A method of molecular simulation of free energy

A method of molecular simulation of free energy is proposed to sample the Boltzmann exponential functional of molecular interaction energy exp[−u/kT] by the Metropolis Monte Carlo algorithm. To obtain the Helmholtz energy at (N,V,T), the average of the samples in the canonical ensemble is calculated...

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Veröffentlicht in:	The Journal of chemical physics 1992-06, Vol.96 (12), p.9046-9049
Hauptverfasser:	WATSON, B. S, KWANG-CHU CHAO
Format:	Artikel
Sprache:	eng
Schlagworte:	664100 - Theory of Electronic Structure of Atoms & Molecules- (1992-) ALGORITHMS ATOMIC AND MOLECULAR PHYSICS BOLTZMANN EQUATION CALCULATION METHODS Chemical thermodynamics Chemistry DIFFERENTIAL EQUATIONS ENERGY EQUATIONS Exact sciences and technology FREE ENTHALPY General and physical chemistry General. Theory MATHEMATICAL LOGIC MOLECULES MONTE CARLO METHOD PARTIAL DIFFERENTIAL EQUATIONS PHYSICAL PROPERTIES SIMULATION TEMPERATURE DEPENDENCE THERMODYNAMIC PROPERTIES
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