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725 lines
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<title>pair_style polymorphic 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="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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<ul>
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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>
|
||
<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>
|
||
<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>
|
||
<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>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_fep_soft.html">pair_style lj/cut/soft command</a></li>
|
||
<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>
|
||
<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>
|
||
<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>
|
||
<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>
|
||
<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>
|
||
<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>
|
||
<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>
|
||
<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>
|
||
<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>
|
||
<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>
|
||
<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>
|
||
<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-cut-command">pair_style gauss/cut 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_gran.html">pair_style gran/hooke 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-hertz-history-command">pair_style gran/hertz/history command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_granular.html">pair_style granular 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-coul-gromacs-command">pair_style lj/gromacs/coul/gromacs command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_gw.html">pair_style gw command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_gw.html#pair-style-gw-zbl-command">pair_style gw/zbl command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_harmonic_cut.html">pair_style harmonic/cut 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-morse-command">pair_style hbond/dreiding/morse command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_hdnnp.html">pair_style hdnnp 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-molecular-command">pair_style hybrid/molecular 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-scaled-command">pair_style hybrid/scaled command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_ilp_graphene_hbn.html">pair_style ilp/graphene/hbn command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_ilp_tmd.html">pair_style ilp/tmd 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_kolmogorov_crespi_full.html">pair_style kolmogorov/crespi/full command</a></li>
|
||
<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>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_lepton.html">pair_style lepton 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_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>
|
||
<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>
|
||
<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>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_oxdna2.html">pair_style oxdna2/excv command</a></li>
|
||
<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>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_oxdna2.html#pair-style-oxdna2-dh-command">pair_style oxdna2/dh command</a></li>
|
||
<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>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_pace.html#pair-style-pace-extrapolation-command">pair_style pace/extrapolation command</a></li>
