期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 9, 期 16, 页码 4738-4745出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.8b01994
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资金
- National Natural Science Foundation of China [21773125]
- Natural Science Foundation of Tianjin, China [18JCYBJC20500]
- Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund [U1501501]
A robust importance-sampling algorithm for mapping free-energy surfaces over geometrical variables, coined meta-eABF, is introduced. This algorithm shaves the free-energy barriers and floods valleys by incorporating a history-dependent potential term in the extended adaptive biasing force (eABF) framework. Numerical applications on both toy models and nontrivial examples indicate that meta-eABF explores the free energy surface significantly faster than either eABF or metadynamics (MtD) alone, without the need to stratify the reaction pathway. In some favorable cases, meta-eABF can be as much as five times faster than other importance-sampling algorithms. Many of the shortcomings inherent to eABF and MtD, like kinetic trapping in regions of configurational space already adequately sampled, the requirement of prior knowledge of the free-energy landscape to set up the simulation, are readily eliminated in meta-eABF. Meta-eABF, therefore, represents an appealing solution for a broad range of applications, especially when both eABF and MtD fail to achieve the desired result.
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