diff --git a/parmed/charmm/psf.py b/parmed/charmm/psf.py index acc6ed2ec..8925cf5b9 100644 --- a/parmed/charmm/psf.py +++ b/parmed/charmm/psf.py @@ -317,7 +317,7 @@ def __init__(self, psf_name=None): # Assign all of the atoms to molecules recursively tmp = psfsections['MOLNT'][1] tag_molecules(self) - if len(tmp) == len(self.atoms): + if len(psfsections["NUMLP NUMLPH"][1]) != 0: # We have a CHARMM PSF file; now do NUMLP/NUMLPH sections self._process_lonepair_section(psfsections["NUMLP NUMLPH"]) # Now process the NUMANISO records if this is a drude PSF