实现蓝月亮集合法

IF 0.4 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY
Y. Komeiji
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引用次数: 15

摘要

blue moon ensemble method (Carter et al., 1989, chemistry .)理论物理。左156,472;Sprik & Ciccotti, 1998, J. Chem。物理学报。109,7737)沿指定的反应坐标计算化学反应的自由能分布。推导了两个简单反应坐标(“两个粒子之间的距离”和“两个距离之间的差”)的显式算法。为了便于在任意程序中实现,所导出的算法采用了类似fortran的代码。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Implementation of the blue moon ensemble method
The blue moon ensemble method (Carter et al., 1989, Chem. Phys. Lett. 156, 472; Sprik & Ciccotti, 1998, J. Chem. Phys. 109, 7737) calculates the free energy profile of a chemical reaction along a specified reaction coordinate. The explicit algorithms for two simple reaction coordinates (“distance between two particles” and “difference between two distances”) are derived. The derived algorithms are presented by Fortran-like codes to facilitate their implementation in arbitrary programs.
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来源期刊
Chem-Bio Informatics Journal
Chem-Bio Informatics Journal BIOCHEMISTRY & MOLECULAR BIOLOGY-
CiteScore
0.60
自引率
0.00%
发文量
8
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