[CP2K-user] Moving from semi-empirical, to DFT for Metadynamics run while keeping bias

Bach Nguyen nguy... at umn.edu
Wed Apr 28 19:43:20 UTC 2021

I have a pretty huge QM region in my QM/MM run and it is prohibitive to do 
the whole metadynamics calculation using DFT. 

What I would like to do is sample the region using semi-empirical first and 
use the bias potential as the initial point for my DFT QM/MM. The keyword I 
am using is RESTART_METADYNAMICS. Are there any pitfalls I ought to concern 
myself with this?

I also see the SPAWNED_HILLS_X functions, which I understand as to used to 
add extra hills on top of what's already there. 

Is this interpretation correct? 

Many thanks!
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