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943 lines
77 KiB
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<title>pair_style lj/cut 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"><a class="reference internal" href="pair_bop.html">pair_style bop command</a></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>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_dipole.html">pair_style lj/cut/dipole/cut command</a></li>
|
|
<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>
|
|
<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>
|
|
<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>
|
|
<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>
|
|
<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>
|
|
<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>
|
|
<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>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_dpd.html">pair_style dpd command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_dpd.html#pair-style-dpd-gpu-command">pair_style dpd/gpu command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_dpd.html#pair-style-dpd-omp-command">pair_style dpd/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_dpd.html#pair-style-dpd-tstat-command">pair_style dpd/tstat command</a></li>
|
|
<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>
|
|
<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>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_dpd_fdt.html">pair_style dpd/fdt command</a></li>
|
|
<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>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_dsmc.html">pair_style dsmc command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_eam.html">pair_style eam command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-gpu-command">pair_style eam/gpu command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-kk-command">pair_style eam/kk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-omp-command">pair_style eam/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-opt-command">pair_style eam/opt command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-alloy-command">pair_style eam/alloy command</a></li>
|
|
<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>
|
|
<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>
|
|
<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>
|
|
<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>
|
|
<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>
|
|
<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>
|
|
<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>
|
|
<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>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_edip.html">pair_style edip command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_eff.html">pair_style eff/cut command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_eim.html">pair_style eim command</a></li>
|
|
<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>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_gran.html">pair_style gran/hooke command</a></li>
|
|
<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>
|
|
<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>
|
|
<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>
|
|
<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>
|
|
<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>
|
|
<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>
|
|
<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>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_hybrid.html">pair_style hybrid command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_hybrid.html#pair-style-hybrid-omp-command">pair_style hybrid/omp command</a></li>
|
|
<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>
|
|
<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>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_list.html">pair_style list command</a></li>
|
|
