Determining Free Energy Differences Through Non-Linear Morphing

  title={Determining Free Energy Differences Through Non-Linear Morphing},
  author={Martin Reinhardt and Helmut Grubmuller},
  journal={Biophysical Journal},
Free energy calculations based on atomistic Hamiltonians and sampling are key to a first principles understanding of biomolecular processes, material properties, and macromolecular chemistry. Here, we generalize the Free Energy Perturbation method and derive non-linear Hamiltonian transformation sequences for optimal sampling accuracy that differ markedly from established linear transformations. We show that our sequences are also optimal for the Bennett Acceptance Ratio (BAR) method, and our… 
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