Quan Phung

Thanks you I am still a bit confused. If I do the Singlepoint calculation with mm_theory only, I get an exact energy as the MM energy in the QMMM calculation...

Thank you very much. Indeed, it was my mistake to keep the qm_mm_theory line while doing pure MM. Another question: Is doing electrostatic QMMM calculations in combination with FairChem valid?...

Thanks My goal is to run MD, but it seems that ONIOMTheory and OpenMM_MD are not compatible. `print("Problem: ONIOMTheory containing an OpenMMTheory is currently not supported yet. Complain to developer")`