Update forcefield_water_test.py

changed ff to gaff
talagayev · Sep 21, 2024 · 27b7e0b · 27b7e0b
1 parent 68c9ae2
commit 27b7e0b
Showing 1 changed file with 3 additions and 3 deletions.
diff --git a/openmmdl/tests/openmmdl_simulation/forcefield_water_test.py b/openmmdl/tests/openmmdl_simulation/forcefield_water_test.py
@@ -73,7 +73,7 @@ def test_generate_forcefield(generator):
         protein_ff=protein_ff,
         solvent_ff=solvent_ff,
         add_membrane=False,
-        smallMoleculeForceField="smirnoff",
+        smallMoleculeForceField="gaff",
         rdkit_mol=rdkit_mol
     )
 
@@ -92,7 +92,7 @@ def test_generate_transitional_forcefield(generator):
         protein_ff=protein_ff,
         solvent_ff=solvent_ff,
         add_membrane=True,
-        smallMoleculeForceField="smirnoff",
+        smallMoleculeForceField="gaff",
         rdkit_mol=rdkit_mol
     )
 
@@ -115,7 +115,7 @@ def test_forcefield_preparation():
 
 
 class MockConfigParser:
-    def __init__(self, smallMoleculeForceField="smirnoff", add_membrane=False, ligand=None):
+    def __init__(self, smallMoleculeForceField="gaff", add_membrane=False, ligand=None):
         self.smallMoleculeForceField = smallMoleculeForceField
         self.add_membrane = add_membrane
         self.ligand = ligand