Included CMAPTorsionForce removal from ML Region (#68) (#69)

openmm · Feb 7, 2024 · 09be77f · 09be77f
1 parent bc414b4
commit 09be77f
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/openmmml/mlpotential.py b/openmmml/mlpotential.py
@@ -387,7 +387,8 @@ def shouldRemove(termAtoms):
                     angles.remove(angle)
         for torsions in root.findall('./Forces/Force/Torsions'):
             for torsion in torsions.findall('Torsion'):
-                torsionAtoms = [int(torsion.attrib[p]) for p in ('p1', 'p2', 'p3', 'p4')]
+                torsionLabels =  ('p1', 'p2', 'p3', 'p4') if 'p1' in torsion.attrib else ('a1', 'a2', 'a3', 'a4', 'b1', 'b2', 'b3', 'b4')
+                torsionAtoms = [int(torsion.attrib[p]) for p in torsionLabels]
                 if shouldRemove(torsionAtoms):
                     torsions.remove(torsion)