forked from lijiext/lammps
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HTML
967 lines
79 KiB
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<title>pair_style bop command — LAMMPS documentation</title>
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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"><a class="reference internal" href="fixes.html">Fixes</a></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 current"><a class="reference internal" href="pairs.html">Pair Styles</a><ul class="current">
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<li class="toctree-l2"><a class="reference internal" href="pair_adp.html">pair_style adp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_adp.html#pair-style-adp-omp-command">pair_style adp/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_airebo.html">pair_style airebo command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_airebo.html#pair-style-airebo-omp-command">pair_style airebo/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_airebo.html#pair-style-airebo-morse-command">pair_style airebo/morse command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_airebo.html#pair-style-airebo-morse-omp-command">pair_style airebo/morse/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_airebo.html#pair-style-rebo-command">pair_style rebo command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_airebo.html#pair-style-rebo-omp-command">pair_style rebo/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_awpmd.html">pair_style awpmd/cut command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_beck.html">pair_style beck command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_beck.html#pair-style-beck-gpu-command">pair_style beck/gpu command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_beck.html#pair-style-beck-omp-command">pair_style beck/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_body.html">pair_style body command</a></li>
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<li class="toctree-l2 current"><a class="current reference internal" href="#">pair_style bop 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="pair_born.html">pair_style born command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_born.html#pair-style-born-omp-command">pair_style born/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_born.html#pair-style-born-gpu-command">pair_style born/gpu command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_born.html#pair-style-born-coul-long-command">pair_style born/coul/long command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_born.html#pair-style-born-coul-long-cs-command">pair_style born/coul/long/cs command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_born.html#pair-style-born-coul-long-gpu-command">pair_style born/coul/long/gpu command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_born.html#pair-style-born-coul-long-omp-command">pair_style born/coul/long/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_born.html#pair-style-born-coul-msm-command">pair_style born/coul/msm command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_born.html#pair-style-born-coul-msm-omp-command">pair_style born/coul/msm/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_born.html#pair-style-born-coul-wolf-command">pair_style born/coul/wolf command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_born.html#pair-style-born-coul-wolf-gpu-command">pair_style born/coul/wolf/gpu command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_born.html#pair-style-born-coul-wolf-omp-command">pair_style born/coul/wolf/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_brownian.html">pair_style brownian command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_brownian.html#pair-style-brownian-omp-command">pair_style brownian/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_brownian.html#pair-style-brownian-poly-command">pair_style brownian/poly command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_brownian.html#pair-style-brownian-poly-omp-command">pair_style brownian/poly/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_buck.html">pair_style buck command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-gpu-command">pair_style buck/gpu command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-intel-command">pair_style buck/intel command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-kk-command">pair_style buck/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-omp-command">pair_style buck/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-coul-cut-command">pair_style buck/coul/cut command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-coul-cut-gpu-command">pair_style buck/coul/cut/gpu command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-coul-cut-intel-command">pair_style buck/coul/cut/intel command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-coul-cut-kk-command">pair_style buck/coul/cut/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-coul-cut-omp-command">pair_style buck/coul/cut/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-coul-long-command">pair_style buck/coul/long command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-coul-long-cs-command">pair_style buck/coul/long/cs command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-coul-long-gpu-command">pair_style buck/coul/long/gpu command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-coul-long-intel-command">pair_style buck/coul/long/intel command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-coul-long-kk-command">pair_style buck/coul/long/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-coul-long-omp-command">pair_style buck/coul/long/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-coul-msm-command">pair_style buck/coul/msm command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-coul-msm-omp-command">pair_style buck/coul/msm/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_buck_long.html">pair_style buck/long/coul/long command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_buck_long.html#pair-style-buck-long-coul-long-omp-command">pair_style buck/long/coul/long/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_charmm.html">pair_style lj/charmm/coul/charmm command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_charmm.html#pair-style-lj-charmm-coul-charmm-omp-command">pair_style lj/charmm/coul/charmm/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_charmm.html#pair-style-lj-charmm-coul-charmm-implicit-command">pair_style lj/charmm/coul/charmm/implicit command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_charmm.html#pair-style-lj-charmm-coul-charmm-implicit-omp-command">pair_style lj/charmm/coul/charmm/implicit/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_charmm.html#pair-style-lj-charmm-coul-long-command">pair_style lj/charmm/coul/long command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_charmm.html#pair-style-lj-charmm-coul-long-gpu-command">pair_style lj/charmm/coul/long/gpu command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_charmm.html#pair-style-lj-charmm-coul-long-intel-command">pair_style lj/charmm/coul/long/intel command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_charmm.html#pair-style-lj-charmm-coul-long-opt-command">pair_style lj/charmm/coul/long/opt command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_charmm.html#pair-style-lj-charmm-coul-long-omp-command">pair_style lj/charmm/coul/long/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_charmm.html#pair-style-lj-charmm-coul-msm-command">pair_style lj/charmm/coul/msm command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_charmm.html#pair-style-lj-charmm-coul-msm-omp-command">pair_style lj/charmm/coul/msm/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_class2.html">pair_style lj/class2 command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_class2.html#pair-style-lj-class2-gpu-command">pair_style lj/class2/gpu command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_class2.html#pair-style-lj-class2-kk-command">pair_style lj/class2/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_class2.html#pair-style-lj-class2-omp-command">pair_style lj/class2/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_class2.html#pair-style-lj-class2-coul-cut-command">pair_style lj/class2/coul/cut command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_class2.html#pair-style-lj-class2-coul-cut-kk-command">pair_style lj/class2/coul/cut/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_class2.html#pair-style-lj-class2-coul-cut-omp-command">pair_style lj/class2/coul/cut/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_class2.html#pair-style-lj-class2-coul-long-command">pair_style lj/class2/coul/long command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_class2.html#pair-style-lj-class2-coul-long-gpu-command">pair_style lj/class2/coul/long/gpu command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_class2.html#pair-style-lj-class2-coul-long-kk-command">pair_style lj/class2/coul/long/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_class2.html#pair-style-lj-class2-coul-long-omp-command">pair_style lj/class2/coul/long/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_colloid.html">pair_style colloid command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_colloid.html#pair-style-colloid-gpu-command">pair_style colloid/gpu command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_colloid.html#pair-style-colloid-omp-command">pair_style colloid/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_comb.html">pair_style comb command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_comb.html#pair-style-comb-omp-command">pair_style comb/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_comb.html#pair-style-comb3-command">pair_style comb3 command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul.html">pair_style coul/cut command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-cut-gpu-command">pair_style coul/cut/gpu command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-cut-kk-command">pair_style coul/cut/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-cut-omp-command">pair_style coul/cut/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-debye-command">pair_style coul/debye