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<title>pair_style thole command &mdash; LAMMPS documentation</title>
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<p class="caption"><span class="caption-text">User Documentation</span></p>
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<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
<li class="toctree-l1 current"><a class="reference internal" href="pairs.html">Pair Styles</a><ul class="current">
<li class="toctree-l2"><a class="reference internal" href="pair_adp.html">pair_style adp command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_adp.html#pair-style-adp-omp-command">pair_style adp/omp command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_airebo.html">pair_style airebo command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_airebo.html#pair-style-airebo-omp-command">pair_style airebo/omp command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_airebo.html#pair-style-airebo-morse-command">pair_style airebo/morse command</a></li>
<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>
<li class="toctree-l2"><a class="reference internal" href="pair_airebo.html#pair-style-rebo-command">pair_style rebo command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_airebo.html#pair-style-rebo-omp-command">pair_style rebo/omp command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_awpmd.html">pair_style awpmd/cut command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_beck.html">pair_style beck command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_beck.html#pair-style-beck-gpu-command">pair_style beck/gpu command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_beck.html#pair-style-beck-omp-command">pair_style beck/omp command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_body.html">pair_style body command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_bop.html">pair_style bop command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_born.html">pair_style born command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_born.html#pair-style-born-omp-command">pair_style born/omp command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_born.html#pair-style-born-gpu-command">pair_style born/gpu command</a></li>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
<li class="toctree-l2"><a class="reference internal" href="pair_brownian.html">pair_style brownian command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_brownian.html#pair-style-brownian-omp-command">pair_style brownian/omp command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_brownian.html#pair-style-brownian-poly-command">pair_style brownian/poly command</a></li>
<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>
<li class="toctree-l2"><a class="reference internal" href="pair_buck.html">pair_style buck command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-gpu-command">pair_style buck/gpu command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-intel-command">pair_style buck/intel command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-kk-command">pair_style buck/kk command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_buck.html#pair-style-buck-omp-command">pair_style buck/omp command</a></li>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
<li class="toctree-l2"><a class="reference internal" href="pair_buck_long.html">pair_style buck/long/coul/long command</a></li>
<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>
<li class="toctree-l2"><a class="reference internal" href="pair_charmm.html">pair_style lj/charmm/coul/charmm command</a></li>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
<li class="toctree-l2"><a class="reference internal" href="pair_class2.html">pair_style lj/class2 command</a></li>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
<li class="toctree-l2"><a class="reference internal" href="pair_colloid.html">pair_style colloid command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_colloid.html#pair-style-colloid-gpu-command">pair_style colloid/gpu command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_colloid.html#pair-style-colloid-omp-command">pair_style colloid/omp command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_comb.html">pair_style comb command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_comb.html#pair-style-comb-omp-command">pair_style comb/omp command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_comb.html#pair-style-comb3-command">pair_style comb3 command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_coul.html">pair_style coul/cut command</a></li>
<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>
<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>
<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>
<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-debye-command">pair_style coul/debye command</a></li>
<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>
<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>
<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>
<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-dsf-command">pair_style coul/dsf command</a></li>
<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>
<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>
<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>
<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-long-command">pair_style coul/long command</a></li>
<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>
