File size: 704 Bytes
ccba90f | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 | 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!")
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