# pair_coeff command

## Syntax

``` LAMMPS
pair_coeff I J args
```

-   I,J = numeric atom types (see asterisk form below), or type labels
-   args = coefficients for one or more pairs of atom types

## Examples

``` LAMMPS
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)

labelmap atom 1 C
labelmap atom 2 H
pair_coeff C H 1.0 1.0 2.5
```

## 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) command or in a restart file.

I and J can be specified in one of several ways. Explicit numeric values
can be used for each, as in the first example above. Or, one or both of
the types in the I,J pair can be a type label, which is an alphanumeric
string defined by the [labelmap](labelmap) command or in a section of a
data file read by the [read_data](read_data) command, and which converts
internally to a numeric type. Internally, LAMMPS will set coefficients
for the symmetric J,I interaction to the same values as the I,J
interaction.

For numeric values only, 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 $N$ is 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). For the asterisk syntax, only type pairs
with I \<= J are considered; if asterisks imply type pairs where J \< I,
they are ignored. Again internally, LAMMPS will set the coefficients for
the symmetric J,I interactions to the same values as the I \<= J
interactions.

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:

``` LAMMPS
pair_coeff * * 1.0 1.0 2.5
pair_coeff 2 3 2.0 1.0 1.12
```

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 $N$ is 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 first example above would be listed as

    2 1.0 1.0 2.5

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)
command for a discussion. Details on this option as it pertains to
individual potentials are described on the 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. The first line of potential files may contain
metadata with upper case tags followed their value. These may be parsed
and used by LAMMPS. Currently supported are the \"DATE:\" tag and the
`UNITS:` tag. For pair styles that have been programmed to support the
metadata, the value of the \"DATE:\" tag is printed to the screen and
logfile so that the version of a potential file can be later identified.
The `UNITS:` tag indicates the [units](units) setting required for this
particular potential file. If the potential file was created for a
different sets of units, LAMMPS will terminate with an error. If the
potential file does not contain the tag, no check will be made and it is
the responsibility of the user to determine that the unit style is
correct.

In some select cases and for specific combinations of unit styles,
LAMMPS is capable of automatically converting potential parameters from
a file. In those cases, a warning message signaling that an automatic
conversion has happened is printed to the screen.

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 one of the
directories specified by the `LAMMPS_POTENTIALS` environment variable.
Thus if this is set to the potentials directory in the LAMMPS
distribution, 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:

``` tcsh
setenv LAMMPS_POTENTIALS /path/to/lammps/potentials
```

bash:

``` bash
export LAMMPS_POTENTIALS=/path/to/lammps/potentials
```

Windows:

``` console
set LAMMPS_POTENTIALS="C:\\Path to LAMMPS\\Potentials"
```

The `LAMMPS_POTENTIALS` environment variable may contain paths to
multiple folders, if they are separated by \";\" on Windows and \":\" on
all other operating systems, just like the `PATH` and similar
environment variables.

------------------------------------------------------------------------

The alphabetic list of pair styles defined in LAMMPS is given on the
[pair_style](pair_style) doc page. They are also listed in more compact
form on the [Commands pair](Commands_pair) doc page.

Click on the style to display the formula it computes and its
coefficients as specified by the associated pair_coeff command.

------------------------------------------------------------------------

## Restrictions

This command must come after the simulation box is defined by a
[read_data](read_data), [read_restart](read_restart), or
[create_box](create_box) command.

## Related commands

[pair_style](pair_style), [pair_modify](pair_modify),
[read_data](read_data), [read_restart](read_restart),
[pair_write](pair_write)

## Default

none