command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-debye-gpu-command">pair_style coul/debye/gpu command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-debye-kk-command">pair_style coul/debye/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-debye-omp-command">pair_style coul/debye/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-dsf-command">pair_style coul/dsf command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-dsf-gpu-command">pair_style coul/dsf/gpu command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-dsf-kk-command">pair_style coul/dsf/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-dsf-omp-command">pair_style coul/dsf/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-long-command">pair_style coul/long command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-long-cs-command">pair_style coul/long/cs command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-long-omp-command">pair_style coul/long/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-long-gpu-command">pair_style coul/long/gpu command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-long-kk-command">pair_style coul/long/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-msm-command">pair_style coul/msm command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-msm-omp-command">pair_style coul/msm/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-streitz-command">pair_style coul/streitz command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-wolf-command">pair_style coul/wolf command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-wolf-kk-command">pair_style coul/wolf/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-wolf-omp-command">pair_style coul/wolf/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-tip4p-cut-command">pair_style tip4p/cut command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-tip4p-long-command">pair_style tip4p/long command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-tip4p-cut-omp-command">pair_style tip4p/cut/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-tip4p-long-omp-command">pair_style tip4p/long/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul_diel.html">pair_style coul/diel command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul_diel.html#pair-style-coul-diel-omp-command">pair_style coul/diel/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_cs.html">pair_style born/coul/long/cs command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_cs.html#pair-style-buck-coul-long-cs-command">pair_style buck/coul/long/cs command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_dipole.html">pair_style lj/cut/dipole/cut command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_dipole.html#pair-style-lj-cut-dipole-cut-gpu-command">pair_style lj/cut/dipole/cut/gpu command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_dipole.html#pair-style-lj-cut-dipole-cut-omp-command">pair_style lj/cut/dipole/cut/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_dipole.html#pair-style-lj-sf-dipole-sf-command">pair_style lj/sf/dipole/sf command</a></li>
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|
<li class="toctree-l2"><a class="reference internal" href="pair_dipole.html#pair-style-lj-sf-dipole-sf-gpu-command">pair_style lj/sf/dipole/sf/gpu command</a></li>
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|
<li class="toctree-l2"><a class="reference internal" href="pair_dipole.html#pair-style-lj-sf-dipole-sf-omp-command">pair_style lj/sf/dipole/sf/omp command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_dipole.html#pair-style-lj-cut-dipole-long-command">pair_style lj/cut/dipole/long command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_dipole.html#pair-style-lj-long-dipole-long-command">pair_style lj/long/dipole/long command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_dpd.html">pair_style dpd command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_dpd.html#pair-style-dpd-gpu-command">pair_style dpd/gpu command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_dpd.html#pair-style-dpd-omp-command">pair_style dpd/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_dpd.html#pair-style-dpd-tstat-command">pair_style dpd/tstat command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_dpd.html#pair-style-dpd-tstat-gpu-command">pair_style dpd/tstat/gpu command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_dpd.html#pair-style-dpd-tstat-omp-command">pair_style dpd/tstat/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_dpd_fdt.html">pair_style dpd/fdt command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_dpd_fdt.html#pair-style-dpd-fdt-energy-command">pair_style dpd/fdt/energy command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_dsmc.html">pair_style dsmc command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_eam.html">pair_style eam command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-gpu-command">pair_style eam/gpu command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-kk-command">pair_style eam/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-omp-command">pair_style eam/omp command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-opt-command">pair_style eam/opt command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-alloy-command">pair_style eam/alloy command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-alloy-gpu-command">pair_style eam/alloy/gpu command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-alloy-kk-command">pair_style eam/alloy/kk command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-alloy-omp-command">pair_style eam/alloy/omp command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-alloy-opt-command">pair_style eam/alloy/opt command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-cd-command">pair_style eam/cd command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-cd-omp-command">pair_style eam/cd/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-fs-command">pair_style eam/fs command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-fs-gpu-command">pair_style eam/fs/gpu command</a></li>
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|
<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-fs-kk-command">pair_style eam/fs/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-fs-omp-command">pair_style eam/fs/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-fs-opt-command">pair_style eam/fs/opt command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_edip.html">pair_style edip command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_eff.html">pair_style eff/cut command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_eim.html">pair_style eim command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_eim.html#pair-style-eim-omp-command">pair_style eim/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_exp6_rx.html">pair_style exp6/rx command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_gauss.html">pair_style gauss command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_gauss.html#pair-style-gauss-gpu-command">pair_style gauss/gpu command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_gauss.html#pair-style-gauss-omp-command">pair_style gauss/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_gauss.html#pair-style-gauss-cut-command">pair_style gauss/cut command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_gauss.html#pair-style-gauss-cut-omp-command">pair_style gauss/cut/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_gayberne.html">pair_style gayberne command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_gayberne.html#pair-style-gayberne-gpu-command">pair_style gayberne/gpu command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_gayberne.html#pair-style-gayberne-intel-command">pair_style gayberne/intel command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_gayberne.html#pair-style-gayberne-omp-command">pair_style gayberne/omp command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_gran.html">pair_style gran/hooke command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_gran.html#pair-style-gran-omp-command">pair_style gran/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_gran.html#pair-style-gran-hooke-history-command">pair_style gran/hooke/history command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_gran.html#pair-style-gran-hooke-history-omp-command">pair_style gran/hooke/history/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_gran.html#pair-style-gran-hertz-history-command">pair_style gran/hertz/history command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_gran.html#pair-style-gran-hertz-history-omp-command">pair_style gran/hertz/history/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_gromacs.html">pair_style lj/gromacs command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_gromacs.html#pair-style-lj-gromacs-gpu-command">pair_style lj/gromacs/gpu command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_gromacs.html#pair-style-lj-gromacs-omp-command">pair_style lj/gromacs/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_gromacs.html#pair-style-lj-gromacs-coul-gromacs-command">pair_style lj/gromacs/coul/gromacs command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_gromacs.html#pair-style-lj-gromacs-coul-gromacs-omp-command">pair_style lj/gromacs/coul/gromacs/omp command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_hbond_dreiding.html">pair_style hbond/dreiding/lj command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_hbond_dreiding.html#pair-style-hbond-dreiding-lj-omp-command">pair_style hbond/dreiding/lj/omp command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_hbond_dreiding.html#pair-style-hbond-dreiding-morse-command">pair_style hbond/dreiding/morse command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_hbond_dreiding.html#pair-style-hbond-dreiding-morse-omp-command">pair_style hbond/dreiding/morse/omp command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_hybrid.html">pair_style hybrid command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_hybrid.html#pair-style-hybrid-omp-command">pair_style hybrid/omp command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_hybrid.html#pair-style-hybrid-overlay-command">pair_style hybrid/overlay