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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Commands_all.html)
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:line
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pair_style command :h3
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[Syntax:]
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pair_style style args :pre
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style = one of the styles from the list below
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args = arguments used by a particular style :ul
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[Examples:]
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pair_style lj/cut 2.5
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pair_style eam/alloy
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pair_style hybrid lj/charmm/coul/long 10.0 eam
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pair_style table linear 1000
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pair_style none :pre
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[Description:]
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Set the formula(s) LAMMPS uses to compute pairwise interactions. In
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LAMMPS, pair potentials are defined between pairs of atoms that are
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within a cutoff distance and the set of active interactions typically
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changes over time. See the "bond_style"_bond_style.html command to
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define potentials between pairs of bonded atoms, which typically
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remain in place for the duration of a simulation.
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In LAMMPS, pairwise force fields encompass a variety of interactions,
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some of which include many-body effects, e.g. EAM, Stillinger-Weber,
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Tersoff, REBO potentials. They are still classified as "pairwise"
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potentials because the set of interacting atoms changes with time
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(unlike molecular bonds) and thus a neighbor list is used to find
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nearby interacting atoms.
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Hybrid models where specified pairs of atom types interact via
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different pair potentials can be setup using the {hybrid} pair style.
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The coefficients associated with a pair style are typically set for
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each pair of atom types, and are specified by the
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"pair_coeff"_pair_coeff.html command or read from a file by the
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"read_data"_read_data.html or "read_restart"_read_restart.html
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commands.
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The "pair_modify"_pair_modify.html command sets options for mixing of
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type I-J interaction coefficients and adding energy offsets or tail
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corrections to Lennard-Jones potentials. Details on these options as
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they pertain to individual potentials are described on the doc page
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for the potential. Likewise, info on whether the potential
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information is stored in a "restart file"_write_restart.html is listed
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on the potential doc page.
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In the formulas listed for each pair style, {E} is the energy of a
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pairwise interaction between two atoms separated by a distance {r}.
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The force between the atoms is the negative derivative of this
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expression.
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If the pair_style command has a cutoff argument, it sets global
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cutoffs for all pairs of atom types. The distance(s) can be smaller
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or larger than the dimensions of the simulation box.
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Typically, the global cutoff value can be overridden for a specific
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pair of atom types by the "pair_coeff"_pair_coeff.html command. The
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pair style settings (including global cutoffs) can be changed by a
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subsequent pair_style command using the same style. This will reset
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the cutoffs for all atom type pairs, including those previously set
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explicitly by a "pair_coeff"_pair_coeff.html command. The exceptions
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to this are that pair_style {table} and {hybrid} settings cannot be
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reset. A new pair_style command for these styles will wipe out all
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previously specified pair_coeff values.
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:line
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Here is an alphabetic list of pair styles defined in LAMMPS. They are
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also listed in more compact form on the "Commands
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pair"_Commands_pair.html doc page.
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Click on the style to display the formula it computes, any additional
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arguments specified in the pair_style command, and coefficients
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specified by the associated "pair_coeff"_pair_coeff.html command.
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There are also additional accelerated pair styles included in the
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LAMMPS distribution for faster performance on CPUs, GPUs, and KNLs.
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The individual style names on the "Commands pair"_Commands_pair.html
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doc page are followed by one or more of (g,i,k,o,t) to indicate which
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accelerated styles exist.
