THE weighted histogram analysis method for free‐energy calculations on biomolecules. I. The method

@article{Kumar1992THEWH,
  title={THE weighted histogram analysis method for free‐energy calculations on biomolecules. I. The method},
  author={S. Kumar and J. Rosenberg and D. Bouzida and R. Swendsen and P. Kollman},
  journal={Journal of Computational Chemistry},
  year={1992},
  volume={13}
}
The Weighted Histogram Analysis Method (WHAM), an extension of Ferrenberg and Swendsen's Multiple Histogram Technique, has been applied for the first time on complex biomolecular Hamiltonians. The method is presented here as an extension of the Umbrella Sampling method for free‐energy and Potential of Mean Force calculations. This algorithm possesses the following advantages over methods that are currently employed: (1) It provides a built‐in estimate of sampling errors thereby yielding… Expand
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