A variational approach to enhanced sampling and free energy calculations

被引:0
|
作者
Parrinello, M. [1 ,2 ]
机构
[1] Swiss Fed Inst Technol, Zurich, Switzerland
[2] USI Lugano, Lugano, Switzerland
关键词
D O I
暂无
中图分类号
Q6 [生物物理学];
学科分类号
071011 ;
摘要
O-388
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页码:S144 / S144
页数:1
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