Zhiyi Wu

Sorry, just to be sure. So currently I cannot use xTB for geometry optimisation and psi4 for single point energy. But I could use xTB for geometry optimisation and ANI...

Hi @jthorton sorry for the delay. I'm picking out this issue again. I wonder if the branch is still up to date? I set the env up with openff-bespokefit/devtools/conda-envs/test-env.yaml where...

Hi, I wonder if this branch will be merged to the main? Thank you.

> Do I understand correctly that these are minimum energy structures produced by XTB (presumably using GFN-2), which have their energies evaluated using B3LYP? Yes, but this seems to be...

Ok, I still cannot got TorsionDrive to work with Psi4 but I did this. I got the xTB geometry optimised coordinate from each point. Then do a constrained geometry optimised...

@chapincavender Thanks for the explanation. I can see the logical here. I guess in this specific example it is really bad in that the high energy conformer torsion at pi...

@djcole56 Thank you for the comments. I tried but I cannot get the first point to work. This is my code, where I add a harmonic restraint to the torsion...

@djcole56 Thanks for the comment. I guess this shows the issue right? The QM energy different between the two minimum is around 6 kcal/mol. However, the MM energy difference is...

I have rerun the fitting with `openff-bespoke executor run --directory 'bespoke-executor' --file "lig_ejm_55.sdf" --workflow "default" --output "lig_ejm_55.json" --output-force-field "lig_ejm_55.offxml"` But it seems that in the bespoke-executor, there is only `celery-fragmenter.log...

I cannot figure out how to do MM geometry optimisation with OpenMM, so I did it with Gromacs.