command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_hybrid.html#pair-style-hybrid-overlay-omp-command">pair_style hybrid/overlay/omp command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_kim.html">pair_style kim command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lcbop.html">pair_style lcbop command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_line_lj.html">pair_style line/lj command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_list.html">pair_style list command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj.html">pair_style lj/cut command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-gpu-command">pair_style lj/cut/gpu command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-intel-command">pair_style lj/cut/intel command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-kk-command">pair_style lj/cut/kk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-opt-command">pair_style lj/cut/opt command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-omp-command">pair_style lj/cut/omp command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-cut-command">pair_style lj/cut/coul/cut command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-cut-gpu-command">pair_style lj/cut/coul/cut/gpu command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-cut-omp-command">pair_style lj/cut/coul/cut/omp command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-debye-command">pair_style lj/cut/coul/debye command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-debye-gpu-command">pair_style lj/cut/coul/debye/gpu command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-debye-kk-command">pair_style lj/cut/coul/debye/kk command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-debye-omp-command">pair_style lj/cut/coul/debye/omp command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-dsf-command">pair_style lj/cut/coul/dsf command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-dsf-gpu-command">pair_style lj/cut/coul/dsf/gpu command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-dsf-kk-command">pair_style lj/cut/coul/dsf/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-dsf-omp-command">pair_style lj/cut/coul/dsf/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-long-command">pair_style lj/cut/coul/long command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-long-cs-command">pair_style lj/cut/coul/long/cs command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-long-gpu-command">pair_style lj/cut/coul/long/gpu command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-long-intel-command">pair_style lj/cut/coul/long/intel command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-long-opt-command">pair_style lj/cut/coul/long/opt command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-long-omp-command">pair_style lj/cut/coul/long/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-msm-command">pair_style lj/cut/coul/msm command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-msm-gpu-command">pair_style lj/cut/coul/msm/gpu command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-coul-msm-omp-command">pair_style lj/cut/coul/msm/omp command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-tip4p-cut-command">pair_style lj/cut/tip4p/cut command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-tip4p-cut-omp-command">pair_style lj/cut/tip4p/cut/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-tip4p-long-command">pair_style lj/cut/tip4p/long command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-tip4p-long-omp-command">pair_style lj/cut/tip4p/long/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_lj.html#pair-style-lj-cut-tip4p-long-opt-command">pair_style lj/cut/tip4p/long/opt command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_lj96.html">pair_style lj96/cut command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_lj96.html#pair-style-lj96-cut-gpu-command">pair_style lj96/cut/gpu command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_lj96.html#pair-style-lj96-cut-omp-command">pair_style lj96/cut/omp command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_lj_cubic.html">pair_style lj/cubic command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_lj_cubic.html#pair-style-lj-cubic-gpu-command">pair_style lj/cubic/gpu command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_lj_cubic.html#pair-style-lj-cubic-omp-command">pair_style lj/cubic/omp command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html">pair_style lj/expand command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-gpu-command">pair_style lj/expand/gpu command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html#pair-style-lj-expand-omp-command">pair_style lj/expand/omp command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-omp-command">pair_style lj/long/coul/long/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-coul-long-opt-command">pair_style lj/long/coul/long/opt command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html#pair-style-lj-sf-omp-command">pair_style lj/sf/omp command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html#pair-style-lj-smooth-omp-command">pair_style lj/smooth/omp command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html#pair-style-lj-smooth-linear-omp-command">pair_style lj/smooth/linear/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_lj_soft.html">pair_style lj/cut/soft command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_lj_soft.html#pair-style-lj-cut-soft-omp-command">pair_style lj/cut/soft/omp command</a></li>
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|
<li class="toctree-l2"><a class="reference internal" href="pair_lj_soft.html#pair-style-lj-cut-coul-cut-soft-command">pair_style lj/cut/coul/cut/soft command</a></li>
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|
<li class="toctree-l2"><a class="reference internal" href="pair_lj_soft.html#pair-style-lj-cut-coul-cut-soft-omp-command">pair_style lj/cut/coul/cut/soft/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj_soft.html#pair-style-lj-cut-coul-long-soft-command">pair_style lj/cut/coul/long/soft command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj_soft.html#pair-style-lj-cut-coul-long-soft-omp-command">pair_style lj/cut/coul/long/soft/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj_soft.html#pair-style-lj-cut-tip4p-long-soft-command">pair_style lj/cut/tip4p/long/soft command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj_soft.html#pair-style-lj-cut-tip4p-long-soft-omp-command">pair_style lj/cut/tip4p/long/soft/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj_soft.html#pair-style-lj-charmm-coul-long-soft-command">pair_style lj/charmm/coul/long/soft command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj_soft.html#pair-style-lj-charmm-coul-long-soft-omp-command">pair_style lj/charmm/coul/long/soft/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj_soft.html#pair-style-coul-cut-soft-command">pair_style coul/cut/soft command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj_soft.html#pair-style-coul-cut-soft-omp-command">pair_style coul/cut/soft/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj_soft.html#pair-style-coul-long-soft-command">pair_style coul/long/soft command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj_soft.html#pair-style-coul-long-soft-omp-command">pair_style coul/long/soft/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj_soft.html#pair-style-tip4p-long-soft-command">pair_style tip4p/long/soft command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj_soft.html#pair-style-tip4p-long-soft-omp-command">pair_style tip4p/long/soft/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lubricate.html">pair_style lubricate command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lubricate.html#pair-style-lubricate-omp-command">pair_style lubricate/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lubricate.html#pair-style-lubricate-poly-command">pair_style lubricate/poly command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lubricate.html#pair-style-lubricate-poly-omp-command">pair_style lubricate/poly/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lubricateU.html">pair_style lubricateU command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lubricateU.html#pair-style-lubricateu-poly-command">pair_style lubricateU/poly command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_mdf.html">pair_style lj/mdf command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_mdf.html#pair-style-buck-mdf-command">pair_style buck/mdf command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_mdf.html#pair-style-lennard-mdf-command">pair_style lennard/mdf command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_meam.html">pair_style meam command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_meam_spline.html">pair_style meam/spline</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_meam_spline.html#pair-style-meam-spline-omp">pair_style meam/spline/omp</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_meam_sw_spline.html">pair_style meam/sw/spline</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_meam_sw_spline.html#pair-style-meam-sw-spline-omp">pair_style meam/sw/spline/omp</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_mgpt.html">pair_style mgpt command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_mie.html">pair_style mie/cut command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_mie.html#pair-style-mie-cut-gpu-command">pair_style mie/cut/gpu command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_morse.html">pair_style morse command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_morse.html#pair-style-morse-gpu-command">pair_style morse/gpu command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_morse.html#pair-style-morse-omp-command">pair_style morse/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_morse.html#pair-style-morse-opt-command">pair_style morse/opt command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_morse.html#pair-style-morse-smooth-linear-command">pair_style morse/smooth/linear command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_morse.html#pair-style-morse-smooth-linear-omp-command">pair_style morse/smooth/linear/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_morse.html#pair-style-morse-soft-command">pair_style