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"none"_pair_none.html - turn off pairwise interactions
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"hybrid"_pair_hybrid.html - multiple styles of pairwise interactions
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"hybrid/overlay"_pair_hybrid.html - multiple styles of superposed pairwise interactions
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"zero"_pair_zero.html - neighbor list but no interactions :ul
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"adp"_pair_adp.html - angular dependent potential (ADP) of Mishin
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"agni"_pair_agni.html - machine learned potential mapping atomic environment to forces
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"airebo"_pair_airebo.html - AIREBO potential of Stuart
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"airebo/morse"_pair_airebo.html - AIREBO with Morse instead of LJ
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"atm"_pair_atm.html - Axilrod-Teller-Muto potential
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"awpmd/cut"_pair_awpmd.html - Antisymmetrized Wave Packet MD potential for atoms and electrons
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"beck"_pair_beck.html - Beck potential
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"body/nparticle"_pair_body_nparticle.html - interactions between body particles
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"body/rounded/polygon"_pair_body_rounded_polygon.html - granular-style 2d polygon potential
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"body/rounded/polyhedron"_pair_body_rounded_polyhedron.html - granular-style 3d polyhedron potential
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"bop"_pair_bop.html - BOP potential of Pettifor
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"born"_pair_born.html - Born-Mayer-Huggins potential
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"born/coul/dsf"_pair_born.html - Born with damped-shifted-force model
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"born/coul/dsf/cs"_pair_cs.html - Born with damped-shifted-force and core/shell model
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"born/coul/long"_pair_born.html - Born with long-range Coulombics
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"born/coul/long/cs"_pair_cs.html - Born with long-range Coulombics and core/shell
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"born/coul/msm"_pair_born.html - Born with long-range MSM Coulombics
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"born/coul/wolf"_pair_born.html - Born with Wolf potential for Coulombics
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"born/coul/wolf/cs"_pair_cs.html - Born with Wolf potential for Coulombics and core/shell model
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"brownian"_pair_brownian.html - Brownian potential for Fast Lubrication Dynamics
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"brownian/poly"_pair_brownian.html - Brownian potential for Fast Lubrication Dynamics with polydispersity
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"buck"_pair_buck.html - Buckingham potential
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"buck/coul/cut"_pair_buck.html - Buckingham with cutoff Coulomb
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"buck/coul/long"_pair_buck.html - Buckingham with long-range Coulombics
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"buck/coul/long/cs"_pair_cs.html - Buckingham with long-range Coulombics and core/shell
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"buck/coul/msm"_pair_buck.html - Buckingham with long-range MSM Coulombics
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"buck/long/coul/long"_pair_buck_long.html - long-range Buckingham with long-range Coulombics
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"buck/mdf"_pair_mdf.html - Buckingham with a taper function
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"buck6d/coul/gauss/dsf"_pair_buck6d_coul_gauss.html - dispersion-damped Buckingham with damped-shift-force model
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"buck6d/coul/gauss/long"_pair_buck6d_coul_gauss.html - dispersion-damped Buckingham with long-range Coulombics
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"colloid"_pair_colloid.html - integrated colloidal potential
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"comb"_pair_comb.html - charge-optimized many-body (COMB) potential
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"comb3"_pair_comb.html - charge-optimized many-body (COMB3) potential
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"cosine/squared"_pair_cosine_squared.html - Cooke-Kremer-Deserno membrane model potential
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"coul/cut"_pair_coul.html - cutoff Coulombic potential
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"coul/cut/soft"_pair_fep_soft.html - Coulombic potential with a soft core
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"coul/debye"_pair_coul.html - cutoff Coulombic potential with Debye screening
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"coul/diel"_pair_coul_diel.html - Coulomb potential with dielectric permittivity
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"coul/dsf"_pair_coul.html - Coulombics with damped-shifted-force model
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"coul/long"_pair_coul.html - long-range Coulombic potential
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"coul/long/cs"_pair_cs.html - long-range Coulombic potential and core/shell
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"coul/long/soft"_pair_fep_soft.html - long-range Coulombic potential with a soft core
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"coul/msm"_pair_coul.html - long-range MSM Coulombics
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"coul/shield"_pair_coul_shield.html - Coulombics for boron nitride for use with "ilp/graphene/hbn"_pair_ilp_graphene_hbn.html potential
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"coul/streitz"_pair_coul.html - Coulombics via Streitz/Mintmire Slater orbitals
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"coul/wolf"_pair_coul.html - Coulombics via Wolf potential
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"coul/wolf/cs"_pair_cs.html - ditto with core/shell adjustments
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"dpd"_pair_dpd.html - dissipative particle dynamics (DPD)
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"dpd/fdt"_pair_dpd_fdt.html - DPD for constant temperature and pressure
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"dpd/fdt/energy"_pair_dpd_fdt.html - DPD for constant energy and enthalpy
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"dpd/tstat"_pair_dpd.html - pair-wise DPD thermostatting
