Variationally derived intermediates for correlated free-energy estimates between intermediate states.
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DOI: 10.1103/physreve.102.043312
Abstract: Free-energy difference calculations based on atomistic simulations generally improve in accuracy when sampling from a sequence of intermediate equilibrium thermodynamic states that bridge the configuration space between two states of interest. For reasons of efficiency,… read more here.
Keywords: intermediate states; variationally derived; sequence intermediate; free energy ... See more keywords