Action: PLANE
| Module | colvar |
|---|---|
| Description | Usage |
| Calculate the plane perpendicular to two vectors in order to represent the orientation of a planar molecule. |   |
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 |
|---|---|---|
| x | scalar/vector | the x-component of the vector that is normal to the plane containing the atoms |
| y | scalar/vector | the y-component of the vector that is normal to the plane containing the atoms |
| z | scalar/vector | the z-component of the vector that is normal to the plane containing the atoms |
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 three or four atoms whose plane we are computing |
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 three or four atoms whose plane we are computing |
| NUMERICAL_DERIVATIVES | optional | false | calculate the derivatives for these quantities numerically |
| NOPBC | optional | false | ignore the periodic boundary conditions when calculating distances |