|
||
<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 current"><a class="current reference internal" href="#">pair_style polymorphic 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="#mixing-shift-table-tail-correction-restart-rrespa-info">Mixing, shift, table, tail correction, restart, rRESPA info</a></li>
|
||
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
||
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
||
</ul>
|
||
</li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_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>
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<li class="toctree-l2"><a class="reference internal" href="pair_sph_rhosum.html">pair_style sph/rhosum command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_sph_taitwater.html">pair_style sph/taitwater command</a></li>
|
||
<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>
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<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>
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<li class="toctree-l2"><a class="reference internal" href="pair_spin_dmi.html">pair_style spin/dmi command</a></li>
|
||
<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>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_srp.html">pair_style srp command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_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_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"><a class="reference internal" href="pair_thole.html">pair_style thole command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_thole.html#pair-style-lj-cut-thole-long-command">pair_style lj/cut/thole/long command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_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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<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="fix_modify_atc_commands.html">fix_modify AtC commands</a></li>
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<li class="breadcrumb-item active">pair_style polymorphic command</li>
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<a href="https://www.lammps.org"><img src="_static/lammps-logo.png" width="64" height="16" alt="LAMMPS Homepage"></a> | <a href="Commands_all.html">Commands</a>
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<div itemprop="articleBody">
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<p><span class="math notranslate nohighlight">\(\renewcommand{\AA}{\text{Å}}\)</span></p>
|
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<section id="pair-style-polymorphic-command">
|
||
<span id="index-0"></span><h1>pair_style polymorphic command<a class="headerlink" href="#pair-style-polymorphic-command" title="Link to this heading"></a></h1>
|
||
<section id="syntax">
|
||
<h2>Syntax<a class="headerlink" href="#syntax" 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">polymorphic</span>
|
||
</pre></div>
|
||
</div>
|
||
<p>style = <em>polymorphic</em></p>
|
||
</section>
|
||
<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">polymorphic</span>
|
||
<span class="k">pair_coeff</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="n">FeCH_BOP_I.poly</span><span class="w"> </span><span class="n">Fe</span><span class="w"> </span><span class="n">C</span><span class="w"> </span><span class="n">H</span>
|
||
<span class="k">pair_coeff</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="n">TlBr_msw.poly</span><span class="w"> </span><span class="n">Tl</span><span class="w"> </span><span class="n">Br</span>
|
||
