large non-protein molecule qmmm or md preparation
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10:29:21 AM PST - Thu, Nov 29th 2012
Hi Alvyn,
In the PDB files from the protein databank the data in columns 13:16 specifies sort of atom type data. These labels do not have to be unique as far as I can see. So I don't think there is a problem at all.
Best wishes, Huub