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670 lines
67 KiB
HTML
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<title>pair_style lj/long/coul/long command — LAMMPS documentation</title>
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<div class="lammps_version">Version: <b>19 Nov 2024</b></div>
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<p class="caption" role="heading"><span class="caption-text">User Guide</span></p>
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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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<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>
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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>
|
||
<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 current"><a class="current reference internal" href="#">pair_style lj/long/coul/long command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="#pair-style-lj-long-tip4p-long-command">pair_style lj/long/tip4p/long 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>
|
||
<li class="toctree-l3"><a class="reference internal" href="#default">Default</a></li>
|
||
</ul>
|
||
</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"><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>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_spin_dipole.html">pair_style spin/dipole/cut command</a></li>
|
||
<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>
|
||
<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>
|
||
<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>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_sw.html">pair_style sw command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_sw.html#pair-style-sw-mod-command">pair_style sw/mod command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_sw_angle_table.html">pair_style sw/angle/table command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_table.html">pair_style table command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_table_rx.html">pair_style table/rx command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_tersoff.html">pair_style tersoff command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_tersoff.html#pair-style-tersoff-table-command">pair_style tersoff/table command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_tersoff_mod.html">pair_style tersoff/mod command</a></li>
|
||
<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>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_tersoff_zbl.html">pair_style tersoff/zbl command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_thole.html">pair_style thole command</a></li>
|
||
<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>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_threebody_table.html">pair_style threebody/table command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_tracker.html">pair_style tracker command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_tri_lj.html">pair_style tri/lj command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_uf3.html">pair_style uf3 command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_ufm.html">pair_style ufm command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html">pair_style vashishta command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_vashishta.html#pair-style-vashishta-table-command">pair_style vashishta/table command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_wf_cut.html">pair_style wf/cut command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_ylz.html">pair_style ylz command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_yukawa.html">pair_style yukawa command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_yukawa_colloid.html">pair_style yukawa/colloid command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_zbl.html">pair_style zbl command</a></li>
|
||
<li class="toctree-l2"><a class="reference internal" href="pair_zero.html">pair_style zero command</a></li>
|
||
</ul>
|
||
</li>
|
||
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
|
||
<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>
|
||
<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>
|
||
<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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||
</ul>
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<li><a href="Manual.html" class="icon icon-home" aria-label="Home"></a></li>
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<li class="breadcrumb-item active">pair_style lj/long/coul/long 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 role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
