Adsorption Isotherms¶
import hgana as hga
Initialize System¶
ads = hga.Adsorption([10, 10, 10])
Add molecules
ads.add_mol([1, 10, 20], is_move=False)
ads.add_mol([2, 3, 4, 5]+[x for x in range(1, 100+1, 20)])
Set interactions
ads.set_interaction(0, 1, -15)
Run Simulation¶
results = ads.run(298, 100000, 10000, "output/ads.obj", binding=[{"host": 0, "guest": 1}], pb_f=[1000, 50], n_print=1000, is_parallel=True)
Running equilibration phase ...
Running production phase ...
10000/10000 - acc/rej=2.321, p_b(0,1)=0.9652+-0.0397
