Provides illustrative implementations of Gibbs sampling to improve the efficiency of expanded ensembles (e.g. simulated tempering, simulated scaling) and replica-exchange (e.g. parallel tempering, Hamiltonian exchange) simulations.
This project provides example implementations illustrating the use of Gibbs sampling to improve the efficiency of expanded ensembles (e.g. simulated tempering, simulated scaling) and replica-exchange (e.g. parallel tempering, Hamiltonian exchange) simulations. Examples are provided using pyopenmm and gromacs.