test should run now

cbc-univie · Nov 8, 2023 · 5bca575 · 5bca575
1 parent 7a13d0b
commit 5bca575
Showing 1 changed file with 3 additions and 3 deletions.
diff --git a/transformato/mutate.py b/transformato/mutate.py
@@ -2080,9 +2080,9 @@ def mutate(
 
         logger.debug(f"LJ scaling factor: {lambda_value_electrostatic}")
         logger.debug(f"VDW scaling factor: {lambda_value_vdw}")
-        print(f"Irgendwas stimmt hier nicht {len(psf.atoms)}")
-        # offset = min([a.idx for a in psf.view[f":{self.tlc.upper()}"].atoms])
-        offset = 0
+
+        offset = min([a.idx for a in psf.view[f":{self.tlc.upper()}"].atoms])
+
         if lambda_value_electrostatic < 1.0:
             self._mutate_charge(psf, lambda_value_electrostatic, offset)