Constant-Temperature Free Energy Surfaces for Physical and Chemical Processes

  title={Constant-Temperature Free Energy Surfaces for Physical and Chemical Processes},
  author={Erik M. Boczkot and M. Charles},
A comparison between two methods for combining data from molecular simulations to generate free energy surfaces for physical and chemical processes is presented. The conventional "splicing" method is compared with a recently introduced histogram-based technique for the calculation of the free energy surface for folding a short peptide in vacuo. We present an extension of the weighted histogram analysis method, described recently by Kumar et al. (J . Comput. Chem. 1992,13,1101-1021), which is… CONTINUE READING

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