Merge pull request #112 from TheoChem-VU/fixed-modetofollow-key

Fixed an issue with modetofollow in TS search
TheoChem-VU · Feb 5, 2024 · 84099f6 · 84099f6
2 parents 51c0046 + 9cfea1b
commit 84099f6
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/src/tcutility/job/ams.py b/src/tcutility/job/ams.py
@@ -52,7 +52,7 @@ def transition_state(self, distances: list = None, angles: list = None, dihedral
         self._task = 'TS'
         self.settings.input.ams.task = 'TransitionStateSearch'
 
-        self.settings.input.ams.TransitionStateSearch.ReactionCoordinate.ModeToFollow = ModeToFollow
+        self.settings.input.ams.TransitionStateSearch.ModeToFollow = ModeToFollow
 
         if distances is not None:
             self.settings.input.ams.TransitionStateSearch.ReactionCoordinate.Distance = [" ".join([str(x) for x in dist]) for dist in distances]