<span class="k">pair_coeff</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="n">CuTa_eam.poly</span><span class="w"> </span><span class="n">Cu</span><span class="w"> </span><span class="n">Ta</span>
|
||
<span class="k">pair_coeff</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="n">GaN_tersoff.poly</span><span class="w"> </span><span class="n">Ga</span><span class="w"> </span><span class="n">N</span>
|
||
<span class="k">pair_coeff</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="n">GaN_sw.poly</span><span class="w"> </span><span class="n">Ga</span><span class="w"> </span><span class="n">N</span>
|
||
</pre></div>
|
||
</div>
|
||
</section>
|
||
<section id="description">
|
||
<h2>Description<a class="headerlink" href="#description" title="Link to this heading"></a></h2>
|
||
<p>The <em>polymorphic</em> pair style computes a 3-body free-form potential
|
||
(<a class="reference internal" href="#zhou3"><span class="std std-ref">Zhou3</span></a>) for the energy E of a system of atoms as</p>
|
||
<div class="math notranslate nohighlight">
|
||
\[\begin{split}E & = \frac{1}{2}\sum_{i=1}^{i=N}\sum_{j=1}^{j=N}\left[\left(1-\delta_{ij}\right)\cdot U_{IJ}\left(r_{ij}\right)-\left(1-\eta_{ij}\right)\cdot F_{IJ}\left(X_{ij}\right)\cdot V_{IJ}\left(r_{ij}\right)\right] \\
|
||
X_{ij} & = \sum_{k=i_1,k\neq j}^{i_N}W_{IK}\left(r_{ik}\right)\cdot G_{JIK}\left(\cos\theta_{jik}\right)\cdot P_{JIK}\left(\Delta r_{jik}\right) \\
|
||
\Delta r_{jik} & = r_{ij}-\xi_{IJ}\cdot r_{ik}\end{split}\]</div>
|
||
<p>where I, J, K represent species of atoms i, j, and k, <span class="math notranslate nohighlight">\(i_1, ...,
|
||
i_N\)</span> represents a list of <em>i</em>‘s neighbors, <span class="math notranslate nohighlight">\(\delta_{ij}\)</span> is a
|
||
Dirac constant (i.e., <span class="math notranslate nohighlight">\(\delta_{ij} = 1\)</span> when <span class="math notranslate nohighlight">\(i = j\)</span>, and
|
||
<span class="math notranslate nohighlight">\(\delta_{ij} = 0\)</span> otherwise), <span class="math notranslate nohighlight">\(\eta_{ij}\)</span> is similar
|
||
constant that can be set either to <span class="math notranslate nohighlight">\(\eta_{ij} = \delta_{ij}\)</span> or
|
||
<span class="math notranslate nohighlight">\(\eta_{ij} = 1 - \delta_{ij}\)</span> depending on the potential type,
|
||
<span class="math notranslate nohighlight">\(U_{IJ}(r_{ij})\)</span>, <span class="math notranslate nohighlight">\(V_{IJ}(r_{ij})\)</span>, <span class="math notranslate nohighlight">\(W_{IK}(r_{ik})\)</span>
|
||
are pair functions, <span class="math notranslate nohighlight">\(G_{JIK}(\cos\theta_{jik})\)</span> is an angular
|
||
function, <span class="math notranslate nohighlight">\(P_{JIK}(\Delta r_{jik})\)</span> is a function of atomic
|
||
spacing differential <span class="math notranslate nohighlight">\(\Delta r_{jik} = r_{ij} - \xi_{IJ} \cdot
|
||
r_{ik}\)</span> with <span class="math notranslate nohighlight">\(\xi_{IJ}\)</span> being a pair-dependent parameter, and
|
||
<span class="math notranslate nohighlight">\(F_{IJ}(X_{ij})\)</span> is a function of the local environment variable
|
||
<span class="math notranslate nohighlight">\(X_{ij}\)</span>. This generic potential is fully defined once the
|
||
constants <span class="math notranslate nohighlight">\(\eta_{ij}\)</span> and <span class="math notranslate nohighlight">\(\xi_{IJ}\)</span>, and the six functions
|
||
<span class="math notranslate nohighlight">\(U_{IJ}(r_{ij})\)</span>, <span class="math notranslate nohighlight">\(V_{IJ}(r_{ij})\)</span>, <span class="math notranslate nohighlight">\(W_{IK}(r_{ik})\)</span>,
|
||
<span class="math notranslate nohighlight">\(G_{JIK}(\cos\theta_{jik})\)</span>, <span class="math notranslate nohighlight">\(P_{JIK}(\Delta r_{jik})\)</span>, and
