>sigma</em> is the size of a constituent LJ
|
|
particle inside the colloid particle and wall. Note that the cutoff
|
|
distance Rc in this case is the distance from the colloid particle
|
|
center to the wall. The prefactor <em>epsilon</em> can be thought of as an
|
|
effective Hamaker constant with energy units for the strength of the
|
|
colloid-wall interaction. More specifically, the <em>epsilon</em> pre-factor
|
|
= 4 * pi^2 * rho_wall * rho_colloid * epsilon * sigma^6, where epsilon
|
|
and sigma are the LJ parameters for the constituent LJ
|
|
particles. Rho_wall and rho_colloid are the number density of the
|
|
constituent particles, in the wall and colloid respectively, in units
|
|
of 1/volume.</p>
|
|
<p>The <em>wall/colloid</em> interaction is derived by integrating over
|
|
constituent LJ particles of size <em>sigma</em> within the colloid particle
|
|
and a 3d half-lattice of Lennard-Jones 12/6 particles of size <em>sigma</em>
|
|
in the wall. As mentioned in the preceeding paragraph, the density of
|
|
particles in the wall and colloid can be different, as specified by
|
|
the <em>epsilon</em> pre-factor.</p>
|
|
<p>For the <em>wall/harmonic</em> style, <em>epsilon</em> is effectively the spring
|
|
constant K, and has units (energy/distance^2). The input parameter
|
|
<em>sigma</em> is ignored. The minimum energy position of the harmonic
|
|
spring is at the <em>cutoff</em>. This is a repulsive-only spring since the
|
|
interaction is truncated at the <em>cutoff</em></p>
|
|
<p>For any wall, the <em>epsilon</em> and/or <em>sigma</em> parameter can be specified
|
|
as an <a class="reference internal" href="variable.html"><span class="doc">equal-style variable</span></a>, in which case it should be
|
|
specified as v_name, where name is the variable name. As with a
|
|
variable wall position, the variable is evaluated each timestep and
|
|
the result becomes the current epsilon or sigma of the wall.
|
|
Equal-style variables can specify formulas with various mathematical
|
|
functions, and include <a class="reference internal" href="thermo_style.html"><span class="doc">thermo_style</span></a> command
|
|
keywords for the simulation box parameters and timestep and elapsed
|
|
time. Thus it is easy to specify a time-dependent wall interaction.</p>
|
|
<div class="admonition note">
|
|
<p class="first admonition-title">Note</p>
|
|
<p class="last">For all of the styles, you must insure that r is always > 0 for
|
|
all particles in the group, or LAMMPS will generate an error. This
|
|
means you cannot start your simulation with particles at the wall
|
|
position <em>coord</em> (r = 0) or with particles on the wrong side of the
|
|
wall (r < 0). For the <em>wall/lj93</em> and <em>wall/lj126</em> styles, the energy
|
|
of the wall/particle interaction (and hence the force on the particle)
|
|
blows up as r -> 0. The <em>wall/colloid</em> style is even more
|
|
restrictive, since the energy blows up as D = r-R -> 0. This means
|
|
the finite-size particles of radius R must be a distance larger than R
|
|
from the wall position <em>coord</em>. The <em>harmonic</em> style is a softer
|
|
potential and does not blow up as r -> 0, but you must use a large
|
|
enough <em>epsilon</em> that particles always reamin on the correct side of
|
|
the wall (r > 0).</p>
|
|
</div>
|
|
<p>The <em>units</em> keyword determines the meaning of the distance units used
|
|
to define a wall position, but only when a numeric constant or
|
|
variable is used. It is not relevant when EDGE is used to specify a
|
|
face position. In the variable case, the variable is assumed to
|
|
produce a value compatible with the <em>units</em> setting you specify.</p>
|
|
<p>A <em>box</em> value selects standard distance units as defined by the
|
|
<a class="reference internal" href="units.html"><span class="doc">units</span></a> command, e.g. Angstroms for units = real or metal.
|
|
A <em>lattice</em> value means the distance units are in lattice spacings.
