Tag: Thermostat
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…