Parallelized sampling of the Gibbs ensemble

An expression for the probability distribution of NVT-like sub-ensembles co nstituting the Gibbs ensemble is derived. Knowledge of this distribution ma kes it possible to carry out the simulation without the explicit exchange o f real particles between the simulation boxes and to evaluate directly any Gibbs ensemble average from a series of independent simultaneous simulation s (Monte Carlo or molecular dynamics) performed on a set of NVT-like sub-en sembles with the fixed distribution of particles. An implementation of the method, which is tailored mainly for complex systems, is exemplified for th e square-well fluid, and its efficiency and results are compared with those obtained from the conventional Gibbs ensemble simulations.