Action: ABMD
| Module | bias |
|---|---|
| Description | Usage |
| Adds a ratchet-and-pawl like restraint on one or more variables. |   |
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 | the instantaneous value of the squared force due to this bias potential |
| _min | scalar | one or multiple instances of this quantity can be referenced elsewhere in the input file |
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 |
| TO | compulsory | none | The array of target values |
| KAPPA | compulsory | none | The array of force constants |
| NUMERICAL_DERIVATIVES | optional | false | calculate the derivatives for these quantities numerically |
| MIN | optional | not used | Array of starting values for the bias (set rho_m(t), otherwise it is set using the current value of ARG) |
| NOISE | optional | not used | Array of white noise intensities (add a temperature to the ABMD) |
| SEED | optional | not used | Array of seeds for the white noise (add a temperature to the ABMD) |