|
||
<span class="math notranslate nohighlight">\(F_{IJ}(X_{ij})\)</span> are given. Here LAMMPS uses a global parameter
|
||
<span class="math notranslate nohighlight">\(\eta\)</span> to represent <span class="math notranslate nohighlight">\(\eta_{ij}\)</span>. When <span class="math notranslate nohighlight">\(\eta = 1\)</span>,
|
||
<span class="math notranslate nohighlight">\(\eta_{ij} = 1 - \delta_{ij}\)</span>, otherwise <span class="math notranslate nohighlight">\(\eta_{ij} =
|
||
\delta_{ij}\)</span>. Additionally, <span class="math notranslate nohighlight">\(\eta = 3\)</span> indicates that the function
|
||
<span class="math notranslate nohighlight">\(P_{JIK}(\Delta r)\)</span> depends on species I, J and K, otherwise
|
||
<span class="math notranslate nohighlight">\(P_{JIK}(\Delta r) = P_{IK}(\Delta r)\)</span> only depends on species I
|
||
and K. Note that these six functions are all one dimensional, and hence
|
||
can be provided in a tabular form. This allows users to design different
|
||
potentials solely based on a manipulation of these functions. For
|
||
instance, the potential reduces to a Stillinger-Weber potential
|
||
(<a class="reference internal" href="#sw"><span class="std std-ref">SW</span></a>) if we set</p>
|
||
<div class="math notranslate nohighlight">
|
||
\[\begin{split}\eta_{ij} & = \delta_{ij} (\eta = 2~or~\eta = 0),\xi_{IJ}=0 \\
|
||
U_{IJ}\left(r\right) & = A_{IJ}\cdot\epsilon_{IJ}\cdot \left(\frac{\sigma_{IJ}}{r}\right)^q\cdot \left[B_{IJ}\cdot \left(\frac{\sigma_{IJ}}{r}\right)^{p-q}-1\right]\cdot exp\left(\frac{\sigma_{IJ}}{r-a_{IJ}\cdot \sigma_{IJ}}\right) \\
|
||
V_{IJ}\left(r\right) & = \sqrt{\lambda_{IJ}\cdot \epsilon_{IJ}}\cdot exp\left(\frac{\gamma_{IJ}\cdot \sigma_{IJ}}{r-a_{IJ}\cdot \sigma_{IJ}}\right) \\
|
||
F_{IJ}\left(X\right) & = -X \\
|
||
P_{JIK}\left(\Delta r\right) & = P_{IK}\left(\Delta r\right) = 1 \\
|
||
W_{IJ}\left(r\right) & = \sqrt{\lambda_{IJ}\cdot \epsilon_{IJ}}\cdot exp\left(\frac{\gamma_{IJ}\cdot \sigma_{IJ}}{r-a_{IJ}\cdot \sigma_{IJ}}\right) \\
|
||
G_{JIK}\left(\cos\theta\right) & = \left(\cos\theta+\frac{1}{3}\right)^2\end{split}\]</div>
|
||
<p>The potential reduces to a Tersoff potential (<a class="reference internal" href="#tersoff"><span class="std std-ref">Tersoff</span></a>
|
||
or <a class="reference internal" href="#poly-albe"><span class="std std-ref">Albe1</span></a>) if we set</p>
|
||
<div class="math notranslate nohighlight">
|
||
\[\begin{split}\eta_{ij} & = \delta_{ij} (\eta = 2~or~\eta = 0),\xi_{IJ}=1 \\
|
||
U_{IJ}\left(r\right) & = \frac{D_{e,IJ}}{S_{IJ}-1}\cdot exp\left[-\beta_{IJ}\sqrt{2S_{IJ}}\left(r-r_{e,IJ}\right)\right]\cdot f_{c,IJ}\left(r\right) \\
|
||
V_{IJ}\left(r\right) & = \frac{S_{IJ}\cdot D_{e,IJ}}{S_{IJ}-1}\cdot exp\left[-\beta_{IJ}\sqrt{\frac{2}{S_{IJ}}}\left(r-r_{e,IJ}\right)\right]\cdot f_{c,IJ}\left(r\right) \\
|
||
F_{IJ}\left(X\right) & = \left(1+X\right)^{-\frac{1}{2}} \\
|
||
P_{JIK}\left(\Delta r\right) & = P_{IK}\left(\Delta r\right) = exp\left(2\mu_{IK}\cdot \Delta r\right) \\
|
||
W_{IJ}\left(r\right) & = f_{c,IJ}\left(r\right) \\
|
||
G_{JIK}\left(\cos\theta\right) & = \gamma_{IK}\left[1+\frac{c_{IK}^2}{d_{IK}^2}-\frac{c_{IK}^2}{d_{IK}^2+\left(h_{IK}+\cos\theta\right)^2}\right]\end{split}\]</div>
|
||
<p>where</p>
|
||
<div class="math notranslate nohighlight">
|
||
\[\begin{split}f_{c,IJ}\left(r\right)=\left\{\begin{array}{l}
|
||
1, r\leq R_{IJ}-D_{IJ} \\
|
||
\frac{1}{2}+\frac{1}{2}cos\left[\frac{\pi\left(r+D_{IJ}-R_{IJ}\right)}{2D_{IJ}}\right], R_{IJ}-D_{IJ} < r < R_{IJ}+D_{IJ} \\
|
||
0, r \geq R_{IJ}+D_{IJ}
|
||
\end{array}\right.\end{split}\]</div>
|
||
<p>The potential reduces to a modified Stillinger-Weber potential
