| This is part of the colvar module |
Calculate the gyration tensor using a user specified vector of weights
- Examples
- Glossary of keywords and components
- 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 |