Hello:
I am looking for reference to params (bond and angle only) for trigonal
bi-pyramid and square bi-pyramid Fe(II), obtained, as a true minimum, from
DFT calculations of the active center of a metalloprotein
With both: equatorial O atoms; axial N, O atoms
Building (leap) by analogy to data for F2(II)-O and Fe(II)-N that I could
retrieve from the literature lead to structurally correct parm7/rst7 for
the whole metalloprotein, however with notable distortions of the above
said bi-pyramids on carrying out MD in water solution.
thanks
francesco pietra
So far, extracting the force constants from the vibrational analysis for
such a complex active center failed in my hands.
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Received on Thu Oct 01 2015 - 08:30:03 PDT
