Shortcut: CENTER
| Module | vatom |
|---|---|
| Description | Usage |
| Calculate the center for a group of atoms, with arbitrary weights. |   |
| output value | type |
| the position of the center of mass | atom |
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
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 |
| SAFE_PHASES | optional | false | use trignomentric phases when computing position of center but also compute the center in ths usual way and use this when the pbc are not set |
| MASS | optional | false | calculate the center of mass |