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Title:

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

Author(s):
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...     »
Journal title:
Journal of Computational Physics
Year:
2012
Journal volume:
231
Month:
may
Journal issue:
9
Pages contribution:
3849--3870
Fulltext / DOI:
doi:10.1016/j.jcp.2012.01.033
Notes:
WOS:000302501500020
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