FK-eABF replaces histogram accumulation in eABF with Gaussian force kernels and Nadaraya-Watson regression to achieve faster free-energy landscape coverage while retaining quantitative accuracy across simulation timescales.
COMPSTAT 1982 5th symposium held at Toulouse 1982: Part I: Proceedings in Computational Statistics , pages=
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A Force-Kernel Reformulation of the Extended-System Adaptive Biasing Force for Free-Energy Calculations
FK-eABF replaces histogram accumulation in eABF with Gaussian force kernels and Nadaraya-Watson regression to achieve faster free-energy landscape coverage while retaining quantitative accuracy across simulation timescales.