[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.
So the TOTAL_BIAS == RESTART_METADYNAMICS + SPAWNED_HILLS_X
Is this interpretation correct?
Many thanks!
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