forked from lijiext/lammps
767 lines
52 KiB
HTML
767 lines
52 KiB
HTML
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<title>fix gcmc 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 gld command" href="fix_gld.html"/>
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<a href="Manual.html" class="icon icon-home"> LAMMPS
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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 current"><a class="current reference internal" href="#">fix gcmc 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_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>
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<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>
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html#fix-qeq-fire-command">fix qeq/fire command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html">fix qeq/comb command</a></li>
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<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_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_setvel.html">fix smd/setvel 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 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="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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<div class="section" id="fix-gcmc-command">
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<span id="index-0"></span><h1>fix gcmc 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">gcmc</span> <span class="n">N</span> <span class="n">X</span> <span class="n">M</span> <span class="nb">type</span> <span class="n">seed</span> <span class="n">T</span> <span class="n">mu</span> <span class="n">displace</span> <span class="n">keyword</span> <span class="n">values</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">gcmc = style name of this fix command</p>
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</li>
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<li><p class="first">N = invoke this fix every N steps</p>
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</li>
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<li><p class="first">X = average number of GCMC exchanges to attempt every N steps</p>
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</li>
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<li><p class="first">M = average number of MC moves to attempt every N steps</p>
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</li>
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<li><p class="first">type = atom type for inserted atoms (must be 0 if mol keyword used)</p>
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</li>
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<li><p class="first">seed = random # seed (positive integer)</p>
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</li>
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<li><p class="first">T = temperature of the ideal gas reservoir (temperature units)</p>
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</li>
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<li><p class="first">mu = chemical potential of the ideal gas reservoir (energy units)</p>
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</li>
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<li><p class="first">translate = maximum Monte Carlo translation distance (length units)</p>
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</li>
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<li><p class="first">zero or more keyword/value pairs may be appended to args</p>
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<pre class="literal-block">
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|
keyword = <em>mol</em>, <em>region</em>, <em>maxangle</em>, <em>pressure</em>, <em>fugacity_coeff</em>, <em>full_energy</em>, <em>charge</em>, <em>group</em>, <em>grouptype</em>, <em>intra_energy</em>, or <em>tfac_insert</em>
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<em>mol</em> value = template-ID
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template-ID = ID of molecule template specified in a separate <a class="reference internal" href="molecule.html"><span class="doc">molecule</span></a> command
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<em>shake</em> value = fix-ID
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fix-ID = ID of <a class="reference internal" href="fix_shake.html"><span class="doc">fix shake</span></a> command
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<em>region</em> value = region-ID
|
|
region-ID = ID of region where MC moves are allowed
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<em>maxangle</em> value = maximum molecular rotation angle (degrees)
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<em>pressure</em> value = pressure of the gas reservoir (pressure units)
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<em>fugacity_coeff</em> value = fugacity coefficient of the gas reservoir (unitless)
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<em>full_energy</em> = compute the entire system energy when performing MC moves
|
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<em>charge</em> value = charge of inserted atoms (charge units)
|
|
<em>group</em> value = group-ID
|
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group-ID = group-ID for inserted atoms (string)
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<em>grouptype</em> values = type group-ID
|
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type = atom type (int)
|
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group-ID = group-ID for inserted atoms (string)
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<em>intra_energy</em> value = intramolecular energy (energy units)
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<em>tfac_insert</em> value = scale up/down temperature of inserted atoms (unitless)
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</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">
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<h2>Examples</h2>
|
|
<pre class="literal-block">
|
|
fix 2 gas gcmc 10 1000 1000 2 29494 298.0 -0.5 0.01
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fix 3 water gcmc 10 100 100 0 3456543 3.0 -2.5 0.1 mol my_one_water maxangle 180 full_energy
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fix 4 my_gas gcmc 1 10 10 1 123456543 300.0 -12.5 1.0 region disk
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</pre>
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</div>
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<div class="section" id="description">
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<h2>Description</h2>
|
|
<p>This fix performs grand canonical Monte Carlo (GCMC) exchanges of
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|
atoms or molecules of the given type with an imaginary ideal gas reservoir at
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|
the specified T and chemical potential (mu) as discussed in
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|
<a class="reference internal" href="fix_ti_spring.html#frenkel"><span class="std std-ref">(Frenkel)</span></a>. If used with the <a class="reference internal" href="fix_nh.html"><span class="doc">fix nvt</span></a> command,
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simulations in the grand canonical ensemble (muVT, constant chemical
|
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potential, constant volume, and constant temperature) can be
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performed. Specific uses include computing isotherms in microporous
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materials, or computing vapor-liquid coexistence curves.</p>
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<p>Every N timesteps the fix attempts a number of GCMC exchanges (insertions
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or deletions) of gas atoms or molecules of
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the given type between the simulation cell and the imaginary
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reservoir. It also attempts a number of Monte Carlo
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moves (translations and molecule rotations) of gas of the given type
|
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within the simulation cell or region. The average number of
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|
attempted GCMC exchanges is X. The average number of attempted MC moves is M.
