Tag: Benchmarking
Thermostat choices affect sampling in molecular dynamics simulations
What the study found Thermostat algorithms in constant-temperature molecular dynamics simulations do not all behave the same way. In this binary Lennard-Jones liquid glass-former model, the Nosé-Hoover chain and Bussi velocity-rescaling thermostats controlled temperature reliably, while the Grønbech-Jensen-Farago Langevin scheme gave the most consistent sampling of both temperature and potential energy. Why the authors say…

Qingdao’s urban green development capacity rose steadily from 2014 to 2023
Assess urban green development capacity in coastal eastern China using entropy weight-TOPSIS analysis, examining economic, technological, and governance factors driving sustainability transitions.


