Equilibrium and Nonequilibrium Foundations of Free Energy Computational Methods.

Jarzynski, C.

Technical Information Center Oak Ridge Tennessee

关键词: Comutation methods;    Free energy;    Equilibrium methods;    Nonequilibrium methods;    Statistical mechanics;   

RP-ID  :  PB2001105824

学科分类：工程和技术（综合）

美国|英语

来源: National Technical Reports Library

【 摘 要 】

Statistical mechanics provides a rigorous framework for the numerical estimation of free energy differences in complex systems such as biomolecules. This paper presents a brief review of the statistical mechanical identities underlying a number of techniques for computing free energy differences. Both equilibrium and nonequilibrium methods are included.