Hi All,
I have problems finding amber parameters and resp charge for iron (or zinc,
which can be used to replace iron) in the molecule containing an iron atom
and its ligands (octahedral structure) containing five amino acids. The
structure was taken from the crystal structure 1AIJ and the amino acids were
neutralized by adding extra amino or carboxyl groups. I used amber10 package
to calculate the parameters. The program did not recognize zinc atom type
and considered as a dummy atom (DU) with zero charge and no force and Van
der Waal parameters.
Would you please help me to fix this problem? I have also attached Gaussian
output file here.
Sincerely,
Hari P. Lamichhane
Graduate student in Physics,
GSU, Atlanta
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Received on Thu Jan 07 2010 - 08:00:02 PST
