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

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

J Chem Phys. 2017 Nov 07;147(17):176101

Authors: Husic BE, Pande VS

Abstract
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.

PMID: 29117698 [PubMed – in process]