A new generalized-ensemble algorithm: multicanonical-multioverlap algorithm

We introduce a new generalized-ensemble algorithm, which we refer to as the multicanonical-multioverlap algorithm. By utilizing a non-Boltzmann weight factor, this method realizes a random walk in the multi-dimensional, energy-overlap space and explores widely in the configurational space including specific configurations, where the overlap of a configuration with respect to a reference state is a measure for structural similarity. We apply the multicanonical-multioverlap molecular dynamics (MD) method to a penta peptide, Met-enkephalin, in vacuum as a test system. We also apply the multicanonical and multioverlap MD methods to this system for the purpose of comparisons. We see that the multicanonical-multioverlap MD method realizes effective sampling in the configurational space including specific configurations more than the other two methods.