You dont seem to have assigned LIBIN as 1pe.cif - you need to assign
your library file - are you using the GUI?
Enter 1pe.cif in LIB In slot.
Craig McElroy wrote:
Hi all,
I am trying to refine a structure with a PEG400 molecule using
refmac 5.3. I have created the necessary library file and read it into
the refinement, but for some reason refmac still quites and complains
that it has come across a new ligand. I am obviously doing something
stupid, but could someone please tell me what it is. I have attached
the refmac log file and the library file.
Thanks
Craig
