forked from lijiext/lammps
645 lines
46 KiB
HTML
645 lines
46 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 charset="utf-8">
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<meta name="viewport" content="width=device-width, initial-scale=1.0">
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<title>fix qeq/point 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 qeq/comb command" href="fix_qeq_comb.html"/>
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<link rel="prev" title="fix qbmsst command" href="fix_qbmsst.html"/>
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<nav data-toggle="wy-nav-shift" class="wy-nav-side">
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<div class="wy-side-nav-search">
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<a href="Manual.html" class="icon icon-home"> LAMMPS
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</a>
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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 current"><a class="current reference internal" href="#">fix qeq/point command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#fix-qeq-shielded-command">fix qeq/shielded command</a></li>
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|
<li class="toctree-l2"><a class="reference internal" href="#fix-qeq-slater-command">fix qeq/slater command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="#fix-qeq-dynamic-command">fix qeq/dynamic command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="#fix-qeq-fire-command">fix qeq/fire command</a><ul>
|
|
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
|
<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>
|
|
</ul>
|
|
</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>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
|
|
<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>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
|
|
<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>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_recenter.html">fix recenter command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_restrain.html">fix restrain command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html">fix rigid command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nve-command">fix rigid/nve command</a></li>
|
|
<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>
|
|
<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>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nve-small-command">fix rigid/nve/small command</a></li>
|
|
<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"><a class="reference internal" href="fix_wall.html">fix wall/lj93 command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall.html#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.html#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.html#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.html#fix-wall-harmonic-command">fix wall/harmonic command</a></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">Bonds</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 qeq/point 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-qeq-point-command">
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<span id="index-0"></span><h1>fix qeq/point command</h1>
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</div>
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<div class="section" id="fix-qeq-shielded-command">
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<h1>fix qeq/shielded command</h1>
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</div>
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<div class="section" id="fix-qeq-slater-command">
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<h1>fix qeq/slater command</h1>
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</div>
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<div class="section" id="fix-qeq-dynamic-command">
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<h1>fix qeq/dynamic command</h1>
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</div>
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<div class="section" id="fix-qeq-fire-command">
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<h1>fix qeq/fire 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">Nevery</span> <span class="n">cutoff</span> <span class="n">tolerance</span> <span class="n">maxiter</span> <span class="n">qfile</span> <span class="n">keyword</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>qeq/point</em> or <em>qeq/shielded</em> or <em>qeq/slater</em> or <em>qeq/dynamic</em> or <em>qeq/fire</em></p>
|
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</li>
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<li><p class="first">Nevery = perform charge equilibration every this many steps</p>
|
|
</li>
|
|
<li><p class="first">cutoff = global cutoff for charge-charge interactions (distance unit)</p>
|
|
</li>
|
|
<li><p class="first">tolerance = precision to which charges will be equilibrated</p>
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|
</li>
|
|
<li><p class="first">maxiter = maximum iterations to perform charge equilibration</p>
|
|
</li>
|
|
<li><p class="first">qfile = a filename with QEq parameters</p>
|
|
</li>
|
|
<li><p class="first">zero or more keyword/value pairs may be appended</p>
|
|
</li>
|
|
<li><p class="first">keyword = <em>alpha</em> or <em>qdamp</em> or <em>qstep</em></p>
|
|
<pre class="literal-block">
|
|
<em>alpha</em> value = Slater type orbital exponent (qeq/slater only)
|
|
<em>qdamp</em> value = damping factor for damped dynamics charge solver (qeq/dynamic and qeq/fire only)
|
|
<em>qstep</em> value = time step size for damped dynamics charge solver (qeq/dynamic and qeq/fire only)
|
|
</pre>
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</li>
|
|
</ul>
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</div>
|
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<div class="section" id="examples">
|
|
<h2>Examples</h2>
|
|
<pre class="literal-block">
|
|
fix 1 all qeq/point 1 10 1.0e-6 200 param.qeq1
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|
fix 1 qeq qeq/shielded 1 8 1.0e-6 100 param.qeq2
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fix 1 all qeq/slater 5 10 1.0e-6 100 params alpha 0.2
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fix 1 qeq qeq/dynamic 1 12 1.0e-3 100 my_qeq
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fix 1 all qeq/fire 1 10 1.0e-3 100 my_qeq qdamp 0.2 qstep 0.1
|
|
</pre>
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</div>
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<div class="section" id="description">
|
|
<h2>Description</h2>
|
|
<p>Perform the charge equilibration (QEq) method as described in <a class="reference internal" href="fix_qeq_reax.html#rappe"><span class="std std-ref">(Rappe and Goddard)</span></a> and formulated in <a class="reference internal" href="neb.html#nakano"><span class="std std-ref">(Nakano)</span></a> (also known
|
|
as the matrix inversion method) and in <a class="reference internal" href="pair_smtbq.html#rick"><span class="std std-ref">(Rick and Stuart)</span></a> (also
|
|
known as the extended Lagrangian method) based on the
|
|
electronegativity equilization principle.</p>
|
|
<p>These fixes can be used with any <a class="reference internal" href="pair_style.html"><span class="doc">pair style</span></a> in
|
|
LAMMPS, so long as per-atom charges are defined. The most typical
|
|
use-case is in conjunction with a <a class="reference internal" href="pair_style.html"><span class="doc">pair style</span></a> that
|
|
performs charge equilibration periodically (e.g. every timestep), such
|
|
as the ReaxFF or Streitz-Mintmire potential.
