Action: RESCALE

Module isdb
Description Usage
Scales the value of an another action, being a Collective Variable or a Bias. used in 0 tutorialsused in 0 eggs

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