RCW 30th July 2007

List of QMMM TODO items


Bugs ETC
--------
1) Fix Ewald Error Estimate.

2) Add support for non rectangular boxes. - DONE, RCW MFC, 17th Aug 2007

3) Fix QM bounding box check. - DONE, RCW MFC, 6th Aug 2007

4) Fix MPI with Verbose = 3.

Features
--------
1) Add RM1 Hamiltonian. - DONE, RCW, 4th Aug 2007

2) Continued optimization of DFTB.

3) Extend parallelization of DFTB.

4) Parallel diagonalizer.

5) Dynamic Water / Dynamic QM region?

6) Add summary of convergence failures to end of MD run. - keep a table
   + if we have too many failures we just quit the run.

7) Charge based QM-MM interaction (qmmm_int=2?)

8) Orbital visualization?

9) Excited stated (Amber 11?)

10) GB Support for DFTB

11) Unpacked storage diagonalizer (dsyevd/dsyevr)