Update openff/evaluator/utils/openmm.py

Co-authored-by: Matt Thompson <mattwthompson@protonmail.com>
openforcefield · Oct 12, 2023 · 52a7b88 · 52a7b88
1 parent 6c51fa9
commit 52a7b88
Showing 1 changed file with 10 additions and 6 deletions.
diff --git a/openff/evaluator/utils/openmm.py b/openff/evaluator/utils/openmm.py
@@ -132,12 +132,16 @@ def disable_pbc(system):
     for force_index in range(system.getNumForces()):
         force = system.getForce(force_index)
 
-        if isinstance(force, openmm.NonbondedForce):
-            force.setNonbondedMethod(openmm.NonbondedForce.NoCutoff)
-        elif isinstance(force, openmm.CustomNonbondedForce):
-            force.setNonbondedMethod(openmm.CustomNonbondedForce.NoCutoff)
-        elif isinstance(force, openmm.AmoebaMultipoleForce):
-            force.setNonbondedMethod(openmm.AmoebaMultipoleForce.NoCutoff)
+        if isinstance(
+            force,
+            (
+                openmm.NonbondedForce,
+                openmm.CustomNonbondedForce,
+                openmm.AmeobaMultipoleForce,
+            ),
+        ):
+            # NoCutoff = 0, NonbondedMethod.CutoffNonPeriodic = 1
+            force.setNonbondedMethod(0)
 
 
 def system_subset(