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physics.comp-ph2004★ 3 cited
Efficient use of non-equilibrium measurement to estimate free energy differences for molecular systems
F. Marty Ytreberg, Daniel M. Zuckerman
A promising method for calculating free energy differences Delta F is to generate non-equilibrium data via ``fast-growth'' simulations or experiments -- and then use Jarzynski's eq…
physics.comp-ph2002
Systematic Finite-Sampling Inaccuracy in Free Energy Differences and Other Nonlinear Quantities
Daniel M. Zuckerman, Thomas B. Woolf
Systematic inaccuracy is inherent in any computational estimate of a non-linear average, such as the free energy difference (Delta-F) between two states or systems, because of the…