<li class="toctree-l2 current"><a class="current reference internal" href="#">pair_style lj/cut command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="#pair-style-lj-cut-gpu-command">pair_style lj/cut/gpu command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="#pair-style-lj-cut-intel-command">pair_style lj/cut/intel command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="#pair-style-lj-cut-kk-command">pair_style lj/cut/kk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="#pair-style-lj-cut-opt-command">pair_style lj/cut/opt command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="#pair-style-lj-cut-omp-command">pair_style lj/cut/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="#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-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-style-lj-cut-coul-cut-omp-command">pair_style lj/cut/coul/cut/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="#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-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-style-lj-cut-coul-debye-kk-command">pair_style lj/cut/coul/debye/kk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="#pair-style-lj-cut-coul-debye-omp-command">pair_style lj/cut/coul/debye/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="#pair-style-lj-cut-coul-dsf-command">pair_style lj/cut/coul/dsf command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="#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-style-lj-cut-coul-dsf-kk-command">pair_style lj/cut/coul/dsf/kk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="#pair-style-lj-cut-coul-dsf-omp-command">pair_style lj/cut/coul/dsf/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="#pair-style-lj-cut-coul-long-command">pair_style lj/cut/coul/long command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="#pair-style-lj-cut-coul-long-cs-command">pair_style lj/cut/coul/long/cs command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="#pair-style-lj-cut-coul-long-gpu-command">pair_style lj/cut/coul/long/gpu command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="#pair-style-lj-cut-coul-long-intel-command">pair_style lj/cut/coul/long/intel command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="#pair-style-lj-cut-coul-long-opt-command">pair_style lj/cut/coul/long/opt command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="#pair-style-lj-cut-coul-long-omp-command">pair_style lj/cut/coul/long/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="#pair-style-lj-cut-coul-msm-command">pair_style lj/cut/coul/msm command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="#pair-style-lj-cut-coul-msm-gpu-command">pair_style lj/cut/coul/msm/gpu command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="#pair-style-lj-cut-coul-msm-omp-command">pair_style lj/cut/coul/msm/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="#pair-style-lj-cut-tip4p-cut-command">pair_style lj/cut/tip4p/cut command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="#pair-style-lj-cut-tip4p-cut-omp-command">pair_style lj/cut/tip4p/cut/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="#pair-style-lj-cut-tip4p-long-command">pair_style lj/cut/tip4p/long command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="#pair-style-lj-cut-tip4p-long-omp-command">pair_style lj/cut/tip4p/long/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="#pair-style-lj-cut-tip4p-long-opt-command">pair_style lj/cut/tip4p/long/opt command</a><ul>
|
|
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
|
</ul>
|
|
</li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj96.html">pair_style lj96/cut command</a></li>
|
|
<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>
|
|
<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>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj_cubic.html">pair_style lj/cubic command</a></li>
|
|
<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>
|
|
<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>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj_expand.html">pair_style lj/expand command</a></li>
|
|
<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>
|
|
<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>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj_long.html">pair_style lj/long/coul/long command</a></li>
|
|
<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>
|
|
<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>
|
|
<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>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj_sf.html">pair_style lj/sf command</a></li>
|
|
<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>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth.html">pair_style lj/smooth command</a></li>
|
|
<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>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj_smooth_linear.html">pair_style lj/smooth/linear command</a></li>
|
|
<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>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj_soft.html">pair_style lj/cut/soft command</a></li>
