Hybrid integral equation/simulation model for enhancing free energy computations

Integral equation theory is used for extrapolating free energy data from molecular simulations of a reference state with respect to a modification of the interaction potential. The methodology is applied to the correction of artefacts arising from potential shifting and truncation. Corrective contri...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2006-01, Vol.8 (9), p.1086-1095
Hauptverfasser:	SCHILLING, Bernd, BRICKMANN, Jurgen, KAST, Stefan M
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry Computer Simulation Exact sciences and technology General and physical chemistry Solutions Solvents Thermodynamics Water - chemistry
Online-Zugang:	Volltext
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