Is it possible to run MD with other Hamiltonians?

[icamps]

Hello,

From the xTB page we read:

For MD simulations with GFN-FF the time step must be reduced, for more information see section [GFN-Force-Field (GFN-FF)](https://xtb-docs.readthedocs.io/en/latest/gfnff.html#gfnff)

Does this mean that I can run MD with GFN2-xTB, for example? If yes, how?

[cplett]

Hi,
with xtb it is possible to run MD and MTD simulations with GFN2-xTB, GFN1-xTB, and GFN-FF. GFN2-xTB is currently the default, but you can always select the method by adding the respective flag in your command line call (--gfn2, --gfn1, and --gfnff).