|
|
<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>
|
|
<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>
|
|
<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>
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<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>
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|
<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>
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|
<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>
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|
<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>
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|
<li class="toctree-l2"><a class="reference internal" href="pair_lubricate.html">pair_style lubricate command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_lubricate.html#pair-style-lubricate-omp-command">pair_style lubricate/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_lubricate.html#pair-style-lubricate-poly-command">pair_style lubricate/poly command</a></li>
|
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<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>
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|
<li class="toctree-l2"><a class="reference internal" href="pair_mdf.html">pair_style lj/mdf command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_mdf.html#pair-style-buck-mdf-command">pair_style buck/mdf command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_mdf.html#pair-style-lennard-mdf-command">pair_style lennard/mdf command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_meam.html">pair_style meam command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_meam_spline.html">pair_style meam/spline</a></li>
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<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>
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<li class="toctree-l2"><a class="reference internal" href="pair_meam_sw_spline.html">pair_style meam/sw/spline</a></li>
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<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>
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|
<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>
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|
<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>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_morse.html#pair-style-morse-omp-command">pair_style morse/omp command</a></li>
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|
<li class="toctree-l2"><a class="reference internal" href="pair_morse.html#pair-style-morse-opt-command">pair_style morse/opt command</a></li>
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<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>
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<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>
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<li class="toctree-l2"><a class="reference internal" href="pair_morse.html#pair-style-morse-soft-command">pair_style morse/soft command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_multi_lucy.html">pair_style multi/lucy command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_multi_lucy_rx.html">pair_style multi/lucy/rx command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_nb3b_harmonic.html">pair_style nb3b/harmonic command</a></li>
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|
<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>
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|
<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>
|
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<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>
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<li class="toctree-l2"><a class="reference internal" href="pair_peri.html#pair-style-peri-eps-command">pair_style peri/eps command</a></li>
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|
<li class="toctree-l2"><a class="reference internal" href="pair_polymorphic.html">pair_style polymorphic command</a></li>
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|
<li class="toctree-l2"><a class="reference internal" href="pair_quip.html">pair_style quip command</a></li>
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|
<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>
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|
<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>
|
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<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>
