forked from lijiext/lammps
357 lines
20 KiB
ReStructuredText
357 lines
20 KiB
ReStructuredText
.. index:: pair\_style
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pair\_style command
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===================
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Syntax
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""""""
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.. parsed-literal::
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pair_style style args
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* style = one of the styles from the list below
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* args = arguments used by a particular style
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Examples
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""""""""
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.. parsed-literal::
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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
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Description
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"""""""""""
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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 :doc:`bond\_style <bond_style>` 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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:doc:`pair\_coeff <pair_coeff>` command or read from a file by the
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:doc:`read\_data <read_data>` or :doc:`read\_restart <read_restart>`
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commands.
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The :doc:`pair\_modify <pair_modify>` 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 :doc:`restart file <write_restart>` 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 :doc:`pair\_coeff <pair_coeff>` 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 :doc:`pair\_coeff <pair_coeff>` 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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----------
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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 :doc:`Commands pair <Commands_pair>` 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 :doc:`pair\_coeff <pair_coeff>` 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 :doc:`Commands pair <Commands_pair>`
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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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* :doc:`none <pair_none>` - turn off pairwise interactions
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* :doc:`hybrid <pair_hybrid>` - multiple styles of pairwise interactions
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* :doc:`hybrid/overlay <pair_hybrid>` - multiple styles of superposed pairwise interactions
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* :doc:`zero <pair_zero>` - neighbor list but no interactions
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* :doc:`adp <pair_adp>` - angular dependent potential (ADP) of Mishin
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* :doc:`agni <pair_agni>` - machine learned potential mapping atomic environment to forces
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* :doc:`airebo <pair_airebo>` - AIREBO potential of Stuart
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* :doc:`airebo/morse <pair_airebo>` - AIREBO with Morse instead of LJ
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* :doc:`atm <pair_atm>` - Axilrod-Teller-Muto potential
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* :doc:`awpmd/cut <pair_awpmd>` - Antisymmetrized Wave Packet MD potential for atoms and electrons
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* :doc:`beck <pair_beck>` - Beck potential
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* :doc:`body/nparticle <pair_body_nparticle>` - interactions between body particles
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* :doc:`body/rounded/polygon <pair_body_rounded_polygon>` - granular-style 2d polygon potential
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* :doc:`body/rounded/polyhedron <pair_body_rounded_polyhedron>` - granular-style 3d polyhedron potential
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* :doc:`bop <pair_bop>` - BOP potential of Pettifor
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* :doc:`born <pair_born>` - Born-Mayer-Huggins potential
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* :doc:`born/coul/dsf <pair_born>` - Born with damped-shifted-force model
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* :doc:`born/coul/dsf/cs <pair_cs>` - Born with damped-shifted-force and core/shell model
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* :doc:`born/coul/long <pair_born>` - Born with long-range Coulombics
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* :doc:`born/coul/long/cs <pair_cs>` - Born with long-range Coulombics and core/shell
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* :doc:`born/coul/msm <pair_born>` - Born with long-range MSM Coulombics