|
||
(<a class="reference internal" href="#zhou3"><span class="std std-ref">Zhou3</span></a>) if we set</p>
|
||
<div class="math notranslate nohighlight">
|
||
\[\begin{split}\eta_{ij} & = \delta_{ij} (\eta = 2~or~\eta = 0),\xi_{IJ}=0 \\
|
||
U_{IJ}\left(r\right) & = \varphi_{R,IJ}\left(r\right)-\varphi_{A,IJ}\left(r\right) \\
|
||
V_{IJ}\left(r\right) & = u_{IJ}\left(r\right) \\
|
||
F_{IJ}\left(X\right) & = -X \\
|
||
P_{JIK}\left(\Delta r\right) & = P_{IK}\left(\Delta r\right) = 1 \\
|
||
W_{IJ}\left(r\right) & = u_{IJ}\left(r\right) \\
|
||
G_{JIK}\left(\cos\theta\right) & = g_{JIK}\left(\cos\theta\right)\end{split}\]</div>
|
||
<p>The potential reduces to a Rockett-Tersoff potential (<a class="reference internal" href="#wang3"><span class="std std-ref">Wang3</span></a>) if we set</p>
|
||
<div class="math notranslate nohighlight">
|
||
\[\begin{split}\eta_{ij} & = \delta_{ij} (\eta = 2~or~\eta = 0),\xi_{IJ}=1 \\
|
||
U_{IJ}\left(r\right) & = A_{IJ}exp\left(-\lambda_{1,IJ}\cdot r\right)f_{c,IJ}\left(r\right)f_{ca,IJ}\left(r\right) \\
|
||
V_{IJ}\left(r\right) & = \left\{\begin{array}{l}B_{IJ}exp\left(-\lambda_{2,IJ}\cdot r\right)f_{c,IJ}\left(r\right)+ \\ A_{IJ}exp\left(-\lambda_{1,IJ}\cdot r\right)f_{c,IJ}\left(r\right) \left[1-f_{ca,IJ}\left(r\right)\right]\end{array} \right\} \\
|
||
F_{IJ}\left(X\right) & = \left[1+\left(\beta_{IJ}X\right)^{n_{IJ}}\right]^{-\frac{1}{2n_{IJ}}} \\
|
||
P_{JIK}\left(\Delta r\right) & = P_{IK}\left(\Delta r\right) = exp\left(\lambda_{3,IK}\cdot \Delta r^3\right) \\
|
||
W_{IJ}\left(r\right) & = f_{c,IJ}\left(r\right) \\
|
||
G_{JIK}\left(\cos\theta\right) & = 1+\frac{c_{IK}^2}{d_{IK}^2}-\frac{c_{IK}^2}{d_{IK}^2+\left(h_{IK}+\cos\theta\right)^2}\end{split}\]</div>
|
||
<p>where <span class="math notranslate nohighlight">\(f_{ca,IJ}(r)\)</span> is similar to the <span class="math notranslate nohighlight">\(f_{c,IJ}(r)\)</span> defined
|
||
above:</p>
|
||
<div class="math notranslate nohighlight">
|
||
\[\begin{split}f_{ca,IJ}\left(r\right)=\left\{\begin{array}{l}
|
||
1, r\leq R_{a,IJ}-D_{a,IJ} \\
|
||
\frac{1}{2}+\frac{1}{2}cos\left[\frac{\pi\left(r+D_{a,IJ}-R_{a,IJ}\right)}{2D_{a,IJ}}\right], R_{a,IJ}-D_{a,IJ} < r < R_{a,IJ}+D_{a,IJ} \\
|
||
0, r \geq R_{a,IJ}+D_{a,IJ}
|
||
\end{array}\right.\end{split}\]</div>
|
||
<p>The potential becomes the embedded atom method (<a class="reference internal" href="#poly-daw"><span class="std std-ref">Daw</span></a>)
|
||
if we set</p>
|
||
<div class="math notranslate nohighlight">
|
||
\[\begin{split}\eta_{ij} & = 1-\delta_{ij} (\eta = 1),\xi_{IJ}=0 \\
|
||
U_{IJ}\left(r\right) & = \phi_{IJ}\left(r\right) \\
|
||
V_{IJ}\left(r\right) & = 1 \\
|
||
F_{II}\left(X\right) & = -2F_I\left(X\right) \\
|
||
P_{JIK}\left(\Delta r\right) & = P_{IK}\left(\Delta r\right) = 1 \\
|
||
W_{IJ}\left(r\right) & = f_{J}\left(r\right) \\
|
||
G_{JIK}\left(\cos\theta\right) & = 1\end{split}\]</div>
|
||
<p>In the embedded atom method case, <span class="math notranslate nohighlight">\(\phi_{IJ}(r)\)</span> is the pair
|
||
energy, <span class="math notranslate nohighlight">\(F_I(X)\)</span> is the embedding energy, <em>X</em> is the local
|
||
electron density, and <span class="math notranslate nohighlight">\(f_J(r)\)</span> is the atomic electron density
|
||
function.</p>
|
||
<p>The potential reduces to another type of Tersoff potential (<a class="reference internal" href="#zhou4"><span class="std std-ref">Zhou4</span></a>) if we set</p>
|
||
<div class="math notranslate nohighlight">
|
||
\[\begin{split}\eta_{ij} & = \delta_{ij} (\eta = 3),\xi_{IJ}=1 \\
|
||
U_{IJ}\left(r\right) & = \frac{D_{e,IJ}}{S_{IJ}-1}\cdot exp\left[-\beta_{IJ}\sqrt{2S_{IJ}}\left(r-r_{e,IJ}\right)\right]\cdot f_{c,IJ}\left(r\right) \cdot T_{IJ}\left(r\right)+V_{ZBL,IJ}\left(r\right)\left[1-T_{IJ}\left(r\right)\right] \\
