qmmmeda
This option defines how to perform an QM/MM-EDA calculation, which is used for analyzing solute (defined by QM region) - solution (defined by MM region) interactions.
zero_charge_atoms
| Value | Atom range |
| Default | None |
Define the zero-charged atoms in MM region, one line for one EDA job. If set the charge of atoms specified to zero, they won't interact with the rest systems.
zero_charge_resid
| Value | Residue range |
| Default | None |
Another way to define the zero-charged part in MM region by spcecified the residues' indices, one line for one EDA job. The zero-charged part won't interact with the rest systems.
Theoretical Background
GKS/TSO-EDA
XXX
MB-EDA
XX