forked from lijiext/lammps
55 lines
1.4 KiB
Plaintext
55 lines
1.4 KiB
Plaintext
"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 contact/atom command :h3
|
|
|
|
[Syntax:]
|
|
|
|
compute ID group-ID contact/atom :pre
|
|
|
|
ID, group-ID are documented in "compute"_compute.html command
|
|
contact/atom = style name of this compute command :ul
|
|
|
|
[Examples:]
|
|
|
|
compute 1 all contact/atom :pre
|
|
|
|
[Description:]
|
|
|
|
Define a computation that calculates the number of contacts
|
|
for each atom in a group.
|
|
|
|
The contact number is defined for finite-size spherical particles as
|
|
the number of neighbor atoms which overlap the central particle,
|
|
meaning that their distance of separation is less than or equal to the
|
|
sum of the radii of the two particles.
|
|
|
|
The value of the contact number will be 0.0 for atoms not in the
|
|
specified compute group.
|
|
|
|
[Output info:]
|
|
|
|
This compute calculates a per-atom vector, whose values 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 values will be a number >= 0.0, as explained
|
|
above.
|
|
|
|
[Restrictions:]
|
|
|
|
This compute requires that atoms store a radius as defined by the
|
|
"atom_style sphere"_atom_style.html command.
|
|
|
|
[Related commands:]
|
|
|
|
"compute coord/atom"_compute_coord_atom.html
|
|
|
|
[Default:] none
|