610 lines
59 KiB
HTML
610 lines
59 KiB
HTML
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<title>pair_style thole command — LAMMPS documentation</title>
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<div class="lammps_version">Version: <b>19 Nov 2024</b></div>
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<li class="toctree-l1"><a class="reference internal" href="Intro.html">1. Introduction</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Install.html">2. Install LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Build.html">3. Build LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Run_head.html">4. Run LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Commands.html">5. Commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Packages.html">6. Optional packages</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Speed.html">7. Accelerate performance</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Howto.html">8. Howto discussions</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Examples.html">9. Example scripts</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Tools.html">10. Auxiliary tools</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Errors.html">11. Errors</a></li>
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<p class="caption" role="heading"><span class="caption-text">Programmer Guide</span></p>
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<li class="toctree-l1"><a class="reference internal" href="Library.html">1. LAMMPS Library Interfaces</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Python_head.html">2. Use Python with LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Modify.html">3. Modifying & extending LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Developer.html">4. Information for Developers</a></li>
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</ul>
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<p class="caption" role="heading"><span class="caption-text">Command Reference</span></p>
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<ul class="current">
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<li class="toctree-l1"><a class="reference internal" href="commands_list.html">Commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fix Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="computes.html">Compute Styles</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_agni.html">pair_style agni command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_aip_water_2dm.html">pair_style aip/water/2dm 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-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-rebo-command">pair_style rebo command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_amoeba.html">pair_style amoeba command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_amoeba.html#pair-style-hippo-command">pair_style hippo command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_atm.html">pair_style atm 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_body_nparticle.html">pair_style body/nparticle command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_body_rounded_polygon.html">pair_style body/rounded/polygon command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_body_rounded_polyhedron.html">pair_style body/rounded/polyhedron 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-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-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-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-dsf-command">pair_style born/coul/dsf command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_born_gauss.html">pair_style born/gauss command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_bpm_spring.html">pair_style bpm/spring 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-poly-command">pair_style brownian/poly 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-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-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-msm-command">pair_style buck/coul/msm command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_buck6d_coul_gauss.html">pair_style buck6d/coul/gauss/dsf command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_buck6d_coul_gauss.html#pair-style-buck6d-coul-gauss-long-command">pair_style buck6d/coul/gauss/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 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-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-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-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-charmmfsw-coul-charmmfsh-command">pair_style lj/charmmfsw/coul/charmmfsh command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_charmm.html#pair-style-lj-charmmfsw-coul-long-command">pair_style lj/charmmfsw/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 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-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_colloid.html">pair_style colloid 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-comb3-command">pair_style comb3 command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_cosine_squared.html">pair_style cosine/squared 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-global-command">pair_style coul/cut/global command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul.html#pair-style-coul-ctip-command">pair_style coul/ctip 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-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-exclude-command">pair_style coul/exclude 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-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-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-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_diel.html">pair_style coul/diel command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul_shield.html">pair_style coul/shield command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul_slater.html">pair_style coul/slater command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul_slater.html#pair-style-coul-slater-cut-command">pair_style coul/slater/cut command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul_slater.html#pair-style-coul-slater-long-command">pair_style coul/slater/long command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coul_tt.html">pair_style coul/tt command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_cs.html">pair_style born/coul/dsf/cs 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">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-born-coul-wolf-cs-command">pair_style born/coul/wolf/cs command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_cs.html#pair-style-buck-coul-long-cs-command">pair_style buck/coul/long/cs command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_cs.