 |
Things to notice
- The current QM/MM implementation in ADF is limited to a total of 1000 QMMM atoms;
currently, a new implementation is underway that is more flexible, and that doesn't have this limit.
It will be available within the near future.
- The pdb2adf program uses AMBER parameter files, and is setup to work with the AMBER force field,
version AMBER95, which is designed for and works well for biosystems.
- For questions, remarks, contact:
support@scm.com or
m.swart@few.vu.nl.
|