<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>
<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>
<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>
<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-msm-command">pair_style coul/msm command</a></li>
<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>
<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-streitz-command">pair_style coul/streitz command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-wolf-command">pair_style coul/wolf command</a></li>
<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>
<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>
<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-tip4p-cut-command">pair_style tip4p/cut command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-tip4p-long-command">pair_style tip4p/long command</a></li>
<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>
<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>
<li class="toctree-l2"><a class="reference internal" href="pair_coul_diel.html">pair_style coul/diel command</a></li>
<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>
<li class="toctree-l2"><a class="reference internal" href="pair_cs.html">pair_style born/coul/long/cs command</a></li>
<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"><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>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
<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>
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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_nb3b_harmonic.html">pair_style nb3b/harmonic command</a></li>
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<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>
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<li class="toctree-l2"><a class="reference internal" href="pair_resquared.html">pair_style resquared 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>
<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 current"><a class="current reference internal" href="#">pair_style thole command</a></li>
<li class="toctree-l2"><a class="reference internal" href="#pair-style-lj-cut-thole-long-command">pair_style lj/cut/thole/long command</a></li>
<li class="toctree-l2"><a class="reference internal" href="#pair-style-lj-cut-thole-long-omp-command">pair_style lj/cut/thole/long/omp 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>
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<li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-omp-command">pair_style vashishta/omp command</a></li>
<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
<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>
<li class="toctree-l2"><a class="reference internal" href="pair_yukawa.html">pair_style yukawa command</a></li>
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<div class="section" id="pair-style-thole-command">
<span id="index-0"></span><h1>pair_style thole command</h1>
</div>
<div class="section" id="pair-style-lj-cut-thole-long-command">
<h1>pair_style lj/cut/thole/long command</h1>
</div>
<div class="section" id="pair-style-lj-cut-thole-long-omp-command">
<h1>pair_style lj/cut/thole/long/omp 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>thole</em> or <em>lj/cut/thole/long</em> or <em>lj/cut/thole/long/omp</em></li>
<li>args = list of arguments for a particular style</li>
</ul>
<pre class="literal-block">
<em>thole</em> args = damp cutoff
damp = global damping parameter
cutoff = global cutoff (distance units)
<em>lj/cut/thole/long</em> or <em>lj/cut/thole/long/omp</em> args = damp cutoff (cutoff2)
damp = global damping parameter
cutoff = global cutoff for LJ (and Thole if only 1 arg) (distance units)
cutoff2 = global cutoff for Thole (optional) (distance units)
</pre>
</div>
<div class="section" id="examples">
<h2>Examples</h2>
<pre class="literal-block">
pair_style hybrid/overlay ... thole 2.6 12.0
pair_coeff 1 1 thole 1.0
pair_coeff 1 2 thole 1.0 2.6 10.0
pair_coeff * 2 thole 1.0 2.6
</pre>
<pre class="literal-block">
pair_style lj/cut/thole/long 2.6 12.0
</pre>
</div>
<div class="section" id="description">
<h2>Description</h2>
<p>The <em>thole</em> pair styles are meant to be used with force fields that
include explicit polarization through Drude dipoles. This link
describes how to use the <a class="reference internal" href="tutorial_drude.html"><span class="doc">thermalized Drude oscillator model</span></a> in LAMMPS and polarizable models in LAMMPS
are discussed in <a class="reference internal" href="Section_howto.html#howto-25"><span class="std std-ref">this Section</span></a>.</p>
<p>The <em>thole</em> pair style should be used as a sub-style within in the
<a class="reference internal" href="pair_hybrid.html"><span class="doc">pair_hybrid/overlay</span></a> command, in conjunction with a
main pair style including Coulomb interactions, i.e. any pair style
containing <em>coul/cut</em> or <em>coul/long</em> in its style name.</p>
<p>The <em>lj/cut/thole/long</em> pair style is equivalent to, but more convenient that
the frequent combination <em>hybrid/overlay lj/cut/coul/long cutoff thole damp
cutoff2</em>. It is not only a shorthand for this pair_style combination, but
it also allows for mixing pair coefficients instead of listing them all.
The <em>lj/cut/thole/long</em> pair style is also a bit faster because it avoids an
overlay and can benefit from OMP acceleration. Moreover, it uses a more
precise approximation of the direct Coulomb interaction at short range similar
