Overcoming Energetic and Time Scale Barriers Using the Potential Energy Surface

DOI10.1007/3-540-31618-3_5MaRDI QIDQ5484134zbMATH OpenOpenAlexFDO

Authors D. J. Wales, Joanne M. Carr, Tim James

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_5

zbMATH Keywords

basin-hoppingdiscrete path samplingenergy landscapesglobal optimisationrare events

Mathematics Subject Classification ID

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Cited in

(3)

• Creating desired potentials by embedding small inhomogeneities
• Potential energy surface exploration with equilibrial paths. I: Theory
• Potential energy surface exploration with equilibrial paths. II: Application

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