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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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