Abstract
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 specialized to the case of constant-temperature simulations and generalized to multiple dimensions. Our data indicate that both methods produce identical results, at the qualitative level, for the folding free energy surface
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