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"dsmc"_pair_dsmc.html - Direct Simulation Monte Carlo (DSMC)
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"e3b"_pair_e3b.html - Explicit-three body (E3B) water model
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"drip"_pair_drip.html - Dihedral-angle-corrected registry-dependent interlayer potential (DRIP)
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"eam"_pair_eam.html - embedded atom method (EAM)
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"eam/alloy"_pair_eam.html - alloy EAM
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"eam/cd"_pair_eam.html - concentration-dependent EAM
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"eam/cd/old"_pair_eam.html - older two-site model for concentration-dependent EAM
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"eam/fs"_pair_eam.html - Finnis-Sinclair EAM
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"edip"_pair_edip.html - three-body EDIP potential
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"edip/multi"_pair_edip.html - multi-element EDIP potential
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"edpd"_pair_meso.html - eDPD particle interactions
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"eff/cut"_pair_eff.html - electron force field with a cutoff
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"eim"_pair_eim.html - embedded ion method (EIM)
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"exp6/rx"_pair_exp6_rx.html - reactive DPD potential
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"extep"_pair_extep.html - extended Tersoff potential
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"gauss"_pair_gauss.html - Gaussian potential
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"gauss/cut"_pair_gauss.html - generalized Gaussian potential
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"gayberne"_pair_gayberne.html - Gay-Berne ellipsoidal potential
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"gran/hertz/history"_pair_gran.html - granular potential with Hertzian interactions
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"gran/hooke"_pair_gran.html - granular potential with history effects
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"gran/hooke/history"_pair_gran.html - granular potential without history effects
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"gw"_pair_gw.html - Gao-Weber potential
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"gw/zbl"_pair_gw.html - Gao-Weber potential with a repulsive ZBL core
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"hbond/dreiding/lj"_pair_hbond_dreiding.html - DREIDING hydrogen bonding LJ potential
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"hbond/dreiding/morse"_pair_hbond_dreiding.html - DREIDING hydrogen bonding Morse potential
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"ilp/graphene/hbn"_pair_ilp_graphene_hbn.html - registry-dependent interlayer potential (ILP)
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"kim"_pair_kim.html - interface to potentials provided by KIM project
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"kolmogorov/crespi/full"_pair_kolmogorov_crespi_full.html - Kolmogorov-Crespi (KC) potential with no simplifications
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"kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html - Kolmogorov-Crespi (KC) potential with normals along z-axis
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"lcbop"_pair_lcbop.html - long-range bond-order potential (LCBOP)
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"lebedeva/z"_pair_lebedeva_z.html - Lebedeva interlayer potential for graphene with normals along z-axis
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"lennard/mdf"_pair_mdf.html - LJ potential in A/B form with a taper function
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"line/lj"_pair_line_lj.html - LJ potential between line segments
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"list"_pair_list.html - potential between pairs of atoms explicitly listed in an input file
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"lj/charmm/coul/charmm"_pair_charmm.html - CHARMM potential with cutoff Coulomb
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"lj/charmm/coul/charmm/implicit"_pair_charmm.html - CHARMM for implicit solvent
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"lj/charmm/coul/long"_pair_charmm.html - CHARMM with long-range Coulomb
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"lj/charmm/coul/long/soft"_pair_fep_soft.html - CHARMM with long-range Coulomb and a soft core
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"lj/charmm/coul/msm"_pair_charmm.html - CHARMM with long-range MSM Coulombics
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"lj/charmmfsw/coul/charmmfsh"_pair_charmm.html - CHARMM with force switching and shifting
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"lj/charmmfsw/coul/long"_pair_charmm.html - CHARMM with force switching and long-rnage Coulombics
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"lj/class2"_pair_class2.html - COMPASS (class 2) force field with no Coulomb
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"lj/class2/coul/cut"_pair_class2.html - COMPASS with cutoff Coulomb
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"lj/class2/coul/cut/soft"_pair_fep_soft.html - COMPASS with cutoff Coulomb with a soft core
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"lj/class2/coul/long"_pair_class2.html - COMPASS with long-range Coulomb
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"lj/class2/coul/long/soft"_pair_fep_soft.html - COMPASS with long-range Coulomb with a soft core
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"lj/class2/soft"_pair_fep_soft.html - COMPASS (class 2) force field with no Coulomb with a soft core
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"lj/cubic"_pair_lj_cubic.html - LJ with cubic after inflection point
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"lj/cut"_pair_lj.html - cutoff Lennard-Jones potential with no Coulomb
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"lj/cut/coul/cut"_pair_lj.html - LJ with cutoff Coulomb
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"lj/cut/coul/cut/soft"_pair_fep_soft.html - LJ with cutoff Coulomb with a soft core
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"lj/cut/coul/debye"_pair_lj.html - LJ with Debye screening added to Coulomb
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"lj/cut/coul/dsf"_pair_lj.html - LJ with Coulombics via damped shifted forces
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"lj/cut/coul/long"_pair_lj.html - LJ with long-range Coulombics
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"lj/cut/coul/long/cs"_pair_cs.html - ditto with core/shell adjustments
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"lj/cut/coul/long/soft"_pair_fep_soft.html - LJ with long-range Coulombics with a soft core