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* :doc:`born/coul/wolf <pair_born>` - Born with Wolf potential for Coulombics
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* :doc:`born/coul/wolf/cs <pair_cs>` - Born with Wolf potential for Coulombics and core/shell model
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* :doc:`brownian <pair_brownian>` - Brownian potential for Fast Lubrication Dynamics
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* :doc:`brownian/poly <pair_brownian>` - Brownian potential for Fast Lubrication Dynamics with polydispersity
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* :doc:`buck <pair_buck>` - Buckingham potential
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* :doc:`buck/coul/cut <pair_buck>` - Buckingham with cutoff Coulomb
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* :doc:`buck/coul/long <pair_buck>` - Buckingham with long-range Coulombics
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* :doc:`buck/coul/long/cs <pair_cs>` - Buckingham with long-range Coulombics and core/shell
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* :doc:`buck/coul/msm <pair_buck>` - Buckingham with long-range MSM Coulombics
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* :doc:`buck/long/coul/long <pair_buck_long>` - long-range Buckingham with long-range Coulombics
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* :doc:`buck/mdf <pair_mdf>` - Buckingham with a taper function
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* :doc:`buck6d/coul/gauss/dsf <pair_buck6d_coul_gauss>` - dispersion-damped Buckingham with damped-shift-force model
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* :doc:`buck6d/coul/gauss/long <pair_buck6d_coul_gauss>` - dispersion-damped Buckingham with long-range Coulombics
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* :doc:`colloid <pair_colloid>` - integrated colloidal potential
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* :doc:`comb <pair_comb>` - charge-optimized many-body (COMB) potential
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* :doc:`comb3 <pair_comb>` - charge-optimized many-body (COMB3) potential
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* :doc:`cosine/squared <pair_cosine_squared>` - Cooke-Kremer-Deserno membrane model potential
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* :doc:`coul/cut <pair_coul>` - cutoff Coulombic potential
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* :doc:`coul/cut/soft <pair_fep_soft>` - Coulombic potential with a soft core
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* :doc:`coul/debye <pair_coul>` - cutoff Coulombic potential with Debye screening
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* :doc:`coul/diel <pair_coul_diel>` - Coulomb potential with dielectric permittivity
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* :doc:`coul/dsf <pair_coul>` - Coulombics with damped-shifted-force model
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* :doc:`coul/long <pair_coul>` - long-range Coulombic potential
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* :doc:`coul/long/cs <pair_cs>` - long-range Coulombic potential and core/shell
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* :doc:`coul/long/soft <pair_fep_soft>` - long-range Coulombic potential with a soft core
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* :doc:`coul/msm <pair_coul>` - long-range MSM Coulombics
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* :doc:`coul/shield <pair_coul_shield>` - Coulombics for boron nitride for use with :doc:`ilp/graphene/hbn <pair_ilp_graphene_hbn>` potential
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* :doc:`coul/streitz <pair_coul>` - Coulombics via Streitz/Mintmire Slater orbitals
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* :doc:`coul/wolf <pair_coul>` - Coulombics via Wolf potential
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* :doc:`coul/wolf/cs <pair_cs>` - ditto with core/shell adjustments
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* :doc:`dpd <pair_dpd>` - dissipative particle dynamics (DPD)
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* :doc:`dpd/fdt <pair_dpd_fdt>` - DPD for constant temperature and pressure
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* :doc:`dpd/fdt/energy <pair_dpd_fdt>` - DPD for constant energy and enthalpy
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* :doc:`dpd/tstat <pair_dpd>` - pair-wise DPD thermostatting
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* :doc:`dsmc <pair_dsmc>` - Direct Simulation Monte Carlo (DSMC)
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* :doc:`e3b <pair_e3b>` - Explicit-three body (E3B) water model
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* :doc:`drip <pair_drip>` - Dihedral-angle-corrected registry-dependent interlayer potential (DRIP)
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* :doc:`eam <pair_eam>` - embedded atom method (EAM)
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* :doc:`eam/alloy <pair_eam>` - alloy EAM
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* :doc:`eam/cd <pair_eam>` - concentration-dependent EAM
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* :doc:`eam/cd/old <pair_eam>` - older two-site model for concentration-dependent EAM
