Efficiency of alchemical free energy simulations. II. Improvements for thermodynamic integration
Author:
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Link
http://onlinelibrary.wiley.com/wol1/doi/10.1002/jcc.21712/fullpdf
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1. Comparison of efficiency and bias of free energies computed by exponential averaging, the Bennett acceptance ratio, and thermodynamic integration
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3. Separation‐shifted scaling, a new scaling method for Lennard‐Jones interactions in thermodynamic integration
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