Action: RESCALE
| Module | isdb |
|---|---|
| Description | Usage |
| Scales the value of an another action, being a Collective Variable or a Bias. |   |
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 |
| igamma | scalar | gamma parameter |
| accgamma | scalar | MC acceptance for gamma |
| wtbias | scalar | well-tempered bias |
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 |
| TEMP | compulsory | none | temperature |
| SELECTOR | compulsory | none | name of the SELECTOR used for rescaling |
| MAX_RESCALE | compulsory | none | maximum values for rescaling |
| NBIN | compulsory | none | number of bins for gamma grid |
| W0 | compulsory | none | initial bias height |
| BIASFACTOR | compulsory | none | bias factor |
| BSTRIDE | compulsory | none | stride for writing bias |
| BFILE | compulsory | none | file name for bias |
| NUMERICAL_DERIVATIVES | optional | false | calculate the derivatives for these quantities numerically |
| NOT_SHARED | optional | not used | list of arguments (from 1 to N) not summed across replicas |
| NOT_RESCALED | optional | not used | these last N arguments will not be scaled |
| MC_STEPS | optional | not used | number of MC steps |
| MC_STRIDE | optional | not used | MC stride |
| PACE | optional | not used | Pace for adding bias, in MC stride unit |