Hi Dmitry,
> > !--------- SIZE / ARRAY LIMITATIONS -----------------------
> >
> > ! Locks maximum valence orbitals at 4 = S,P (no D or F - code
> is not
> > present)
> > integer, parameter :: MAX_VALENCE_ORBITALS =4
> > integer, parameter :: MAX_VALENCE_DIMENSION =
> > MAX_VALENCE_ORBITALS*(MAX_VALENCE_ORBITALS+1)/2
> >
> > !----------------------------------------------------------
> >
>
> Should I edit qmmm_module.f and recompile Amber or sander just does not
> suit
> for qmmm representation of heme alone and heme combined with proteins?
Having looked into this some more I 'believe' that you should be okay just commenting out the check on MAX_VALENCE_ORBITALS as long as you only plan to do DFTB with iron. The DFTB code supports d-orbitals in its present form but has never been tested.
Thus you could go ahead with the test commented out and see if it appears to work okay.
I will look into it further when I have a chance and see if a bugfix can be issued.
All the best
Ross
/\
\/
|\oss Walker
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
|
http://www.rosswalker.co.uk |
http://www.wmd-lab.org/ |
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Received on Thu Apr 01 2010 - 11:30:04 PDT