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M should typically be chosen to be
|
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approximately equal to the expected number of gas atoms or molecules
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of the given type within the simulation cell or region,
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which will result in roughly one
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MC translation per atom or molecule per MC cycle.</p>
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|
<p>For MC moves of molecular gasses, rotations and translations are each
|
|
attempted with 50% probability. For MC moves of atomic gasses,
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translations are attempted 100% of the time. For MC exchanges of
|
|
either molecular or atomic gasses, deletions and insertions are each
|
|
attempted with 50% probability.</p>
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|
<p>All inserted particles are always assigned to two groups: the default group
|
|
“all” and the group specified in the fix gcmc command (which can also
|
|
be “all”). In addition, particles are also added to any groups specified
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|
by the <em>group</em> and <em>grouptype</em> keywords.
|
|
If inserted particles are individual atoms, they are
|
|
assigned the atom type given by the type argument. If they are molecules,
|
|
the type argument has no effect and must be set to zero. Instead,
|
|
the type of each atom in the inserted molecule is specified
|
|
in the file read by the <a class="reference internal" href="molecule.html"><span class="doc">molecule</span></a> command.</p>
|
|
<p>This fix cannot be used to perform MC insertions of gas atoms or
|
|
molecules other than the exchanged type, but MC deletions,
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|
translations, and rotations can be performed on any atom/molecule in
|
|
the fix group. All atoms in the simulation cell can be moved using
|
|
regular time integration translations, e.g. via
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|
<a class="reference internal" href="fix_nh.html"><span class="doc">fix nvt</span></a>, resulting in a hybrid GCMC+MD simulation. A
|
|
smaller-than-usual timestep size may be needed when running such a
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|
hybrid simulation, especially if the inserted molecules are not well
|
|
equilibrated.</p>
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|
<p>This command may optionally use the <em>region</em> keyword to define an
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|
exchange and move volume. The specified region must have been
|
|
previously defined with a <a class="reference internal" href="region.html"><span class="doc">region</span></a> command. It must be
|
|
defined with side = <em>in</em>. Insertion attempts occur only within the
|
|
specified region. For non-rectangular regions, random trial
|
|
points are generated within the rectangular bounding box until a point is found
|
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that lies inside the region. If no valid point is generated after 1000 trials,
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|
no insertion is performed, but it is counted as an attempted insertion.
|
|
Move and deletion attempt candidates are selected
|
|
from gas atoms or molecules within the region. If there are no candidates,
|
|
no move or deletion is performed, but it is counted as an attempt move
|
|
or deletion. If an attempted move places the atom or molecule center-of-mass outside
|
|
the specified region, a new attempted move is generated. This process is repeated
|
|
until the atom or molecule center-of-mass is inside the specified region.</p>
|
|
<p>If used with <a class="reference internal" href="fix_nh.html"><span class="doc">fix nvt</span></a>, the temperature of the imaginary
|
|
reservoir, T, should be set to be equivalent to the target temperature
|
|
used in fix nvt. Otherwise, the imaginary reservoir
|
|
will not be in thermal equilibrium with the simulation cell. Also,
|
|
it is important that the temperature used by fix nvt be dynamic,
