Gibbs sampling for expanded ensembles and replica 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 OpenMM and gromacs.

• openmm/ - examples for the OpenMM molecular simulation package
• gromacs/ - examples for the gromacs molecular simulation suite

expanded ensembles, molecular dynamics, parallel tempering, replica exchange, simulated scaling, simulated tempering