Efficient multidimensional free energy calculations for ab initio molecular dynamics using classical bias potentials

Journal of Chemical Physics

Volumn 113, Issue 12, 2000, Pages 4863-4868

  VandeVondele, Joost ^a   Rothlisberger, Ursula ^a  

^a LABORATORY OF INORGANIC CHEMISTRY   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; ELECTRON ENERGY LEVELS; ELECTRON TRANSITIONS; GASES; MOLECULAR DYNAMICS; MOLECULES; NUMERICAL METHODS; POTENTIAL ENERGY; ROTATION; STATISTICAL METHODS; SURFACES;

AB INITIO MOLECULAR DYNAMICS; CLASSICAL FORCE FIELD; FIRST PRINCIPLES MOLECULAR DYNAMICS; FREE ENERGY SURFACES;

FREE ENERGY;

EID: 0034273689     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1289527     Document Type: Article

References (46)

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