[CP2K-user] [CP2K:18238] How to use DFTB to perform QM/MM MD on iron-containing protein systems

[尹佳彬]

Hello,

Recently, the GFN1-xTB method is being used to perform QM/MM MD simulations 
on Fe-containing protein systems, and it is found that GFN1-xTB may not 
describe the metal system very well. Now I want to use the DFTB method, but 
encountered some problems. Encountered the following error:

Failure in assigning KINDS <FE> and <P> to a DFTB interaction pair!

*Also, is DFTB in CP2K SCC-DFTB?*

I hope everyone can help me

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