|
|
But these fixes can also be used with
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|
potentials that normally assume per-atom charges are fixed, e.g. a
|
|
<a class="reference internal" href="pair_buck.html"><span class="doc">Buckingham</span></a> or <a class="reference internal" href="pair_lj.html"><span class="doc">LJ/Coulombic</span></a> potential.</p>
|
|
<p>Because the charge equilibration calculation is effectively
|
|
independent of the pair style, these fixes can also be used to perform
|
|
a one-time assignment of charges to atoms. For example, you could
|
|
define the QEq fix, perform a zero-timestep run via the <a class="reference internal" href="run.html"><span class="doc">run</span></a>
|
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command without any pair style defined which would set per-atom
|
|
charges (based on the current atom configuration), then remove the fix
|
|
via the <a class="reference internal" href="unfix.html"><span class="doc">unfix</span></a> command before performing further dynamics.</p>
|
|
<div class="admonition note">
|
|
<p class="first admonition-title">Note</p>
|
|
<p class="last">Computing and using charge values different from published
|
|
values defined for a fixed-charge potential like Buckingham or CHARMM
|
|
or AMBER, can have a strong effect on energies and forces, and
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|
produces a different model than the published versions.</p>
|
|
</div>
|
|
<div class="admonition note">
|
|
<p class="first admonition-title">Note</p>
|
|
<p class="last">The <a class="reference internal" href="fix_qeq_comb.html"><span class="doc">fix qeq/comb</span></a> command must still be used
|
|
to perform charge equliibration with the <a class="reference internal" href="pair_comb.html"><span class="doc">COMB potential</span></a>. The <a class="reference internal" href="fix_qeq_reax.html"><span class="doc">fix qeq/reax</span></a>
|
|
command can be used to perform charge equilibration with the <a class="reference internal" href="pair_reax_c.html"><span class="doc">ReaxFF force field</span></a>, although fix qeq/shielded yields the
|
|
same results as fix qeq/reax if <em>Nevery</em>, <em>cutoff</em>, and <em>tolerance</em>
|
|
are the same. Eventually the fix qeq/reax command will be deprecated.</p>
|
|
</div>
|
|
<p>The QEq method minimizes the electrostatic energy of the system (or
|
|
equalizes the derivative of energy with respect to charge of all the
|
|
atoms) by adjusting the partial charge on individual atoms based on
|
|
interactions with their neighbors within <em>cutoff</em>. It reqires a few
|
|
parameters, in <em>metal</em> units, for each atom type which provided in a
|
|
file specified by <em>qfile</em>. The file has the following format</p>
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="mi">1</span> <span class="n">chi</span> <span class="n">eta</span> <span class="n">gamma</span> <span class="n">zeta</span> <span class="n">qcore</span>
|
|
<span class="mi">2</span> <span class="n">chi</span> <span class="n">eta</span> <span class="n">gamma</span> <span class="n">zeta</span> <span class="n">qcore</span>
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|
<span class="o">...</span>
|
|
<span class="n">Ntype</span> <span class="n">chi</span> <span class="n">eta</span> <span class="n">gamma</span> <span class="n">zeta</span> <span class="n">qcore</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>There is one line per atom type with the following parameters.
