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.