morse/soft command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_multi_lucy.html">pair_style multi/lucy command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_multi_lucy_rx.html">pair_style multi/lucy/rx command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_nb3b_harmonic.html">pair_style nb3b/harmonic command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_nb3b_harmonic.html#pair-style-nb3b-harmonic-omp-command">pair_style nb3b/harmonic/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_nm.html">pair_style nm/cut command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_nm.html#pair-style-nm-cut-coul-cut-command">pair_style nm/cut/coul/cut command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_nm.html#pair-style-nm-cut-coul-long-command">pair_style nm/cut/coul/long command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_nm.html#pair-style-nm-cut-omp-command">pair_style nm/cut/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_nm.html#pair-style-nm-cut-coul-cut-omp-command">pair_style nm/cut/coul/cut/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_nm.html#pair-style-nm-cut-coul-long-omp-command">pair_style nm/cut/coul/long/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_none.html">pair_style none command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_peri.html">pair_style peri/pmb command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_peri.html#pair-style-peri-pmb-omp-command">pair_style peri/pmb/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_peri.html#pair-style-peri-lps-command">pair_style peri/lps command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_peri.html#pair-style-peri-lps-omp-command">pair_style peri/lps/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_peri.html#pair-style-peri-ves-command">pair_style peri/ves command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_peri.html#pair-style-peri-eps-command">pair_style peri/eps command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_polymorphic.html">pair_style polymorphic command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_quip.html">pair_style quip command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_reax.html">pair_style reax command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_reax_c.html">pair_style reax/c command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_reax_c.html#pair-style-reax-c-kk-command">pair_style reax/c/kk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-gpu-command">pair_style resquared/gpu command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_resquared.html#pair-style-resquared-omp-command">pair_style resquared/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_sdk.html">pair_style lj/sdk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_sdk.html#pair-style-lj-sdk-gpu-command">pair_style lj/sdk/gpu command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_sdk.html#pair-style-lj-sdk-kk-command">pair_style lj/sdk/kk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_sdk.html#pair-style-lj-sdk-omp-command">pair_style lj/sdk/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_sdk.html#pair-style-lj-sdk-coul-long-command">pair_style lj/sdk/coul/long command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_sdk.html#pair-style-lj-sdk-coul-long-gpu-command">pair_style lj/sdk/coul/long/gpu command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_sdk.html#pair-style-lj-sdk-coul-long-omp-command">pair_style lj/sdk/coul/long/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_smd_hertz.html">pair_style smd/hertz command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_smd_tlsph.html">pair_style smd/tlsph command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_smd_triangulated_surface.html">pair_style smd/tri_surface command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_smd_ulsph.html">pair_style smd/ulsph command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_smtbq.html">pair_style smtbq command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_snap.html">pair_style snap command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_soft.html">pair_style soft command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_soft.html#pair-style-soft-gpu-command">pair_style soft/gpu command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_soft.html#pair-style-soft-omp-command">pair_style soft/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_sph_heatconduction.html">pair_style sph/heatconduction command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_sph_idealgas.html">pair_style sph/idealgas command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_sph_lj.html">pair_style sph/lj command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_sph_rhosum.html">pair_style sph/rhosum command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_sph_taitwater.html">pair_style sph/taitwater command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_sph_taitwater_morris.html">pair_style sph/taitwater/morris command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_srp.html">pair_style srp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_sw.html">pair_style sw command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_sw.html#pair-style-sw-gpu-command">pair_style sw/gpu command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_sw.html#pair-style-sw-intel-command">pair_style sw/intel command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_sw.html#pair-style-sw-kk-command">pair_style sw/kk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_sw.html#pair-style-sw-omp-command">pair_style sw/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_table.html">pair_style table command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_table.html#pair-style-table-gpu-command">pair_style table/gpu command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_table.html#pair-style-table-kk-command">pair_style table/kk command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_table.html#pair-style-table-omp-command">pair_style table/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_table_rx.html">pair_style table/rx command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_tersoff.html">pair_style tersoff command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_tersoff.html#pair-style-tersoff-table-command">pair_style tersoff/table command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_tersoff.html#pair-style-tersoff-gpu">pair_style tersoff/gpu</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_tersoff.html#pair-style-tersoff-intel">pair_style tersoff/intel</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_tersoff.html#pair-style-tersoff-kk">pair_style tersoff/kk</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_tersoff.html#pair-style-tersoff-omp">pair_style tersoff/omp</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_tersoff.html#pair-style-tersoff-table-omp-command">pair_style tersoff/table/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_tersoff_mod.html">pair_style tersoff/mod command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_tersoff_mod.html#pair-style-tersoff-mod-gpu-command">pair_style tersoff/mod/gpu command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_tersoff_mod.html#pair-style-tersoff-mod-kk-command">pair_style tersoff/mod/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_tersoff_mod.html#pair-style-tersoff-mod-omp-command">pair_style tersoff/mod/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_tersoff_zbl.html">pair_style tersoff/zbl command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_tersoff_zbl.html#pair-style-tersoff-zbl-gpu-command">pair_style tersoff/zbl/gpu command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_tersoff_zbl.html#pair-style-tersoff-zbl-kk-command">pair_style tersoff/zbl/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_tersoff_zbl.html#pair-style-tersoff-zbl-omp-command">pair_style tersoff/zbl/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_thole.html">pair_style thole command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-command">pair_style lj/cut/thole/long command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_yukawa.html">pair_style yukawa command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_yukawa.html#pair-style-yukawa-gpu-command">pair_style yukawa/gpu command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_yukawa.html#pair-style-yukawa-omp-command">pair_style yukawa/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_yukawa_colloid.html">pair_style yukawa/colloid command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_yukawa_colloid.html#pair-style-yukawa-colloid-gpu-command">pair_style yukawa/colloid/gpu command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_yukawa_colloid.html#pair-style-yukawa-colloid-omp-command">pair_style yukawa/colloid/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_zbl.html">pair_style zbl command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_zbl.html#pair-style-zbl-gpu-command">pair_style zbl/gpu command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_zbl.html#pair-style-zbl-omp-command">pair_style zbl/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_zero.html">pair_style zero 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="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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<a href="pair_born.html" class="btn btn-neutral float-right" title="pair_style born command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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<a href="pair_body.html" class="btn btn-neutral" title="pair_style body command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
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</div>
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</div>
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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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|
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<div class="section" id="pair-style-bop-command">
|
|
<span id="index-0"></span><h1>pair_style bop command</h1>
|
|
<div class="section" id="syntax">
|
|
<h2>Syntax</h2>
|
|
<pre class="literal-block">
|
|
pair_style bop keyword ...
