"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c

:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)

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pair_coeff command :h3

[Syntax:]

pair_coeff I J args :pre

I,J = atom types (see asterisk form below)
args = coefficients for one or more pairs of atom types :ul

[Examples:]

pair_coeff 1 2 1.0 1.0 2.5
pair_coeff 2 * 1.0 1.0
pair_coeff 3* 1*2 1.0 1.0 2.5
pair_coeff * * 1.0 1.0
pair_coeff * * nialhjea 1 1 2
pair_coeff * 3 morse.table ENTRY1
pair_coeff 1 2 lj/cut 1.0 1.0 2.5 (for pair_style hybrid) :pre

[Description:]

Specify the pairwise force field coefficients for one or more pairs of
atom types.  The number and meaning of the coefficients depends on the
pair style.  Pair coefficients can also be set in the data file read
by the "read_data"_read_data.html command or in a restart file.

I and J can be specified in one of two ways.  Explicit numeric values
can be used for each, as in the 1st example above.  I <= J is
required.  LAMMPS sets the coefficients for the symmetric J,I
interaction to the same values.

A wildcard asterisk can be used in place of or in conjunction with the
I,J arguments to set the coefficients for multiple pairs of atom
types.  This takes the form "*" or "*n" or "n*" or "m*n".  If N = the
number of atom types, then an asterisk with no numeric values means all
types from 1 to N.  A leading asterisk means all types from 1 to n
(inclusive).  A trailing asterisk means all types from n to N
(inclusive).  A middle asterisk means all types from m to n
(inclusive).  Note that only type pairs with I <= J are considered; if
asterisks imply type pairs where J < I, they are ignored.

Note that a pair_coeff command can override a previous setting for the
same I,J pair.  For example, these commands set the coeffs for all I,J
pairs, then overwrite the coeffs for just the I,J = 2,3 pair:

pair_coeff * * 1.0 1.0 2.5
pair_coeff 2 3 2.0 1.0 1.12 :pre

A line in a data file that specifies pair coefficients uses the exact
same format as the arguments of the pair_coeff command in an input
script, with the exception of the I,J type arguments.  In each line of
the "Pair Coeffs" section of a data file, only a single type I is
specified, which sets the coefficients for type I interacting with
type I.  This is because the section has exactly N lines, where N =
the number of atom types.  For this reason, the wild-card asterisk
should also not be used as part of the I argument.  Thus in a data
file, the line corresponding to the 1st example above would be listed
as

2 1.0 1.0 2.5 :pre

For many potentials, if coefficients for type pairs with I != J are
not set explicitly by a pair_coeff command, the values are inferred
from the I,I and J,J settings by mixing rules; see the
"pair_modify"_pair_modify.html command for a discussion.  Details on
this option as it pertains to individual potentials are described on
the doc page for the potential.

Many pair styles, typically for many-body potentials, use tabulated
potential files as input, when specifying the pair_coeff command.
Potential files provided with LAMMPS are in the potentials directory
of the distribution.  For some potentials, such as EAM, other archives
of suitable files can be found on the Web.  They can be used with
LAMMPS so long as they are in the format LAMMPS expects, as discussed
on the individual doc pages.

When a pair_coeff command using a potential file is specified, LAMMPS
looks for the potential file in 2 places.  First it looks in the
location specified.  E.g. if the file is specified as "niu3.eam", it
is looked for in the current working directory.  If it is specified as
"../potentials/niu3.eam", then it is looked for in the potentials
directory, assuming it is a sister directory of the current working
directory.  If the file is not found, it is then looked for in the
directory specified by the LAMMPS_POTENTIALS environment variable.
Thus if this is set to the potentials directory in the LAMMPS distro,
then you can use those files from anywhere on your system, without
copying them into your working directory.  Environment variables are
set in different ways for different shells.  Here are example settings
for

csh, tcsh:
% setenv LAMMPS_POTENTIALS /path/to/lammps/potentials :pre

bash:
% export LAMMPS_POTENTIALS=/path/to/lammps/potentials :pre

Windows:
% set LAMMPS_POTENTIALS="C:\Path to LAMMPS\Potentials :pre

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Here is an alphabetic list of pair styles defined in LAMMPS.  Click on
the style to display the formula it computes, arguments specified in
the pair_style command, and coefficients specified by the associated
"pair_coeff"_pair_coeff.html command.

Note that there are also additional pair styles submitted by users
which are included in the LAMMPS distribution.  The list of these with
links to the individual styles are given in the pair section of "this
page"_Section_commands.html#cmd_5.

