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
s...@email.arizona.edu
http://www.biochem.arizona.edu/xray