Smart resolution replica exchange: an efficient algorithm for exploring complex energy landscapes.
作者： Pu Liu , Gregory A. Voth
DOI: 10.1063/1.2408415
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摘要: A coarse-grained representation of a condensed phase system can significantly reduce the number degrees freedom, making simulations very computationally efficient. Moreover, coarse graining smoothen free energy landscape system. Thus dynamics is usually faster than its fully atomistic counterpart. In this work, smart resolution replica exchange method introduced that incorporates information from into in order to accelerate sampling rough, complex landscapes. Within methodology, interactions between particles are defined by potential interpolates and effective according parameter λ. Instead exchanging configurations neighboring resolutions directly, as has been done methods [E. Lyman et al., Phys. Rev. Lett. 96, 028105 (2006); M...
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