There are also additional accelerated pair styles included in the
LAMMPS distribution for faster performance on CPUs and GPUs.  The list
of these with links to the individual styles are given in the pair
section of "this page"_Section_commands.html#cmd_5.

"pair_style hybrid"_pair_hybrid.html - multiple styles of pairwise interactions
"pair_style hybrid/overlay"_pair_hybrid.html - multiple styles of superposed pairwise interactions :ul

"pair_style adp"_pair_adp.html - angular dependent potential (ADP) of Mishin
"pair_style airebo"_pair_airebo.html - AIREBO potential of Stuart
"pair_style beck"_pair_beck.html - Beck potential
"pair_style body"_pair_body.html - interactions between body particles
"pair_style bop"_pair_bop.html - BOP potential of Pettifor
"pair_style born"_pair_born.html - Born-Mayer-Huggins potential
"pair_style born/coul/long"_pair_born.html - Born-Mayer-Huggins with long-range Coulombics
"pair_style born/coul/msm"_pair_born.html - Born-Mayer-Huggins with long-range MSM Coulombics
"pair_style born/coul/wolf"_pair_born.html - Born-Mayer-Huggins with Coulombics via Wolf potential
"pair_style brownian"_pair_brownian.html - Brownian potential for Fast Lubrication Dynamics
"pair_style brownian/poly"_pair_brownian.html - Brownian potential for Fast Lubrication Dynamics with polydispersity
"pair_style buck"_pair_buck.html - Buckingham potential
"pair_style buck/coul/cut"_pair_buck.html - Buckingham with cutoff Coulomb
"pair_style buck/coul/long"_pair_buck.html - Buckingham with long-range Coulombics
"pair_style buck/coul/msm"_pair_buck.html - Buckingham long-range MSM Coulombics
"pair_style buck/long/coul/long"_pair_buck.html - long-range Buckingham with long-range Coulombics
"pair_style colloid"_pair_colloid.html - integrated colloidal potential
"pair_style comb"_pair_comb.html - charge-optimized many-body (COMB) potential
"pair_style coul/cut"_pair_coul.html - cutoff Coulombic potential
"pair_style coul/debye"_pair_coul.html - cutoff Coulombic potential with Debye screening
"pair_style coul/dsf"_pair_coul.html - Coulombics via damped shifted forces
"pair_style coul/long"_pair_coul.html - long-range Coulombic potential
"pair_style coul/msm"_pair_coul.html - long-range MSM Coulombics
"pair_style coul/wolf"_pair_coul.html - Coulombics via Wolf potential
"pair_style dipole/cut"_pair_dipole.html - point dipoles with cutoff
"pair_style dpd"_pair_dpd.html - dissipative particle dynamics (DPD)
"pair_style dpd/tstat"_pair_dpd.html - DPD thermostatting
"pair_style dsmc"_pair_dsmc.html - Direct Simulation Monte Carlo (DSMC)
"pair_style eam"_pair_eam.html - embedded atom method (EAM)
"pair_style eam/alloy"_pair_eam.html - alloy EAM
"pair_style eam/fs"_pair_eam.html - Finnis-Sinclair EAM
"pair_style eim"_pair_eim.html - embedded ion method (EIM)
"pair_style gauss"_pair_gauss.html - Gaussian potential
"pair_style gayberne"_pair_gayberne.html - Gay-Berne ellipsoidal potential
"pair_style gran/hertz/history"_pair_gran.html - granular potential with Hertzian interactions
"pair_style gran/hooke"_pair_gran.html - granular potential with history effects
"pair_style gran/hooke/history"_pair_gran.html - granular potential without history effects
"pair_style hbond/dreiding/lj"_pair_hbond_dreiding.html - DREIDING hydrogen bonding LJ potential
"pair_style hbond/dreiding/morse"_pair_hbond_dreiding.html - DREIDING hydrogen bonding Morse potential
"pair_style kim"_pair_kim.html - interface to potentials provided by KIM project
"pair_style lcbop"_pair_lcbop.html - long-range bond-order potential (LCBOP)
"pair_style line/lj"_pair_line_lj.html - LJ potential between line segments
"pair_style lj/charmm/coul/charmm"_pair_charmm.html - CHARMM potential with cutoff Coulomb
"pair_style lj/charmm/coul/charmm/implicit"_pair_charmm.html - CHARMM for implicit solvent