|
|
</pre>
|
|
<ul class="simple">
|
|
<li>zero or more keywords may be appended</li>
|
|
<li>keyword = <em>save</em></li>
|
|
</ul>
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">save</span> <span class="o">=</span> <span class="n">pre</span><span class="o">-</span><span class="n">compute</span> <span class="ow">and</span> <span class="n">save</span> <span class="n">some</span> <span class="n">values</span>
|
|
</pre></div>
|
|
</div>
|
|
</div>
|
|
<div class="section" id="examples">
|
|
<h2>Examples</h2>
|
|
<pre class="literal-block">
|
|
pair_style bop
|
|
pair_coeff * * ../potentials/CdTe_bop Cd Te
|
|
pair_style bop save
|
|
pair_coeff * * ../potentials/CdTe.bop.table Cd Te Te
|
|
comm_modify cutoff 14.70
|
|
</pre>
|
|
</div>
|
|
<div class="section" id="description">
|
|
<h2>Description</h2>
|
|
<p>The <em>bop</em> pair style computes Bond-Order Potentials (BOP) based on
|
|
quantum mechanical theory incorporating both sigma and pi bondings.
|
|
By analytically deriving the BOP from quantum mechanical theory its
|
|
transferability to different phases can approach that of quantum
|
|
mechanical methods. This potential is similar to the original BOP
|
|
developed by Pettifor (<a class="reference internal" href="#pettifor-1"><span class="std std-ref">Pettifor_1</span></a>,
|
|
<a class="reference internal" href="#pettifor-2"><span class="std std-ref">Pettifor_2</span></a>, <a class="reference internal" href="#pettifor-3"><span class="std std-ref">Pettifor_3</span></a>) and later updated
|
|
by Murdick, Zhou, and Ward (<a class="reference internal" href="#murdick"><span class="std std-ref">Murdick</span></a>, <a class="reference internal" href="#ward"><span class="std std-ref">Ward</span></a>).
|
|
Currently, BOP potential files for these systems are provided with
|
|
LAMMPS: AlCu, CCu, CdTe, CdTeSe, CdZnTe, CuH, GaAs. A sysstem with
|
|
only a subset of these elements, including a single element (e.g. C or
|
|
Cu or Al or Ga or Zn or CdZn), can also be modeled by using the
|
|
appropriate alloy file and assigning all atom types to the
|
|
singleelement or subset of elements via the pair_coeff command, as
|
|
discussed below.</p>
|
|
<p>The BOP potential consists of three terms:</p>
|
|
<img alt="_images/pair_bop.jpg" class="align-center" src="_images/pair_bop.jpg" />
|
|
<p>where phi_ij(r_ij) is a short-range two-body function representing the
|
|
repulsion between a pair of ion cores, beta_(sigma,ij)(r_ij) and
|
|
beta_(sigma,ij)(r_ij) are respectively sigma and pi bond ingtegrals,
|
|
THETA_(sigma,ij) and THETA_(pi,ij) are sigma and pi bond-orders, and
|
|
U_prom is the promotion energy for sp-valent systems.</p>
|
|
<p>The detailed formulas for this potential are given in Ward
|
|
(<a class="reference internal" href="#ward"><span class="std std-ref">Ward</span></a>); here we provide only a brief description.</p>
|
|
<p>The repulsive energy phi_ij(r_ij) and the bond integrals
|
|
beta_(sigma,ij)(r_ij) and beta_(phi,ij)(r_ij) are functions of the
|
|
interatomic distance r_ij between atom i and j. Each of these
|
|
potentials has a smooth cutoff at a radius of r_(cut,ij). These
|
|
smooth cutoffs ensure stable behavior at situations with high sampling
|
|
near the cutoff such as melts and surfaces.</p>
|
|
<p>The bond-orders can be viewed as environment-dependent local variables
|
|
that are ij bond specific. The maximum value of the sigma bond-order
|
|
(THETA_sigma) is 1, while that of the pi bond-order (THETA_pi) is 2,
|
|
attributing to a maximum value of the total bond-order
|
|
(THETA_sigma+THETA_pi) of 3. The sigma and pi bond-orders reflect the
|
|
ubiquitous single-, double-, and triple- bond behavior of
|
|
chemistry. Their analytical expressions can be derived from tight-
|
|
binding theory by recursively expanding an inter-site Green’s function
|
|
as a continued fraction. To accurately represent the bonding with a
|
|
computationally efficient potential formulation suitable for MD
|
|
simulations, the derived BOP only takes (and retains) the first two
|
|
levels of the recursive representations for both the sigma and the pi
|
|
bond-orders. Bond-order terms can be understood in terms of molecular
|
|
orbital hopping paths based upon the Cyrot-Lackmann theorem
|
|
(<a class="reference internal" href="#pettifor-1"><span class="std std-ref">Pettifor_1</span></a>). The sigma bond-order with a half-full
|
|
valence shell is used to interpolate the bond-order expressiont that
|
|
incorporated explicite valance band filling. This pi bond-order
|
|
expression also contains also contains a three-member ring term that
|
|
allows implementation of an asymmetric density of states, which helps
|
|
to either stabilize or destabilize close-packed structures. The pi
|
|
bond-order includes hopping paths of length 4. This enables the
|
|
incorporation of dihedral angles effects.</p>
|
|
<div class="admonition note">
|
|
<p class="first admonition-title">Note</p>
|
|
<p class="last">Note that unlike for other potentials, cutoffs for BOP
|
|
potentials are not set in the pair_style or pair_coeff command; they
|
|
are specified in the BOP potential files themselves. Likewise, the
|
|
BOP potential files list atomic masses; thus you do not need to use
|
|
the <a class="reference internal" href="mass.html"><span class="doc">mass</span></a> command to specify them. Note that for BOP
|
|
potentials with hydrogen, you will likely want to set the mass of H
|
|
atoms to be 10x or 20x larger to avoid having to use a tiny timestep.
