Efficient use of nonequilibrium measurement to estimate free energy differences for molecular systems

Journal of Computational Chemistry

Volumn 25, Issue 14, 2004, Pages 1749-1759

  Ytreberg, F Marty ^a   Zuckerman, Daniel M ^a  

^a UNIVERSITY OF PITTSBURGH   (United States)

Author keywords

Block averages; Extrapolation; Free energy; Jarzynski relation; Non equilibrium

Indexed keywords

COMPUTER SIMULATION; FUNCTIONS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; MOLECULAR PHYSICS; POTENTIAL ENERGY;

BLOCK AVERAGES; JARZYNSKI RELATIONS; MOLECULAR SYSTEMS;

FREE ENERGY;

EID: 5444249356     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20103     Document Type: Article

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