ZIFFF_constants.py

ZIFFF_LJ_parameters = {
'C1': (0.08605, 3.400,  0.4375),
'C2': (0.08605, 3.400, -0.0662),
'C3': (0.08605, 3.400, -0.4606),
'H2': (0.01501, 2.510,  0.1141),
'H3': (0.01571, 2.471,  0.1381),
'N' : (0.17010, 3.250, -0.4203),
'Zn': (0.01251, 1.960,  0.7072)
}

ZIFFF_bonds = {
    ('C3', 'H3'): (321.77, 1.102),
    ('C1', 'C3'): (225.63, 1.498),
    ('C1', 'N' ): (337.26, 1.355),
    ('C2', 'H2'): (369.75, 1.088),
    ('C2', 'N' ): (289.65, 1.386),
    ('C2', 'C2'): (402.32, 1.377),
    ('Zn', 'N' ): (74.500, 2.024)
}

ZIFFF_angles = {
    ('C3', 'C1', 'N' ): (39.07, 124.970),
    ('C1', 'N' , 'C2'): (46.33, 106.252),
    ('N' , 'C1', 'N' ): (32.34, 111.169),
    ('N' , 'C2', 'H2'): (33.58, 107.995),
    ('N' , 'C2', 'C2'): (31.58, 121.317),
    ('C2', 'C2', 'H2'): (19.39, 130.034),
    ('C1', 'C3', 'H3'): (36.31, 110.963),
    ('H3', 'C3', 'H3'): (27.18, 107.741),
    ('Zn', 'N' , 'C2'): (11.36, 126.950),
    ('Zn', 'N' , 'C1'): (14.43, 126.850),
    ('N' , 'Zn', 'N' ): (11.09, 109.420),
}

ZIFFF_dihedrals = {
('H2', 'C2', 'C2', 'N' ): (3.550, 2, 180),
('H3', 'C3', 'C1', 'N' ): (0.270, 2, 180),
('C2', 'N' , 'C1', 'C3'): (3.640, 2, 180),
('C2', 'N' , 'C1', 'N' ): (10.77, 2, 180),
('H2', 'C2', 'C2', 'H2'): (0.340, 2, 180),
('N' , 'C2', 'C2', 'N' ): (15.33, 2, 180),
('C1', 'N' , 'C2', 'H2'): (3.650, 2, 180),
('C1', 'N' , 'C2', 'C2'): (6.640, 2, 180),
('H2', 'C2', 'N ', 'Zn'): (1.056, 2, 180),
('C2', 'C2', 'N ', 'Zn'): (1.416, 2, 180),
('C2', 'N' , 'Zn', 'N '): (0.021, 3, 180),
('C3', 'C1', 'N ', 'Zn'): (0.227, 2, 180),
('Zn', 'N' , 'C1', 'N' ): (0.614, 2, 180),
('C1', 'N' , 'Zn', 'N' ): (0.026, 3, 0  )
}

ZIFFF_impropers = {
('C2', 'H2', 'N' , 'C2'): (0.000, 2, 180),
('C1', 'C3', 'N' , 'N' ): (3.500, 2, 180),
('N' , 'Zn', 'C1', 'C2'): (0.056, 2, 180)
}