|
|
You can do this by using the <a class="reference internal" href="mass.html"><span class="doc">mass</span></a> command after using the
|
|
<a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a> command to read the BOP potential
|
|
file.</p>
|
|
</div>
|
|
<p>One option can be specified as a keyword with the pair_style command.</p>
|
|
<p>The <em>save</em> keyword gives you the option to calculate in advance and
|
|
store a set of distances, angles, and derivatives of angles. The
|
|
default is to not do this, but to calculate them on-the-fly each time
|
|
they are needed. The former may be faster, but takes more memory.
|
|
The latter requires less memory, but may be slower. It is best to
|
|
test this option to optimize the speed of BOP for your particular
|
|
system configuration.</p>
|
|
<hr class="docutils" />
|
|
<p>Only a single pair_coeff command is used with the <em>bop</em> style which
|
|
specifies a BOP potential file, with parameters for all needed
|
|
elements. These are mapped to LAMMPS atom types by specifying
|
|
N additional arguments after the filename in the pair_coeff command,
|
|
where N is the number of LAMMPS atom types:</p>
|
|
<ul class="simple">
|
|
<li>filename</li>
|
|
<li>N element names = mapping of BOP elements to atom types</li>
|
|
</ul>
|
|
<p>As an example, imagine the CdTe.bop file has BOP values for Cd
|
|
and Te. If your LAMMPS simulation has 4 atoms types and you want the
|
|
1st 3 to be Cd, and the 4th to be Te, you would use the following
|
|
pair_coeff command:</p>
|
|
<pre class="literal-block">
|
|
pair_coeff * * CdTe Cd Cd Cd Te
|
|
</pre>
|
|
<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
|
|
The first three Cd arguments map LAMMPS atom types 1,2,3 to the Cd
|
|
element in the BOP file. The final Te argument maps LAMMPS atom type
|
|
4 to the Te element in the BOP file.</p>
|
|
<p>BOP files in the <em>potentials</em> directory of the LAMMPS distribution
|
|
have a ”.bop” suffix. The potentials are in tabulated form containing
|
|
pre-tabulated pair functions for phi_ij(r_ij), beta_(sigma,ij)(r_ij),
|
|
and beta_pi,ij)(r_ij).</p>
|
|
<p>The parameters/coefficients format for the different kinds of BOP
|
|
files are given below with variables matching the formulation of Ward
|
|
(<a class="reference internal" href="#ward"><span class="std std-ref">Ward</span></a>) and Zhou (<a class="reference internal" href="pair_polymorphic.html#zhou"><span class="std std-ref">Zhou</span></a>). Each header line containing a
|
|
”:” is preceded by a blank line.</p>
|
|
<hr class="docutils" />
|
|
<p><strong>No angular table file format</strong>:</p>
|
|
<p>The parameters/coefficients format for the BOP potentials input file
|
|
containing pre-tabulated functions of g is given below with variables
|
|
matching the formulation of Ward (<a class="reference internal" href="#ward"><span class="std std-ref">Ward</span></a>). This format also
|
|
assumes the angular functions have the formulation of (<a class="reference internal" href="#ward"><span class="std std-ref">Ward</span></a>).</p>
|
|
<ul class="simple">
|
|
<li>Line 1: # elements N</li>
|
|
</ul>
|
|
<p>The first line is followed by N lines containing the atomic
|
|
number, mass, and element symbol of each element.</p>
|
|
<p>Following the definition of the elements several global variables for
|
|
the tabulated functions are given.</p>
|
|
<ul class="simple">
|
|
<li>Line 1: nr, nBOt (nr is the number of divisions the radius is broken
|
|
into for function tables and MUST be a factor of 5; nBOt is the number
|
|
of divisions for the tabulated values of THETA_(S,ij)</li>
|
|
<li>Line 2: delta_1-delta_7 (if all are not used in the particular</li>
|
|
<li>formulation, set unused values to 0.0)</li>
|
|
</ul>
|
|
<p>Following this N lines for e_1-e_N containing p_pi.</p>
|
|
<ul class="simple">
|
|
<li>Line 3: p_pi (for e_1)</li>
|
|
<li>Line 4: p_pi (for e_2 and continues to e_N)</li>
|
|
</ul>
|
|
<p>The next section contains several pair constants for the number of
|
|
interaction types e_i-e_j, with i=1->N, j=i->N</p>
|
|
<ul class="simple">
|
|
<li>Line 1: r_cut (for e_1-e_1 interactions)</li>
|
|
<li>Line 2: c_sigma, a_sigma, c_pi, a_pi</li>
|
|
<li>Line 3: delta_sigma, delta_pi</li>
|
|
<li>Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of
|
|
the previous section but is interaction type dependent)</li>
|
|
</ul>
|
|
<p>The next section contains a line for each three body interaction type
|
|
e_j-e_i-e_k with i=0->N, j=0->N, k=j->N</p>
|
|
<ul class="simple">
|
|
<li>Line 1: g_(sigma0), g_(sigma1), g_(sigma2) (These are coefficients for
|
|
g_(sigma,jik)(THETA_ijk) for e_1-e_1-e_1 interaction. <a class="reference internal" href="#ward"><span class="std std-ref">Ward</span></a>
|
|
contains the full expressions for the constants as functions of
|
|
b_(sigma,ijk), p_(sigma,ijk), u_(sigma,ijk))</li>
|
|
<li>Line 2: g_(sigma0), g_(sigma1), g_(sigma2) (for e_1-e_1-e_2)</li>
|
|
</ul>
|
|
<p>The next section contains a block for each interaction type for the
|
|
phi_ij(r_ij). Each block has nr entries with 5 entries per line.</p>
|
|
<ul class="simple">
|
|
<li>Line 1: phi(r1), phi(r2), phi(r3), phi(r4), phi(r5) (for the e_1-e_1
|
|
interaction type)</li>
|
|
<li>Line 2: phi(r6), phi(r7), phi(r8), phi(r9), phi(r10) (this continues
|
|
until nr)</li>
|