|
||
V_{IJ}\left(r\right) & = \frac{S_{IJ}\cdot D_{e,IJ}}{S_{IJ}-1}\cdot exp\left[-\beta_{IJ}\sqrt{\frac{2}{S_{IJ}}}\left(r-r_{e,IJ}\right)\right]\cdot f_{c,IJ}\left(r\right) \cdot T_{IJ}\left(r\right) \\
|
||
F_{IJ}\left(X\right) & = \left(1+X\right)^{-\frac{1}{2}} \\
|
||
P_{JIK}\left(\Delta r\right) & = \omega_{JIK} \cdot exp\left(\alpha_{JIK}\cdot \Delta r\right) \\
|
||
W_{IJ}\left(r\right) & = f_{c,IJ}\left(r\right) \\
|
||
G_{JIK}\left(\cos\theta\right) & = \gamma_{JIK}\left[1+\frac{c_{JIK}^2}{d_{JIK}^2}-\frac{c_{JIK}^2}{d_{JIK}^2+\left(h_{JIK}+\cos\theta\right)^2}\right] \\
|
||
T_{IJ}\left(r\right) & = \frac{1}{1+exp\left[-b_{f,IJ}\left(r-r_{f,IJ}\right)\right]} \\
|
||
V_{ZBL,IJ}\left(r\right) & = 14.4 \cdot \frac{Z_I \cdot Z_J}{r}\sum_{k=1}^{4}\mu_k \cdot exp\left[-\nu_k \left(Z_I^{0.23}+Z_J^{0.23}\right) r\right]\end{split}\]</div>
|
||
<p>where <span class="math notranslate nohighlight">\(f_{c,IJ}(r)\)</span> is the same as defined above. This Tersoff
|
||
potential differs from the one above because the <span class="math notranslate nohighlight">\(P_{JIK}(\Delta
|
||
r)\)</span> function is now dependent on all three species I, J, and K.</p>
|
||
<p>If the tabulated functions are created using the parameters of
|
||
Stillinger-Weber, Tersoff, and EAM potentials, the polymorphic pair
|
||
style will produce the same global properties (energies and stresses)
|
||
and the same forces as the <a class="reference internal" href="pair_sw.html"><span class="doc">sw</span></a>, <a class="reference internal" href="pair_tersoff.html"><span class="doc">tersoff</span></a>, and <a class="reference internal" href="pair_eam.html"><span class="doc">eam</span></a> pair styles. The polymorphic
|
||
pair style also produces the same per-atom properties (energies and
|
||
stresses) as the corresponding <a class="reference internal" href="pair_tersoff.html"><span class="doc">tersoff</span></a> and
|
||
<a class="reference internal" href="pair_eam.html"><span class="doc">eam</span></a> pair styles. However, due to a different
|
||
partitioning of global properties to per-atom properties, the
|
||
polymorphic pair style will produce different per-atom properties
|
||
(energies and stresses) as the <a class="reference internal" href="pair_sw.html"><span class="doc">sw</span></a> pair style. This does
|
||
not mean that polymorphic pair style is different from the sw pair
|
||
style. It just means that the definitions of the atom energies and atom
|
||
stresses are different.</p>
|
||
<p>Only a single pair_coeff command is used with the polymorphic pair style
|
||
which specifies a potential file for all needed elements. These are
|
||
mapped to LAMMPS atom types by specifying N additional arguments after
|
||
the filename in the pair_coeff command, where N is the number of LAMMPS
|
||
atom types:</p>
|
||
<ul class="simple">
|
||
<li><p>filename</p></li>
|
||
<li><p>N element names = mapping of polymorphic potential elements to atom types</p></li>
|
||
</ul>
|
||
<p>See the pair_coeff page for alternate ways to specify the path for
|
||
the potential file. Several files for polymorphic potentials are
|
||
included in the potentials directory of the LAMMPS distribution. They
|
||
have a “poly” suffix.</p>
|
||
<p>As an example, imagine the GaN_tersoff.poly file has tabulated functions
|
||
for Ga-N tersoff potential. If your LAMMPS simulation has 4 atom types and
|
||
you want the first 3 to be Ga, and the fourth to be N, you would use the
|
||
following pair_coeff command:</p>
|
||
