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QM/MM Input: Electrostatic coupling<br />
Explicit electrostatic interaction<br />
(modified Coulomb interaction)<br />
NN_atoms<br />
a. Charge > 0.1e<br />
Explicit electrostatic<br />
interaction<br />
(NN_atoms)<br />
b. Charge < 0.1e<br />
ESP coupling<br />
Hamiltonian<br />
(EC atoms)<br />
(R)ESP<br />
coupling<br />
Hamiltonian<br />
(EC atoms)<br />
If LONG-RANGE<br />
Interaction with a<br />
multipole expansion<br />
for the QM<br />
system up to quadrupolar<br />
order<br />
(file MULTIPOLE)<br />
If not:<br />
Coupling in the EC<br />
area via force-field<br />
charges.<br />
RCUT_NN<br />
RCUT_MIX RCUT_ESP
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