Remove softcore electrostatics entry

openfe/protocols/openmm_rfe/_rfe_utils/relative.py

@@ -86,9 +86,6 @@ def __init__(self,
                  softcore_alpha=0.5,
                  softcore_LJ_v2=True,
                  softcore_LJ_v2_alpha=0.85,
-                 softcore_electrostatics=True,
-                 softcore_electrostatics_alpha=0.3,
-                 softcore_sigma_Q=1.0,
                  interpolate_old_and_new_14s=False,
                  flatten_torsions=False,
                  **kwargs):
@@ -125,12 +122,6 @@ def __init__(self,
             Implement the softcore LJ as defined by Gapsys et al. JCTC 2012.
         softcore_LJ_v2_alpha : float, default 0.85
             Softcore alpha parameter for LJ v2
-        softcore_electrostatics : bool, default True
-            Use softcore electrostatics as defined by Gapsys et al. JCTC 2021.
-        softcore_electrostatics_alpha : float, default 0.3
-            Softcore alpha parameter for softcore electrostatics.
-        softcore_sigma_Q : float, default 1.0
-            Softcore sigma parameter for softcore electrostatics.
         interpolate_old_and_new_14s : bool, default False
             Whether to turn off interactions for new exceptions (not just
             1,4s) at lambda = 0 and old exceptions at lambda = 1; if False,
@@ -172,14 +163,6 @@ def __init__(self,
             self._check_bounds(softcore_LJ_v2_alpha, "softcore_LJ_v2_alpha")
             self._softcore_LJ_v2_alpha = softcore_LJ_v2_alpha
 
-        self._softcore_electrostatics = softcore_electrostatics
-        if self._softcore_electrostatics:
-            self._softcore_electrostatics_alpha = softcore_electrostatics_alpha
-            self._check_bounds(softcore_electrostatics_alpha,
-                               "softcore_electrostatics_alpha")
-            self._softcore_sigma_Q = softcore_sigma_Q
-            self._check_bounds(softcore_sigma_Q, "softcore_sigma_Q")
-
         # TODO: end __init__ here and move everything else to
         # create_hybrid_system() or equivalent
 

openfe/protocols/openmm_rfe/equil_rfe_methods.py

@@ -489,9 +489,6 @@ def run(self, *, dry=False, verbose=True,
             softcore_alpha=alchem_settings.softcore_alpha,
             softcore_LJ_v2=alchem_settings.softcore_LJ_v2,
             softcore_LJ_v2_alpha=alchem_settings.softcore_alpha,
-            softcore_electrostatics=alchem_settings.softcore_electrostatics,
-            softcore_electrostatics_alpha=alchem_settings.softcore_electrostatics_alpha,
-            softcore_sigma_Q=alchem_settings.softcore_sigma_Q,
             interpolate_old_and_new_14s=alchem_settings.interpolate_old_and_new_14s,
             flatten_torsions=alchem_settings.flatten_torsions,
         )

openfe/protocols/openmm_rfe/equil_rfe_settings.py

@@ -56,16 +56,8 @@ class AlchemicalSettings(SettingsBaseModel):
     Whether to use the LJ softcore function as defined by
     Gapsys et al. JCTC 2012 Default True.
     """
-    softcore_electrostatics = True
-    """Whether to use softcore electrostatics. Default True."""
     softcore_alpha = 0.85
     """Softcore alpha parameter. Default 0.85"""
-    softcore_electrostatics_alpha = 0.3
-    """Softcore alpha parameter for electrostatics. Default 0.3"""
-    softcore_sigma_Q = 1.0
-    """
-    Softcore sigma parameter for softcore electrostatics. Default 1.0.
-    """
     interpolate_old_and_new_14s = False
     """
     Whether to turn off interactions for new exceptions (not just 1,4s)

openfe/tests/protocols/test_rfe_tokenization.py

@@ -39,7 +39,7 @@ def instance(self):
 
 class TestRelativeHybridTopologyProtocol(GufeTokenizableTestsMixin):
     cls = openmm_rfe.RelativeHybridTopologyProtocol
-    key = "RelativeHybridTopologyProtocol-ba8bae8ffc0f48e0839312daa7e74e98"
+    key = "RelativeHybridTopologyProtocol-8fe3eb4c318673db7d57c1bffca602df"
     repr = f"<{key}>"
 
     @pytest.fixture()