Abstract
We analyze the stationary state distribution and sampling efficiency of the Langevin equation and its variants through real or virtual dynamics, and propose the middle scheme thermostat algorithm, which enlarges the sampling time step by adjusting the order of the thermostat coupling. The algorithm has been widely adopted by software packages such as Amber.
Citation
Li, Han, Chai, Wang, Zhang, Chen, Liu, Shao. 2017. “Stationary state distribution and efficiency analysis of the Langevin equation via real or virtual dynamics.” Journal of Chemical Physics 147 (18): 184104.
@article{LHC17,
author = {Li and Han and Chai and Cong Wang and Zhang and Chen and Liu and Shao},
year = {2017},
title = {Stationary state distribution and efficiency analysis of the Langevin equation via real or virtual dynamics},
journal = {Journal of Chemical Physics},
volume = {147},
number = {18},
pages = {184104}}