Abstract

We have developed a formulation for molecular dynamics algorithm for the replica-exchange method. The effectiveness of the method for the protein-folding problem is tested with the penta-peptide Met-enkephalin. The method can overcome the multiple-minima problem by exchanging non-interacting replicas of the system at several temperatures. From only one simulation run, one can obtain probability distributions in canonical ensemble for a wide temperature range using multiple-histogram reweighting techniques, which allows the calculation of any thermodynamic quantity as a function of temperature in that range.