diff --git a/htmd/builder/noncanonical.py b/htmd/builder/noncanonical.py index d750d1697..2a122fcc3 100644 --- a/htmd/builder/noncanonical.py +++ b/htmd/builder/noncanonical.py @@ -323,10 +323,10 @@ def _fix_prepi_atomname_capitalization(mol, prepi): def _clean_prm(prm, mol, backbone_at, padding_atoms): - from moleculekit.util import guessAnglesAndDihedrals + from moleculekit.util import calculateAnglesAndDihedrals all_at = np.unique(mol.atomtype[~padding_atoms]).tolist() + backbone_at - angles, dihedrals = guessAnglesAndDihedrals(mol.bonds) + angles, dihedrals = calculateAnglesAndDihedrals(mol.bonds) at_dict = { "bond_types": mol.atomtype[mol.bonds].tolist(),