GROMACS version: Any
GROMACS modification: No
Hello, I am interested in running QM/MM calculations using the CP2K interface. In the manual it states that (so far) BLYP and PBE are supported, however, later the inclusion of further methods including DFTB is suggested. Does a timeline exists, when these methods might be included and available? Or is it possible to use DFTB via the [qmmm-cp2k-qmmethod=INPUT] command? How is your experience with this approach?