Physics – Condensed Matter – Statistical Mechanics
Scientific paper
2009-01-21
J. Chem. Phys. 130, 204102 (2009)
Physics
Condensed Matter
Statistical Mechanics
12 pages, 6 figures. Expanded and clarified from original version. To appear in J. Chem. Phys
Scientific paper
10.1063/1.3139189
When a system is driven out of equilibrium by a time-dependent protocol that modifies the Hamiltonian, it follows a nonequilibrium path. Samples of these paths can be used in nonequilibrium work theorems to estimate equilibrium quantities, such as free energy differences. Here, we consider analyzing paths generated with one protocol using another one. It is posited that analysis protocols which minimize the lag, the difference between the nonequilibrium and the instantaneous equilibrium densities, will reduce the dissipation of reprocessed trajectories and lead to better free energy estimates. Indeed, when minimal lag analysis protocols based on exactly soluble propagators or relative entropies are applied to several test cases, substantial gains in the accuracy and precision of estimated free energy differences are observed.
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