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<div itemprop="articleBody">
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<p><span class="math notranslate nohighlight">\(\renewcommand{\AA}{\text{Å}}\)</span></p>
|
||
<section id="pair-style-lj-long-coul-long-command">
|
||
<span id="index-5"></span><span id="index-4"></span><span id="index-3"></span><span id="index-2"></span><span id="index-1"></span><span id="index-0"></span><h1>pair_style lj/long/coul/long command<a class="headerlink" href="#pair-style-lj-long-coul-long-command" title="Link to this heading"></a></h1>
|
||
<p>Accelerator Variants: <em>lj/long/coul/long/intel</em>, <em>lj/long/coul/long/omp</em>, <em>lj/long/coul/long/opt</em></p>
|
||
</section>
|
||
<section id="pair-style-lj-long-tip4p-long-command">
|
||
<h1>pair_style lj/long/tip4p/long command<a class="headerlink" href="#pair-style-lj-long-tip4p-long-command" title="Link to this heading"></a></h1>
|
||
<p>Accelerator Variants: <em>lj/long/tip4p/long/omp</em></p>
|
||
<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">style</span><span class="w"> </span><span class="n">args</span>
|
||
</pre></div>
|
||
</div>
|
||
<ul class="simple">
|
||
<li><p>style = <em>lj/long/coul/long</em> or <em>lj/long/tip4p/long</em></p></li>
|
||
<li><p>args = list of arguments for a particular style</p></li>
|
||
</ul>
|
||
<pre class="literal-block"><em>lj/long/coul/long</em> args = flag_lj flag_coul cutoff (cutoff2)
|
||
flag_lj = <em>long</em> or <em>cut</em> or <em>off</em>
|
||
<em>long</em> = use Kspace long-range summation for dispersion 1/r^6 term
|
||
<em>cut</em> = use a cutoff on dispersion 1/r^6 term
|
||
<em>off</em> = omit disperion 1/r^6 term entirely
|
||
flag_coul = <em>long</em> or <em>off</em>
|
||
<em>long</em> = use Kspace long-range summation for Coulombic 1/r term
|
||
<em>off</em> = omit Coulombic term
|
||
cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
|
||
cutoff2 = global cutoff for Coulombic (optional) (distance units)
|
||
<em>lj/long/tip4p/long</em> args = flag_lj flag_coul otype htype btype atype qdist cutoff (cutoff2)
|
||
flag_lj = <em>long</em> or <em>cut</em>
|
||
<em>long</em> = use Kspace long-range summation for dispersion 1/r^6 term
|
||
<em>cut</em> = use a cutoff
|
||
flag_coul = <em>long</em> or <em>off</em>
|
||
<em>long</em> = use Kspace long-range summation for Coulombic 1/r term
|
||
<em>off</em> = omit Coulombic term
|
||
otype,htype = atom types (numeric or type label) for TIP4P O and H
|
||
btype,atype = bond and angle types (numeric or type label) for TIP4P waters
|
||
qdist = distance from O atom to massless charge (distance units)
|
||
cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
|
||
cutoff2 = global cutoff for Coulombic (optional) (distance units)</pre>
|
||
</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">lj</span><span class="o">/</span><span class="n">long</span><span class="o">/</span><span class="n">coul</span><span class="o">/</span><span class="n">long</span><span class="w"> </span><span class="n">cut</span><span class="w"> </span><span class="n">off</span><span class="w"> </span><span class="m">2.5</span>
|
||
<span class="k">pair_style</span><span class="w"> </span><span class="n">lj</span><span class="o">/</span><span class="n">long</span><span class="o">/</span><span class="n">coul</span><span class="o">/</span><span class="n">long</span><span class="w"> </span><span class="n">cut</span><span class="w"> </span><span class="n">long</span><span class="w"> </span><span class="m">2.5</span><span class="w"> </span><span class="m">4.0</span>
|
||
<span class="k">pair_style</span><span class="w"> </span><span class="n">lj</span><span class="o">/</span><span class="n">long</span><span class="o">/</span><span class="n">coul</span><span class="o">/</span><span class="n">long</span><span class="w"> </span><span class="n">long</span><span class="w"> </span><span class="n">long</span><span class="w"> </span><span class="m">2.5</span><span class="w"> </span><span class="m">4.0</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="m">1</span><span class="w"> </span><span class="m">1</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="m">1</span><span class="w"> </span><span class="m">3</span><span class="w"> </span><span class="m">4</span>
|
||
|
||
<span class="k">pair_style</span><span class="w"> </span><span class="n">lj</span><span class="o">/</span><span class="n">long</span><span class="o">/</span><span class="n">tip4p</span><span class="o">/</span><span class="n">long</span><span class="w"> </span><span class="n">long</span><span class="w"> </span><span class="n">long</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="m">7</span><span class="w"> </span><span class="m">8</span><span class="w"> </span><span class="m">0.15</span><span class="w"> </span><span class="m">12.0</span>
