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.
Restart, fix_modify, thermo output, run start/stop, minimize info:
No information about this fix is written to binary restart files. None of the fix_modify options are relevant to this fix. No quantities calculated by this fix can be output by the thermo_style custom command. No parameter of this fix can be used with the start/stop keywords of the run command. This fix is not invoked during energy minimization.
Restrictions: none
Related commands: none
Default: none