| Abstract
| - In a recent work [Laio, A., VandeVondele, J., Rothlisberger, U. J. Phys. Chem. B2002106, 7300] a novelmethod has been proposed to define dynamical electrostatic potential derived (D-RESP) charges for systemsdescribed within a quantum mechanics/molecular mechanics (QM/MM) scheme. Here, we derive the analyticdependence of these charges on the quantum charge density and on the atomic positions. This variationalproperty can be exploited for defining interaction potentials between the quantum and the classical subsystemsthat depend explicitly on the value of the D-RESP charges. Such potentials can be used for a multitude ofdifferent purposes, such as improving the computational efficiency of the electrostatic coupling between theQM and the MM subsystems and for defining a QM/MM analogue of the exclusion schemes commonly usedin classical biomolecular force fields.
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