diff --git a/mdpow/analysis/dihedral.py b/mdpow/analysis/dihedral.py index fefa25af..241c1e37 100644 --- a/mdpow/analysis/dihedral.py +++ b/mdpow/analysis/dihedral.py @@ -99,7 +99,8 @@ def _single_frame(self): cord2 = np.concatenate(tuple([cord_dict2[k] for k in key_list])) cord3 = np.concatenate(tuple([cord_dict3[k] for k in key_list])) cord4 = np.concatenate(tuple([cord_dict4[k] for k in key_list])) - angle = calc_dihedrals(cord1, cord2, cord3, cord4) + angle = calc_dihedrals(cord1, cord2, cord3, cord4, + box=self.g1[key_list[0]].dimensions) angle = np.rad2deg(angle) for i in range(len(self.names)): result = list(key_list[i]) + [self._ts.time, angle[i]]