|
|
which can be achieved as follows:</p>
|
|
<pre class="literal-block">
|
|
compute mdtemp mdatoms temp
|
|
compute_modify mdtemp dynamic yes
|
|
fix mdnvt mdatoms nvt temp 300.0 300.0 10.0
|
|
fix_modify mdnvt temp mdtemp
|
|
</pre>
|
|
<p>Note that neighbor lists are re-built every timestep that this fix is
|
|
invoked, so you should not set N to be too small. However, periodic
|
|
rebuilds are necessary in order to avoid dangerous rebuilds and missed
|
|
interactions. Specifically, avoid performing so many MC translations
|
|
per timestep that atoms can move beyond the neighbor list skin
|
|
distance. See the <a class="reference internal" href="neighbor.html"><span class="doc">neighbor</span></a> command for details.</p>
|
|
<p>When an atom or molecule is to be inserted, its
|
|
coordinates are chosen at a random position within the current
|
|
simulation cell or region, and new atom velocities are randomly chosen from
|
|
the specified temperature distribution given by T. The effective
|
|
temperature for new atom velocities can be increased or decreased
|
|
using the optional keyword <em>tfac_insert</em> (see below). Relative
|
|
coordinates for atoms in a molecule are taken from the template
|
|
molecule provided by the user. The center of mass of the molecule
|
|
is placed at the insertion point. The orientation of the molecule
|
|
is chosen at random by rotating about this point.</p>
|
|
<p>Individual atoms are inserted, unless the <em>mol</em> keyword is used. It
|
|
specifies a <em>template-ID</em> previously defined using the
|
|
<a class="reference internal" href="molecule.html"><span class="doc">molecule</span></a> command, which reads a file that defines the
|
|
molecule. The coordinates, atom types, charges, etc, as well as any
|
|
bond/angle/etc and special neighbor information for the molecule can
|
|
be specified in the molecule file. See the <a class="reference internal" href="molecule.html"><span class="doc">molecule</span></a>
|
|
command for details. The only settings required to be in this file
|
|
are the coordinates and types of atoms in the molecule.</p>
|
|
<p>When not using the <em>mol</em> keyword, you should ensure you do not delete
|
|
atoms that are bonded to other atoms, or LAMMPS will
|
|
soon generate an error when it tries to find bonded neighbors. LAMMPS will
|
|
warn you if any of the atoms eligible for deletion have a non-zero
|
|
molecule ID, but does not check for this at the time of deletion.</p>
|
|
<p>If you wish to insert molecules via the <em>mol</em> keyword, that will have
|
|
their bonds or angles constrained via SHAKE, use the <em>shake</em> keyword,
|
|
specifying as its value the ID of a separate <a class="reference internal" href="fix_shake.html"><span class="doc">fix shake</span></a> command which also appears in your input script.</p>
|
|
<p>Optionally, users may specify the maximum rotation angle for
|
|
molecular rotations using the <em>maxangle</em> keyword and specifying
|
|
the angle in degrees. Rotations are performed by generating a random
|
|
point on the unit sphere and a random rotation angle on the
|
|
range [0,maxangle). The molecule is then rotated by that angle about an
|
|
axis passing through the molecule center of mass. The axis is parallel
|
|
to the unit vector defined by the point on the unit sphere.
|
|
The same procedure is used for randomly rotating molecules when they
|
|
are inserted, except that the maximum angle is 360 degrees.</p>
|
|
<p>Note that fix GCMC does not use configurational bias
|
|
MC or any other kind of sampling of intramolecular degrees of freedom.
|
|
Inserted molecules can have different orientations, but they will all
|
|
have the same intramolecular configuration,
|
|
which was specified in the molecule command input.</p>
|
|
<p>For atomic gasses, inserted atoms have the specified atom type, but
|
|
deleted atoms are any atoms that have been inserted or that belong
|
|
to the user-specified fix group. For molecular gasses, exchanged
|
|
molecules use the same atom types as in the template molecule
|
|
supplied by the user. In both cases, exchanged
|
|
atoms/molecules are assigned to two groups: the default group “all”
|
|
and the group specified in the fix gcmc command (which can also be
