The calculation of free-energy differences by constrained molecular-dynamics simulations

Journal of Chemical Physics

Volumn 109, Issue 11, 1998, Pages 4139-4146

  Den Otter, W K ^a   Briels, W J ^a  

^a UNIVERSITY OF TWENTE   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; INTEGRATION; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; MOLECULES; PERTURBATION TECHNIQUES; PROBABILITY DISTRIBUTIONS; REACTION KINETICS; VECTORS;

CONSTRAINT FORCE; FREE ENERGY PERTURBATION METHOD; PHASE SPACE DISTRIBUTION; REACTION RATE THEORY; THERMODYNAMIC FORCE; THERMODYNAMIC INTEGRATION;

FREE ENERGY;

EID: 0032529893     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.477019     Document Type: Article

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