Action: DIPOLE
| Module | colvar |
|---|---|
| Description | Usage |
| Calculate the dipole moment for a group of atoms. |   |
| output value | type |
| the DIPOLE for these atoms | scalar/vector |
Output components
This action can calculate the values in the following table when the associated keyword is included in the input for the action. These values can be referenced elsewhere in the input by using this Action’s label followed by a dot and the name of the value required from the list below.
| Name | Type | Keyword | Description |
|---|---|---|---|
| x | scalar/vector | COMPONENTS | the x-component of the dipole |
| y | scalar/vector | COMPONENTS | the y-component of the dipole |
| z | scalar/vector | COMPONENTS | the z-component of the dipole |
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 |
|---|---|---|
| GROUP | atoms | the group of atoms we are calculating the dipole moment 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 |
|---|---|---|---|
| GROUP | input | none | the group of atoms we are calculating the dipole moment for |
| NUMERICAL_DERIVATIVES | optional | false | calculate the derivatives for these quantities numerically |
| NOPBC | optional | false | ignore the periodic boundary conditions when calculating distances |
| COMPONENTS | optional | false | calculate the x, y and z components of the dipole separately and store them as label |