|
<li>...</li>
|
|
<li>Line nr/5_1: phi(r1), phi(r2), phi(r3), phi(r4), phi(r5), (for the
|
|
e_1-e_1 interaction type)</li>
|
|
</ul>
|
|
<p>The next section contains a block for each interaction type for the
|
|
beta_(sigma,ij)(r_ij). Each block has nr entries with 5 entries per
|
|
line.</p>
|
|
<ul class="simple">
|
|
<li>Line 1: beta_sigma(r1), beta_sigma(r2), beta_sigma(r3), beta_sigma(r4),
|
|
beta_sigma(r5) (for the e_1-e_1 interaction type)</li>
|
|
<li>Line 2: beta_sigma(r6), beta_sigma(r7), beta_sigma(r8), beta_sigma(r9),
|
|
beta_sigma(r10) (this continues until nr)</li>
|
|
<li>...</li>
|
|
<li>Line nr/5+1: beta_sigma(r1), beta_sigma(r2), beta_sigma(r3),
|
|
beta_sigma(r4), beta_sigma(r5) (for the e_1-e_2 interaction type)</li>
|
|
</ul>
|
|
<p>The next section contains a block for each interaction type for
|
|
beta_(pi,ij)(r_ij). Each block has nr entries with 5 entries per line.</p>
|
|
<ul class="simple">
|
|
<li>Line 1: beta_pi(r1), beta_pi(r2), beta_pi(r3), beta_pi(r4), beta_pi(r5)
|
|
(for the e_1-e_1 interaction type)</li>
|
|
<li>Line 2: beta_pi(r6), beta_pi(r7), beta_pi(r8), beta_pi(r9),
|
|
beta_pi(r10) (this continues until nr)</li>
|
|
<li>...</li>
|
|
<li>Line nr/5+1: beta_pi(r1), beta_pi(r2), beta_pi(r3), beta_pi(r4),
|
|
beta_pi(r5) (for the e_1-e_2 interaction type)</li>
|
|
</ul>
|
|
<p>The next section contains a block for each interaction type for the
|
|
THETA_(S,ij)((THETA_(sigma,ij))^(1/2), f_(sigma,ij)). Each block has
|
|
nBOt entries with 5 entries per line.</p>
|
|
<ul class="simple">
|
|
<li>Line 1: THETA_(S,ij)(r1), THETA_(S,ij)(r2), THETA_(S,ij)(r3),
|
|
THETA_(S,ij)(r4), THETA_(S,ij)(r5) (for the e_1-e_2 interaction type)</li>
|
|
<li>Line 2: THETA_(S,ij)(r6), THETA_(S,ij)(r7), THETA_(S,ij)(r8),
|
|
THETA_(S,ij)(r9), THETA_(S,ij)(r10) (this continues until nBOt)</li>
|
|
<li>...</li>
|
|
<li>Line nBOt/5+1: THETA_(S,ij)(r1), THETA_(S,ij)(r2), THETA_(S,ij)(r3),
|
|
THETA_(S,ij)(r4), THETA_(S,ij)(r5) (for the e_1-e_2 interaction type)</li>
|
|
</ul>
|
|
<p>The next section contains a block of N lines for e_1-e_N</p>
|
|
<ul class="simple">
|
|
<li>Line 1: delta^mu (for e_1)</li>
|
|
<li>Line 2: delta^mu (for e_2 and repeats to e_N)</li>
|
|
</ul>
|
|
<p>The last section contains more constants for e_i-e_j interactions with
|
|
i=0->N, j=i->N</p>
|
|
<ul class="simple">
|
|
<li>Line 1: (A_ij)^(mu*nu) (for e1-e1)</li>
|
|
<li>Line 2: (A_ij)^(mu*nu) (for e1-e2 and repeats as above)</li>
|
|
</ul>
|
|
<hr class="docutils" />
|
|
<p><strong>Angular spline table file format</strong>:</p>
|
|
<p>The parameters/coefficients format for the BOP potentials input file
|
|
containing pre-tabulated functions of g is given below with variables
|
|
matching the formulation of Ward (<a class="reference internal" href="#ward"><span class="std std-ref">Ward</span></a>). This format also
|
|
assumes the angular functions have the formulation of (<a class="reference internal" href="pair_polymorphic.html#zhou"><span class="std std-ref">Zhou</span></a>).</p>
|
|
<ul class="simple">
|
|
<li>Line 1: # elements N</li>
|
|
</ul>
|
|
<p>The first line is followed by N lines containing the atomic
|
|
number, mass, and element symbol of each element.</p>
|
|
<p>Following the definition of the elements several global variables for
|
|
the tabulated functions are given.</p>
|
|
<ul class="simple">
|
|
<li>Line 1: nr, ntheta, nBOt (nr is the number of divisions the radius is broken
|
|
into for function tables and MUST be a factor of 5; ntheta is the power of the
|
|
power of the spline used to fit the angular function; nBOt is the number
|
|
of divisions for the tabulated values of THETA_(S,ij)</li>
|
|
<li>Line 2: delta_1-delta_7 (if all are not used in the particular</li>
|
|
<li>formulation, set unused values to 0.0)</li>
|
|
</ul>
|
|
<p>Following this N lines for e_1-e_N containing p_pi.</p>
|
|
<ul class="simple">
|
|
<li>Line 3: p_pi (for e_1)</li>
|
|
<li>Line 4: p_pi (for e_2 and continues to e_N)</li>
|
|
</ul>
|
|
<p>The next section contains several pair constants for the number of
|
|
interaction types e_i-e_j, with i=1->N, j=i->N</p>
|
|
<ul class="simple">
|
|
<li>Line 1: r_cut (for e_1-e_1 interactions)</li>
|
|
<li>Line 2: c_sigma, a_sigma, c_pi, a_pi</li>
|
|
<li>Line 3: delta_sigma, delta_pi</li>
|
|
<li>Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of
|
|
the previous section but is interaction type dependent)</li>
|
|
</ul>
|
|
<p>The next section contains a line for each three body interaction type
|
|
e_j-e_i-e_k with i=0->N, j=0->N, k=j->N</p>
|
|
<ul class="simple">
|
|
<li>Line 1: g0, g1, g2... (These are coefficients for the angular spline
|
|
of the g_(sigma,jik)(THETA_ijk) for e_1-e_1-e_1 interaction. The
|
|
function can contain up to 10 term thus 10 constants. The first line
|
|
can contain up to five constants. If the spline has more than five
|
|
terms the second line will contain the remaining constants The
|
|
following lines will then contain the constants for the remainaing g0,
|
|
g1, g2... (for e_1-e_1-e_2) and the other three body
|
|
interactions</li>
|
|
</ul>
|
|
<p>The rest of the table has the same structure as the previous section
|
|
(see above).</p>
|
|
<hr class="docutils" />
|
|
<p><strong>Angular no-spline table file format</strong>:</p>
|
|
<p>The parameters/coefficients format for the BOP potentials input file
