metadynamics free energy does not converge.

[Dong-Hui Xu]

Dear all,

I'm trying to test  ethylene isomerization with metadynamics in cp2k.  I set the HCCH torsion as a CV, and to prevent structural dissociation, I applied walls to five C-H bonds.  So far, I have observed the continuous isomerization of ethylene, but the free energy has not converged.  I'm not sure if this is normal or if there is an issue with my setup. Can you help me to solve this question?

Thanks in advance!

Sincerely

Dong-Hui