|
|
Only a subset of the parameters is used by each QEq style as descibed
|
|
below, thus the others can be set to 0.0 if desired.</p>
|
|
<ul class="simple">
|
|
<li><em>chi</em> = electronegativity in energy units</li>
|
|
<li><em>eta</em> = self-Coulomb potential in energy units</li>
|
|
<li><em>gamma</em> = shielded Coulomb constant defined by <a class="reference internal" href="#vanduin"><span class="std std-ref">ReaxFF force field</span></a> in distance units</li>
|
|
<li><em>zeta</em> = Slater type orbital exponent defined by the <a class="reference internal" href="pair_coul.html#streitz"><span class="std std-ref">Streitz-Mintmire</span></a> potential in reverse distance units</li>
|
|
<li><em>qcore</em> = charge of the nucleus defined by the <a class="reference internal" href="pair_coul.html#streitz"><span class="std std-ref">Streitz-Mintmire potential</span></a> potential in charge units</li>
|
|
</ul>
|
|
<p>The <em>qeq/point</em> style describes partial charges on atoms as point
|
|
charges. Interaction between a pair of charged particles is 1/r,
|
|
which is the simplest description of the interaction between charges.
|
|
Only the <em>chi</em> and <em>eta</em> parameters from the <em>qfile</em> file are used.
|
|
Note that Coulomb catastrophe can occur if repulsion between the pair
|
|
of charged particles is too weak. This style solves partial charges
|
|
on atoms via the matrix inversion method. A tolerance of 1.0e-6 is
|
|
usually a good number.</p>
|
|
<p>The <em>qeq/shielded</em> style describes partial charges on atoms also as
|
|
point charges, but uses a shielded Coulomb potential to describe the
|
|
interaction between a pair of charged particles. Interaction through
|
|
the shielded Coulomb is given by equation (13) of the <a class="reference internal" href="#vanduin"><span class="std std-ref">ReaxFF force field</span></a> paper. The shielding accounts for charge overlap
|
|
between charged particles at small separation. This style is the same
|
|
as <a class="reference internal" href="fix_qeq_reax.html"><span class="doc">fix qeq/reax</span></a>, and can be used with <a class="reference internal" href="pair_reax_c.html"><span class="doc">pair_style reax/c</span></a>. Only the <em>chi</em>, <em>eta</em>, and <em>gamma</em>
|
|
parameters from the <em>qfile</em> file are used. This style solves partial
|
|
charges on atoms via the matrix inversion method. A tolerance of
|
|
1.0e-6 is usually a good number.</p>
|
|
<p>The <em>qeq/slater</em> style describes partial charges on atoms as spherical
|
|
charge densities centered around atoms via the Slater 1<em>s</em> orbital, so
|
|
that the interaction between a pair of charged particles is the
|
|
product of two Slater 1<em>s</em> orbitals. The expression for the Slater
|
|
1<em>s</em> orbital is given under equation (6) of the
|
|
<a class="reference internal" href="pair_coul.html#streitz"><span class="std std-ref">Streitz-Mintmire</span></a> paper. Only the <em>chi</em>, <em>eta</em>, <em>zeta</em>, and
|
|
<em>qcore</em> parameters from the <em>qfile</em> file are used. This style solves
|
|
partial charges on atoms via the matrix inversion method. A tolerance
|
|
of 1.0e-6 is usually a good number. Keyword <em>alpha</em> can be used to
|
|
change the Slater type orbital exponent.</p>
|
|
<p>The <em>qeq/dynamic</em> style describes partial charges on atoms as point
|
|
charges that interact through 1/r, but the extended Lagrangian method
|
|
is used to solve partial charges on atoms. Only the <em>chi</em> and <em>eta</em>
|
|
parameters from the <em>qfile</em> file are used. Note that Coulomb
|
|
catastrophe can occur if repulsion between the pair of charged
|
|
particles is too weak. A tolerance of 1.0e-3 is usually a good
|
|
number. Keyword <em>qdamp</em> can be used to change the damping factor, while
|
|
keyword <em>qstep</em> can be used to change the time step size.</p>
|
|
<p>The <a class="reference internal" href="#shan"><span class="std std-ref">*qeq/fire*</span></a> style describes the same charge model and charge
|
|
solver as the <em>qeq/dynamic</em> style, but employs a FIRE minimization
|
|
algorithm to solve for equilibrium charges.
