radgyr | rog

Calculate radius of gyration (and optionally tensor) for specified atoms.

radgyr [name>] [<mask>] [out <filename>] [mass] [nomax] [tensor]

[<name>] Data set name.
[<mask>] Atoms to calculate radius of gyration for; default all atoms.
[out <filename>] Write data to <filename>.
[mass] Mass-weight radius of gyration.
[nomax] Do not calculate maximum radius of gyration.
[tensor] Calculate radius of gyration tensor, output format ’XX YY ZZ XY XZ YZ’.

Data Sets Created:
<name> Radius of gyration in Ang.
<name>[Max] Max radius of gyration in Ang.
<name>[Tensor] Radius of gyration tensor; format ’XX YY ZZ XY XZ YZ’.

Calculate the radius of gyration of specified atoms.

For example, to calculate only the mass-weighted radius of gyration (not the maximum) of the non-hydrogen atoms of residues 4 to 10 and print the results to “RoG.dat”:

radgyr :4-10&!(@H=) out RoG.dat mass nomax