Statistically optimal analysis of samples from multiple equilibrium states
/Michael R. Shirts and John D. Chodera.
J. Chem. Phys. 129:124105, 2008. [DOI] [PDF]
We present a highly general, statistically optimal approach for producing estimates of free energies and equilibrium expectations from multiple simulations that provably extracts all useful information from the data.
Keywords: Multistate Bennett acceptance ratio; MBAR; Bennett acceptance ratio; BAR; molecular dynamics; Monte Carlo; replica exchange