[CP2K-user] [CP2K:21120] string method

[Leonardo Serafim]

Dear CP2K Developers,

I am currently running the string method in CP2K using three collective 
variables (CVs). However, during the simulation, I have observed that the 
CVs remain fixed, which makes the simulation behave more like a constrained 
molecular dynamics (MD) rather than a true string method optimization.

>From my understanding, the string method should allow the system to evolve 
naturally along the reaction path while refining the string configuration. 
However, in my case, the constraints on the CVs seem to be preventing this, 
and I would like to understand if this is expected behavior or if I may be 
missing something in my input setup.

I do have a constraint section as follows:

  &CONSTRAINT
    &COLLECTIVE
    COLVAR 1
    INTERMOLECULAR
    &END COLLECTIVE
    &COLLECTIVE
    COLVAR 2
    INTERMOLECULAR
    &END COLLECTIVE
    &COLLECTIVE
    COLVAR 3
    INTERMOLECULAR
    &END COLLECTIVE
    &END CONSTRAINT

Without it the simulation does not run.I would appreciate any insights on 
whether there are specific parameters or settings that need adjustment to 
ensure the correct implementation of the string method with multiple CVs. 
Please let me know if you need any additional details or input files to 
diagnose the issue.

Thank you for your time and support.

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