"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)

:line

compute nnn/atom command :h3

[Syntax:]

compute ID group-ID nnn/atom Rmin itype imaxbond jtype jmaxbond bondtype :pre

ID, group-ID are documented in "compute"_compute.html command
nnn/atom = style name of this compute command
Rmin = atoms must be within a distance Rmin of each other
itype,jtype = distance is reported between atoms of itype and atoms of jtype
imaxbond,jmaxbond = atom must have less than maxbond bonds of type {bondtype} :ul

[Examples:]

compute my_comp all nnn/atom 5 2 4 3 4 1 :pre

[Description:]

Define a computation which returns distance from each atom of itype
to the nearest atom of jtype to which it is not directly bonded
(nearest non-bonded neighbor). 

This compute was designed for use with "fix bond/create"_fix_bond_create.html,
which can empirically approximate chemical reactions based on the nearest
distance between atoms. For example, the output from compute nnn/atom
could be analyzed with respect to a system's temperature. Subsequently,
the allowable bonding distance of fix bond/create could be chosen
to best approximate the desired frequency of bond formation. 

All input arguments are mandatory. If you are not interested in
restricting bond attributes, you may simply use a high number for
imaxbond and jmaxbond and any bondtype.

[Output info:]

This compute calculates a per-atom vector, which can be accessed by
any command that uses per-atom values from a compute as input.  See
"Section_howto 15"_Section_howto.html#howto_15 for an overview of
LAMMPS output options.

The per-atom vector value will be 1E20 if an atom does not meet one
of the requirements set by the arguments.

[Restrictions:] none

[Related commands:]

"fix bond/create"_fix_bond_create.html

[Default:] none