forked from lijiext/lammps
43 lines
978 B
Plaintext
43 lines
978 B
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
|
|
|
|
fix gyration command :h3
|
|
|
|
[Syntax:]
|
|
|
|
fix ID group-ID gyration N file :pre
|
|
|
|
ID, group-ID are documented in "fix"_fix.html command
|
|
gyration = style name of this fix command
|
|
N = compute radius-of-gyration every this many timesteps
|
|
file = filename to write gyration info to :ul
|
|
|
|
[Examples:]
|
|
|
|
fix 1 all gyration 100 molecule.out :pre
|
|
|
|
[Description:]
|
|
|
|
Compute the radius-of-gyration of the group of atoms every N steps,
|
|
including all effects due to atoms passing thru periodic boundaries.
|
|
Write the results to the specified file.
|
|
|
|
Rg is a measure of the size of the group of atoms, and is computed by
|
|
this formula
|
|
|
|
:c,image(Eqs/fix_gyration.jpg)
|
|
|
|
where M is the total mass of the group and Rcm is the center-of-mass
|
|
position of the group.
|
|
|
|
[Restrictions:] none
|
|
|
|
[Related commands:] none
|
|
|
|
[Default:] none
|