Hi Sue,
I usually get SMILES from the software where you draw the molecules, and
input SMILES into Coot. Coot will automatically generate a cif library
file which can be used for refinement in CCP4. You can find the cif file
under the Coot examples directory. Hope it helps.
Joe
Sue Roberts wrote:
> Hello Everyone
>
> Where does coot get monomers from?
> Is it my ccp4 distribution? Or the coot distribution (It's a kind of
> old coot)
>
> I'd like to use get monomer for a ligand I've created a dictionary for
> - not one known to ccp4.
>
> I can create the cif for the monomer (and the pdb) and give it an
> unused 3-letter code.
> I put the cif into the ccp4 monomer library directory tree
> I added the new monomer to mon_lib.list
>
> I did this for both the ccp4 and coot distributions.
>
> I still get a fatal error that the monomer is not found in the library.
>
> If I read in the cif file, that doesn't work either (but I bet
> refinement would work).
>
> Is there a different index file I need to update?
>
> Sue
>
> Dr. Sue A. Roberts
> Biochemistry & Molecular Biophysics
> University of Arizona
> 520 621 8171
> [log in to unmask]
> http://www.biochem.arizona.edu/xray
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