Browsing Dept. of Computer Science by Author "Potgieter, Andrew"

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  • A parallel multidimensional weighted histogram analysis method 

    Potgieter, Andrew (University of Cape TownFaculty of ScienceDepartment of Computer Science, 2014)
    The Weighted Histogram Analysis Method (WHAM) is a technique used to calculate free energy from molecular simulation data. WHAM recombines biased distributions of samples from multiple Umbrella Sampling simulations to yield ...