[CP2K-user] [CP2K:17091] When to stop a metadynamics in cp2k?

[Robert]

Dear cp2k experts,

My question is for metadynamics experts. I am trying different forms of 
metadynamics as test runs. The question I have is how do we decide when to 
stop the MTD simulation? Both in simple MTD and well-tempered MTD. 

WT-MTD is said to converge FES smoothly, but sill I am confused as to when 
will one decide to stop it. Even after the barrier crossing takes place, 
how do we know if the FES obtained is converged for WT-MTD? Same question 
for simple MTD. I would be grateful for any clarification on this.

Thanks,
Robert

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