| from ase import units | |
| from ase.md.langevin import Langevin | |
| from ase.io import read, write | |
| import numpy as np | |
| import time | |
| from macetools.calculators.polarizable import MACEPolarizable | |
| calculator = MACEPolarizable( | |
| model_path="./mace_pol_spice_v1_swa.model", | |
| device="cuda", | |
| num_scf_steps=25, | |
| total_charge_key="total_charge", | |
| constant_charge=True, | |
| ) | |
| init_conf = read("./chignolin_formatted.xyz", "0") | |
| init_conf.set_calculator(calculator) | |
| dyn = Langevin(init_conf, 1.0 * units.fs, temperature_K=300, friction=5e-3) | |
| def write_frame(): | |
| dyn.atoms.write("chignolin_md_scf_25_steps_test.xyz", append=True) | |
| dyn.attach(write_frame, interval=100) | |
| dyn.run(100000) | |
| print("MD finished!") | |