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* :doc:`eam/fs <pair_eam>` - Finnis-Sinclair EAM
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* :doc:`edip <pair_edip>` - three-body EDIP potential
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* :doc:`edip/multi <pair_edip>` - multi-element EDIP potential
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* :doc:`edpd <pair_meso>` - eDPD particle interactions
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* :doc:`eff/cut <pair_eff>` - electron force field with a cutoff
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* :doc:`eim <pair_eim>` - embedded ion method (EIM)
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* :doc:`exp6/rx <pair_exp6_rx>` - reactive DPD potential
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* :doc:`extep <pair_extep>` - extended Tersoff potential
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* :doc:`gauss <pair_gauss>` - Gaussian potential
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* :doc:`gauss/cut <pair_gauss>` - generalized Gaussian potential
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* :doc:`gayberne <pair_gayberne>` - Gay-Berne ellipsoidal potential
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* :doc:`gran/hertz/history <pair_gran>` - granular potential with Hertzian interactions
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* :doc:`gran/hooke <pair_gran>` - granular potential with history effects
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* :doc:`gran/hooke/history <pair_gran>` - granular potential without history effects
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* :doc:`gw <pair_gw>` - Gao-Weber potential
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* :doc:`gw/zbl <pair_gw>` - Gao-Weber potential with a repulsive ZBL core
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* :doc:`hbond/dreiding/lj <pair_hbond_dreiding>` - DREIDING hydrogen bonding LJ potential
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* :doc:`hbond/dreiding/morse <pair_hbond_dreiding>` - DREIDING hydrogen bonding Morse potential
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* :doc:`ilp/graphene/hbn <pair_ilp_graphene_hbn>` - registry-dependent interlayer potential (ILP)
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* :doc:`kim <pair_kim>` - interface to potentials provided by KIM project
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* :doc:`kolmogorov/crespi/full <pair_kolmogorov_crespi_full>` - Kolmogorov-Crespi (KC) potential with no simplifications
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* :doc:`kolmogorov/crespi/z <pair_kolmogorov_crespi_z>` - Kolmogorov-Crespi (KC) potential with normals along z-axis
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* :doc:`lcbop <pair_lcbop>` - long-range bond-order potential (LCBOP)
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* :doc:`lebedeva/z <pair_lebedeva_z>` - Lebedeva interlayer potential for graphene with normals along z-axis
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* :doc:`lennard/mdf <pair_mdf>` - LJ potential in A/B form with a taper function
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* :doc:`line/lj <pair_line_lj>` - LJ potential between line segments
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* :doc:`list <pair_list>` - potential between pairs of atoms explicitly listed in an input file
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* :doc:`lj/charmm/coul/charmm <pair_charmm>` - CHARMM potential with cutoff Coulomb
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* :doc:`lj/charmm/coul/charmm/implicit <pair_charmm>` - CHARMM for implicit solvent
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* :doc:`lj/charmm/coul/long <pair_charmm>` - CHARMM with long-range Coulomb
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* :doc:`lj/charmm/coul/long/soft <pair_fep_soft>` - CHARMM with long-range Coulomb and a soft core
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* :doc:`lj/charmm/coul/msm <pair_charmm>` - CHARMM with long-range MSM Coulombics
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* :doc:`lj/charmmfsw/coul/charmmfsh <pair_charmm>` - CHARMM with force switching and shifting
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* :doc:`lj/charmmfsw/coul/long <pair_charmm>` - CHARMM with force switching and long-rnage Coulombics
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* :doc:`lj/class2 <pair_class2>` - COMPASS (class 2) force field with no Coulomb
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* :doc:`lj/class2/coul/cut <pair_class2>` - COMPASS with cutoff Coulomb
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* :doc:`lj/class2/coul/cut/soft <pair_fep_soft>` - COMPASS with cutoff Coulomb with a soft core
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* :doc:`lj/class2/coul/long <pair_class2>` - COMPASS with long-range Coulomb
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* :doc:`lj/class2/coul/long/soft <pair_fep_soft>` - COMPASS with long-range Coulomb with a soft core
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* :doc:`lj/class2/soft <pair_fep_soft>` - COMPASS (class 2) force field with no Coulomb with a soft core
