Sebastian Spicher

All geometry optimizations in Fig. 1 are performed with an implicit GBSA solvation model. For the metal-organic frameworks, we used the finite cutouts, that are shown.

For the MOF/MOP calculations we used GFN-FF/GBSA(THF).

This behavior is expected. The energy terms in GFN-FF are OMP parallel and work best for a small number of threads. We found that more than 8 threads don't speed...

This behavior is expected as geometry optimizations are not completely deterministic, especially for large systems with many degrees of freedom. I would also strongly discourage using extreme thresholds. For proteins...

In xtb, there is currently no possibility to constrain an imaginary frequency (TS optimization). Thus, a general prerequisite is that the DFT TS geometry is also a TS on the...

The Ir-princer complex was a proof-of-principle example to show that the sign function used in Eq. 13 of the original publication works. No extensive testing on the general performance of...

We did not try the 2D-3D conversion for the metal-organic systems. We took the structures directly from the CSD. Something that I successfully did in the past, was the pre-optimization...

The input structure contains single oxygen and hydrogen atoms, that are not part of a water molecule. GFN-FF is a dissociative FF, but it is not able to form bonds....

Did you perform the geometry optimization with GFN-FF? For your input structure water500.txt it can't work, because the initial topology setup is wrong. Try to optimize the input structure with...

In GFN-FF the H-bond list is updated if a certain RMSD threshold between the initial and current structure is exceeded. Could you please check if the jumps appear, when the...