qmmm
This option controls the details of quantum mechanics/molecular mechanics (QM/MM) calculations.
qm_region
| Value | Atom range |
| Default | None |
Defines the atoms included in the QM region.
In this input, atoms 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 16, 23, 45, 46, 47, and 48 will be treated using QM methods, while the remaining atoms will be treated using MM methods.