This analyzer calculates the derivative of free energy with respect to the perturbation parameter \(\lambda \).

See also: PerturbationDerivative (class API)

Mathematical Formula

The mathematical formula can be found in the documentation of the perturbation class for different types of perturbation.

Parameter File

The full parameter file format, including all optional parameters, is shown below:

PerturbationDerivative{
  interval           int
  outputFileName     string
  hasAverage*        bool     (default true)
}

Meanings of the parameters are described briefly below:

Label	Description
interval	number of steps between data samples
outputFileName	name of output file
hasAverage	whether the average and error analysis are needed?

Output

During the simulation, the parameter \(\lambda \) and corresponding \( \frac{\partial F}{\partial \lambda} \) are output to the file {outputFileName} every interval simulation steps.

At the end of the simulation, if hasAverage is true:

average info and error analysis are output to {outputFileName}.ave
error analysis info are output to {outputFileName}.aer