I'm trying to create a frcmod file for an organometalic compound
containing bonded nickel. I've used antechamber to help create the
files for the organic portion of the molecule and created custom atom
types for the atoms (nitrogens) attached to the nickel. I've been
modifying the frcmod file generated from this structure based on
distances/angles/dihedrals from Spartan and analogy in gaff.dat. I was
wondering where I could find info about the nonbond info for nickel
(it's my next step). Does anyone know of any frcmod info for a
transition metal bound to an organometallic compound that I could look
at? I was considering iron as a model.
Thanks,
Kara Di Giorgio
University of the Pacific
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Received on Wed May 18 2005 - 20:53:00 PDT
