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Titel:

Free energy computations by minimization of Kullback-Leibler divergence: An efficient adaptive biasing potential method for sparse representations

Autor(en):
Bilionis, I.; Koutsourelakis, P. S.
Abstract:
The present paper proposes an adaptive biasing potential technique for the computation of free energy landscapes. It is motivated by statistical learning arguments and unifies the tasks of biasing the molecular dynamics to escape free energy wells and estimating the free energy function, under the same objective of minimizing the Kullback-Leibler divergence between appropriately selected densities. It offers rigorous convergence diagnostics even though history dependent, non-Markovian dynamics a...     »
Zeitschriftentitel:
Journal of Computational Physics
Jahr:
2012
Band / Volume:
231
Monat:
may
Heft / Issue:
9
Seitenangaben Beitrag:
3849--3870
Volltext / DOI:
doi:10.1016/j.jcp.2012.01.033
Hinweise:
WOS:000302501500020
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