Hello, dear Amber authors/users!
I've tried to run QM calculations of FE atom, and Amber has bombed. I use
parmfiles form dftb.org (placed in slko directory) and qmtheory=7.
Calculations run correctly for protoporphyrin IX, but fail on heme and iron
alone.
Output contains (full output file in attachment):
>
> --------------------------------------------------------------------------------
> 3.1 QM CALCULATION INFO
>
> --------------------------------------------------------------------------------
>
> n_atomic_orb of 9 exceeds max_valence_orbitals of
> MAX_VALENCE_ORBITALS
> SANDER BOMB in subroutine qm2_load_params.f
> exceeded max
> Check qmmm_module.f and parameters.h
>
I tried run ferrum with qmcharge = 0,1,2,3,4 but it didn't help. I I've
found limitations in qmmm_module.f:
> !--------- 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 simply does not
suit for qmmm representation of heme alone and heme combined with proteins?
Sincerely,
Dmitry Mukha
Institute of Bioorganic Chemistry, NAS of Belarus
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Received on Thu Apr 01 2010 - 02:30:04 PDT