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* :doc:`lj/cubic <pair_lj_cubic>` - LJ with cubic after inflection point
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* :doc:`lj/cut <pair_lj>` - cutoff Lennard-Jones potential with no Coulomb
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* :doc:`lj/cut/coul/cut <pair_lj>` - LJ with cutoff Coulomb
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* :doc:`lj/cut/coul/cut/soft <pair_fep_soft>` - LJ with cutoff Coulomb with a soft core
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* :doc:`lj/cut/coul/debye <pair_lj>` - LJ with Debye screening added to Coulomb
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* :doc:`lj/cut/coul/dsf <pair_lj>` - LJ with Coulombics via damped shifted forces
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* :doc:`lj/cut/coul/long <pair_lj>` - LJ with long-range Coulombics
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* :doc:`lj/cut/coul/long/cs <pair_cs>` - ditto with core/shell adjustments
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* :doc:`lj/cut/coul/long/soft <pair_fep_soft>` - LJ with long-range Coulombics with a soft core
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* :doc:`lj/cut/coul/msm <pair_lj>` - LJ with long-range MSM Coulombics
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* :doc:`lj/cut/coul/wolf <pair_lj>` - LJ with Coulombics via Wolf potential
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* :doc:`lj/cut/dipole/cut <pair_dipole>` - point dipoles with cutoff
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* :doc:`lj/cut/dipole/long <pair_dipole>` - point dipoles with long-range Ewald
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* :doc:`lj/cut/soft <pair_fep_soft>` - LJ with a soft core
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* :doc:`lj/cut/thole/long <pair_thole>` - LJ with Coulombics with thole damping
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* :doc:`lj/cut/tip4p/cut <pair_lj>` - LJ with cutoff Coulomb for TIP4P water
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* :doc:`lj/cut/tip4p/long <pair_lj>` - LJ with long-range Coulomb for TIP4P water
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* :doc:`lj/cut/tip4p/long/soft <pair_fep_soft>` - LJ with cutoff Coulomb for TIP4P water with a soft core
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* :doc:`lj/expand <pair_lj_expand>` - Lennard-Jones for variable size particles
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* :doc:`lj/expand/coul/long <pair_lj_expand>` - Lennard-Jones for variable size particles with long-range Coulombics
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* :doc:`lj/gromacs <pair_gromacs>` - GROMACS-style Lennard-Jones potential
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* :doc:`lj/gromacs/coul/gromacs <pair_gromacs>` - GROMACS-style LJ and Coulombic potential
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* :doc:`lj/long/coul/long <pair_lj_long>` - long-range LJ and long-range Coulombics
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* :doc:`lj/long/dipole/long <pair_dipole>` - long-range LJ and long-range point dipoles
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* :doc:`lj/long/tip4p/long <pair_lj_long>` - long-range LJ and long-range Coulombics for TIP4P water
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* :doc:`lj/mdf <pair_mdf>` - LJ potential with a taper function
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* :doc:`lj/sdk <pair_sdk>` - LJ for SDK coarse-graining
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* :doc:`lj/sdk/coul/long <pair_sdk>` - LJ for SDK coarse-graining with long-range Coulombics
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* :doc:`lj/sdk/coul/msm <pair_sdk>` - LJ for SDK coarse-graining with long-range Coulombics via MSM
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* :doc:`lj/sf/dipole/sf <pair_dipole>` - LJ with dipole interaction with shifted forces
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* :doc:`lj/smooth <pair_lj_smooth>` - smoothed Lennard-Jones potential
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* :doc:`lj/smooth/linear <pair_lj_smooth_linear>` - linear smoothed LJ potential
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* :doc:`lj/switch3/coulgauss/long <pair_lj_switch3_coulgauss_long>` - smoothed LJ vdW potential with Gaussian electrostatics
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* :doc:`lj96/cut <pair_lj96>` - Lennard-Jones 9/6 potential
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* :doc:`local/density <pair_local_density>` - generalized basic local density potential
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* :doc:`lubricate <pair_lubricate>` - hydrodynamic lubrication forces
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* :doc:`lubricate/poly <pair_lubricate>` - hydrodynamic lubrication forces with polydispersity
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* :doc:`lubricateU <pair_lubricateU>` - hydrodynamic lubrication forces for Fast Lubrication Dynamics
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* :doc:`lubricateU/poly <pair_lubricateU>` - hydrodynamic lubrication forces for Fast Lubrication with polydispersity