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_cs.html#pair-style-coul-wolf-cs-command">pair_style coul/wolf/cs command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_cs.html#pair-style-lj-cut-coul-long-cs-command">pair_style lj/cut/coul/long/cs command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_cs.html#pair-style-lj-class2-coul-long-cs-command">pair_style lj/class2/coul/long/cs command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_dielectric.html">pair_style coul/cut/dielectric command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_dielectric.html#pair-style-coul-long-dielectric-command">pair_style coul/long/dielectric command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_dielectric.html#pair-style-lj-cut-coul-cut-dielectric-command">pair_style lj/cut/coul/cut/dielectric command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_dielectric.html#pair-style-lj-cut-coul-debye-dielectric-command">pair_style lj/cut/coul/debye/dielectric command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_dielectric.html#pair-style-lj-cut-coul-long-dielectric-command">pair_style lj/cut/coul/long/dielectric command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_dielectric.html#pair-style-lj-cut-coul-msm-dielectric-command">pair_style lj/cut/coul/msm/dielectric command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_dielectric.html#pair-style-lj-long-coul-long-dielectric-command">pair_style lj/long/coul/long/dielectric command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_dipole.html">pair_style lj/cut/dipole/cut command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_dipole.html#pair-style-lj-sf-dipole-sf-command">pair_style lj/sf/dipole/sf command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_dipole.html#pair-style-lj-cut-dipole-long-command">pair_style lj/cut/dipole/long command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_dipole.html#pair-style-lj-long-dipole-long-command">pair_style lj/long/dipole/long command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_dpd.html">pair_style dpd command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_dpd.html#pair-style-dpd-tstat-command">pair_style dpd/tstat command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_dpd_coul_slater_long.html">pair_style dpd/coul/slater/long command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_dpd_ext.html">pair_style dpd/ext command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_dpd_ext.html#pair-style-dpd-ext-tstat-command">pair_style dpd/ext/tstat command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_dpd_fdt.html">pair_style dpd/fdt command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_dpd_fdt.html#pair-style-dpd-fdt-energy-command">pair_style dpd/fdt/energy command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_drip.html">pair_style drip command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_dsmc.html">pair_style dsmc command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_e3b.html">pair_style e3b command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_eam.html">pair_style eam command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-alloy-command">pair_style eam/alloy command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-cd-command">pair_style eam/cd command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-cd-old-command">pair_style eam/cd/old command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-fs-command">pair_style eam/fs command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_eam.html#pair-style-eam-he-command">pair_style eam/he command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_edip.html">pair_style edip command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_edip.html#pair-style-edip-multi-command">pair_style edip/multi command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_eff.html">pair_style eff/cut command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_eim.html">pair_style eim command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_exp6_rx.html">pair_style exp6/rx command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_extep.html">pair_style extep command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_fep_soft.html">pair_style lj/cut/soft command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_fep_soft.html#pair-style-lj-cut-coul-cut-soft-command">pair_style lj/cut/coul/cut/soft command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_fep_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_fep_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_fep_soft.html#pair-style-lj-charmm-coul-long-soft-command">pair_style lj/charmm/coul/long/soft command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_fep_soft.html#pair-style-lj-class2-soft-command">pair_style lj/class2/soft command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_fep_soft.html#pair-style-lj-class2-coul-cut-soft-command">pair_style lj/class2/coul/cut/soft command</a></li>
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|
<li class="toctree-l2"><a class="reference internal" href="pair_fep_soft.html#pair-style-lj-class2-coul-long-soft-command">pair_style lj/class2/coul/long/soft command</a></li>
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|
