Department of Chemistry, Stanford University, Stanford, California 94305, USA.
J Chem Phys. 2017 Nov 7;147(17):176101. doi: 10.1063/1.5002086.
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.
构象动力学的变分原理通过逼近转移算子来优化超参数，从而能够系统地构建马尔可夫状态模型。在本说明中，我们将讨论为什么在变分方法中必须保持逼近算子的滞后时间不变。
