Free energy of systems with several local minima by the acceptance ratio method
作者:
E. Rittger,
期刊:
Molecular Physics
(Taylor Available online 1993)
卷期:
Volume 79,
issue 5
页码: 1073-1085
ISSN:0026-8976
年代: 1993
DOI:10.1080/00268979300101841
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
The acceptance ratio method is adapted for the determination of free energy of molecular systems with several local minima in the potential energy function. The procedure uses configurations from Monte Carlo simulations. A special reference system, of which the free energy can be computed analytically, is constructed in the process. Two variants of the technique are tested on a simple model of a macromolecule. In this simple test the method turned out to be more efficient than thermodynamic integration.
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