The transitions states notebook is a bit overwelming. It might help to make a directory with several notebooks explaining how to do the transition state sampling. The dependence on carmm for a structure (just use original ASE code, perhaps) also needs removing.
This is a relatively high dependence as this is a good notebook to aid new starters in the group.
The transitions states notebook is a bit overwelming. It might help to make a directory with several notebooks explaining how to do the transition state sampling. The dependence on carmm for a structure (just use original ASE code, perhaps) also needs removing.
This is a relatively high dependence as this is a good notebook to aid new starters in the group.