Numerical Methods for Calculating the Potential of Mean Force

DOI10.1007/3-540-31618-3_13MaRDI QIDQ5484144zbMATH OpenOpenAlexFDO

Authors Eric Darve

Publication date 24 August 2006

Published in New Algorithms for Macromolecular Simulation (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1007/3-540-31618-3_13

zbMATH Keywords

adaptive biasing forceblue moonfree energymolecular dynamicspotential of mean forcethermodynamic integration

Mathematics Subject Classification ID

Molecular physics (81V55)

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Cited in

(2)

• Using the method of weighted residuals to compute potentials of mean force
• A stochastic method for the calculation the mean force potential in condensed media under thermal motion blockade due to the high potential barrier

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