diff --git a/pdb2lmp.py b/pdb2lmp.py index 76a748cd1e05a3838bd7f15c1c1bc0d051092db2..fe47c7ff2818440f5accbb349f3522e6f0985c26 100755 --- a/pdb2lmp.py +++ b/pdb2lmp.py @@ -96,7 +96,10 @@ class PDB2LMP: atnum = 0 for i, mol in enumerate(self.coords.molecules): - dbmol = self.moldb.molecules[mol.name] + try: + dbmol = self.moldb.molecules[mol.name] + except KeyError as e: + raise KeyError("Residue name {0} does not exist in residue database.".format(e)) from None try: nextmol_name = self.coords.molecules[i+1].name except IndexError: