How to Ramp up Temperature in Steps with CHGNet’s MolecularDynamics Class

[ZhongYeah1]

Dear CHGNet users,

The author mentions in the Methods section of the paper, “We ramped up the temperature to the targeted temperature in the NVT ensemble with at least 1 ps.” How can I implement temperature ramping in steps using the MolecularDynamics class from CHGNet? For example, I need to run a simulation at 1000 K and want to gradually increase the temperature from 300K to 1000 K by 100 K every 0.2 ps. However, it seems that the MolecularDynamics class in CHGNet does not have an interface that allows me to change the temperature of an MolecularDynamics object once it has been defined. How can I achieve the “at least 1 ps” temperature ramping process mentioned by the author?

Thank you in advance for your help!

[bowen-bd]

Hi there! For ASE berendsen thermostat, temperature ramping is controlled by the taut parameter

chgnet/chgnet/model/dynamics.py

Line 442 in a3098cc

taut: float | None = None,

Note this does not correspond to a constant ramping in LAMMPS