Stochastic dynamics simulations in a new generalized ensemble

We develop a formulation for molecular dynamics, Langevin, and hybrid Monte Carlo algorithms in the recently proposed generalized ensemble that is bas ed on a physically motivated realisation of Tsallis weights. The effectiven ess of the methods are tested with an energy function for a protein system. Simulations in this generalized ensemble by the three methods are performe d for a penta peptide, Met-enkephalin. For each algorithm, it is shown that from only one simulation run one can not only find the global-minimum-ener gy conformation but also obtain probability distributions in canonical ense mble at any temperature, which allows the calculation of any thermodynamic quantity as a function of temperature. (C) 1998 Elsevier Science B.V. All r ights reserved.