Computation of Free Energy

• Published in: Helvetica chimica acta Vol. 85; no. 10; pp. 3113 - 3129
• Main Authors: van Gunsteren, Wilfred F., Daura, Xavier, Mark, Alan E.
• Format: Journal Article
• Language: English
• Published: Basel WILEY-VCH Verlag 01.10.2002; WILEY‐VCH Verlag

Many quantities that are standardly used to characterize a chemical system are related to free‐energy differences between particular states of the system. By statistical mechanics, free‐energy differences may be expressed in terms of averages over ensembles of atomic configurations for the molecular...