Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations.
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DOI: 10.1021/acs.jctc.7b00373
Abstract: We present an algorithm to calculate free energies and rates from molecular simulations on biased potential energy surfaces. As input, it uses the accumulated times spent in each state or bin of a histogram and… read more here.
Keywords: free energies; analysis; method; histogram analysis ... See more keywords