xiki-tempula
commented
2 years ago After further testing, I think this might not be a very good idea as it cannot solve my problem. My issue is that the calculation will stop when an optimisation failed and I originally thought that by skipping this specific calculation, one could still obtain a reasonable energy landscape. However, after further testing, it seems that this won’t work and the Torsion drive will terminate prematurely due to all calculations having finished.
In the later stage of the torsiondrive, the calculation can fail due to the dihedral being asked is unreasonable. It might be good to just skip the calculation if it fails.