Coordination numbers as reaction coordinates in constrained molecular dynamics

被引:111
作者
Sprik, M [1 ]
机构
[1] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England
来源
FARADAY DISCUSSIONS | 1998年 / 110卷
关键词
D O I
10.1039/a801517a
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Reaction coordinates for chemical reactions in solution are often of a collective nature involving solvent degrees of freedom. A recent generalization of the blue-moon ensemble technique has enabled us to determine the free energy required to change these variables, using them as constraints in a molecular dynamics simulation. We discuss a first application to the free energy of coordination fluctuations of an argon atom in liquid argon.
引用
收藏
页码:437 / 445
页数:9
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