[CP2K-user] [CP2K:18653] Basis set for Zinc

[Parth Rathee]

HI,

I am trying to simulate a metalloenzyme containing Zinc cofactor using 
QMMM/MD techniques. Initial studies of about 25ps shows a deviation of the 
coordination number of the zinc as compared to reference QMMM studies 
performed using B3LYP/Dizeta basis sets + ECP for metal.
I am using BLYP/ MOLOPT SR basis sets and potentials for the system. Should 
I be using MOLOPT PBE basis sets instead? Please suggest changes for 
accurate reproductions of the QMMM data. 

Attaching input script herewith

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