|
|
“all”).</p>
|
|
<p>The gas reservoir pressure can be specified using the <em>pressure</em>
|
|
keyword, in which case the user-specified chemical potential is
|
|
ignored. For non-ideal gas reservoirs, the user may also specify the
|
|
fugacity coefficient using the <em>fugacity_coeff</em> keyword.</p>
|
|
<p>The <em>full_energy</em> option means that fix GCMC will compute the total
|
|
potential energy of the entire simulated system. The total system
|
|
energy before and after the proposed GCMC move is then used in the
|
|
Metropolis criterion to determine whether or not to accept the
|
|
proposed GCMC move. By default, this option is off, in which case
|
|
only partial energies are computed to determine the difference in
|
|
energy that would be caused by the proposed GCMC move.</p>
|
|
<p>The <em>full_energy</em> option is needed for systems with complicated
|
|
potential energy calculations, including the following:</p>
|
|
<ul class="simple">
|
|
<li>long-range electrostatics (kspace)</li>
|
|
<li>many-body pair styles</li>
|
|
<li>hybrid pair styles</li>
|
|
<li>eam pair styles</li>
|
|
<li>triclinic systems</li>
|
|
<li>need to include potential energy contributions from other fixes</li>
|
|
</ul>
|
|
<p>In these cases, LAMMPS will automatically apply the <em>full_energy</em>
|
|
keyword and issue a warning message.</p>
|
|
<p>When the <em>mol</em> keyword is used, the <em>full_energy</em> option also includes
|
|
the intramolecular energy of inserted and deleted molecules. If this
|
|
is not desired, the <em>intra_energy</em> keyword can be used to define an
|
|
amount of energy that is subtracted from the final energy when a molecule
|
|
is inserted, and added to the initial energy when a molecule is
|
|
deleted. For molecules that have a non-zero intramolecular energy, this
|
|
will ensure roughly the same behavior whether or not the <em>full_energy</em>
|
|
option is used.</p>
|
|
<p>Inserted atoms and molecules are assigned random velocities based on the
|
|
specified temperature T. Because the relative velocity of
|
|
all atoms in the molecule is zero, this may result in inserted molecules
|
|
that are systematically too cold. In addition, the intramolecular potential
|
|
energy of the inserted molecule may cause the kinetic energy
|
|
of the molecule to quickly increase or decrease after insertion.
|
|
The <em>tfac_insert</em> keyword allows the user to counteract these effects
|
|
by changing the temperature used to assign velocities to
|
|
inserted atoms and molecules by a constant factor. For a
|
|
particular application, some experimentation may be required
|
|
to find a value of <em>tfac_insert</em> that results in inserted molecules that
|
|
equilibrate quickly to the correct temperature.</p>
|
|
<p>Some fixes have an associated potential energy. Examples of such fixes
|
|
include: <a class="reference internal" href="fix_efield.html"><span class="doc">efield</span></a>, <a class="reference internal" href="fix_gravity.html"><span class="doc">gravity</span></a>,
|
|
<a class="reference internal" href="fix_addforce.html"><span class="doc">addforce</span></a>, <a class="reference internal" href="fix_langevin.html"><span class="doc">langevin</span></a>,
|
|
<a class="reference internal" href="fix_restrain.html"><span class="doc">restrain</span></a>, <a class="reference internal" href="fix_temp_berendsen.html"><span class="doc">temp/berendsen</span></a>,
|
|
<a class="reference internal" href="fix_temp_rescale.html"><span class="doc">temp/rescale</span></a>, and <a class="reference internal" href="fix_wall.html"><span class="doc">wall fixes</span></a>.
|
|
For that energy to be included in the total potential energy of the
|
|
system (the quantity used when performing GCMC moves),
|
|
you MUST enable the <a class="reference internal" href="fix_modify.html"><span class="doc">fix_modify</span></a> <em>energy</em> option for
|
|
that fix. The doc pages for individual <a class="reference internal" href="fix.html"><span class="doc">fix</span></a> commands
|
|
specify if this should be done.</p>
|
|
<p>Use the <em>charge</em> option to insert atoms with a user-specified point
|
|
charge. Note that doing so will cause the system to become non-neutral.
