Limitations, Bugs and Deficiencies

Listed here is a list of known bugs, deficiencies and limitations of the ADF QM/MM implementation. Please contact us if you find new entries to this list.

• The MOPAC input option introduced with ADF99 can not be used with the QM/MM option.
  The QM/MM feature of ADF requires the traditional ADF input styles.
  However, all options within the tradition ADF input format can be used, such as CART, ZMAT, and ZCART.
• Geometry constraints cannot be applied to MM atoms when using internal coordinates for optimization.
  Currently constraints can only applied to MM atoms when the optimization is performed in Cartesian coordinates.
• Linear transit coordinates cannot involve any MM atoms.
• See also the Limitations part at the beginning of this document.