Fixed bug where xml file wasn't correctly formatted

essex-lab · May 3, 2023 · 9659ed2 · 9659ed2
1 parent 0d67596
commit 9659ed2
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/grand/utils.py b/grand/utils.py
@@ -387,7 +387,7 @@ def create_ligand_xml(prmtop, prepi, resname='LIG', output='lig.xml'):
 
     with open(output, 'w') as f:
         # First few lines get written out automatically
-        for line in tmp_xml_lines[:4]:
+        for line in tmp_xml_lines[:5]:
             f.write(line)
 
         # First, we worry about the <AtomTypes> section