Skip navigation links

Package etomica.integrator.mcmove

Defines Monte Carlo trial moves that are used by the IntegratorMC class.

See: Description

Package etomica.integrator.mcmove Description

Defines Monte Carlo trial moves that are used by the IntegratorMC class. Subclasses of MCMove perform specific trial moves that together define the statistical mechanical ensemble and Monte Carlo algorithm used to sample atomic configurations. The MCMove subclasses provide appropriate information needed for IntegratorMC to calculate and apply acceptance probabilities according to the Metropolis (or another) algorithm.

To use these classes, add instances of them to the governing instance of IntegratorMC. With each call to doStep, the Integrator selects one of the added MCMoves at random, performs the trial, and decides acceptance. The MCMove is notified of the outcome of the acceptance decision.

The likelihood of selection of a given MCMove (relative to the others added to the Integrator) may be adjusted.

Skip navigation links