Manual

qmmmeda

This option defines how to perform a QM/MM-EDA calculation, which is used to analyze solute–solvent interactions, where the solute is defined by the QM region and the solvent by the MM region.

zero_charge_atoms

Value	Atom range
Default	None

Defines the zero-charged atoms in the MM region; each line corresponds to one EDA job. If the charges of the specified atoms are set to zero, they will not interact with the rest of the system.

task
  eda b3lyp/charmm
end
qmmmeda
  zero_charge_atoms 1-28 35 66-75
  zero_charge_atoms 66-75 82-96
end

zero_charge_resid

Value	Residue range
Default	None

Another way to define the zero-charged region in the MM part is by specifying residue indices; each line corresponds to one EDA job. The zero-charged region will not interact with the rest of the system.

task
  eda b3lyp/charmm
end
qmmmeda
  zero_charge_resid 1-3 5 8-9
  zero_charge_resid 12-15 17 20
end

qmmm

scf