Review

• All useful free-energy methods compute free-energy differences

• Several approaches have been developed

• FEP gives free-energy difference via an ensemble average

  • Asymmetric
    Deletion method is awful
    

• Four approaches to basic multistaging

  • Umbrella sampling, Bennett’s method, staged insertion/deletion

• Thermodynamic integration uses dA/dl = <dU/dl>

  • Symmetric

• Parameter hopping treats perturbation variable as an extension of phase space

  • time spent at different values relates to their free-energy difference

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