Action: MAZE_OPTIMIZER_BIAS
| Module | maze |
|---|---|
| Description | Usage |
| Biases the ligand along the direction calculated by the chosen MAZE_OPTIMIZER. |   |
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 |
|---|---|---|
| bias | scalar | the instantaneous value of the bias potential |
| force2 | scalar | Square of the biasing force |
| x | scalar | Optimal biasing direction: x component |
| y | scalar | Optimal biasing direction: y component |
| z | scalar | Optimal biasing direction: z component |
| tdist | scalar | Total distance traveled by biased atoms |
Input
The arguments that serve as the input for this action are specified using one or more of the keywords in the following table.
| Keyword | Type | Description |
|---|---|---|
| ARG | scalar | the labels of the scalars on which the bias will act |
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 |
|---|---|---|---|
| ARG | input | none | the labels of the scalars on which the bias will act |
| BIASING_RATE | compulsory | none | Biasing rate |
| ALPHA | compulsory | none | Rescaled force constant |
| OPTIMIZER | compulsory | none | Optimization technique to minimize the collective variable for ligand unbinding: RANDOM_WALK, STEERED_MD, RANDOM_ACCELERATION_MD, SIMULATED_ANNEALING, MEMETIC_SAMPLING |
| NUMERICAL_DERIVATIVES | optional | false | calculate the derivatives for these quantities numerically |