AMBER Archive (2004)

Subject: AMBER: parameter development

From: Sebastian Fernandez Alberti (seba_at_unq.edu.ar)
Date: Mon Dec 20 2004 - 13:34:42 CST

Dear all,
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?
Thanks in advance,
Sebastian Fernandez Alberti

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