Comparison of efficiency and bias of free energies computed by exponential averaging, the Bennett acceptance ratio, and thermodynamic integration

Journal of Chemical Physics

Volumn 122, Issue 14, 2005, Pages

  Shirts, Michael R ^a   Pande, Vijay S ^a  

^a STANFORD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; HAMILTONIANS; INTEGRATION; KINETIC ENERGY; PERTURBATION TECHNIQUES; POTENTIAL ENERGY; STATISTICAL METHODS; THERMODYNAMICS;

BENNETT ACCEPTANCE RATIO; EXPONENTIAL AVERAGING (EXP); FREE ENERGY DIFFERENCE; THERMODYNAMIC INTEGRATION;

FREE ENERGY;

ARTICLE; COMPARATIVE STUDY; COMPUTER SIMULATION; ENERGY TRANSFER; EPIDEMIOLOGY; THEORETICAL MODEL; THERMODYNAMICS;

BIAS (EPIDEMIOLOGY); COMPUTER SIMULATION; ENERGY TRANSFER; MODELS, THEORETICAL; THERMODYNAMICS;

EID: 23944432199     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1873592     Document Type: Article

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