Abstract
In computational thermodynamics, a sequence of intermediate states is commonly introduced to connect two equilibrium states. We consider two cases where the choice of intermediate states is particularly important: minimizing statistical error in free-energy difference calculations and maximizing average acceptance probabilities in replica-exchange simulations. We derive bounds for these quantities in terms of the thermodynamic distance between the intermediates, and show that in both cases the intermediates should be chosen as equidistant points along a geodesic connecting the end states.
- Received 1 July 2009
- Corrected 22 October 2009
DOI:https://doi.org/10.1103/PhysRevE.80.046705
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Corrections
22 October 2009