|
||
<span class="k">pair_style</span><span class="w"> </span><span class="n">lj</span><span class="o">/</span><span class="n">long</span><span class="o">/</span><span class="n">tip4p</span><span class="o">/</span><span class="n">long</span><span class="w"> </span><span class="n">long</span><span class="w"> </span><span class="n">long</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="m">7</span><span class="w"> </span><span class="m">8</span><span class="w"> </span><span class="m">0.15</span><span class="w"> </span><span class="m">12.0</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="o">*</span><span class="w"> </span><span class="m">100.0</span><span class="w"> </span><span class="m">3.0</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="m">100.0</span><span class="w"> </span><span class="m">3.5</span><span class="w"> </span><span class="m">9.0</span>
|
||
|
||
<span class="k">pair_style</span><span class="w"> </span><span class="n">lj</span><span class="o">/</span><span class="n">long</span><span class="o">/</span><span class="n">tip4p</span><span class="o">/</span><span class="n">long</span><span class="w"> </span><span class="n">long</span><span class="w"> </span><span class="n">long</span><span class="w"> </span><span class="n">OW</span><span class="w"> </span><span class="n">HW</span><span class="w"> </span><span class="n">HW</span><span class="o">-</span><span class="n">OW</span><span class="w"> </span><span class="n">HW</span><span class="o">-</span><span class="n">OW</span><span class="o">-</span><span class="n">HW</span><span class="w"> </span><span class="m">0.15</span><span class="w"> </span><span class="m">12.0</span>
|
||
<span class="k">labelmap</span><span class="w"> </span><span class="n">atom</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="n">OW</span><span class="w"> </span><span class="m">2</span><span class="w"> </span><span class="n">HW</span>
|
||
<span class="k">labelmap</span><span class="w"> </span><span class="n">bond</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="n">HW</span><span class="o">-</span><span class="n">OW</span>
|
||
<span class="k">labelmap</span><span class="w"> </span><span class="n">angle</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="n">HW</span><span class="o">-</span><span class="n">OW</span><span class="o">-</span><span class="n">HW</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="m">100.0</span><span class="w"> </span><span class="m">3.0</span>
|
||
<span class="k">pair_coeff</span><span class="w"> </span><span class="n">OW</span><span class="w"> </span><span class="n">OW</span><span class="w"> </span><span class="m">100.0</span><span class="w"> </span><span class="m">3.5</span><span class="w"> </span><span class="m">9.0</span>
|
||
</pre></div>
|
||
</div>
|
||
</section>
|
||
<section id="description">
|
||
<h2>Description<a class="headerlink" href="#description" title="Link to this heading"></a></h2>
|
||
<p>Style <em>lj/long/coul/long</em> computes the standard 12/6 Lennard-Jones potential:</p>
|
||
<div class="math notranslate nohighlight">
|
||
\[\begin{split}E = 4 \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} -
|
||
\left(\frac{\sigma}{r}\right)^6 \right]
|
||
\qquad r < r_c \\\end{split}\]</div>
|
||
<p>with <span class="math notranslate nohighlight">\(\epsilon\)</span> and <span class="math notranslate nohighlight">\(\sigma\)</span> being the usual Lennard-Jones
|
||
potential parameters, plus the Coulomb potential, given by:</p>
|
||
<div class="math notranslate nohighlight">
|
||
\[E = \frac{C q_i q_j}{\epsilon r} \qquad r < r_c\]</div>
|
||
<p>where C is an energy-conversion constant, <span class="math notranslate nohighlight">\(q_i\)</span> and <span class="math notranslate nohighlight">\(q_j\)</span> are the charges on
|
||
the two atoms, <span class="math notranslate nohighlight">\(\epsilon\)</span> is the dielectric constant which can be set by
|
||
the <a class="reference internal" href="dielectric.html"><span class="doc">dielectric</span></a> command, and <span class="math notranslate nohighlight">\(r_c\)</span> is the cutoff. If
|
||
one cutoff is specified in the pair_style command, it is used for both
|
||
the LJ and Coulombic terms. If two cutoffs are specified, they are
|
||
used as cutoffs for the LJ and Coulombic terms respectively.</p>
|
||
<p>The purpose of this pair style is to capture long-range interactions
|
||
resulting from both attractive 1/r^6 Lennard-Jones and Coulombic 1/r
