Syntax:
fix ID group-ID gyration N file
Examples:
fix 1 all gyration 100 molecule.out
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
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