|
|
The <a class="reference internal" href="lattice.html"><span class="doc">lattice</span></a> command must have been previously used to
|
|
define the lattice spacings.</p>
|
|
<p>The <em>fld</em> keyword can be used with a <em>yes</em> setting to invoke the wall
|
|
constraint before pairwise interactions are computed. This allows an
|
|
implicit FLD model using <a class="reference internal" href="pair_lubricateU.html"><span class="doc">pair_style lubricateU</span></a>
|
|
to include the wall force in its calculations. If the setting is
|
|
<em>no</em>, wall forces are imposed after pairwise interactions, in the
|
|
usual manner.</p>
|
|
<p>The <em>pbc</em> keyword can be used with a <em>yes</em> setting to allow walls to
|
|
be specified in a periodic dimension. See the
|
|
<a class="reference internal" href="boundary.html"><span class="doc">boundary</span></a> command for options on simulation box
|
|
boundaries. The default for <em>pbc</em> is <em>no</em>, which means the system
|
|
must be non-periodic when using a wall. But you may wish to use a
|
|
periodic box. E.g. to allow some particles to interact with the wall
|
|
via the fix group-ID, and others to pass through it and wrap around a
|
|
periodic box. In this case you should insure that the wall if
|
|
sufficiently far enough away from the box boundary. If you do not,
|
|
then particles may interact with both the wall and with periodic
|
|
images on the other side of the box, which is probably not what you
|
|
want.</p>
|
|
<hr class="docutils" />
|
|
<p>Here are examples of variable definitions that move the wall position
|
|
in a time-dependent fashion using equal-style
|
|
<a class="reference internal" href="variable.html"><span class="doc">variables</span></a>. The wall interaction parameters (epsilon,
|
|
sigma) could be varied with additional variable definitions.</p>
|
|
<pre class="literal-block">
|
|
variable ramp equal ramp(0,10)
|
|
fix 1 all wall xlo v_ramp 1.0 1.0 2.5
|
|
</pre>
|
|
<pre class="literal-block">
|
|
variable linear equal vdisplace(0,20)
|
|
fix 1 all wall xlo v_linear 1.0 1.0 2.5
|
|
</pre>
|
|
<pre class="literal-block">
|
|
variable wiggle equal swiggle(0.0,5.0,3.0)
|
|
fix 1 all wall xlo v_wiggle 1.0 1.0 2.5
|
|
</pre>
|
|
<pre class="literal-block">
|
|
variable wiggle equal cwiggle(0.0,5.0,3.0)
|
|
fix 1 all wall xlo v_wiggle 1.0 1.0 2.5
|
|
</pre>
|
|
<p>The ramp(lo,hi) function adjusts the wall position linearly from lo to
|
|
hi over the course of a run. The vdisplace(c0,velocity) function does
|
|
something similar using the equation position = c0 + velocity*delta,
|
|
where delta is the elapsed time.</p>
|
|
<p>The swiggle(c0,A,period) function causes the wall position to
|
|
oscillate sinusoidally according to this equation, where omega = 2 PI
|
|
/ period:</p>
|
|
<pre class="literal-block">
|
|
position = c0 + A sin(omega*delta)
|
|
</pre>
|
|
<p>The cwiggle(c0,A,period) function causes the wall position to
|
|
oscillate sinusoidally according to this equation, which will have an
|
|
initial wall velocity of 0.0, and thus may impose a gentler
|
|
perturbation on the particles:</p>
|
|
<pre class="literal-block">
|
|
position = c0 + A (1 - cos(omega*delta))
|
|
</pre>
|
|
<hr class="docutils" />
|
|
<p><strong>Restart, fix_modify, output, run start/stop, minimize info:</strong></p>
|
|
<p>No information about this fix is written to <a class="reference internal" href="restart.html"><span class="doc">binary restart files</span></a>.</p>
|
|
<p>The <a class="reference internal" href="fix_modify.html"><span class="doc">fix_modify</span></a> <em>energy</em> option is supported by this
|
|
fix to add the energy of interaction between atoms and each wall to
|
|
the system’s potential energy as part of <a class="reference internal" href="thermo_style.html"><span class="doc">thermodynamic output</span></a>.</p>
|
|
<p>The <a class="reference internal" href="fix_modify.html"><span class="doc">fix_modify</span></a> <em>respa</em> option is supported by this
|
|
fix. This allows to set at which level of the <a class="reference internal" href="run_style.html"><span class="doc">r-RESPA</span></a>
|
|
integrator the fix is adding its forces. Default is the outermost level.</p>
|
|
<p>This fix computes a global scalar energy and a global vector of
|
|
forces, which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">output commands</span></a>. Note that the scalar energy is
|
|
the sum of interactions with all defined walls. If you want the
|
|
energy on a per-wall basis, you need to use multiple fix wall
|
|
commands. The length of the vector is equal to the number of walls
|
|
defined by the fix. Each vector value is the normal force on a
|
|
specific wall. Note that an outward force on a wall will be a
|
|
negative value for <em>lo</em> walls and a positive value for <em>hi</em> walls.
|
|
The scalar and vector values calculated by this fix are “extensive”.</p>
|
|
<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
|
|
the <a class="reference internal" href="run.html"><span class="doc">run</span></a> command.</p>
|
|
<p>The forces due to this fix are imposed during an energy minimization,
|
|
invoked by the <a class="reference internal" href="minimize.html"><span class="doc">minimize</span></a> command.</p>
|
|
<div class="admonition note">
|
|
<p class="first admonition-title">Note</p>
|
|
<p class="last">If you want the atom/wall interaction energy to be included in
|
|
the total potential energy of the system (the quantity being
|
|
minimized), you MUST enable the <a class="reference internal" href="fix_modify.html"><span class="doc">fix_modify</span></a> <em>energy</em>
|
|
option for this fix.</p>
|
|
</div>
|
|
</div>
|
|
<div class="section" id="restrictions">
|
|
<h2>Restrictions</h2>
|
|
<blockquote>
|
|
<div>none</div></blockquote>
|
|
</div>
|
|
<div class="section" id="related-commands">
|
|
<h2>Related commands</h2>
|
|
<p><a class="reference internal" href="fix_wall_reflect.html"><span class="doc">fix wall/reflect</span></a>,
|
|
<a class="reference internal" href="fix_wall_gran.html"><span class="doc">fix wall/gran</span></a>,
|
|
<a class="reference internal" href="fix_wall_region.html"><span class="doc">fix wall/region</span></a></p>
|
|
</div>
|
|
<div class="section" id="default">
|
|
<h2>Default</h2>
|
|
<p>The option defaults units = lattice, fld = no, and pbc = no.</p>
|
|
<hr class="docutils" />
|
|
<p id="magda"><strong>(Magda)</strong> Magda, Tirrell, Davis, J Chem Phys, 83, 1888-1901 (1985);
|
|
erratum in JCP 84, 2901 (1986).</p>
|
|
</div>
|
|
</div>
|
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<footer>
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<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
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<a href="fix_wall_gran.html" class="btn btn-neutral float-right" title="fix wall/gran command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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