|
||
interactions. This is done by use of the <em>flag_lj</em> and <em>flag_coul</em>
|
||
settings. The <a class="reference internal" href="#veld2"><span class="std std-ref">In ‘t Veld</span></a> paper has more details on when it is
|
||
appropriate to include long-range 1/r^6 interactions, using this
|
||
potential.</p>
|
||
<p>Style <em>lj/long/tip4p/long</em> implements the TIP4P water model of
|
||
<a class="reference internal" href="#jorgensen4"><span class="std std-ref">(Jorgensen)</span></a>, which introduces a massless site located a
|
||
short distance away from the oxygen atom along the bisector of the HOH
|
||
angle. The atomic types of the oxygen and hydrogen atoms, the bond
|
||
and angle types for OH and HOH interactions, and the distance to the
|
||
massless charge site are specified as pair_style arguments.</p>
|
||
<div class="admonition note">
|
||
<p class="admonition-title">Note</p>
|
||
<p>For each TIP4P water molecule in your system, the atom IDs for
|
||
the O and 2 H atoms must be consecutive, with the O atom first. This
|
||
is to enable LAMMPS to “find” the 2 H atoms associated with each O
|
||
atom. For example, if the atom ID of an O atom in a TIP4P water
|
||
molecule is 500, then its 2 H atoms must have IDs 501 and 502.</p>
|
||
</div>
|
||
<div class="admonition note">
|
||
<p class="admonition-title">Note</p>
|
||
<p>If using type labels, the type labels must be defined before calling
|
||
the <a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a> command.</p>
|
||
</div>
|
||
<p>See the <a class="reference internal" href="Howto_tip4p.html"><span class="doc">Howto tip4p</span></a> page for more
|
||
information on how to use the TIP4P pair style. Note that the
|
||
neighbor list cutoff for Coulomb interactions is effectively extended
|
||
by a distance 2*qdist when using the TIP4P pair style, to account for
|
||
the offset distance of the fictitious charges on O atoms in water
|
||
molecules. Thus it is typically best in an efficiency sense to use a
|
||
LJ cutoff >= Coulombic cutoff + 2*qdist, to shrink the size of the
|
||
neighbor list. This leads to slightly larger cost for the long-range
|
||
calculation, so you can test the trade-off for your model.</p>
|
||
<p>If <em>flag_lj</em> is set to <em>long</em>, no cutoff is used on the LJ 1/r^6
|
||
dispersion term. The long-range portion can be calculated by using
|
||
the <a class="reference internal" href="kspace_style.html"><span class="doc">kspace_style ewald/disp or pppm/disp</span></a> commands.
|
||
The specified LJ cutoff then determines which portion of the LJ
|
||
interactions are computed directly by the pair potential versus which
|
||
part is computed in reciprocal space via the Kspace style. If
|
||
<em>flag_lj</em> is set to <em>cut</em>, the LJ interactions are simply cutoff, as
|
||
with <a class="reference internal" href="pair_lj.html"><span class="doc">pair_style lj/cut</span></a>.</p>
|
||
<p>If <em>flag_coul</em> is set to <em>long</em>, no cutoff is used on the Coulombic
|
||
interactions. The long-range portion can calculated by using any of
|
||
several <a class="reference internal" href="kspace_style.html"><span class="doc">kspace_style</span></a> command options such as
|
||
<em>pppm</em> or <em>ewald</em>. Note that if <em>flag_lj</em> is also set to long, then
|
||
the <em>ewald/disp</em> or <em>pppm/disp</em> Kspace style needs to be used to
|
||
perform the long-range calculations for both the LJ and Coulombic
|
||
interactions. If <em>flag_coul</em> is set to <em>off</em>, Coulombic interactions
|
||
are not computed.</p>
|
||
<p>The following coefficients must be defined for each pair of atoms
|
||
types via the <a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a> command as in the examples
|
||
above, or in the data file or restart files read by the
|
||
<a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a> or <a class="reference internal" href="read_restart.html"><span class="doc">read_restart</span></a>
|
||
commands, or by mixing as described below:</p>
|
||
<ul class="simple">
|
||
<li><p><span class="math notranslate nohighlight">\(\epsilon\)</span> (energy units)</p></li>
|
||
<li><p><span class="math notranslate nohighlight">\(\sigma\)</span> (distance units)</p></li>
|
||
<li><p>cutoff1 (distance units)</p></li>
|
||
<li><p>cutoff2 (distance units)</p></li>
|
||
</ul>
|
||
<p>Note that sigma is defined in the LJ formula as the zero-crossing
|
||
distance for the potential, not as the energy minimum at 2^(1/6)
|
||
sigma.</p>
|
||
<p>The latter 2 coefficients are optional. If not specified, the global
|
||
LJ and Coulombic cutoffs specified in the pair_style command are used.
