Histogram sampling methods

However, it does have some disadvantages. The / and g histograms obtained from a finite-length simulation contain errors themselves. The histogramming and graphical analysis require additional steps in the calculation, and can introduce new sources of errors [54]. Better alternatives, such as Bennett s method and the overlap sampling method, will be discussed further in this chapter. 

The weighted histogram analysis method was presented by Kumar et al. [90] as an extension of the umbrella sampling method to compute multi-dimensional PMFs. A detailed description of the method can be found in the references [95,... 

Souaille, M., Roux, B. Extension to the weighted histogram analysis method Combining umbrella sampling g with free energy calculations. Comput. Phys. Comm. 2001,135, 40-57. 

For polymodal or wide distributions the histogram method 03-9u (or the exponential sampling method) is more representative. In this method, the particle size distribution is presented by a finite number of discrete sizes, each of them an adjustable fraction of the total concentration. Then, the... 

The amplitudes of the histogram of the distribution function are calculated by a non-negative least square method. This procedure is known as the exponential sampling method and is applicable to both monomodal and bimodal distributions. However, in view of the limitations of the Laplace inversion, it is difficult to resolve bimodal distributions with a ratio between the two particle species below 2. 

Umbrella Sampling and the Weighted-Histogram Analysis Method (WHAM)... 

PMF = potential of mean force SPC = simple point charge US = umbrella sampling WHAM = weighted histogram analysis method. 

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