Generalized-Ensemble Algorithms for the Isobaric–Isothermal Ensemble

摘要: We present generalized-ensemble algorithms for isobaric–isothermal molecular simulations. In addition to the multibaric–multithermal algorithm and replica-exchange method ensemble, which have already been proposed, we propose a simulated tempering this ensemble. performed dynamics simulations with these an alanine dipeptide system in explicit water molecules test effectiveness of algorithms. found that are all useful conformational sampling biomolecular systems