When I perform a QSite calculation the output file contains the coordinates of the QM atoms, but not the MM atoms. The restart file contains the MM and QM atoms, but this is just for the final step. Can I obtain all the coordinates for the different geometries during the calculation?

If you edit the jobname.in file from the QSite job and insert

ip472=2

into the gen section, and then run the calculation, the jobname.01.mae restart file will contain all the coordinates from the different geometry steps and the MM and QM regions.

Keywords: QSite, coordinates, MM region

Back to Search Results