Note: MSM lag time cannot be used for variational model selection

作者:Husic Brooke E*; Pande Vijay S
来源:Journal of Chemical Physics, 2017, 147(17): 176101.
DOI:10.1063/1.5002086

摘要

<jats:p>The variational principle for conformational dynamics has enabled the systematic construction of Markov state models through the optimization of hyperparameters by approximating the transfer operator. In this note, we discuss why the lag time of the operator being approximated must be held constant in the variational approach.</jats:p>

  • 出版日期2017-11-7