Free energy reconstruction from steered dynamics without post-processing

Journal of Computational Physics

Volumn 229, Issue 19, 2010, Pages 7129-7146

  Athènes, Manuel ^a,b   Marinica, Mihai Cosmin ^a  

^a SERVICE DE RECHERCHES DE MÉTALLURGIE PHYSIQUE   (France)

^b LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

Computer chemistry; Free energy calculations; Molecular simulation; Monte Carlo method; Statistical thermodynamics

Indexed keywords

FREE ENERGY; IMPORTANCE SAMPLING; MOLECULAR DYNAMICS; QUANTUM THEORY; STATISTICAL MECHANICS;

COMPUTER CHEMISTRY; ENERGY RECONSTRUCTION; FREE ENERGY LANDSCAPE; FREE-ENERGY CALCULATIONS; MA XIMUM LIKELIHOODS; MAXIMUM-LIKELIHOOD; MOLECULAR SIMULATIONS; MONTECARLO METHODS; NON EQUILIBRIUM TRAJECTORIES; POST-PROCESSING;

MAXIMUM LIKELIHOOD;

EID: 77955275400     PISSN: 00219991     EISSN: 10902716     Source Type: Journal    
DOI: 10.1016/j.jcp.2010.06.003     Document Type: Article

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