Efficient algorithms for sampling canonical and isobaric ensembles via molecular dynamics
Conference The 31st Chinese Chemical Society Congress (第31届中国化学会年会) Time and location May 5–8, 2018, Hangzhou, Zhejiang, China Type Awarded poster (优秀墙报奖)
Molecular Dynamics
Stationary state distribution and efficiency analysis of the Langevin equation via real or virtual dynamics
We analyze the stationary state distribution and efficiency of the Langevin equation and its variants through real or virtual dynamics, and propose the middle scheme, which enlarges the sampling time step by adjusting the order of the thermostat coupling.