FESTA: A Polygon-Based Approach for Extracting Relevant Structures from Free Energy Surfaces Obtained in Molecular Simulations
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DOI: 10.1021/acs.jcim.4c01022
Abstract: An easy-to-use script named FESTA (Free Energy Surface Trajectory Analysis) is provided to streamline the extraction of equilibrium structures from free energy maps obtained with enhanced sampling simulation techniques and their associated trajectories. This approach… read more here.
Keywords: energy; free energy; polygon based; relevant structures ... See more keywords