An efficient, path-independent method for free-energy calculations.

  title={An efficient, path-independent method for free-energy calculations.},
  author={Michael D Tyka and A. R. Clarke and Richard B. Sessions},
  journal={The journal of physical chemistry. B},
  volume={110 34},
Classical free-energy methods depend on the definition of physical or nonphysical integration paths to calculate free-energy differences between states. This procedure can be problematic and computationally expensive when the states of interest do not overlap and are far apart in phase space. Here we introduce a novel method to calculate free-energy differences that is path-independent by transforming each end state into a reference state in which the vibrational entropy is the sole component… CONTINUE READING

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