Shortcut: GYRATION
| Module | colvar |
|---|---|
| Description | Usage |
| Calculate the radius of gyration, or other properties related to it. |   |
| output value | type |
| the radius that was computed from the weights | scalar |
Input
The atoms that serve as the input for this action are specified using one or more of the keywords in the following table.
| Keyword | Type | Description |
|---|---|---|
| ATOMS | atoms | the group of atoms that you are calculating the Gyration Tensor for |
Further details and examples
Text from manual goes here
References
More information about how this action can be used is available in the following articles:
Syntax
The following table describes the keywords and options that can be used with this action
| Keyword | Type | Default | Description |
|---|---|---|---|
| ATOMS | input | none | the group of atoms that you are calculating the Gyration Tensor for |
| TYPE | compulsory | RADIUS | The type of calculation relative to the Gyration Tensor you want to perform |
| NOPBC | optional | false | ignore the periodic boundary conditions when calculating distances |
| WEIGHTS | optional | not used | what weights should be used when calculating the center |
| PHASES | optional | false | use trigonometric phases when computing position of center of mass |
| MASS | optional | false | calculate the center of mass |
| MASS_WEIGHTED | optional | false | set the masses of all the atoms equal to one |
| UNORMALIZED | optional | false | do not divide by the sum of the weights |