<li class="toctree-l2"><a class="reference internal" href="pair_fep_soft.html#pair-style-coul-cut-soft-command">pair_style coul/cut/soft command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_fep_soft.html#pair-style-coul-long-soft-command">pair_style coul/long/soft command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_fep_soft.html#pair-style-tip4p-long-soft-command">pair_style tip4p/long/soft command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_fep_soft.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_gauss.html">pair_style gauss command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_gauss.html#pair-style-gauss-cut-command">pair_style gauss/cut command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_gayberne.html">pair_style gayberne command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_gran.html">pair_style gran/hooke command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_gran.html#pair-style-gran-hooke-history-command">pair_style gran/hooke/history command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_gran.html#pair-style-gran-hertz-history-command">pair_style gran/hertz/history command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_granular.html">pair_style granular command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_gromacs.html">pair_style lj/gromacs command</a></li>
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|
<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>
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|
<li class="toctree-l2"><a class="reference internal" href="pair_gw.html">pair_style gw command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_gw.html#pair-style-gw-zbl-command">pair_style gw/zbl command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_harmonic_cut.html">pair_style harmonic/cut command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_hbond_dreiding.html">pair_style hbond/dreiding/lj command</a></li>
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|
<li class="toctree-l2"><a class="reference internal" href="pair_hbond_dreiding.html#pair-style-hbond-dreiding-morse-command">pair_style hbond/dreiding/morse command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_hdnnp.html">pair_style hdnnp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_hybrid.html">pair_style hybrid command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_hybrid.html#pair-style-hybrid-molecular-command">pair_style hybrid/molecular command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_hybrid.html#pair-style-hybrid-overlay-command">pair_style hybrid/overlay command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_hybrid.html#pair-style-hybrid-scaled-command">pair_style hybrid/scaled command</a></li>
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|
<li class="toctree-l2"><a class="reference internal" href="pair_ilp_graphene_hbn.html">pair_style ilp/graphene/hbn command</a></li>
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|
<li class="toctree-l2"><a class="reference internal" href="pair_ilp_tmd.html">pair_style ilp/tmd command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_kim.html">pair_style kim command</a></li>
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|
<li class="toctree-l2"><a class="reference internal" href="pair_kolmogorov_crespi_full.html">pair_style kolmogorov/crespi/full command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_kolmogorov_crespi_z.html">pair_style kolmogorov/crespi/z 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_lebedeva_z.html">pair_style lebedeva/z command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_lepton.html">pair_style lepton command</a></li>
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|
<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_lj96.html">pair_style lj96/cut 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_cut_coul.html">pair_style lj/cut/coul/cut command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj_cut_coul.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_cut_coul.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_cut_coul.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_cut_coul.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_cut_coul.html#pair-style-lj-cut-coul-wolf-command">pair_style lj/cut/coul/wolf command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj_cut_sphere.html">pair_style lj/cut/sphere command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj_cut_tip4p.html">pair_style lj/cut/tip4p/cut command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj_cut_tip4p.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_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-coul-long-command">pair_style lj/expand/coul/long command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj_expand_sphere.html">pair_style lj/expand/sphere 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-tip4p-long-command">pair_style lj/long/tip4p/long command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj_relres.html">pair_style lj/relres 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_linear.html">pair_style lj/smooth/linear command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj_switch3_coulgauss_long.html">pair_style lj/switch3/coulgauss/long command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_lj_switch3_coulgauss_long.html#pair-style-mm3-switch3-coulgauss-long-command">pair_style mm3/switch3/coulgauss/long command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_local_density.html">pair_style local/density 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>
|
|
<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_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.html#pair-style-meam-ms-command">pair_style meam/ms command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_meam_spline.html">pair_style meam/spline command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_meam_sw_spline.html">pair_style meam/sw/spline command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_mesocnt.html">pair_style mesocnt command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_mesocnt.html#pair-style-mesocnt-viscous-command">pair_style mesocnt/viscous command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_mesodpd.html">pair_style edpd command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_mesodpd.html#pair-style-mdpd-command">pair_style mdpd command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_mesodpd.html#pair-style-mdpd-rhosum-command">pair_style mdpd/rhosum command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_mesodpd.html#pair-style-tdpd-command">pair_style tdpd command</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_mliap.html">pair_style mliap command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_momb.html">pair_style momb 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-smooth-linear-command">pair_style