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<li class="toctree-l2"><a class="reference internal" href="pair_sph_heatconduction.html">pair_style sph/heatconduction command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_sph_idealgas.html">pair_style sph/idealgas command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_sph_lj.html">pair_style sph/lj command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_sph_rhosum.html">pair_style sph/rhosum command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_sph_taitwater.html">pair_style sph/taitwater command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_sph_taitwater_morris.html">pair_style sph/taitwater/morris command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_srp.html">pair_style srp command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_sw.html">pair_style sw command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_sw.html#pair-style-sw-gpu-command">pair_style sw/gpu command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_sw.html#pair-style-sw-intel-command">pair_style sw/intel command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_sw.html#pair-style-sw-kk-command">pair_style sw/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_sw.html#pair-style-sw-omp-command">pair_style sw/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_table.html">pair_style table command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_table.html#pair-style-table-gpu-command">pair_style table/gpu command</a></li>
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<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>
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<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_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-omp-command">pair_style vashishta/table/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">Bond Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
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<a href="pair_list.html" class="btn btn-neutral" title="pair_style list 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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<div class="section" id="pair-style-lj-cut-command">
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<span id="index-0"></span><h1>pair_style lj/cut command</h1>
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</div>
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<div class="section" id="pair-style-lj-cut-gpu-command">
|
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<h1>pair_style lj/cut/gpu command</h1>
|
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</div>
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<div class="section" id="pair-style-lj-cut-intel-command">
|
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<h1>pair_style lj/cut/intel command</h1>
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</div>
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<div class="section" id="pair-style-lj-cut-kk-command">
|
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<h1>pair_style lj/cut/kk command</h1>
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</div>
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<div class="section" id="pair-style-lj-cut-opt-command">
|
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<h1>pair_style lj/cut/opt command</h1>
|
|
</div>
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<div class="section" id="pair-style-lj-cut-omp-command">
|
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<h1>pair_style lj/cut/omp command</h1>
|
|
</div>
|
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<div class="section" id="pair-style-lj-cut-coul-cut-command">
|
|
<h1>pair_style lj/cut/coul/cut command</h1>
|
|
</div>
|
|
<div class="section" id="pair-style-lj-cut-coul-cut-gpu-command">
|
|
<h1>pair_style lj/cut/coul/cut/gpu command</h1>
|
|
</div>
|
|
<div class="section" id="pair-style-lj-cut-coul-cut-omp-command">
|
|
<h1>pair_style lj/cut/coul/cut/omp command</h1>
|
|
</div>
|
|
<div class="section" id="pair-style-lj-cut-coul-debye-command">
|
|
<h1>pair_style lj/cut/coul/debye command</h1>
|
|
</div>
|
|
<div class="section" id="pair-style-lj-cut-coul-debye-gpu-command">
|
|
<h1>pair_style lj/cut/coul/debye/gpu command</h1>
|
|
</div>
|
|
<div class="section" id="pair-style-lj-cut-coul-debye-kk-command">
|
|
<h1>pair_style lj/cut/coul/debye/kk command</h1>
|
|
</div>
|
|
<div class="section" id="pair-style-lj-cut-coul-debye-omp-command">
