Merge pull request #156 from talagayev/OPC_implementation

Implementation of `OPC` and `OPC3` water models

Author: talagayev

CHANGELOG.md

@@ -21,6 +21,7 @@ The rules for this file:
 talagayev
 
 ### Added
+- Implementation of `OPC` and `OPC3` water models (2025-06-17, PR #156)
 
 ### Fixed
 - Update of `OpenFF` forcefield version and fixed `GAFF` type error (2025-06-17, PR #155)

openmmdl/openmmdl_setup/templates/configurePdbFile.html

@@ -78,6 +78,8 @@
         ["SPC/E", "SPC/E", false],
         ["TIP4P-Ew", "TIP4P-Ew", false],
         ["TIP4P-FB", "TIP4P-FB", false],
+        ["OPC3", "OPC3", false],
+        ["OPC", "OPC", false],
 ]
 
 var charmm36WaterModels = [
@@ -97,6 +99,8 @@
         ["SPC/E", "SPC/E", false],
         ["TIP4P-Ew", "TIP4P-Ew", false],
         ["TIP5P", "TIP5P", false],
+        ["OPC3", "OPC3", false],
+        ["OPC", "OPC", false],
 ]
 
 var amoebaWaterModels = [

openmmdl/openmmdl_simulation/scripts/forcefield_water.py

@@ -47,6 +47,8 @@ def water_forcefield_selection(water, forcefield_selection):
         "TIP4P-Ew": "tip4pew.xml",
         "TIP4P-FB": "tip4pfb.xml",
         "TIP5P": "tip5p.xml",
+        "OPC": "opc.xml",
+        "OPC3": "opc3.xml",
     }
 
     if forcefield_selection in old_amber:
@@ -59,6 +61,8 @@ def water_forcefield_selection(water, forcefield_selection):
                 "SPC/E": "amber14/spce.xml",
                 "TIP4P-Ew": "amber14/tip4pew.xml",
                 "TIP4P-FB": "amber14/tip4pfb.xml",
+                "OPC": "amber14/opc.xml",
+                "OPC3": "amber14/opc3.xml",
             },
             "charmm36.xml": {
                 "CHARMM default": "charmm36/water.xml",
@@ -95,6 +99,8 @@ def water_model_selection(water, forcefield_selection):
         "SPC/E": "spce",
         "TIP4P-Ew": "tip4pew",
         "TIP4P-FB": "tip4pfb",
+        "OPC": "opc",
+        "OPC3": "opc3",
     }
 
     if forcefield_selection in old_amber:

openmmdl/tests/openmmdl_simulation/forcefield_water_test.py

@@ -50,6 +50,14 @@ def test_water_forcefield_selection():
         water_forcefield_selection("TIP4P-FB", "amber14-all.xml")
         == "amber14/tip4pfb.xml"
     )
+    assert (
+        water_forcefield_selection("OPC", "amber14-all.xml")
+        == "amber14/opc.xml"
+    )
+    assert (
+        water_forcefield_selection("OPC3", "amber14-all.xml")
+        == "amber14/opc3.xml"
+    )
     assert water_forcefield_selection("TIP5P", "amber14-all.xml") is None
     assert water_forcefield_selection("NonexistentWater", "amber14-all.xml") is None
     assert water_forcefield_selection("TIP3P", "NonexistentFF") is None
@@ -104,6 +112,16 @@ def test_water_model_selection():
     assert water_model_selection("TIP4P-FB", "amber03.xml") == "tip4pfb"
     assert water_model_selection("TIP4P-FB", "amber10.xml") == "tip4pfb"
 
+    assert water_model_selection("OPC", "amber99sb.xml") == "opc"
+    assert water_model_selection("OPC", "amber99sbildn.xml") == "opc"
+    assert water_model_selection("OPC", "amber03.xml") == "opc"
+    assert water_model_selection("OPC", "amber10.xml") == "opc"
+
+    assert water_model_selection("OPC3", "amber99sb.xml") == "opc3"
+    assert water_model_selection("OPC3", "amber99sbildn.xml") == "opc3"
+    assert water_model_selection("OPC3", "amber03.xml") == "opc3"
+    assert water_model_selection("OPC3", "amber10.xml") == "opc3"
+
     assert water_model_selection("TIP5P", "amber99sb.xml") is None
     assert water_model_selection("TIP5P", "amber99sbildn.xml") is None
     assert water_model_selection("TIP5P", "amber03.xml") is None