GYRATION

This is part of the colvar module

Calculate the radius of gyration, or other properties related to it.

With this version of the command you can use any property you so choose to define the weights that are used when computing the average. If you use the mass or if all the atoms are ascribed weights of one PLUMED defaults to GYRATION_FAST

Examples

Glossary of keywords and components

Description of components

Quantity	Description
.#!value	the radius that was computed from the weights

The atoms involved can be specified using

ATOMS

the group of atoms that you are calculating the Gyration Tensor for. For more information on how to specify lists of atoms see Groups and Virtual Atoms

Compulsory keywords

TYPE	( default=RADIUS ) The type of calculation relative to the Gyration Tensor you want to perform

Options

NOPBC	( default=off ) ignore the periodic boundary conditions when calculating distances
PHASES	( default=off ) use trigonometric phases when computing position of center of mass
MASS	( default=off ) calculate the center of mass
MASS_WEIGHTED	( default=off ) set the masses of all the atoms equal to one
UNORMALIZED	( default=off ) do not divide by the sum of the weights
WEIGHTS	what weights should be used when calculating the center. If this keyword is not present the geometric center is computed. If WEIGHTS=@Masses is used the center of mass is computed. If WEIGHTS=@charges the center of charge is computed. If the label of an action is provided PLUMED assumes that that action calculates a list of symmetry functions that can be used as weights. Lastly, an explicit list of numbers to use as weights can be provided