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 |