morse/smooth/linear command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_multi_lucy.html">pair_style multi/lucy command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_multi_lucy_rx.html">pair_style multi/lucy/rx command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_nb3b.html">pair_style nb3b/harmonic command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_nb3b.html#pair-style-nb3b-screened-command">pair_style nb3b/screened 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-split-command">pair_style nm/cut/split command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_nm.html#pair-style-nm-cut-coul-cut-command">pair_style nm/cut/coul/cut command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_nm.html#pair-style-nm-cut-coul-long-command">pair_style nm/cut/coul/long command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_none.html">pair_style none command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_oxdna.html">pair_style oxdna/excv command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_oxdna.html#pair-style-oxdna-stk-command">pair_style oxdna/stk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_oxdna.html#pair-style-oxdna-hbond-command">pair_style oxdna/hbond command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_oxdna.html#pair-style-oxdna-xstk-command">pair_style oxdna/xstk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_oxdna.html#pair-style-oxdna-coaxstk-command">pair_style oxdna/coaxstk command</a></li>
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|
<li class="toctree-l2"><a class="reference internal" href="pair_oxdna2.html">pair_style oxdna2/excv command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_oxdna2.html#pair-style-oxdna2-stk-command">pair_style oxdna2/stk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_oxdna2.html#pair-style-oxdna2-hbond-command">pair_style oxdna2/hbond command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_oxdna2.html#pair-style-oxdna2-xstk-command">pair_style oxdna2/xstk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_oxdna2.html#pair-style-oxdna2-coaxstk-command">pair_style oxdna2/coaxstk command</a></li>
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|
<li class="toctree-l2"><a class="reference internal" href="pair_oxdna2.html#pair-style-oxdna2-dh-command">pair_style oxdna2/dh command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_oxrna2.html">pair_style oxrna2/excv command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_oxrna2.html#pair-style-oxrna2-stk-command">pair_style oxrna2/stk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_oxrna2.html#pair-style-oxrna2-hbond-command">pair_style oxrna2/hbond command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_oxrna2.html#pair-style-oxrna2-xstk-command">pair_style oxrna2/xstk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_oxrna2.html#pair-style-oxrna2-coaxstk-command">pair_style oxrna2/coaxstk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_oxrna2.html#pair-style-oxrna2-dh-command">pair_style oxrna2/dh command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_pace.html">pair_style pace command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_pace.html#pair-style-pace-extrapolation-command">pair_style pace/extrapolation command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_pedone.html">pair_style pedone 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-lps-command">pair_style peri/lps command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_peri.html#pair-style-peri-ves-command">pair_style peri/ves command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_peri.html#pair-style-peri-eps-command">pair_style peri/eps command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_pod.html">pair_style pod 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_python.html">pair_style python 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_rann.html">pair_style rann command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_reaxff.html">pair_style reaxff command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_rebomos.html">pair_style rebomos 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_rheo.html">pair_style rheo command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_rheo_solid.html">pair_style rheo/solid command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_saip_metal.html">pair_style saip/metal command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_sdpd_taitwater_isothermal.html">pair_style sdpd/taitwater/isothermal command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_smatb.html">pair_style smatb command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_smatb.html#pair-style-smatb-single-command">pair_style smatb/single command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_smd_hertz.html">pair_style smd/hertz command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_smd_tlsph.html">pair_style smd/tlsph command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_smd_triangulated_surface.html">pair_style smd/tri_surface command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_smd_ulsph.html">pair_style smd/ulsph command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_smtbq.html">pair_style smtbq command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_snap.html">pair_style snap command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_soft.html">pair_style soft command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_sph_heatconduction.html">pair_style sph/heatconduction command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_sph_idealgas.html">pair_style sph/idealgas command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_sph_lj.html">pair_style sph/lj command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_sph_rhosum.html">pair_style sph/rhosum command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_sph_taitwater.html">pair_style sph/taitwater command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_sph_taitwater_morris.html">pair_style sph/taitwater/morris command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_spica.html">pair_style lj/spica command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_spica.html#pair-style-lj-spica-coul-long-command">pair_style lj/spica/coul/long command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_spica.html#pair-style-lj-spica-coul-msm-command">pair_style