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">pair_coeff</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="n">GaN_tersoff.poly</span><span class="w"> </span><span class="n">Ga</span><span class="w"> </span><span class="n">Ga</span><span class="w"> </span><span class="n">Ga</span><span class="w"> </span><span class="n">N</span>
|
||
</pre></div>
|
||
</div>
|
||
<p>The first two arguments must be * * to span all pairs of LAMMPS atom
|
||
types. The first three Ga arguments map LAMMPS atom types 1,2,3 to the
|
||
Ga element in the polymorphic file. The final N argument maps LAMMPS
|
||
atom type 4 to the N element in the polymorphic file. If a mapping value
|
||
is specified as NULL, the mapping is not performed. This can be used
|
||
when an polymorphic potential is used as part of the hybrid pair
|
||
style. The NULL values are placeholders for atom types that will be used
|
||
with other potentials.</p>
|
||
<p>Potential files in the potentials directory of the LAMMPS distribution
|
||
have a “.poly” suffix. At the beginning of the files, an unlimited
|
||
number of lines starting with ‘#’ are used to describe the potential and
|
||
are ignored by LAMMPS. The next line lists two numbers:</p>
|
||
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>ntypes eta
|
||
</pre></div>
|
||
</div>
|
||
<p>Here <em>ntypes</em> represent total number of species defined in the potential
|
||
file, <span class="math notranslate nohighlight">\(\eta = 1\)</span> reduces to embedded atom method, <span class="math notranslate nohighlight">\(\eta = 3\)</span>
|
||
assumes a three species dependent <span class="math notranslate nohighlight">\(P_{JIK}(\Delta r)\)</span> function,
|
||
and all other values of <span class="math notranslate nohighlight">\(\eta\)</span> assume a two species dependent
|
||
<span class="math notranslate nohighlight">\(P_{JK}(\Delta r)\)</span> function. The value of <em>ntypes</em> must equal the
|
||
total number of different species defined in the pair_coeff command. The
|
||
next <em>ntypes</em> lines each lists two numbers and a character string
|
||
representing atomic number, atomic mass, and name of the species of the
|
||
ntypes elements:</p>
|
||
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>atomic-number atomic-mass element-name(1)
|
||
atomic-number atomic-mass element-name(2)
|
||
...
|
||
atomic-number atomic-mass element-name(ntypes)
|
||
</pre></div>
|
||
</div>
|
||
<p>The next line contains four numbers:</p>
|
||
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>nr ntheta nx xmax
|
||
</pre></div>
|
||
</div>
|
||
<p>Here nr is total number of tabular points for radial functions U, V, W,
|
||
P, ntheta is total number of tabular points for the angular function G,
|
||
nx is total number of tabular points for the function F, xmax is a
|
||
maximum value of the argument of function F. Note that the pair
|
||
functions <span class="math notranslate nohighlight">\(U_{IJ}(r)\)</span>, <span class="math notranslate nohighlight">\(V_{IJ}(r)\)</span>, <span class="math notranslate nohighlight">\(W_{IJ}(r)\)</span> are
|
||
uniformly tabulated between 0 and cutoff distance of the IJ pair,
|
||
<span class="math notranslate nohighlight">\(G_{JIK}(\cos\theta)\)</span> is uniformly tabulated between -1 and 1,
|
||
<span class="math notranslate nohighlight">\(P_{JIK}(\Delta r)\)</span> is uniformly tabulated between -rcmax and
|
||
rcmax where rcmax is the maximum cutoff distance of all pairs, and
|
||
<span class="math notranslate nohighlight">\(F_{IJ}(X)\)</span> is uniformly tabulated between 0 and xmax. Linear
|
||
extrapolation is assumed if actual simulations exceed these ranges.</p>
|
||
<p>The next ntypes*(ntypes+1)/2 lines contain two numbers:</p>
|
||
<pre class="literal-block">cut xi(1)
|
||
cut xi(2)
|
||
...
