[CP2K-user] [CP2K:16915] Well-tempered metadynamics

Alex Brown alexbrowndude74 at gmail.com
Fri May 6 00:59:17 UTC 2022


Dear Cp2k experts,

I have some naive questions around well-tempered MetaD implementation.

1). How do we choose the DELTA_T parameter for well-tempered metadynamics? 
I don't know before hand the barriers for my system. Is there reasoning 
behind how to choose it to get properly converged FES?

2). Can well-tempered metadynamics be used along with extended lagrangian 
scheme or should be implemented under discrete metadynamics?

Best Regards,
Alex 

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