to <a class="reference internal" href="pair_cs.html"><span class="doc">coul/long/cs</span></a>, which stabilizes the temperature of
Drude particles.</p>
<p>The <em>thole</em> pair styles compute the Coulomb interaction damped at
short distances by a function</p>
<div class="math">
\[\begin{equation} T_{ij}(r_{ij}) = 1 - \left( 1 +
\frac{s_{ij} r_{ij} }{2} \right)
\exp \left( - s_{ij} r_{ij} \right) \end{equation}\]</div>
<p>This function results from an adaptation to point charges
<a class="reference internal" href="#noskov"><span class="std std-ref">(Noskov)</span></a> of the dipole screening scheme originally proposed
by <a class="reference internal" href="#thole"><span class="std std-ref">Thole</span></a>. The scaling coefficient <span class="math">\(s_{ij}\)</span> is determined
by the polarizability of the atoms, <span class="math">\(\alpha_i\)</span>, and by a Thole
damping parameter <span class="math">\(a\)</span>. This Thole damping parameter usually takes
a value of 2.6, but in certain force fields the value can depend upon
the atom types. The mixing rule for Thole damping parameters is the
arithmetic average, and for polarizabilities the geometric average
between the atom-specific values.</p>
<div class="math">
\[\begin{equation} s_{ij} = \frac{ a_{ij} }{
(\alpha_{ij})^{1/3} } = \frac{ (a_i + a_j)/2 }{
[(\alpha_i\alpha_j)^{1/2}]^{1/3} } \end{equation}\]</div>
<p>The damping function is only applied to the interactions between the
point charges representing the induced dipoles on polarizable sites,
that is, charges on Drude particles, <span class="math">\(q_{D,i}\)</span>, and opposite
charges, <span class="math">\(-q_{D,i}\)</span>, located on the respective core particles
(to which each Drude particle is bonded). Therefore, Thole screening
is not applied to the full charge of the core particle <span class="math">\(q_i\)</span>, but
only to the <span class="math">\(-q_{D,i}\)</span> part of it.</p>
<p>The interactions between core charges are subject to the weighting
factors set by the <a class="reference internal" href="special_bonds.html"><span class="doc">special_bonds</span></a> command. The
interactions between Drude particles and core charges or
non-polarizable atoms are also subject to these weighting factors. The
Drude particles inherit the 1-2, 1-3 and 1-4 neighbor relations from
their respective cores.</p>
<p>For pair_style <em>thole</em>, 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 example above.</p>
<ul class="simple">
<li>alpha (distance units^3)</li>
<li>damp</li>
<li>cutoff (distance units)</li>
</ul>
<p>The last two coefficients are optional. If not specified the global
Thole damping parameter or global cutoff specified in the pair_style
command are used. In order to specify a cutoff (third argument) a damp
parameter (second argument) must also be specified.</p>
<p>For pair style <em>lj/cut/thole/long</em>, 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.</p>
<ul class="simple">
<li>epsilon (energy units)</li>
<li>sigma (length units)</li>
<li>alpha (distance units^3)</li>
<li>damps</li>
<li>LJ cutoff (distance units)</li>
</ul>
<p>The last two coefficients are optional and default to the global values from
the <em>pair_style</em> command line.</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>
<p><strong>Mixing</strong>:</p>
<p>The <em>thole</em> pair style does not support mixing. Thus, coefficients
for all I,J pairs must be specified explicitly.</p>
<p>The <em>lj/cut/thole/long</em> pair style does support mixing. Mixed coefficients
are defined using</p>
<div class="math">
\[\begin{equation} \alpha_{ij} = \sqrt{\alpha_i\alpha_j}\end{equation}\]</div>
<div class="math">
\[\begin{equation} a_{ij} = \frac 1 2 (a_i + a_j)\end{equation}\]</div>
</div>
<div class="section" id="restrictions">
<h2>Restrictions</h2>
<p>These pair styles are part of the USER-DRUDE package. They are only
enabled if LAMMPS was built with that package. See the <a class="reference internal" href="Section_start.html#start-3"><span class="std std-ref">Making LAMMPS</span></a> section for more info.</p>
<p>This pair_style should currently not be used with the <a class="reference internal" href="dihedral_charmm.html"><span class="doc">charmm dihedral style</span></a> if the latter has non-zero 1-4 weighting
factors. This is because the <em>thole</em> pair style does not know which
pairs are 1-4 partners of which dihedrals.</p>
<p>The <em>lj/cut/thole/long</em> pair style should be used with a <a class="reference internal" href="kspace_style.html"><span class="doc">Kspace solver</span></a>
like PPPM or Ewald, which is only enabled if LAMMPS was built with the kspace
package.</p>
</div>
<div class="section" id="related-commands">
<h2>Related commands</h2>
<p><a class="reference internal" href="fix_drude.html"><span class="doc">fix drude</span></a>, <a class="reference internal" href="fix_langevin_drude.html"><span class="doc">fix langevin/drude</span></a>, <a class="reference internal" href="fix_drude_transform.html"><span class="doc">fix drude/transform</span></a>, <a class="reference internal" href="compute_temp_drude.html"><span class="doc">compute temp/drude</span></a>
<a class="reference external" href="pair_lj_cut_coul_long">pair_style lj/cut/coul/long</a></p>
<p><strong>Default:</strong> none</p>
<hr class="docutils" />
<p id="noskov"><strong>(Noskov)</strong> Noskov, Lamoureux and Roux, J Phys Chem B, 109, 6705 (2005).</p>
<p id="thole"><strong>(Thole)</strong> Chem Phys, 59, 341 (1981).</p>
</div>
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