"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 gyration command :h3

[Syntax:]

compute ID group-ID gyration :pre

ID, group-ID are documented in "compute"_compute.html command
gyration = style name of this compute command :ul

[Examples:]

compute 1 molecule gyration :pre

[Description:]

Define a computation that calculates the radius of gyration Rg of the
group of atoms, including all effects due to atoms passing thru
periodic boundaries.

Rg is a measure of the size of the group of atoms, and is computed as
the square root of the Rg^2 value in this formula

:c,image(Eqs/compute_gyration.jpg)

where M is the total mass of the group, Rcm is the center-of-mass
position of the group, and the sum is over all atoms in the group.

A Rg^2 tensor, stored as a 6-element vector, is also calculated by
this compute.  The formula for the components of the tensor is the
same as the above formula, except that (Ri - Rcm)^2 is replaced by
(Rix - Rcmx) * (Riy - Rcmy) for the xy component, etc.  The 6
components of the vector are ordered xx, yy, zz, xy, xz, yz.  Note
that unlike the scalar Rg, each of the 6 values of the tensor is
effectively a "squared" value, since the cross-terms may be negative
and taking a sqrt() would be invalid.

IMPORTANT NOTE: The coordinates of an atom contribute to Rg in
"unwrapped" form, by using the image flags associated with each atom.
See the "dump custom"_dump.html command for a discussion of
"unwrapped" coordinates.  See the Atoms section of the
"read_data"_read_data.html command for a discussion of image flags and
how they are set for each atom.  You can reset the image flags
(e.g. to 0) before invoking this compute by using the "set
image"_set.html command.

[Output info:]

This compute calculates a global scalar (Rg) and a global vector of
length 6 (Rg^2 tensor), which can be accessed by indices 1-6.  These
values can be used by any command that uses a global scalar value or
vector values from a compute as input.  See "Section_howto
15"_Section_howto.html#howto_15 for an overview of LAMMPS output
options.

The scalar and vector values calculated by this compute are
"intensive".  The scalar and vector values will be in distance and
distance^2 "units"_units.html respectively.

[Restrictions:] none

[Related commands:]

"compute gyration/chunk"_compute_gyration_chunk.html

[Default:] none