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On the Relative Merits of the Two Operations for Stoneby Frederic C. Skey

Book ID
124496729
Year
1854
Weight
622 KB
Volume
2
Category
Article
ISSN
2041-9996

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On the Relative Merits of Equilibrium an
On the Relative Merits of Equilibrium and Non-Equilibrium Simulations for the Estimation of Free-Energy Differences
✍ Prof. Xavier Daura; Dr. Roman Affentranger; Prof. Alan E. Mark πŸ“‚ Article πŸ“… 2010 πŸ› John Wiley and Sons 🌐 English βš– 456 KB πŸ‘ 1 views

## Abstract The possibility of estimating equilibrium free‐energy profiles from multiple non‐equilibrium simulations using the fluctuation–dissipation theory or the relation proposed by Jarzynski has attracted much attention. Although the Jarzynski estimator has poor convergence properties for simu