From fa32f76906344638475a5b8da9f71774a1e6ef24 Mon Sep 17 00:00:00 2001 From: Fabian Gruenewald Date: Wed, 22 Nov 2023 16:22:24 +0100 Subject: [PATCH] small fix --- polyply/src/itp_to_ff.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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): """