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"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 group/group command :h3
[Syntax:]
compute ID group-ID group/group group2-ID :pre
ID, group-ID are documented in "compute"_compute.html command
group/group = style name of this compute command
group2-ID = group ID of second (or same) group :ul
[Examples:]
compute 1 lower group/group upper
compute mine fluid group/group wall :pre
[Description:]
Define a computation that calculates the total energy and force
interaction between two groups of atoms: the compute group and the
specified group2. The two groups can be the same. The interaction
energy is defined as the pairwise energy between all pairs of atoms
where one atom in the pair is in the first group and the other is in
the second group. Likewise, the interaction force calculated by this
compute is the force on the compute group atoms due to pairwise
interactions with atoms in the specified group2.
The energy and force are calculated by looping over a neighbor list of
pairwise interactions. Thus it can be inefficient to compute this
quantity too frequently.
[Output info:]
The interaction energy calculated by this compute is a scalar
quantity. The interaction force is a vector of length 3. Both the
scalar and vector values calculated by this compute are "extensive",
meaning they scale with the number of atoms in the simulation.
[Restrictions:]
Only pairwise interactions, as defined by the
"pair_style"_pair_style.html command, are included in this
calculation. Bond (angle, dihedral, etc) interactions between atoms
in the two groups are not included. Long-range interactions due to a
"kspace_style"_kspace_style.html command are also not included. Not
all pair potentials can be evaluated in a pairwise mode as required by
this compute. For example, 3-body potentials, such as
"Tersoff"_pair_tersoff.html and "Stillinger-Weber"_pair_sw.html cannot
be used. "EAM"_pair_eam.html potentials for metals only include the
pair potential portion of the EAM interaction, not the embedding
term.
[Related commands:] none
[Default:] none
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