Unsupervised landmark analysis for jump detection in molecular dynamics simulations
Abstract
Molecular dynamics is a versatile and powerful method to study diffusion in solid-state ionic conductors, requiring minimal prior knowledge of equilibrium or transition states of the system's free energy surface. However, the analysis of trajectories for relevant but rare events, such as a jump of the diffusing mobile ion, is still rather cumbersome, requiring prior knowledge of the diffusive process in order to get meaningful results. In this...
Paper Details
Title
Unsupervised landmark analysis for jump detection in molecular dynamics simulations
Published Date
May 21, 2019
Journal
Volume
3
Issue
5
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