Action: TORSION
| Module | colvar |
|---|---|
| Description | Usage |
| Calculate one or multiple torsional angles. |   |
| output value | type |
| the TORSION involving these atoms | scalar/vector |
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 four atoms involved in the torsional angle |
| AXIS | atoms | two atoms that define an axis |
| VECTORA | atoms | two atoms that define a vector |
| VECTORB | atoms | two atoms that define a vector |
| VECTOR1 | atoms | two atoms that define a vector |
| VECTOR2 | atoms | two atoms that define a vector |
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 four atoms involved in the torsional angle |
| AXIS | input | none | two atoms that define an axis |
| VECTORA | input | none | two atoms that define a vector |
| VECTORB | input | none | two atoms that define a vector |
| VECTOR1 | input | none | two atoms that define a vector |
| VECTOR2 | input | none | two atoms that define a vector |
| NUMERICAL_DERIVATIVES | optional | false | calculate the derivatives for these quantities numerically |
| NOPBC | optional | false | ignore the periodic boundary conditions when calculating distances |
| COSINE | optional | false | calculate cosine instead of dihedral |