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"lj/cut/coul/msm"_pair_lj.html - LJ with long-range MSM Coulombics
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"lj/cut/coul/wolf"_pair_lj.html - LJ with Coulombics via Wolf potential
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"lj/cut/dipole/cut"_pair_dipole.html - point dipoles with cutoff
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"lj/cut/dipole/long"_pair_dipole.html - point dipoles with long-range Ewald
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"lj/cut/soft"_pair_fep_soft.html - LJ with a soft core
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"lj/cut/thole/long"_pair_thole.html - LJ with Coulombics with thole damping
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"lj/cut/tip4p/cut"_pair_lj.html - LJ with cutoff Coulomb for TIP4P water
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"lj/cut/tip4p/long"_pair_lj.html - LJ with long-range Coulomb for TIP4P water
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"lj/cut/tip4p/long/soft"_pair_fep_soft.html - LJ with cutoff Coulomb for TIP4P water with a soft core
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"lj/expand"_pair_lj_expand.html - Lennard-Jones for variable size particles
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"lj/expand/coul/long"_pair_lj_expand.html - Lennard-Jones for variable size particles with long-range Coulombics
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"lj/gromacs"_pair_gromacs.html - GROMACS-style Lennard-Jones potential
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"lj/gromacs/coul/gromacs"_pair_gromacs.html - GROMACS-style LJ and Coulombic potential
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"lj/long/coul/long"_pair_lj_long.html - long-range LJ and long-range Coulombics
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"lj/long/dipole/long"_pair_dipole.html - long-range LJ and long-range point dipoles
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"lj/long/tip4p/long"_pair_lj_long.html - long-range LJ and long-range Coulombics for TIP4P water
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"lj/mdf"_pair_mdf.html - LJ potential with a taper function
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"lj/sdk"_pair_sdk.html - LJ for SDK coarse-graining
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"lj/sdk/coul/long"_pair_sdk.html - LJ for SDK coarse-graining with long-range Coulombics
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"lj/sdk/coul/msm"_pair_sdk.html - LJ for SDK coarse-graining with long-range Coulombics via MSM
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"lj/sf/dipole/sf"_pair_dipole.html - LJ with dipole interaction with shifted forces
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"lj/smooth"_pair_lj_smooth.html - smoothed Lennard-Jones potential
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"lj/smooth/linear"_pair_lj_smooth_linear.html - linear smoothed LJ potential
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"lj/switch3/coulgauss"_pair_lj_switch3_coulgauss - smoothed LJ vdW potential with Gaussian electrostatics
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"lj96/cut"_pair_lj96.html - Lennard-Jones 9/6 potential
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"local/density"_pair_local_density.html - generalized basic local density potential
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"lubricate"_pair_lubricate.html - hydrodynamic lubrication forces
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"lubricate/poly"_pair_lubricate.html - hydrodynamic lubrication forces with polydispersity
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"lubricateU"_pair_lubricateU.html - hydrodynamic lubrication forces for Fast Lubrication Dynamics
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"lubricateU/poly"_pair_lubricateU.html - hydrodynamic lubrication forces for Fast Lubrication with polydispersity
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"mdpd"_pair_meso.html - mDPD particle interactions
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"mdpd/rhosum"_pair_meso.html - mDPD particle interactions for mass density
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"meam/c"_pair_meamc.html - modified embedded atom method (MEAM) in C
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"meam/spline"_pair_meam_spline.html - splined version of MEAM
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"meam/sw/spline"_pair_meam_sw_spline.html - splined version of MEAM with a Stillinger-Weber term
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"mgpt"_pair_mgpt.html - simplified model generalized pseudopotential theory (MGPT) potential
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"mie/cut"_pair_mie.html - Mie potential
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"mm3/switch3/coulgauss"_pair_mm3_switch3_coulgauss - smoothed MM3 vdW potential with Gaussian electrostatics
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"momb"_pair_momb.html - Many-Body Metal-Organic (MOMB) force field
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"morse"_pair_morse.html - Morse potential
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"morse/smooth/linear"_pair_morse.html - linear smoothed Morse potential
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"morse/soft"_pair_morse.html - Morse potential with a soft core
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"multi/lucy"_pair_multi_lucy.html - DPD potential with density-dependent force
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"multi/lucy/rx"_pair_multi_lucy_rx.html - reactive DPD potential with density-dependent force
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"nb3b/harmonic"_pair_nb3b_harmonic.html - non-bonded 3-body harmonic potential
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"nm/cut"_pair_nm.html - N-M potential
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"nm/cut/coul/cut"_pair_nm.html - N-M potential with cutoff Coulomb
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"nm/cut/coul/long"_pair_nm.html - N-M potential with long-range Coulombics
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"oxdna/coaxstk"_pair_oxdna.html -
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"oxdna/excv"_pair_oxdna.html -
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"oxdna/hbond"_pair_oxdna.html -
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"oxdna/stk"_pair_oxdna.html -
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"oxdna/xstk"_pair_oxdna.html -
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"oxdna2/coaxstk"_pair_oxdna2.html -
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"oxdna2/dh"_pair_oxdna2.html -
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"oxdna2/excv"_pair_oxdna2.html -
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"oxdna2/hbond"_pair_oxdna2.html -
