forked from lijiext/lammps
59 lines
1.6 KiB
Plaintext
59 lines
1.6 KiB
Plaintext
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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compute coord/atom command :h3
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[Syntax:]
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compute ID group-ID coord/atom cutoff :pre
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ID, group-ID are documented in "compute"_compute.html command
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coord/atom = style name of this compute command
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cutoff = distance within which to count coordination neighbors (distance units) :ul
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[Examples:]
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compute 1 all coord/atom 2.0 :pre
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[Description:]
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Define a computation that calculates the coordination number for each
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atom in a group.
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The value of the coordination number will be 0.0 for atoms not in the
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specified compute group.
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The coordination number is defined as the number of neighbor atoms
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within the specified cutoff distance from the central atom. Atoms not
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in the group are included in the coordination number of atoms in the
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group.
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The neighbor list needed to compute this quantity is constructed each
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time the calculation is performed (i.e. each time a snapshot of atoms
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is dumped). Thus it can be inefficient to compute/dump this quantity
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too frequently or to have multiple compute/dump commands, each of a
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{coord/atom} style.
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[Output info:]
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This compute calculates a per-atom vector, which can be accessed by
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any command that uses per-atom values from a compute as input. See
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"Section_howto 15"_Section_howto.html#howto_15 for an overview of
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LAMMPS output options.
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The per-atom vector values will be a number >= 0.0, as explained
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above.
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[Restrictions:] none
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[Related commands:]
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"compute cluster/atom"_compute_cluster_atom.html
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[Default:] none
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