Should OpenFF raise an error if a user tries to set a switching distance for a PME ( LJPME ) force?force?
PE – I could see the argument that it should raise an exception. The OpenMM ForceField class raises an error for this, but directly accessing the NonbondedForce lets you set switching info, but it has no effect.
PE – Units are all implemented at the Python layer, but CustomForces talk straight to the C++ layer. So there’s no unit checking possible for the CustomForces.
MT – Thanks. I’ll implement the unit checking/conversion in my own code.