Improving collective variables: The case of crystallization

Yue-Yu Zhang, Haiyang Niu, GiovanniMaria Piccini, Dan Mendels & Michele Parrinello
Several enhanced sampling methods, such as umbrella sampling or metadynamics, rely on the identification of an appropriate set of collective variables. Recently two methods have been proposed to alleviate the task of determining efficient collective variables. One is based on linear discriminant analysis; the other is based on a variational approach to conformational dynamics and uses time-lagged independent component analysis. In this paper, we compare the performance of these two approaches in the study of...
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