|
|
containing pre-tabulated functions of g is given below with variables
|
|
matching the formulation of Ward (<a class="reference internal" href="#ward"><span class="std std-ref">Ward</span></a>). This format also
|
|
assumes the angular functions have the formulation of (<a class="reference internal" href="pair_polymorphic.html#zhou"><span class="std std-ref">Zhou</span></a>).</p>
|
|
<ul class="simple">
|
|
<li>Line 1: # elements N</li>
|
|
</ul>
|
|
<p>The first two lines are followed by N lines containing the atomic
|
|
number, mass, and element symbol of each element.</p>
|
|
<p>Following the definition of the elements several global variables for
|
|
the tabulated functions are given.</p>
|
|
<ul class="simple">
|
|
<li>Line 1: nr, ntheta, nBOt (nr is the number of divisions the radius is broken
|
|
into for function tables and MUST be a factor of 5; ntheta is the number of
|
|
divisions for the tabulated values of the g angular function; nBOt is the number
|
|
of divisions for the tabulated values of THETA_(S,ij)</li>
|
|
<li>Line 2: delta_1-delta_7 (if all are not used in the particular</li>
|
|
<li>formulation, set unused values to 0.0)</li>
|
|
</ul>
|
|
<p>Following this N lines for e_1-e_N containing p_pi.</p>
|
|
<ul class="simple">
|
|
<li>Line 3: p_pi (for e_1)</li>
|
|
<li>Line 4: p_pi (for e_2 and continues to e_N)</li>
|
|
</ul>
|
|
<p>The next section contains several pair constants for the number of
|
|
interaction types e_i-e_j, with i=1->N, j=i->N</p>
|
|
<ul class="simple">
|
|
<li>Line 1: r_cut (for e_1-e_1 interactions)</li>
|
|
<li>Line 2: c_sigma, a_sigma, c_pi, a_pi</li>
|
|
<li>Line 3: delta_sigma, delta_pi</li>
|
|
<li>Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of
|
|
the previous section but is interaction type dependent)</li>
|
|
</ul>
|
|
<p>The next section contains a line for each three body interaction type
|
|
e_j-e_i-e_k with i=0->N, j=0->N, k=j->N</p>
|
|
<ul class="simple">
|
|
<li>Line 1: g(theta1), g(theta2), g(theta3), g(theta4), g(theta5) (for the e_1-e_1-e_1
|
|
interaction type)</li>
|
|
<li>Line 2: g(theta6), g(theta7), g(theta8), g(theta9), g(theta10) (this continues
|
|
until ntheta)</li>
|
|
<li>...</li>
|
|
<li>Line ntheta/5+1: g(theta1), g(theta2), g(theta3), g(theta4), g(theta5), (for the
|
|
e_1-e_1-e_2 interaction type)</li>
|
|
</ul>
|
|
<p>The rest of the table has the same structure as the previous section (see above).</p>
|
|
<hr class="docutils" />
|
|
<p><strong>Mixing, shift, table tail correction, restart</strong>:</p>
|
|
<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><span class="doc">pair_modify</span></a>
|
|
mix, shift, table, and tail options.</p>
|
|
<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><span class="doc">binary restart files</span></a>, since it is stored in potential files. Thus, you
|
|
need to re-specify the pair_style and pair_coeff commands in an input
|
|
script that reads a restart file.</p>
|
|
<p>This pair style can only be used via the <em>pair</em> keyword of the
|
|
<a class="reference internal" href="run_style.html"><span class="doc">run_style respa</span></a> command. It does not support the
|
|
<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
|
|
</div>
|
|
<hr class="docutils" />
|
|
<div class="section" id="restrictions">
|
|
<h2>Restrictions</h2>
|
|
<p>These pair styles are part of the MANYBODY package. They are only
|
|
enabled if LAMMPS was built with that package (which it is by default).
|
|
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>These pair potentials require the <a class="reference internal" href="newton.html"><span class="doc">newtion</span></a> setting to be
|
|
“on” for pair interactions.</p>
|
|
<p>The CdTe.bop and GaAs.bop potential files provided with LAMMPS (see the
|
|
potentials directory) are parameterized for metal <a class="reference internal" href="units.html"><span class="doc">units</span></a>.
|
|
You can use the BOP potential with any LAMMPS units, but you would need
|
|
to create your own BOP potential file with coefficients listed in the
|
|
appropriate units if your simulation does not use “metal” units.</p>
|
|
</div>
|
|
<div class="section" id="related-commands">
|
|
<h2>Related commands</h2>
|
|
<p><a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a></p>
|
|
</div>
|
|
<div class="section" id="default">
|
|
<h2>Default</h2>
|
|
<p>non-tabulated potential file, a_0 is non-zero.</p>
|
|
<hr class="docutils" />
|
|
<p id="pettifor-1"><strong>(Pettifor_1)</strong> D.G. Pettifor and I.I. Oleinik, Phys. Rev. B, 59, 8487
|
|
(1999).</p>
|
|
<p id="pettifor-2"><strong>(Pettifor_2)</strong> D.G. Pettifor and I.I. Oleinik, Phys. Rev. Lett., 84,
|
|
4124 (2000).</p>
|
|
<p id="pettifor-3"><strong>(Pettifor_3)</strong> D.G. Pettifor and I.I. Oleinik, Phys. Rev. B, 65, 172103
|
|
(2002).</p>
|
|
<p id="murdick"><strong>(Murdick)</strong> D.A. Murdick, X.W. Zhou, H.N.G. Wadley, D. Nguyen-Manh, R.
|
|
Drautz, and D.G. Pettifor, Phys. Rev. B, 73, 45206 (2006).</p>
|
|
<p id="ward"><strong>(Ward)</strong> D.K. Ward, X.W. Zhou, B.M. Wong, F.P. Doty, and J.A.
|
|
Zimmerman, Phys. Rev. B, 85,115206 (2012).</p>
|
|
<p id="zhou"><strong>(Zhou)</strong> X.W. Zhou, D.K. Ward, M. Foster (TBP).</p>
|
|
</div>
|
|
</div>
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