lj/spica/coul/msm command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_spin_dipole.html">pair_style spin/dipole/cut command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_spin_dipole.html#pair-style-spin-dipole-long-command">pair_style spin/dipole/long command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_spin_dmi.html">pair_style spin/dmi command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_spin_exchange.html">pair_style spin/exchange command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_spin_exchange.html#pair-style-spin-exchange-biquadratic-command">pair_style spin/exchange/biquadratic command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="pair_spin_magelec.html">pair_style spin/magelec command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_spin_neel.html">pair_style spin/neel 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_srp.html#pair-style-srp-react-command">pair_style srp/react 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-mod-command">pair_style sw/mod command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="pair_sw_angle_table.html">pair_style sw/angle/table 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_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_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-c-command">pair_style tersoff/mod/c 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 current"><a class="current reference internal" href="#">pair_style thole command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#pair-style-lj-cut-thole-long-command">pair_style lj/cut/thole/long command</a><ul>
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<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#mixing-shift-table-tail-correction-restart-rrespa-info">Mixing, shift, table, tail correction, restart, rRESPA info</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#default">Default</a></li>
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</ul>
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</li>
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<li class="toctree-l2"><a class="reference internal" href="pair_threebody_table.html">pair_style threebody/table command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_tracker.html">pair_style tracker 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_uf3.html">pair_style uf3 command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_ufm.html">pair_style ufm 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-table-command">pair_style vashishta/table command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_wf_cut.html">pair_style wf/cut command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_ylz.html">pair_style ylz 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_colloid.html">pair_style yukawa/colloid 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_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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<li class="toctree-l1"><a class="reference internal" href="dumps.html">Dump Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="fix_modify_atc_commands.html">fix_modify AtC commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Bibliography.html">Bibliography</a></li>
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<li class="breadcrumb-item active">pair_style thole command</li>
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<p><span class="math notranslate nohighlight">\(\renewcommand{\AA}{\text{Å}}\)</span></p>
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<section id="pair-style-thole-command">
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<span id="index-2"></span><span id="index-1"></span><span id="index-0"></span><h1>pair_style thole command<a class="headerlink" href="#pair-style-thole-command" title="Link to this heading"></a></h1>
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</section>
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<section id="pair-style-lj-cut-thole-long-command">
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<h1>pair_style lj/cut/thole/long command<a class="headerlink" href="#pair-style-lj-cut-thole-long-command" title="Link to this heading"></a></h1>
|
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<p>Accelerator Variants: <em>lj/cut/thole/long/omp</em></p>
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<section id="syntax">
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<h2>Syntax<a class="headerlink" href="#syntax" title="Link to this heading"></a></h2>
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<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">pair_style</span><span class="w"> </span><span class="n">style</span><span class="w"> </span><span class="n">args</span>
|
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</pre></div>
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</div>
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<ul class="simple">
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<li><p>style = <em>thole</em> or <em>lj/cut/thole/long</em></p></li>
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<li><p>args = list of arguments for a particular style</p></li>
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</ul>
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<pre class="literal-block"><em>thole</em> args = damp cutoff
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|
damp = global damping parameter
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|
cutoff = global cutoff (distance units)
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<em>lj/cut/thole/long</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>
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</section>
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<section id="examples">
|
|
<h2>Examples<a class="headerlink" href="#examples" title="Link to this heading"></a></h2>
|
|
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">pair_style</span><span class="w"> </span><span class="n">hybrid</span><span class="o">/</span><span class="n">overlay</span><span class="w"> </span><span class="n">...</span><span class="w"> </span><span class="n">thole</span><span class="w"> </span><span class="m">2.6</span><span class="w"> </span><span class="m">12.0</span>
