Building Custom Atomistic Simulation Workflows for Chemistry and Materials Science with NVIDIA ALCHEMI Toolkit | NVIDIA Technical Blog
… System and package requirements Python ≥3.11, None: this hook will fire off every frequency MD steps, bringing the temperature from t start to t end self.frequency = frequency self.t start = t start self.t end = t end self.cooldown steps = cooldown steps self.stage = DynamicsStage.BEFORE STEP self.… …