Phase-space overlap measures. I. Fail-safe bias detection in free energies calculated by molecular simulation

Journal of Chemical Physics

Volumn 123, Issue 5, 2005, Pages

  Wu, Di ^a   Kofke, David A ^a  

^a the State University of New York   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; ENTROPY; HEURISTIC METHODS; INTEGRAL EQUATIONS; PERTURBATION TECHNIQUES; SAMPLING; SET THEORY;

BIAS CURVE; FREE-ENERGY PERTURBATION (FEP); HARMONIC POTENTIAL; PHASE-SPACE OVERLAP;

FREE ENERGY;

ALGORITHM; ARTICLE; CHEMICAL MODEL; COMPUTER SIMULATION; ENERGY TRANSFER; ENTROPY; METHODOLOGY; PHYSICAL CHEMISTRY; STATISTICAL MODEL; THEORETICAL MODEL; THERMODYNAMICS;

ALGORITHMS; CHEMISTRY, PHYSICAL; COMPUTER SIMULATION; ENERGY TRANSFER; ENTROPY; MODELS, CHEMICAL; MODELS, STATISTICAL; MODELS, THEORETICAL; THERMODYNAMICS;

EID: 23944512827     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1992483     Document Type: Article

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