|
|
Keyword <em>qdamp</em> can be used to change the damping factor, while
|
|
keyword <em>qstep</em> can be used to change the time step size.</p>
|
|
<p>Note that <em>qeq/point</em>, <em>qeq/shielded</em>, and <em>qeq/slater</em> describe
|
|
different charge models, whereas the matrix inversion method and the
|
|
extended Lagrangian method (<em>qeq/dynamic</em> and <em>qeq/fire</em>) are
|
|
different solvers.</p>
|
|
<p>Note that <em>qeq/point</em>, <em>qeq/dynamic</em> and <em>qeq/fire</em> styles all describe
|
|
charges as point charges that interact through 1/r relationship, but
|
|
solve partial charges on atoms using different solvers. These three
|
|
styles should yield comparable results if
|
|
the QEq parameters and <em>Nevery</em>, <em>cutoff</em>, and <em>tolerance</em> are the
|
|
same. Style <em>qeq/point</em> is typically faster, <em>qeq/dynamic</em> scales
|
|
better on larger sizes, and <em>qeq/fire</em> is faster than <em>qeq/dynamic</em>.</p>
|
|
<div class="admonition note">
|
|
<p class="first admonition-title">Note</p>
|
|
<p class="last">To avoid the evaluation of the derivative of charge with respect
|
|
to position, which is typically ill-defined, the system should have a
|
|
zero net charge.</p>
|
|
</div>
|
|
<div class="admonition note">
|
|
<p class="first admonition-title">Note</p>
|
|
<p class="last">Developing QEq parameters (chi, eta, gamma, zeta, and qcore) is
|
|
non-trivial. Charges on atoms are not guaranteed to equilibrate with
|
|
arbitrary choices of these parameters. We do not develop these QEq
|
|
paramters. See the examples/qeq directory for some examples.</p>
|
|
</div>
|
|
<p><strong>Restart, fix_modify, output, run start/stop, minimize info:</strong></p>
|
|
<p>No information about these fixes is written to <a class="reference internal" href="restart.html"><span class="doc">binary restart files</span></a>. No global scalar or vector or per-atom
|
|
quantities are stored by these fixes for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">output commands</span></a>. No parameter of these fixes
|
|
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>Thexe fixes are invoked during <a class="reference internal" href="minimize.html"><span class="doc">energy minimization</span></a>.</p>
|
|
</div>
|
|
<div class="section" id="restrictions">
|
|
<h2>Restrictions</h2>
|
|
<p>These fixes are part of the QEQ package. They are only enabled if
|
|
LAMMPS was built with that package. See the <a class="reference internal" href="Section_start.html#start-3"><span class="std std-ref">Making LAMMPS</span></a> section for more info.</p>
|
|
</div>
|
|
<div class="section" id="related-commands">
|
|
<h2>Related commands</h2>
|
|
<p><a class="reference internal" href="fix_qeq_reax.html"><span class="doc">fix qeq/reax</span></a>, <a class="reference internal" href="fix_qeq_comb.html"><span class="doc">fix qeq/comb</span></a></p>
|
|
<p><strong>Default:</strong> none</p>
|
|
<hr class="docutils" />
|
|
<p id="rappe"><strong>(Rappe and Goddard)</strong> A. K. Rappe and W. A. Goddard III, J Physical
|
|
Chemistry, 95, 3358-3363 (1991).</p>
|
|
<p id="nakano"><strong>(Nakano)</strong> A. Nakano, Computer Physics Communications, 104, 59-69 (1997).</p>
|
|
<p id="rick"><strong>(Rick and Stuart)</strong> S. W. Rick, S. J. Stuart, B. J. Berne, J Chemical Physics
|
|
101, 16141 (1994).</p>
|
|
<p id="streitz"><strong>(Streitz-Mintmire)</strong> F. H. Streitz, J. W. Mintmire, Physical Review B, 50,
|
|
16, 11996 (1994)</p>
|
|
<p id="vanduin"><strong>(ReaxFF)</strong> A. C. T. van Duin, S. Dasgupta, F. Lorant, W. A. Goddard III, J
|
|
Physical Chemistry, 105, 9396-9049 (2001)</p>
|
|
<p id="shan"><strong>(QEq/Fire)</strong> T.-R. Shan, A. P. Thompson, S. J. Plimpton, in preparation</p>
|
|
</div>
|
|
</div>
|
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<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
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<a href="fix_qeq_comb.html" class="btn btn-neutral float-right" title="fix qeq/comb command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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