|
|
<h1>pair_style lj/cut/coul/debye/omp command</h1>
|
|
</div>
|
|
<div class="section" id="pair-style-lj-cut-coul-dsf-command">
|
|
<h1>pair_style lj/cut/coul/dsf command</h1>
|
|
</div>
|
|
<div class="section" id="pair-style-lj-cut-coul-dsf-gpu-command">
|
|
<h1>pair_style lj/cut/coul/dsf/gpu command</h1>
|
|
</div>
|
|
<div class="section" id="pair-style-lj-cut-coul-dsf-kk-command">
|
|
<h1>pair_style lj/cut/coul/dsf/kk command</h1>
|
|
</div>
|
|
<div class="section" id="pair-style-lj-cut-coul-dsf-omp-command">
|
|
<h1>pair_style lj/cut/coul/dsf/omp command</h1>
|
|
</div>
|
|
<div class="section" id="pair-style-lj-cut-coul-long-command">
|
|
<h1>pair_style lj/cut/coul/long command</h1>
|
|
</div>
|
|
<div class="section" id="pair-style-lj-cut-coul-long-cs-command">
|
|
<h1>pair_style lj/cut/coul/long/cs command</h1>
|
|
</div>
|
|
<div class="section" id="pair-style-lj-cut-coul-long-gpu-command">
|
|
<h1>pair_style lj/cut/coul/long/gpu command</h1>
|
|
</div>
|
|
<div class="section" id="pair-style-lj-cut-coul-long-intel-command">
|
|
<h1>pair_style lj/cut/coul/long/intel command</h1>
|
|
</div>
|
|
<div class="section" id="pair-style-lj-cut-coul-long-opt-command">
|
|
<h1>pair_style lj/cut/coul/long/opt command</h1>
|
|
</div>
|
|
<div class="section" id="pair-style-lj-cut-coul-long-omp-command">
|
|
<h1>pair_style lj/cut/coul/long/omp command</h1>
|
|
</div>
|
|
<div class="section" id="pair-style-lj-cut-coul-msm-command">
|
|
<h1>pair_style lj/cut/coul/msm command</h1>
|
|
</div>
|
|
<div class="section" id="pair-style-lj-cut-coul-msm-gpu-command">
|
|
<h1>pair_style lj/cut/coul/msm/gpu command</h1>
|
|
</div>
|
|
<div class="section" id="pair-style-lj-cut-coul-msm-omp-command">
|
|
<h1>pair_style lj/cut/coul/msm/omp command</h1>
|
|
</div>
|
|
<div class="section" id="pair-style-lj-cut-tip4p-cut-command">
|
|
<h1>pair_style lj/cut/tip4p/cut command</h1>
|
|
</div>
|
|
<div class="section" id="pair-style-lj-cut-tip4p-cut-omp-command">
|
|
<h1>pair_style lj/cut/tip4p/cut/omp command</h1>
|
|
</div>
|
|
<div class="section" id="pair-style-lj-cut-tip4p-long-command">
|
|
<h1>pair_style lj/cut/tip4p/long command</h1>
|
|
</div>
|
|
<div class="section" id="pair-style-lj-cut-tip4p-long-omp-command">
|
|
<h1>pair_style lj/cut/tip4p/long/omp command</h1>
|
|
</div>
|
|
<div class="section" id="pair-style-lj-cut-tip4p-long-opt-command">
|
|
<h1>pair_style lj/cut/tip4p/long/opt command</h1>
|
|
<div class="section" id="syntax">
|
|
<h2>Syntax</h2>
|
|
<pre class="literal-block">
|
|
pair_style style args
|
|
</pre>
|
|
<ul class="simple">
|
|
<li>style = <em>lj/cut</em> or <em>lj/cut/coul/cut</em> or <em>lj/cut/coul/debye</em> or <em>lj/cut/coul/dsf</em> or <em>lj/cut/coul/long</em> or <em>lj/cut/coul/long/cs</em> or <em>lj/cut/coul/msm</em> or <em>lj/cut/tip4p/long</em></li>
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|
<li>args = list of arguments for a particular style</li>
|
|
</ul>
|
|
<pre class="literal-block">
|
|
<em>lj/cut</em> args = cutoff
|
|
cutoff = global cutoff for Lennard Jones interactions (distance units)
|
|
<em>lj/cut/coul/cut</em> args = cutoff (cutoff2)
|
|
cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
|
|
cutoff2 = global cutoff for Coulombic (optional) (distance units)
|
|
<em>lj/cut/coul/debye</em> args = kappa cutoff (cutoff2)
|
|
kappa = inverse of the Debye length (inverse distance units)
|
|
cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
|
|
cutoff2 = global cutoff for Coulombic (optional) (distance units)
|
|
<em>lj/cut/coul/dsf</em> args = alpha cutoff (cutoff2)
|
|
alpha = damping parameter (inverse distance units)
|
|
cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
|
|
cutoff2 = global cutoff for Coulombic (distance units)
|
|
<em>lj/cut/coul/long</em> args = cutoff (cutoff2)
|
|
cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
|
|
cutoff2 = global cutoff for Coulombic (optional) (distance units)
|
|
<em>lj/cut/coul/msm</em> args = cutoff (cutoff2)
|
|
cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
|
|
cutoff2 = global cutoff for Coulombic (optional) (distance units)
|
|
<em>lj/cut/tip4p/cut</em> args = otype htype btype atype qdist cutoff (cutoff2)
|
|
otype,htype = atom types for TIP4P O and H
|
|
btype,atype = bond and angle types for TIP4P waters
|
|
qdist = distance from O atom to massless charge (distance units)
|
|
cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
|
|
cutoff2 = global cutoff for Coulombic (optional) (distance units)
|
|
