Test restraints closer 2

OpenFreeEnergy · Dec 20, 2024 · 9efab61 · 9efab61
1 parent 153ffec
commit 9efab61
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/openfe/protocols/openmm_septop/femto_restraints.py b/openfe/protocols/openmm_septop/femto_restraints.py
@@ -582,7 +582,8 @@ def check_receptor_idxs(
     ]
     r3_distance_avg = numpy.stack(r3_distances_per_frame).mean(axis=0)
 
-    max_distance = 0.8 * (receptor.unitcell_lengths[-1][0] / 2)
+    max_distance = 0.5 * (receptor.unitcell_lengths[-1][0] / 2)
+    print(max_distance)
     is_valid_distance = r3_distance_avg.max(axis=-1) < max_distance
     print(is_valid_r1, is_valid_r2, is_valid_r3, is_valid_distance)