Niek wrote:I am trying to solve a similar problem, but this time with a metal (Fe) in the ligand instead of in the macromolecule. I have tried changing HETATM to ATOM (as suggested above), but that didn't help. Because the ligand does not include a definition of "chains", I can't really put the metal into the chain. The odd thing is that if I use K (which is not supported if I understand things right), this atom type is included correctly and I can dock without problems. Is there a generally working solution for keeping metals when going PDB -> PDBQT?
Users browsing this forum: No registered users and 2 guests