asfe should work now

cbc-univie · Dec 6, 2023 · 64bf600 · 64bf600
1 parent f51e3d1
commit 64bf600
Showing 1 changed file with 9 additions and 3 deletions.
diff --git a/transformato/mutate.py b/transformato/mutate.py
@@ -2253,12 +2253,18 @@ def _scale_epsilon_and_rmin(atom, lambda_value, psf, tlc):
             # Quick check, if selected atom via AMBER mask is the same as the atom
             # we want to modify
             assert psf[f":{tlc}@{atom.idx+1}"].atoms[0].type == atom.type
-
+            pm.tools.actions.addLJType(
+                psf,
+                f":{tlc}@{atom.idx+1}",
+                radius=atom.initial_rmin * lambda_value,
+                epsilon=atom.initial_epsilon * lambda_value,
+            ).execute()
+            ### Only necessary to rename the atomtype to DDDn !!!
             pm.tools.actions.changeLJSingleType(
                 psf,
                 f":{tlc}@{atom.idx+1}",
-                0,
-                0,
+                atom.initial_rmin * lambda_value,
+                atom.initial_epsilon * lambda_value,
             ).execute()
 
     @staticmethod