<em>lj/cut/tip4p/long</em> args = otype htype btype atype qdist cutoff (cutoff2)
|
|
otype,htype = atom types for TIP4P O and H
|
|
btype,atype = bond and angle types for TIP4P waters
|
|
qdist = distance from O atom to massless charge (distance units)
|
|
cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
|
|
cutoff2 = global cutoff for Coulombic (optional) (distance units)
|
|
</pre>
|
|
</div>
|
|
<div class="section" id="examples">
|
|
<h2>Examples</h2>
|
|
<pre class="literal-block">
|
|
pair_style lj/cut 2.5
|
|
pair_coeff * * 1 1
|
|
pair_coeff 1 1 1 1.1 2.8
|
|
</pre>
|
|
<pre class="literal-block">
|
|
pair_style lj/cut/coul/cut 10.0
|
|
pair_style lj/cut/coul/cut 10.0 8.0
|
|
pair_coeff * * 100.0 3.0
|
|
pair_coeff 1 1 100.0 3.5 9.0
|
|
pair_coeff 1 1 100.0 3.5 9.0 9.0
|
|
</pre>
|
|
<pre class="literal-block">
|
|
pair_style lj/cut/coul/debye 1.5 3.0
|
|
pair_style lj/cut/coul/debye 1.5 2.5 5.0
|
|
pair_coeff * * 1.0 1.0
|
|
pair_coeff 1 1 1.0 1.5 2.5
|
|
pair_coeff 1 1 1.0 1.5 2.5 5.0
|
|
</pre>
|
|
<pre class="literal-block">
|
|
pair_style lj/cut/coul/dsf 0.05 2.5 10.0
|
|
pair_coeff * * 1.0 1.0
|
|
pair_coeff 1 1 1.0 1.0 2.5
|
|
</pre>
|
|
<pre class="literal-block">
|
|
pair_style lj/cut/coul/long 10.0
|
|
pair_style lj/cut/coul/long/cs 10.0
|
|
pair_style lj/cut/coul/long 10.0 8.0
|
|
pair_style lj/cut/coul/long/cs 10.0 8.0
|
|
pair_coeff * * 100.0 3.0
|
|
pair_coeff 1 1 100.0 3.5 9.0
|
|
</pre>
|
|
<pre class="literal-block">
|
|
pair_style lj/cut/coul/msm 10.0
|
|
pair_style lj/cut/coul/msm 10.0 8.0
|
|
pair_coeff * * 100.0 3.0
|
|
pair_coeff 1 1 100.0 3.5 9.0
|
|
</pre>
|
|
<pre class="literal-block">
|
|
pair_style lj/cut/tip4p/cut 1 2 7 8 0.15 12.0
|
|
pair_style lj/cut/tip4p/cut 1 2 7 8 0.15 12.0 10.0
|
|
pair_coeff * * 100.0 3.0
|
|
pair_coeff 1 1 100.0 3.5 9.0
|
|
</pre>
|
|
<pre class="literal-block">
|
|
pair_style lj/cut/tip4p/long 1 2 7 8 0.15 12.0
|
|
pair_style lj/cut/tip4p/long 1 2 7 8 0.15 12.0 10.0
|
|
pair_coeff * * 100.0 3.0
|
|
pair_coeff 1 1 100.0 3.5 9.0
|
|
</pre>
|
|
</div>
|
|
<div class="section" id="description">
|
|
<h2>Description</h2>
|
|
<p>The <em>lj/cut</em> styles compute the standard 12/6 Lennard-Jones potential,
|
|
given by</p>
|
|
<img alt="_images/pair_lj.jpg" class="align-center" src="_images/pair_lj.jpg" />
|
|
<p>Rc is the cutoff.</p>
|
|
<p>Style <em>lj/cut/coul/cut</em> adds a Coulombic pairwise interaction given by</p>
|
|
<img alt="_images/pair_coulomb.jpg" class="align-center" src="_images/pair_coulomb.jpg" />
|
|
<p>where C is an energy-conversion constant, Qi and Qj are the charges on
|
|
the 2 atoms, and epsilon is the dielectric constant which can be set
|
|
by the <a class="reference internal" href="dielectric.html"><span class="doc">dielectric</span></a> command. If one cutoff is
|
|
specified in the pair_style command, it is used for both the LJ and
|
|
Coulombic terms. If two cutoffs are specified, they are used as
|
|
cutoffs for the LJ and Coulombic terms respectively.</p>
|
|
<p>Style <em>lj/cut/coul/debye</em> adds an additional exp() damping factor
|
|
to the Coulombic term, given by</p>
|
|
<img alt="_images/pair_debye.jpg" class="align-center" src="_images/pair_debye.jpg" />
|
|
<p>where kappa is the inverse of the Debye length. This potential is
|
|
another way to mimic the screening effect of a polar solvent.</p>
|
|
<p>Style <em>lj/cut/coul/dsf</em> computes the Coulombic term via the damped
|
|
shifted force model described in <a class="reference internal" href="#fennell"><span class="std std-ref">Fennell</span></a>, given by:</p>
|
|
<img alt="_images/pair_coul_dsf.jpg" class="align-center" src="_images/pair_coul_dsf.jpg" />
|
|
<p>where <em>alpha</em> is the damping parameter and erfc() is the complementary
|
|
error-function. This potential is essentially a short-range,
|
|
spherically-truncated, charge-neutralized, shifted, pairwise <em>1/r</em>
|
|
summation. The potential is based on Wolf summation, proposed as an
|
|
alternative to Ewald summation for condensed phase systems where
|
|
charge screening causes electrostatic interactions to become
|
|
effectively short-ranged. In order for the electrostatic sum to be
|
|
absolutely convergent, charge neutralization within the cutoff radius
|
|
is enforced by shifting the potential through placement of image
|
|
charges on the cutoff sphere. Convergence can often be improved by
|
|
setting <em>alpha</em> to a small non-zero value.</p>
|
|
<p>Styles <em>lj/cut/coul/long</em> and <em>lj/cut/coul/msm</em> compute the same
|
|
Coulombic interactions as style <em>lj/cut/coul/cut</em> except that an