|
|
<span class="k">pair_coeff</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="n">thole</span><span class="w"> </span><span class="m">1.0</span>
|
|
<span class="k">pair_coeff</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="m">2</span><span class="w"> </span><span class="n">thole</span><span class="w"> </span><span class="m">1.0</span><span class="w"> </span><span class="m">2.6</span><span class="w"> </span><span class="m">10.0</span>
|
|
<span class="k">pair_coeff</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="m">2</span><span class="w"> </span><span class="n">thole</span><span class="w"> </span><span class="m">1.0</span><span class="w"> </span><span class="m">2.6</span>
|
|
|
|
<span class="k">pair_style</span><span class="w"> </span><span class="n">lj</span><span class="o">/</span><span class="n">cut</span><span class="o">/</span><span class="n">thole</span><span class="o">/</span><span class="n">long</span><span class="w"> </span><span class="m">2.6</span><span class="w"> </span><span class="m">12.0</span>
|
|
</pre></div>
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|
</div>
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<p>Example input scripts available: examples/PACKAGES/drude</p>
|
|
</section>
|
|
<section id="description">
|
|
<h2>Description<a class="headerlink" href="#description" title="Link to this heading"></a></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="Howto_drude.html"><span class="doc">thermalized Drude oscillator model</span></a> in LAMMPS and polarizable models in LAMMPS are
|
|
discussed on the <a class="reference internal" href="Howto_polarizable.html"><span class="doc">Howto polarizable</span></a> doc page.</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_style 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 notranslate nohighlight">
|
|
\[T_{ij}(r_{ij}) = 1 - \left( 1 +
|
|
\frac{s_{ij} r_{ij} }{2} \right)
|
|
\exp \left( - s_{ij} r_{ij} \right)\]</div>
|
|
<p>This function results from an adaptation to point charges
|
|
<a class="reference internal" href="#noskov1"><span class="std std-ref">(Noskov)</span></a> of the dipole screening scheme originally proposed
|
|
by <a class="reference internal" href="#thole1"><span class="std std-ref">Thole</span></a>. The scaling coefficient <span class="math notranslate nohighlight">\(s_{ij}\)</span> is determined
|
|
by the polarizability of the atoms, <span class="math notranslate nohighlight">\(\alpha_i\)</span>, and by a Thole
|
|
damping parameter <span class="math notranslate nohighlight">\(a\)</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 notranslate nohighlight">
|
|
\[s_{ij} = \frac{ a_{ij} }{
|
|
(\alpha_{ij})^{1/3} } = \frac{ (a_i + a_j)/2 }{
|
|
[(\alpha_i\alpha_j)^{1/2}]^{1/3} }\]</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 notranslate nohighlight">\(q_{D,i}\)</span>, and opposite
|
|
charges, <span class="math notranslate nohighlight">\(-q_{D,i}\)</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 notranslate nohighlight">\(q_i\)</span>, but
|
|
only to the <span class="math notranslate nohighlight">\(-q_{D,i}\)</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><p><span class="math notranslate nohighlight">\(\alpha\)</span> (distance units^3)</p></li>
|
|
<li><p>damp</p></li>
|
|
<li><p>cutoff (distance units)</p></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><p><span class="math notranslate nohighlight">\(\epsilon\)</span> (energy units)</p></li>
|
|
<li><p><span class="math notranslate nohighlight">\(\sigma\)</span> (length units)</p></li>
|
|
<li><p><span class="math notranslate nohighlight">\(\alpha\)</span> (distance units^3)</p></li>
|
|
<li><p>damp</p></li>
|
|
<li><p>LJ cutoff (distance units)</p></li>
|
|
</ul>
|
|
<p>The last two coefficients are optional and default to the global values from
|
|
the <em>pair_style</em> 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 on the <a class="reference internal" href="Speed_packages.html"><span class="doc">Accelerator packages</span></a>
|
|
page. 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, INTEL, KOKKOS,
|
|
OPENMP, and OPT packages, respectively. They are only enabled if
|
|
LAMMPS was built with those packages. See the <a class="reference internal" href="Build_package.html"><span class="doc">Build package</span></a> page 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="Run_options.html"><span class="doc">-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 the <a class="reference internal" href="Speed_packages.html"><span class="doc">Accelerator packages</span></a> page for more
|
|
instructions on how to use the accelerated styles effectively.</p>
|
|
</section>
|
|
<section id="mixing-shift-table-tail-correction-restart-rrespa-info">
|
|
<h2>Mixing, shift, table, tail correction, restart, rRESPA info<a class="headerlink" href="#mixing-shift-table-tail-correction-restart-rrespa-info" title="Link to this heading"></a></h2>
|
|
<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 notranslate nohighlight">
|
|
\[\begin{split}\alpha_{ij} = & \sqrt{\alpha_i\alpha_j} \\
|
|
& \\
|
|
a_{ij} = & \frac 1 2 (a_i + a_j)\end{split}\]</div>
|
|
</section>
|
|
<section id="restrictions">
|
|
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Link to this heading"></a></h2>
|
|
<p>These pair styles are part of the DRUDE package. They are only
|
|
enabled if LAMMPS was built with that package. See the <a class="reference internal" href="Build_package.html"><span class="doc">Build package</span></a> page 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>
|
|
</section>
|
|
<section id="related-commands">
|
|
<h2>Related commands<a class="headerlink" href="#related-commands" title="Link to this heading"></a></h2>
|
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<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>
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<a class="reference internal" href="pair_lj_cut_coul.html"><span class="doc">pair_style lj/cut/coul/long</span></a></p>
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<p id="noskov1"><strong>(Noskov)</strong> Noskov, Lamoureux and Roux, J Phys Chem B, 109, 6705 (2005).</p>
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<p id="thole1"><strong>(Thole)</strong> Chem Phys, 59, 341 (1981).</p>
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