[CP2K-user] [CP2K:21501] Inquiry on Forcing Reaction Pathways and Understanding Structural Distortions in Thermodynamic Integration

[xiaomeng zhang]

Dear all,

I am using thermodynamic integration (TI) to study a chemical reaction and 
reconstruct its free energy surface. When employing collective variables 
(CVs) such as bond lengths, I encounter some issues at certain CV points 
corresponding to expected product states.

   1. 
   
   Reaction Pathway Control:
   Some structures successfully evolve into products at these CV points, 
   while others exhibit significant distortions inconsistent with conventional 
   product configurations. Is there a method in CP2K to enforce the 
   reaction along a specific path—even one with a high energy barrier? 
   2. 
   
   Interpreting Structural Distortions:
   How should we interpret these highly distorted structures that fail to 
   reach the product state? Are they indicative of metastable intermediates, 
   or limitations in CV definitions?
   
I would greatly appreciate any insights or methodological suggestions. 

Best,
Zhang

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