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
|
def test_orca_qmmm():
from ase.calculators.tip4p import TIP4P, epsilon0, sigma0
from ase.calculators.orca import ORCA
from ase.calculators.qmmm import EIQMMM, LJInteractions
from ase.data import s22
atoms = s22.create_s22_system('Water_dimer')
qmcalc = ORCA(label='water',
orcasimpleinput='BLYP def2-SVP')
lj = LJInteractions({('O', 'O'): (epsilon0, sigma0)})
atoms.calc = EIQMMM(selection=[0, 1, 2],
qmcalc=qmcalc,
mmcalc=TIP4P(),
interaction=lj,
output='orca_qmmm.log')
e = atoms.get_potential_energy()
assert abs(e + 2077.45445852) < 1.0
|
