diff --git a/intermol/desmond/desmond_parser.py b/intermol/desmond/desmond_parser.py index 01d8e6cd..8865cbd4 100644 --- a/intermol/desmond/desmond_parser.py +++ b/intermol/desmond/desmond_parser.py @@ -710,9 +710,8 @@ def parse_dihedrals(self, type, current_molecule_type): elif key == "PROPER_TRIG" or key == "IMPROPER_TRIG": kwds = [float(values[ed[x]]) for x in cnames] elif key == "OPLS_PROPER" or key == "OPLS_IMPROPER": - # next 3 lines definitely not the right way to do it. - #opls_kwds = {key: value for key, value in zip("c1 c2 c3 c4".split(), [units.kilocalorie_per_mole * float(s) for s in values[7:11]])} - opls_kwds = [float(values[ed[x]]) * units.kilocalorie_per_mole for x in cnames[1:5]] + opls_vals = [float(values[ed[x]]) * units.kilocalorie_per_mole for x in cnames[1:5]] + opls_kwds = dict(zip([x[-2:] for x in cnames[1:5]],opls_vals)) opls_kwds = convert_dihedral_from_fourier_to_trig(opls_kwds) kwds = np.zeros(8) # will fill this in later. new_dihedral = self.create_forcetype(self.desmond_dihedrals[key], atoms, kwds)