Replica-exchange simulated tempering method for simulations of frustrated systems

We propose a new method fdr the determination of the weight factor for the simulated tempering method. In this method a short replica-exchange simulation is performed and the simulated tempering weight factor is obtained by the multiple-histogram reweighting techniques. The new algorithm is particularly useful for studying frustrated systems with rough energy landscape where the determination of the simulated tempering weight factor by the usual iterative process becomes very difficult. The effectiveness of the method is illustrated by taking an example for protein folding. (C) 2000 Elsevier Science B.V. All rights reserved.