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* :doc:`mdpd <pair_meso>` - mDPD particle interactions
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* :doc:`mdpd/rhosum <pair_meso>` - mDPD particle interactions for mass density
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* :doc:`meam/c <pair_meamc>` - modified embedded atom method (MEAM) in C
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* :doc:`meam/spline <pair_meam_spline>` - splined version of MEAM
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* :doc:`meam/sw/spline <pair_meam_sw_spline>` - splined version of MEAM with a Stillinger-Weber term
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* :doc:`mgpt <pair_mgpt>` - simplified model generalized pseudopotential theory (MGPT) potential
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* :doc:`mie/cut <pair_mie>` - Mie potential
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* :doc:`mm3/switch3/coulgauss/long <pair_mm3_switch3_coulgauss_long>` - smoothed MM3 vdW potential with Gaussian electrostatics
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* :doc:`momb <pair_momb>` - Many-Body Metal-Organic (MOMB) force field
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* :doc:`morse <pair_morse>` - Morse potential
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* :doc:`morse/smooth/linear <pair_morse>` - linear smoothed Morse potential
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* :doc:`morse/soft <pair_morse>` - Morse potential with a soft core
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* :doc:`multi/lucy <pair_multi_lucy>` - DPD potential with density-dependent force
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* :doc:`multi/lucy/rx <pair_multi_lucy_rx>` - reactive DPD potential with density-dependent force
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* :doc:`nb3b/harmonic <pair_nb3b_harmonic>` - non-bonded 3-body harmonic potential
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* :doc:`nm/cut <pair_nm>` - N-M potential
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* :doc:`nm/cut/coul/cut <pair_nm>` - N-M potential with cutoff Coulomb
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* :doc:`nm/cut/coul/long <pair_nm>` - N-M potential with long-range Coulombics
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* :doc:`oxdna/coaxstk <pair_oxdna>` -
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* :doc:`oxdna/excv <pair_oxdna>` -
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* :doc:`oxdna/hbond <pair_oxdna>` -
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* :doc:`oxdna/stk <pair_oxdna>` -
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* :doc:`oxdna/xstk <pair_oxdna>` -
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* :doc:`oxdna2/coaxstk <pair_oxdna2>` -
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* :doc:`oxdna2/dh <pair_oxdna2>` -
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* :doc:`oxdna2/excv <pair_oxdna2>` -
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* :doc:`oxdna2/hbond <pair_oxdna2>` -
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* :doc:`oxdna2/stk <pair_oxdna2>` -
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* :doc:`oxdna2/xstk <pair_oxdna2>` -
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* :doc:`peri/eps <pair_peri>` - peridynamic EPS potential
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* :doc:`peri/lps <pair_peri>` - peridynamic LPS potential
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* :doc:`peri/pmb <pair_peri>` - peridynamic PMB potential
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* :doc:`peri/ves <pair_peri>` - peridynamic VES potential
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* :doc:`polymorphic <pair_polymorphic>` - polymorphic 3-body potential
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* :doc:`python <pair_python>` -
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* :doc:`quip <pair_quip>` -
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* :doc:`reax/c <pair_reaxc>` - ReaxFF potential in C
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* :doc:`rebo <pair_airebo>` - 2nd generation REBO potential of Brenner
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* :doc:`resquared <pair_resquared>` - Everaers RE-Squared ellipsoidal potential
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* :doc:`sdpd/taitwater/isothermal <pair_sdpd_taitwater_isothermal>` - smoothed dissipative particle dynamics for water at isothermal conditions
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* :doc:`smd/hertz <pair_smd_hertz>` -
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* :doc:`smd/tlsph <pair_smd_tlsph>` -
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* :doc:`smd/tri\_surface <pair_smd_triangulated_surface>` -
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* :doc:`smd/ulsph <pair_smd_ulsph>` -
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* :doc:`smtbq <pair_smtbq>` -
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* :doc:`snap <pair_snap>` - SNAP quantum-accurate potential
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* :doc:`soft <pair_soft>` - Soft (cosine) potential
