Action: CELL
| Module | colvar |
|---|---|
| Description | Usage |
| Get the components of the simulation cell |   |
Output components
This action calculates the values in the following table. 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 | Description |
|---|---|---|
| ax | scalar | the ax component of the cell matrix |
| ay | scalar | the ay component of the cell matrix |
| az | scalar | the az component of the cell matrix |
| bx | scalar | the bx component of the cell matrix |
| by | scalar | the by component of the cell matrix |
| bz | scalar | the bz component of the cell matrix |
| cx | scalar | the cx component of the cell matrix |
| cy | scalar | the cy component of the cell matrix |
| cz | scalar | the cz component of the cell matrix |
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 |
|---|---|---|---|
| NUMERICAL_DERIVATIVES | optional | false | calculate the derivatives for these quantities numerically |