The parallel tempering, multicanonical ensemble, and multiple histogram methods are combined into a powerful technique allowing enhanced sampling of complex energy surfaces. This method is shown to improve significantly the ergodic behavior in simulations of cluster melting. Application to the finite-size effects in folding minimal off-lattice β-sheet model proteins shows that the collapse and folding transitions both involve some latent heat.

• Received 30 June 2000

DOI:https://doi.org/10.1103/PhysRevE.63.010902