Davide Sarpa

@Andrew-S-Rosen might be working on this in the near future (when time allows). Would you prefer expanding the pick_calculator function or creating calculators for each MLP? I reckon the first...

Thank you for your reply! In the end I have pivoted to a different system! In any case I think that there are still some issues with Naphthalene and related...

Yes and it works perfectly fine. What I am confused about is that in both moltemplate and TINKER (https://github.com/TinkerTools/tinker/blob/release/params/oplsaa.prm) you only have two bond stretching terms , but in BOSS...

Yes, This is what I tried and got stuck with adding the new improper dihedrals. I will attach the relevant files when I find them On a side note Jorgensen...

@Andrew-S-Rosen @tomdemeyere What about this one? https://github.com/QEF/qeschema