On Mon, Dec 20, 2004, Sebastian Fernandez Alberti wrote:
> I am trying to fit a bending force constant using DFT calculations. My
> system is the Fe-heme prostetic group, the Fe atom is bounded to 4
> N(pirrolic) in the heme-plane, the N(proximal His) and the O2 molecule.
> I have calculated the energy for configurations with different values of
> the N(pirrolic)-Fe-O angle. The problem is that, while I change this
> angle, the angle N(His)-Fe-O is also changed. Since I need to separate
> the energy contributions of this two angles, how can I fit each angle
> force constant using the DFT calculations?
You need to have different atom types for N(Pyrrole) and N(prox. his). Then
the angles won't get confused.
....good luck...dac
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Received on Tue Dec 21 2004 - 17:53:00 PST
