Comparison between integrated and parallel tempering methodsin enhanced sampling simulations

摘要

Recently, we introduced an integrated tempering approach to enhance sampling in the energy andconfiguration space for large systems. In this paper, we show that this new method has a higherefficiency than bias potential and generalized ensemble methods, such as accelerated moleculardynamics and replica-exchange molecular dynamics (parallel tempering) methods, in yieldingthermodynamic averages. Particularly, the sampling efficiencies in both energy and configurationspaces are compared in details between integrated and parallel tempering methods. Related issuesregarding the efficiency involved in the usage of the parallel tempering method are alsodiscussed.