[CP2K-user] [CP2K:16783] All residues named "UNK" after minimization step

Purva Dua purvadua999 at gmail.com
Tue Mar 29 11:38:40 UTC 2022

Dear all, 

I am trying to run QM/MM calculations in cp2k. After generating the prmtop 
and inpcrd files from AMBER. I did the first energy minimization step. When 
I opened the .xyz trajectory file, all the residues including water, metal 
and ligand are named as 'UNK'. I don't understand what is wrong in my input 
file. I am attaching the input file. Please help me what I am doing wrong. 


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