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Closes #506. Sire removed the MM non-bonded interactions between QM atoms only when both atoms were in the same molecule, via that molecule's
intrascaleproperty. When the QM region spans several molecules and they react with each other, such as a water transferring a proton to a residue and its hydroxide bonding to a ligand, the full MM LJ between the newly bonded atoms remained and the simulation crashed.sire_to_openmm_systemnow adds anOpenMM::NonbondedForceexception for every pair of QM atoms in different molecules, plus matching exclusions in theghost/ghostandghost/non-ghostforces. TheLambdaLeverscales these from the full MM interaction at λ=0 to zero at λ=1 using the samecljcharge_scaleandlj_scalelevers as the intramolecular QM pairs, so λ interpolation stays consistent. To do this,QMForcenow exposes a pure virtualgetAtoms(), whichPyQMForceandTorchQMForcealready implement. A regression test,test_qm_cross_molecule_exceptions, checks that the exceptions exist and take the right values at both end states.develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): [y/n]