"pair_style lj/charmm/coul/long"_pair_charmm.html - CHARMM with long-range Coulomb
"pair_style lj/charmm/coul/msm"_pair_charmm.html - CHARMM with long-range MSM Coulombics
"pair_style lj/class2"_pair_class2.html - COMPASS (class 2) force field with no Coulomb
"pair_style lj/class2/coul/cut"_pair_class2.html - COMPASS with cutoff Coulomb
"pair_style lj/class2/coul/long"_pair_class2.html - COMPASS with long-range Coulomb
"pair_style lj/cut"_pair_lj.html - cutoff Lennard-Jones potential with no Coulomb
"pair_style lj/cut/coul/cut"_pair_lj.html - LJ with cutoff Coulomb
"pair_style lj/cut/coul/debye"_pair_lj.html - LJ with Debye screening added to Coulomb
"pair_style lj/cut/coul/dsf"_pair_lj.html - LJ with Coulombics via damped shifted forces
"pair_style lj/cut/coul/long"_pair_lj.html - LJ with long-range Coulombics
"pair_style lj/cut/coul/msm"_pair_lj.html - LJ with long-range MSM Coulombics
"pair_style lj/cut/tip4p/cut"_pair_lj.html - LJ with cutoff Coulomb for TIP4P water
"pair_style lj/cut/tip4p/long"_pair_lj.html - LJ with long-range Coulomb for TIP4P water
"pair_style lj/expand"_pair_lj_expand.html - Lennard-Jones for variable size particles
"pair_style lj/gromacs"_pair_gromacs.html - GROMACS-style Lennard-Jones potential
"pair_style lj/gromacs/coul/gromacs"_pair_gromacs.html - GROMACS-style LJ and Coulombic potential
"pair_style lj/long/coul/long"_pair_lj_long.html - long-range LJ and long-range Coulombics
"pair_style lj/long/tip4p/long"_pair_lj_long.html - long-range LJ and long-range Coulomb for TIP4P water
"pair_style lj/smooth"_pair_lj_smooth.html - smoothed Lennard-Jones potential
"pair_style lj/smooth/linear"_pair_lj_smooth_linear.html - linear smoothed Lennard-Jones potential
"pair_style lj96/cut"_pair_lj96.html - Lennard-Jones 9/6 potential
"pair_style lubricate"_pair_lubricate.html - hydrodynamic lubrication forces
"pair_style lubricate/poly"_pair_lubricate.html - hydrodynamic lubrication forces with polydispersity
"pair_style lubricateU"_pair_lubricateU.html - hydrodynamic lubrication forces for Fast Lubrication Dynamics
"pair_style lubricateU/poly"_pair_lubricateU.html - hydrodynamic lubrication forces for Fast Lubrication with polydispersity
"pair_style meam"_pair_meam.html - modified embedded atom method (MEAM)
"pair_style mie/cut"_pair_mie.html - Mie potential
"pair_style morse"_pair_morse.html - Morse potential
"pair_style peri/lps"_pair_peri.html - peridynamic LPS potential
"pair_style peri/pmb"_pair_peri.html - peridynamic PMB potential
"pair_style reax"_pair_reax.html - ReaxFF potential
"pair_style rebo"_pair_airebo.html - 2nd generation REBO potential of Brenner
"pair_style resquared"_pair_resquared.html - Everaers RE-Squared ellipsoidal potential
"pair_style soft"_pair_soft.html - Soft (cosine) potential
"pair_style sw"_pair_sw.html - Stillinger-Weber 3-body potential
"pair_style table"_pair_table.html - tabulated pair potential
"pair_style tersoff"_pair_tersoff.html - Tersoff 3-body potential
"pair_style tersoff/zbl"_pair_tersoff_zbl.html - Tersoff/ZBL 3-body potential
"pair_style tri/lj"_pair_tri_lj.html - LJ potential between triangles
"pair_style yukawa"_pair_yukawa.html - Yukawa potential
"pair_style yukawa/colloid"_pair_yukawa_colloid.html - screened Yukawa potential for finite-size particles
"pair_style zbl"_pair_zbl.html - Ziegler-Biersack-Littmark potential :ul

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[Restrictions:]

This command must come after the simulation box is defined by a
"read_data"_read_data.html, "read_restart"_read_restart.html, or
"create_box"_create_box.html command.

[Related commands:]

"pair_style"_pair_style.html, "pair_modify"_pair_modify.html,
"read_data"_read_data.html, "read_restart"_read_restart.html,
"pair_write"_pair_write.html

[Default:] none