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"oxdna2/stk"_pair_oxdna2.html -
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"oxdna2/xstk"_pair_oxdna2.html -
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"peri/eps"_pair_peri.html - peridynamic EPS potential
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"peri/lps"_pair_peri.html - peridynamic LPS potential
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"peri/pmb"_pair_peri.html - peridynamic PMB potential
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"peri/ves"_pair_peri.html - peridynamic VES potential
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"polymorphic"_pair_polymorphic.html - polymorphic 3-body potential
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"python"_pair_python.html -
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"quip"_pair_quip.html -
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"reax/c"_pair_reaxc.html - ReaxFF potential in C
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"rebo"_pair_airebo.html - 2nd generation REBO potential of Brenner
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"resquared"_pair_resquared.html - Everaers RE-Squared ellipsoidal potential
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"sdpd/taitwater/isothermal"_pair_sdpd_taitwater_isothermal.html - smoothed dissipative particle dynamics for water at isothermal conditions
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"smd/hertz"_pair_smd_hertz.html -
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"smd/tlsph"_pair_smd_tlsph.html -
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"smd/tri_surface"_pair_smd_triangulated_surface.html -
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"smd/ulsph"_pair_smd_ulsph.html -
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"smtbq"_pair_smtbq.html -
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"snap"_pair_snap.html - SNAP quantum-accurate potential
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"soft"_pair_soft.html - Soft (cosine) potential
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"sph/heatconduction"_pair_sph_heatconduction.html -
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"sph/idealgas"_pair_sph_idealgas.html -
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"sph/lj"_pair_sph_lj.html -
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"sph/rhosum"_pair_sph_rhosum.html -
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"sph/taitwater"_pair_sph_taitwater.html -
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"sph/taitwater/morris"_pair_sph_taitwater_morris.html -
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"spin/dipole/cut"_pair_spin_dipole.html -
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"spin/dipole/long"_pair_spin_dipole.html -
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"spin/dmi"_pair_spin_dmi.html -
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"spin/exchange"_pair_spin_exchange.html -
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"spin/magelec"_pair_spin_magelec.html -
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"spin/neel"_pair_spin_neel.html -
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"srp"_pair_srp.html -
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"sw"_pair_sw.html - Stillinger-Weber 3-body potential
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"table"_pair_table.html - tabulated pair potential
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"table/rx"_pair_table_rx.html -
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"tdpd"_pair_meso.html - tDPD particle interactions
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"tersoff"_pair_tersoff.html - Tersoff 3-body potential
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"tersoff/mod"_pair_tersoff_mod.html - modified Tersoff 3-body potential
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"tersoff/mod/c"_pair_tersoff_mod.html -
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"tersoff/table"_pair_tersoff.html -
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"tersoff/zbl"_pair_tersoff_zbl.html - Tersoff/ZBL 3-body potential
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"thole"_pair_thole.html - Coulomb interactions with thole damping
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"tip4p/cut"_pair_coul.html - Coulomb for TIP4P water w/out LJ
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"tip4p/long"_pair_coul.html - long-range Coulombics for TIP4P water w/out LJ
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"tip4p/long/soft"_pair_fep_soft.html -
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"tri/lj"_pair_tri_lj.html - LJ potential between triangles
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"ufm"_pair_ufm.html -
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"vashishta"_pair_vashishta.html - Vashishta 2-body and 3-body potential
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"vashishta/table"_pair_vashishta.html -
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"yukawa"_pair_yukawa.html - Yukawa potential
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"yukawa/colloid"_pair_yukawa_colloid.html - screened Yukawa potential for finite-size particles
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"zbl"_pair_zbl.html - Ziegler-Biersack-Littmark potential :ul
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:line
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[Restrictions:]
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This command must be used before any coefficients are set by the
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"pair_coeff"_pair_coeff.html, "read_data"_read_data.html, or
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"read_restart"_read_restart.html commands.
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Some pair styles are part of specific packages. They are only enabled
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if LAMMPS was built with that package. See the "Build
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package"_Build_package.html doc page for more info. The doc pages for
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individual pair potentials tell if it is part of a package.
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[Related commands:]
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"pair_coeff"_pair_coeff.html, "read_data"_read_data.html,
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"pair_modify"_pair_modify.html, "kspace_style"_kspace_style.html,
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"dielectric"_dielectric.html, "pair_write"_pair_write.html
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[Default:]
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pair_style none :pre
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Axel Kohlmeyer