I would like to calculate an all atoms (including hydrogens) model of a
metallo protein containing zinc. In particular,
I would like to bind Zn2+ ion to ND1 atom of an histidine residues. I
try to replace the residue "H" with "6" in the
alignment (I referred to restyp.lib library found in modlib directory)
but I obtain the following error in the log file.
getpdf__392E> Your library requires all bins zero; nbinx: 5
can you help me?
Laboratory of Bioinorganic Chemistry
Department of Agro-Environmental Science and Technology
University of Bologna
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I-40127 Bologna, Italy
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