[CP2K-user] [CP2K:19493] QM/MM - Gromacs+CP2K ERROR

[ışılay öztürk]

Hello all,

I am trying to apply QM/MM with Gromacs+CP2K interface but I have an error… 
I have Gallium and basic, N,O,H,C atoms. CP2K part is giving error. during 
energy minimization part. Probably gromacs part has a problem as well… I am 
sharing with you my input and outputs. I didn’t understand anything from 
error… Thank u in advance… (P.S. First I used to amber22 for creating 
forcefield parameters for the gallium with metal center parameter builder 
(MCPB.py). I converted amber parameters with acpype.py for Gromacs))

Please someone make my day… ıf I can understand it error, I can continue…

I uploaded my files to google driver ıf you give some feedback. I will be 
so glad.


https://drive.google.com/drive/folders/1hVCWpUa0Cy8aJDCPhFj3tknh7TuzzG16?usp=drive_link


Sincerly 


Işılay ÖZTÜRK

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