|
||
If only one cutoff is specified, it is used as the cutoff for both LJ
|
||
and Coulombic interactions for this type pair. If both coefficients
|
||
are specified, they are used as the LJ and Coulombic cutoffs for this
|
||
type pair.</p>
|
||
<p>Note that if you are using <em>flag_lj</em> set to <em>long</em>, you
|
||
cannot specify a LJ cutoff for an atom type pair, since only one
|
||
global LJ cutoff is allowed. Similarly, if you are using <em>flag_coul</em>
|
||
set to <em>long</em>, you cannot specify a Coulombic cutoff for an atom type
|
||
pair, since only one global Coulombic cutoff is allowed.</p>
|
||
<p>For <em>lj/long/tip4p/long</em> only the LJ cutoff can be specified
|
||
since a Coulombic cutoff cannot be specified for an individual I,J
|
||
type pair. All type pairs use the same global Coulombic cutoff
|
||
specified in the pair_style command.</p>
|
||
<hr class="docutils" />
|
||
<p>A version of these styles with a soft core, <em>lj/cut/soft</em>, suitable for use in
|
||
free energy calculations, is part of the FEP package and is documented with
|
||
the <a class="reference internal" href="pair_fep_soft.html"><span class="doc">pair_style */soft</span></a> styles. The version with soft core is
|
||
only available 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>
|
||
<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>
|
||
<hr class="docutils" />
|
||
<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>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
||
and cutoff distance for all of the lj/long pair styles can be mixed.
|
||
The default mix value is <em>geometric</em>. See the “pair_modify” command
|
||
for details.</p>
|
||
<p>These pair styles support the <a class="reference internal" href="pair_modify.html"><span class="doc">pair_modify</span></a> shift
|
||
option for the energy of the Lennard-Jones portion of the pair
|
||
interaction, assuming <em>flag_lj</em> is <em>cut</em>.</p>
|
||
<p>These pair styles support the <a class="reference internal" href="pair_modify.html"><span class="doc">pair_modify</span></a> table and
|
||
table/disp options since they can tabulate the short-range portion of
|
||
the long-range Coulombic and dispersion interactions.</p>
|
||
<p>Thes pair styles do not support the <a class="reference internal" href="pair_modify.html"><span class="doc">pair_modify</span></a>
|
||
tail option for adding a long-range tail correction to the
|
||
Lennard-Jones portion of the energy and pressure.</p>
|
||
<p>These pair styles write their information to <a class="reference internal" href="restart.html"><span class="doc">binary restart files</span></a>, so pair_style and pair_coeff commands do not need
|
||
to be specified in an input script that reads a restart file.</p>
|
||
<p>The pair lj/long/coul/long styles support the use of the <em>inner</em>,
|
||
<em>middle</em>, and <em>outer</em> keywords of the <a class="reference internal" href="run_style.html"><span class="doc">run_style respa</span></a>
|
||
command, meaning the pairwise forces can be partitioned by distance at
|
||
different levels of the rRESPA hierarchy. See the
|
||
<a class="reference internal" href="run_style.html"><span class="doc">run_style</span></a> command for details.</p>
|
||
</section>
|
||
<hr class="docutils" />
|
||
<section id="restrictions">
|
||
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Link to this heading"></a></h2>
|
||
<p>These styles are part of the KSPACE 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>
|
||
</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>
|
||
</section>
|
||
<section id="default">
|
||
<h2>Default<a class="headerlink" href="#default" title="Link to this heading"></a></h2>
|
||
<p>none</p>
|
||
<hr class="docutils" />
|
||
<p id="veld2"><strong>(In ‘t Veld)</strong> In ‘t Veld, Ismail, Grest, J Chem Phys, 127, 144711 (2007).</p>
|
||
<p id="jorgensen4"><strong>(Jorgensen)</strong> Jorgensen, Chandrasekhar, Madura, Impey, Klein, J Chem
|
||
Phys, 79, 926 (1983).</p>
|
||
</section>
|
||
</section>
|
||
|
||
|
||
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|
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||
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