|
|
additional damping factor is applied to the Coulombic term so it can
|
|
be used in conjunction with the <a class="reference internal" href="kspace_style.html"><span class="doc">kspace_style</span></a>
|
|
command and its <em>ewald</em> or <em>pppm</em> option. The Coulombic cutoff
|
|
specified for this style means that pairwise interactions within this
|
|
distance are computed directly; interactions outside that distance are
|
|
computed in reciprocal space.</p>
|
|
<p>Style <em>lj/cut/coul/long/cs</em> is identical to <em>lj/cut/coul/long</em> except
|
|
that a term is added for the <a class="reference internal" href="Section_howto.html#howto-25"><span class="std std-ref">core/shell model</span></a> to allow charges on core and shell
|
|
particles to be separated by r = 0.0.</p>
|
|
<p>Styles <em>lj/cut/tip4p/cut</em> and <em>lj/cut/tip4p/long</em> implement the TIP4P
|
|
water model of <a class="reference internal" href="#jorgensen"><span class="std std-ref">(Jorgensen)</span></a>, which introduces a massless
|
|
site located a short distance away from the oxygen atom along the
|
|
bisector of the HOH angle. The atomic types of the oxygen and
|
|
hydrogen atoms, the bond and angle types for OH and HOH interactions,
|
|
and the distance to the massless charge site are specified as
|
|
pair_style arguments. Style <em>lj/cut/tip4p/cut</em> uses a cutoff for
|
|
Coulomb interactions; style <em>lj/cut/tip4p/long</em> is for use with a
|
|
long-range Coulombic solver (Ewald or PPPM).</p>
|
|
<div class="admonition note">
|
|
<p class="first admonition-title">Note</p>
|
|
<p class="last">For each TIP4P water molecule in your system, the atom IDs for
|
|
the O and 2 H atoms must be consecutive, with the O atom first. This
|
|
is to enable LAMMPS to “find” the 2 H atoms associated with each O
|
|
atom. For example, if the atom ID of an O atom in a TIP4P water
|
|
molecule is 500, then its 2 H atoms must have IDs 501 and 502.</p>
|
|
</div>
|
|
<p>See the <a class="reference internal" href="Section_howto.html#howto-8"><span class="std std-ref">howto section</span></a> for more
|
|
information on how to use the TIP4P pair styles and lists of
|
|
parameters to set. Note that the neighobr list cutoff for Coulomb
|
|
interactions is effectively extended by a distance 2*qdist when using
|
|
the TIP4P pair style, to account for the offset distance of the
|
|
fictitious charges on O atoms in water molecules. Thus it is
|
|
typically best in an efficiency sense to use a LJ cutoff >= Coulomb
|
|
cutoff + 2*qdist, to shrink the size of the neighbor list. This leads
|
|
to slightly larger cost for the long-range calculation, so you can
|
|
test the trade-off for your model.</p>
|
|
<p>For all of the <em>lj/cut</em> pair styles, the following coefficients must
|
|
be defined for each pair of atoms types via the
|
|
<a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a> command as in the examples above, or in
|
|
the data file or restart files read by the <a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a>
|
|
or <a class="reference internal" href="read_restart.html"><span class="doc">read_restart</span></a> commands, or by mixing as
|
|
described below:</p>
|
|
<ul class="simple">
|
|
<li>epsilon (energy units)</li>
|
|
<li>sigma (distance units)</li>
|
|
<li>cutoff1 (distance units)</li>
|
|
<li>cutoff2 (distance units)</li>
|
|
</ul>
|
|
<p>Note that sigma is defined in the LJ formula as the zero-crossing
|
|
distance for the potential, not as the energy minimum at 2^(1/6)
|
|
sigma.</p>
|
|
<p>The latter 2 coefficients are optional. If not specified, the global
|
|
LJ and Coulombic cutoffs specified in the pair_style command are used.
|
|
If only one cutoff is specified, it is used as the cutoff for both LJ
|
|
and Coulombic interactions for this type pair. If both coefficients
|
|
are specified, they are used as the LJ and Coulombic cutoffs for this
|
|
type pair. You cannot specify 2 cutoffs for style <em>lj/cut</em>, since it
|
|
has no Coulombic terms.</p>
|
|
<p>For <em>lj/cut/coul/long</em> and <em>lj/cut/coul/msm</em> and <em>lj/cut/tip4p/cut</em>
|
|
and <em>lj/cut/tip4p/long</em> only the LJ cutoff can be specified since a
|
|
Coulombic cutoff cannot be specified for an individual I,J type pair.
|
|
All type pairs use the same global Coulombic cutoff specified in the
|
|
pair_style command.</p>
|
|
<hr class="docutils" />
|
|
<p>Styles with a <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
|
|
functionally the same as the corresponding style without the suffix.
