Why in some QM/MM models bonded interactions (bonds,angles,torsions) between QM and MM atoms (at QM/MM boundary) involving one MM atom are neglected?

02 September 2020 0 725 Report

Hello,

I wonder, why in the QM/MM model it is advisable to neglect bonded interactions at the QM-MM boundary that involve just one(!) MM atom (i.e. all bonds of the type QM1-MM1, bends of the type QM2-QM1-MM1, and torsions of the type QM3-QM2-QM1-MM1)? For instance, this is set up by default in ORCA. But what is the reason behind this? I would appreciate very much references to papers where this issue has been addressed.

Best regards,

Evgeniy

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