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