|
|
They have been optimized to run faster, depending on your available
|
|
hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><span class="doc">Section 5</span></a>
|
|
of the manual. The accelerated styles take the same arguments and
|
|
should produce the same results, except for round-off and precision
|
|
issues.</p>
|
|
<p>These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
|
|
USER-OMP and OPT packages, respectively. They are only enabled if
|
|
LAMMPS was built with those packages. 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>You can specify the accelerated styles explicitly in your input script
|
|
by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span class="std std-ref">-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
|
|
use the <a class="reference internal" href="suffix.html"><span class="doc">suffix</span></a> command in your input script.</p>
|
|
<p>See <a class="reference internal" href="Section_accelerate.html"><span class="doc">Section 5</span></a> of the manual for
|
|
more instructions on how to use the accelerated styles effectively.</p>
|
|
<hr class="docutils" />
|
|
<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
|
|
<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
|
and cutoff distance for all of the lj/cut pair styles can be mixed.
|
|
The default mix value is <em>geometric</em>. See the “pair_modify” command
|
|
for details.</p>
|
|
<p>All of the <em>lj/cut</em> pair styles support the
|
|
<a class="reference internal" href="pair_modify.html"><span class="doc">pair_modify</span></a> shift option for the energy of the
|
|
Lennard-Jones portion of the pair interaction.</p>
|
|
<p>The <em>lj/cut/coul/long</em> and <em>lj/cut/tip4p/long</em> pair styles support the
|
|
<a class="reference internal" href="pair_modify.html"><span class="doc">pair_modify</span></a> table option since they can tabulate
|
|
the short-range portion of the long-range Coulombic interaction.</p>
|
|
<p>All of the <em>lj/cut</em> pair styles support the
|
|
<a class="reference internal" href="pair_modify.html"><span class="doc">pair_modify</span></a> tail option for adding a long-range
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tail correction to the energy and pressure for the Lennard-Jones
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portion of the pair interaction.</p>
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<p>All of the <em>lj/cut</em> pair styles write their information to <a class="reference internal" href="restart.html"><span class="doc">binary restart files</span></a>, so pair_style and pair_coeff commands do
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not need to be specified in an input script that reads a restart file.</p>
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<p>The <em>lj/cut</em> and <em>lj/cut/coul/long</em> pair styles support the use of the
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<em>inner</em>, <em>middle</em>, and <em>outer</em> keywords of the <a class="reference internal" href="run_style.html"><span class="doc">run_style respa</span></a> command, meaning the pairwise forces can be
|
|
partitioned by distance at different levels of the rRESPA hierarchy.
|
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The other styles only support the <em>pair</em> keyword of run_style respa.
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See the <a class="reference internal" href="run_style.html"><span class="doc">run_style</span></a> command for details.</p>
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</div>
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<hr class="docutils" />
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<div class="section" id="restrictions">
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<h2>Restrictions</h2>
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<p>The <em>lj/cut/coul/long</em> and <em>lj/cut/tip4p/long</em> styles are part of the
|
|
KSPACE package. The <em>lj/cut/tip4p/cut</em> style is part of the MOLECULE
|
|
package. These styles are only enabled if LAMMPS was built with those
|
|
packages. 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. Note that the KSPACE and MOLECULE packages are
|
|
installed by default.</p>
|
|
</div>
|
|
<div class="section" id="related-commands">
|
|
<h2>Related commands</h2>
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|
<p><a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a></p>
|
|
<p><strong>Default:</strong> none</p>
|
|
<hr class="docutils" />
|
|
<p id="jorgensen"><strong>(Jorgensen)</strong> Jorgensen, Chandrasekhar, Madura, Impey, Klein, J Chem
|
|
Phys, 79, 926 (1983).</p>
|
|
<p id="fennell"><strong>(Fennell)</strong> C. J. Fennell, J. D. Gezelter, J Chem Phys, 124,
|
|
234104 (2006).</p>
|
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<a href="pair_lj96.html" class="btn btn-neutral float-right" title="pair_style lj96/cut command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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<a href="pair_list.html" class="btn btn-neutral" title="pair_style list command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
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