Hi Dmitry,
> 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.
> 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?
You would need to add all of the code, integrals and derivatives for d-orbitals. I am open for volunteers, who want some fame and glory, to do this given it was supposed to be done for AMBER 11 but the person who is supposed to be responsible for adding this has not made any progress on it.
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 - 09:30:03 PDT
