Summary

• Free energy calculations are needed to model the most interesting physical behaviors

  • All useful methods are based on computing free-energy difference

• Four general approaches

  • Free-energy perturbation
  • Thermodynamic integration
  • Parameter hopping
  • Distribution-function methods

• FEP is asymmetric

  • Deletion method is awful

• Four approaches to basic multistaging

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

• Non-Boltzmann methods improve sampling

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