Craig Smith wrote:
Hello,
I have a bit of unmodeled density which look like a glycerol. I
generated a glycerol using the SMILES command in COOT. How do I
incorporate this in refinement in REFMAC? I'm sure I need to generate
some sort of typology or library file.
No need to use SMILES, GOL is already in the dictionary - just use that
(and doing so will help at deposition time too). (You could have used
"Search Monomer Library" to find it).
(BTW, Coot uses LIBCHECK/REFMAC to generate the mmCIF geometry
dictionary - so they should be compatible - typos notwithstanding of
course).
Paul.
