diff --git a/polyply/src/itp_to_ff.py b/polyply/src/itp_to_ff.py index dc03725c..55bc8a7f 100644 --- a/polyply/src/itp_to_ff.py +++ b/polyply/src/itp_to_ff.py @@ -21,7 +21,7 @@ from polyply.src.molecule_utils import extract_block, extract_links from polyply.src.fragment_finder import FragmentFinder from polyply.src.ffoutput import ForceFieldDirectiveWriter -from polyply.src.charges import equalize_charges +from polyply.src.charges import equalize_charges, set_charges def itp_to_ff(itppath, fragment_smiles, resnames, term_prefix, outpath, charge=0): """