add spce water fixture

mosdef-hub · Nov 13, 2023 · b243619 · b243619
1 parent 6a674ce
commit b243619
Showing 1 changed file with 18 additions and 0 deletions.
diff --git a/gmso/tests/base_test.py b/gmso/tests/base_test.py
@@ -165,6 +165,24 @@ def _typed_topology(n_sites=100):
 
         return _typed_topology
 
+    @pytest.fixture
+    def spce_water(self):
+        spce_comp = mb.lib.molecules.water.WaterSPC()
+        spce_ff = ForceField(get_fn("spce.xml"))
+        spce_top = spce_comp.to_gmso()
+        spce_top.identify_connections()
+
+        spce_top = apply(spce_top, spce_ff, remove_untyped=True)
+
+        for site in spce_top.sites:
+            site.restraint = {
+                "kx": 1000 * u.Unit("kJ/(mol*nm**2)"),
+                "ky": 1000 * u.Unit("kJ/(mol*nm**2)"),
+                "kz": 1000 * u.Unit("kJ/(mol*nm**2)"),
+            }
+
+        return spce_top
+
     @pytest.fixture
     def water_system(self):
         water = Topology(name="water")