Can we specifically identify the metal of isotope when doing QM/MM in CP2K?
Best!
Işılay
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!!