Articles with "dynamic histogram" as a keyword



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Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations.

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Published in 2017 at "Journal of chemical theory and computation"

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