ONIOM-Generating Big Structures


I wish to do some ONIOM calculations using Q-Chem for large molecules/clusters. I was wondering if there are some tools available out there to do so, instead of doing it manually by hand.

If not, I would appreciate it if you would elaborate on the details in the $molecule section (when doing ONIOM) as to how the atoms are connected and which ones belong to the “high” level and “low” level of theory.

Thank you,

Hi, I suggest you read this part of the Q-Chem manual:

For building your input you can use Tinker or you can run QM/MM jobs with one of the interfaces between Q-Chem and NAMD/CHARMM/GROMACS