|
|
LAMMPS issues a warning when using long-range electrostatics (kspace)
|
|
with non-neutral systems. See the
|
|
<a class="reference internal" href="compute_group_group.html"><span class="doc">compute group/group</span></a> documentation for more
|
|
details about simulating non-neutral systems with kspace on.</p>
|
|
<p>Use of this fix typically will cause the number of atoms to fluctuate,
|
|
therefore, you will want to use the
|
|
<a class="reference internal" href="compute_modify.html"><span class="doc">compute_modify</span></a> command to insure that the
|
|
current number of atoms is used as a normalizing factor each time
|
|
temperature is computed. Here is the necessary command:</p>
|
|
<pre class="literal-block">
|
|
compute_modify thermo_temp dynamic yes
|
|
</pre>
|
|
<p>If LJ units are used, note that a value of 0.18292026 is used by this
|
|
fix as the reduced value for Planck’s constant. This value was
|
|
derived from LJ parameters for argon, where h* = h/sqrt(sigma^2 *
|
|
epsilon * mass), sigma = 3.429 angstroms, epsilon/k = 121.85 K, and
|
|
mass = 39.948 amu.</p>
|
|
<p>The <em>group</em> keyword assigns all inserted atoms to the <a class="reference internal" href="group.html"><span class="doc">group</span></a>
|
|
of the group-ID value. The <em>grouptype</em> keyword assigns all
|
|
inserted atoms of the specified type to the <a class="reference internal" href="group.html"><span class="doc">group</span></a>
|
|
of the group-ID value.</p>
|
|
<p><strong>Restart, fix_modify, output, run start/stop, minimize info:</strong></p>
|
|
<p>This fix writes the state of the fix to <a class="reference internal" href="restart.html"><span class="doc">binary restart files</span></a>. This includes information about the random
|
|
number generator seed, the next timestep for MC exchanges, etc. See
|
|
the <a class="reference internal" href="read_restart.html"><span class="doc">read_restart</span></a> command for info on how to
|
|
re-specify a fix in an input script that reads a restart file, so that
|
|
the operation of the fix continues in an uninterrupted fashion.</p>
|
|
<p>None of the <a class="reference internal" href="fix_modify.html"><span class="doc">fix_modify</span></a> options are relevant to this
|
|
fix.</p>
|
|
<p>This fix computes a global vector of length 8, 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>. The vector
|
|
values are the following global cumulative quantities:</p>
|
|
<ul class="simple">
|
|
<li>1 = translation attempts</li>
|
|
<li>2 = translation successes</li>
|
|
<li>3 = insertion attempts</li>
|
|
<li>4 = insertion successes</li>
|
|
<li>5 = deletion attempts</li>
|
|
<li>6 = deletion successes</li>
|
|
<li>7 = rotation attempts</li>
|
|
<li>8 = rotation successes</li>
|
|
</ul>
|
|
<p>The 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. This fix is not 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>This fix is part of the MC package. It is 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>
|
|
<p>Do not set “neigh_modify once yes” or else this fix will never be
|
|
called. Reneighboring is required.</p>
|
|
<p>Can be run in parallel, but aspects of the GCMC part will not scale
|
|
well in parallel. Only usable for 3D simulations.</p>
|
|
<p>Note that very lengthy simulations involving insertions/deletions of
|
|
billions of gas molecules may run out of atom or molecule IDs and
|
|
trigger an error, so it is better to run multiple shorter-duration
|
|
simulations. Likewise, very large molecules have not been tested
|
|
and may turn out to be problematic.</p>
|
|
<p>Use of multiple fix gcmc commands in the same input script can be
|
|
problematic if using a template molecule. The issue is that the
|
|
user-referenced template molecule in the second fix gcmc command
|
|
may no longer exist since it might have been deleted by the first
|
|
fix gcmc command. An existing template molecule will need to be
|
|
referenced by the user for each subsequent fix gcmc command.</p>
|
|
<p>Because molecule insertion does not work in combination with
|
|
fix rigid, simulataneous use of fix rigid or fix rigid/small
|
|
with this fix is not allowed.</p>
|
|
</div>
|
|
<div class="section" id="related-commands">
|
|
<h2>Related commands</h2>
|
|
<p><a class="reference internal" href="fix_atom_swap.html"><span class="doc">fix atom/swap</span></a>,
|
|
<a class="reference internal" href="fix_nh.html"><span class="doc">fix nvt</span></a>, <a class="reference internal" href="neighbor.html"><span class="doc">neighbor</span></a>,
|
|
<a class="reference internal" href="fix_deposit.html"><span class="doc">fix deposit</span></a>, <a class="reference internal" href="fix_evaporate.html"><span class="doc">fix evaporate</span></a>,
|
|
<a class="reference internal" href="delete_atoms.html"><span class="doc">delete_atoms</span></a></p>
|
|
</div>
|
|
<div class="section" id="default">
|
|
<h2>Default</h2>
|
|
<p>The option defaults are mol = no, maxangle = 10, full_energy = no,
|
|
except for the situations where full_energy is required, as
|
|
listed above.</p>
|
|
<hr class="docutils" />
|
|
<p id="frenkel"><strong>(Frenkel)</strong> Frenkel and Smit, Understanding Molecular Simulation,
|
|
Academic Press, London, 2002.</p>
|
|
</div>
|
|
</div>
|
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</div>
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</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_gld.html" class="btn btn-neutral float-right" title="fix gld command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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