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OpenFreeEnergy · Jan 23, 2025 · 46465fb · 46465fb
1 parent 3fa964f
commit 46465fb
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Showing 2 changed files with 4 additions and 2 deletions.
diff --git a/openfe/protocols/openmm_septop/equil_septop_settings.py b/openfe/protocols/openmm_septop/equil_septop_settings.py
@@ -58,7 +58,9 @@ class ComplexRestraintsSettings(RestraintsSettings):
     class Config:
         arbitrary_types_allowed = True
 
-    k_theta: FloatQuantity['kJ/(mol*rad**2)'] = 83.68 * unit.kilojoule_per_mole / unit.radians ** 2
+    # k_theta: FloatQuantity['kJ/(mol*rad**2)'] = 83.68 * unit.kilojoule_per_mole / unit.radians ** 2
+    k_theta: FloatQuantity[
+        'kJ/(mol*rad**2)'] = 836.8 * unit.kilojoule_per_mole / unit.radians ** 2
 
 
 class LambdaSettings(SettingsBaseModel):

diff --git a/openfe/protocols/openmm_septop/femto_restraints.py b/openfe/protocols/openmm_septop/femto_restraints.py
@@ -714,7 +714,7 @@ def create_boresch_restraint(
 
     for key, value in [
         ("k_dist_a", k_distance),
-        ("k_theta_a", k_theta * 2 * 10),
+        ("k_theta_a", k_theta * 2),
         ("k_theta_b", k_theta),
         ("k_phi_a", k_theta),
         ("k_phi_b", k_theta),