|
||
cut xi(ntypes*(ntypes+1)/2)</pre>
|
||
<p>Here cut means the cutoff distance of the pair functions, “xi” is
|
||
<span class="math notranslate nohighlight">\(\xi\)</span> as defined in the potential functions above. The
|
||
ntypes*(ntypes+1)/2 lines are related to the pairs according to the
|
||
sequence of first ii (self) pairs, i = 1, 2, …, ntypes, and then ij
|
||
(cross) pairs, i = 1, 2, …, ntypes-1, and j = i+1, i+2, …, ntypes
|
||
(i.e., the sequence of the ij pairs follows 11, 22, …, 12, 13, 14,
|
||
…, 23, 24, …).</p>
|
||
<p>In the final blocks of the potential file, U, V, W, P, G, and F
|
||
functions are listed sequentially. First, U functions are given for each
|
||
of the ntypes*(ntypes+1)/2 pairs according to the sequence described
|
||
above. For each of the pairs, nr values are listed. Next, similar arrays
|
||
are given for V and W functions. If P functions depend only on pair
|
||
species, i.e., <span class="math notranslate nohighlight">\(\eta \neq 3\)</span>, then P functions are also listed the
|
||
same way the next. If P functions depend on three species, i.e.,
|
||
<span class="math notranslate nohighlight">\(\eta = 3\)</span>, then P functions are listed for all the
|
||
ntypes*ntypes*ntypes IJK triplets in a natural sequence I from 1 to
|
||
ntypes, J from 1 to ntypes, and K from 1 to ntypes (i.e., IJK = 111,
|
||
112, 113, …, 121, 122, 123 …, 211, 212, …). Next, G functions are
|
||
listed for all the ntypes*ntypes*ntypes IJK triplets similarly. For each
|
||
of the G functions, ntheta values are listed. Finally, F functions are
|
||
listed for all the ntypes*(ntypes+1)/2 pairs in the same sequence as
|
||
described above. For each of the F functions, nx values are listed.</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>This pair style does not support the <a class="reference internal" href="pair_modify.html"><span class="doc">pair_modify</span></a>
|
||
shift, table, and tail options.</p>
|
||
<p>This pair style does not write their information to <a class="reference internal" href="restart.html"><span class="doc">binary restart
|
||
files</span></a>, since it is stored in potential files. Thus, you need
|
||
to re-specify the pair_style and pair_coeff commands in an input script
|
||
that reads a restart file.</p>
|
||
</section>
|
||
<hr class="docutils" />
|
||
<section id="restrictions">
|
||
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Link to this heading"></a></h2>
|
||
<p>If using create_atoms command, atomic masses must be defined in the
|
||
input script. If using read_data, atomic masses must be defined in the
|
||
atomic structure data file.</p>
|
||
<p>This pair style is part of the MANYBODY package. It is 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 potential requires the <a class="reference internal" href="newton.html"><span class="doc">newton</span></a> setting to be
|
||
“on” for pair interactions.</p>
|
||
<p>The potential files provided with LAMMPS (see the potentials directory)
|
||
are parameterized for metal <a class="reference internal" href="units.html"><span class="doc">units</span></a>. You can use any LAMMPS
|
||
units, but you would need to create your own potential files.</p>
|
||
</section>
|
||
<section id="related-commands">
|
||
<h2>Related commands<a class="headerlink" href="#related-commands" title="Link to this heading"></a></h2>
|
||
<p><a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a></p>
|
||
<hr class="docutils" />
|
||
<p id="zhou3"><strong>(Zhou3)</strong> X. W. Zhou, M. E. Foster, R. E. Jones, P. Yang, H. Fan, and F. P. Doty, J. Mater. Sci. Res., 4, 15 (2015).</p>
|
||
<p id="zhou4"><strong>(Zhou4)</strong> X. W. Zhou, M. E. Foster, J. A. Ronevich, and C. W. San Marchi, J. Comp. Chem., 41, 1299 (2020).</p>
|
||
<p id="sw"><strong>(SW)</strong> F. H. Stillinger, and T. A. Weber, Phys. Rev. B, 31, 5262 (1985).</p>
|
||
<p id="tersoff"><strong>(Tersoff)</strong> J. Tersoff, Phys. Rev. B, 39, 5566 (1989).</p>
|
||
<p id="poly-albe"><strong>(Albe1)</strong> K. Albe, K. Nordlund, J. Nord, and A. Kuronen, Phys. Rev. B, 66, 035205 (2002).</p>
|
||
<p id="wang3"><strong>(Wang)</strong> J. Wang, and A. Rockett, Phys. Rev. B, 43, 12571 (1991).</p>
|
||
<p id="poly-daw"><strong>(Daw)</strong> M. S. Daw, and M. I. Baskes, Phys. Rev. B, 29, 6443 (1984).</p>
|
||
</section>
|
||
</section>
|
||
|
||
|
||
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|
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