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* :doc:`sph/heatconduction <pair_sph_heatconduction>` -
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* :doc:`sph/idealgas <pair_sph_idealgas>` -
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* :doc:`sph/lj <pair_sph_lj>` -
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* :doc:`sph/rhosum <pair_sph_rhosum>` -
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* :doc:`sph/taitwater <pair_sph_taitwater>` -
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* :doc:`sph/taitwater/morris <pair_sph_taitwater_morris>` -
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* :doc:`spin/dipole/cut <pair_spin_dipole>` -
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* :doc:`spin/dipole/long <pair_spin_dipole>` -
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* :doc:`spin/dmi <pair_spin_dmi>` -
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* :doc:`spin/exchange <pair_spin_exchange>` -
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* :doc:`spin/magelec <pair_spin_magelec>` -
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* :doc:`spin/neel <pair_spin_neel>` -
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* :doc:`srp <pair_srp>` -
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* :doc:`sw <pair_sw>` - Stillinger-Weber 3-body potential
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* :doc:`table <pair_table>` - tabulated pair potential
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* :doc:`table/rx <pair_table_rx>` -
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* :doc:`tdpd <pair_meso>` - tDPD particle interactions
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* :doc:`tersoff <pair_tersoff>` - Tersoff 3-body potential
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* :doc:`tersoff/mod <pair_tersoff_mod>` - modified Tersoff 3-body potential
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* :doc:`tersoff/mod/c <pair_tersoff_mod>` -
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* :doc:`tersoff/table <pair_tersoff>` -
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* :doc:`tersoff/zbl <pair_tersoff_zbl>` - Tersoff/ZBL 3-body potential
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* :doc:`thole <pair_thole>` - Coulomb interactions with thole damping
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* :doc:`tip4p/cut <pair_coul>` - Coulomb for TIP4P water w/out LJ
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* :doc:`tip4p/long <pair_coul>` - long-range Coulombics for TIP4P water w/out LJ
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* :doc:`tip4p/long/soft <pair_fep_soft>` -
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* :doc:`tri/lj <pair_tri_lj>` - LJ potential between triangles
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* :doc:`ufm <pair_ufm>` -
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* :doc:`vashishta <pair_vashishta>` - Vashishta 2-body and 3-body potential
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* :doc:`vashishta/table <pair_vashishta>` -
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|
* :doc:`yukawa <pair_yukawa>` - Yukawa potential
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* :doc:`yukawa/colloid <pair_yukawa_colloid>` - screened Yukawa potential for finite-size particles
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|
* :doc:`zbl <pair_zbl>` - Ziegler-Biersack-Littmark potential
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----------
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Restrictions
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""""""""""""
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This command must be used before any coefficients are set by the
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:doc:`pair\_coeff <pair_coeff>`, :doc:`read\_data <read_data>`, or
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:doc:`read\_restart <read_restart>` 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 :doc:`Build package <Build_package>` doc page for more info. The doc pages for
|
|
individual pair potentials tell if it is part of a package.
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Related commands
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|
""""""""""""""""
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:doc:`pair\_coeff <pair_coeff>`, :doc:`read\_data <read_data>`,
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:doc:`pair\_modify <pair_modify>`, :doc:`kspace\_style <kspace_style>`,
|
|
:doc:`dielectric <dielectric>`, :doc:`pair\_write <pair_write>`
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|
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Default
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"""""""
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.. parsed-literal::
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pair_style none
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.. _lws: http://lammps.sandia.gov
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.. _ld: Manual.html
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.. _lc: Commands_all.html
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