Can we specifically identify the metal of isotope when doing QM/MM in CP2K?
Best!
Işılay
Hi Isilay,
Isotope atom has different mass, it does not affect QM calculation itself.
mass of atoms could be changed in the GROMACS topology file mass column:
Many Thanks!!
Hello all,
I am trying to apply QM/MM with Gromacs+CP2K interface but I have error… I have Gallium and basic, N,O,H,C atoms. CP2K part is giving error. during energy minimization part. Probably gromacs part has problem as well… I am sharing with you my input and outputs. I didn’t understand any thing 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))
I uploaded my files to google driver ıf you give some feedback. I will be so glad.
https://drive.google.com/drive/folders/1Vn5dLD-BWxsSJ7-5_XWxibxH41EFcSLg?usp=drive_link