Hello, 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?
regards,
Francesco