diff --git a/chgnet/model/dynamics.py b/chgnet/model/dynamics.py index 2348a050..afbca9ed 100644 --- a/chgnet/model/dynamics.py +++ b/chgnet/model/dynamics.py @@ -381,7 +381,7 @@ def __init__( Default = "nvt" thermostat (str): Thermostat to use choose from "Nose-Hoover", "Berendsen", "Berendsen_inhomogeneous" - Default = "Nose-Hoover" + Default = "Berendsen_inhomogeneous" temperature (float): temperature for MD simulation, in K Default = 300 starting_temperature (float): starting temperature of MD simulation, in K