Yes, yes, yes. Thank you.
I had modified the wrong list file. Judit's instructions are perfect.
Sue
On May 29, 2009, at 8:45 AM, Judit Debreczeni 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?
If I understood your question correctly, you would like to add some of
your frequently used ligands/cofactors to the standard monomer library
so that they can be easily loaded with get-monomer and refined without
fiddling with a cif file.
Following Garib's recent advice, one should
1. copy the cif file into the corresponding directory in $CLIBD_MON,
i.e. ligand foo's cif file FOO.cif would go into $CLIBD_MON/f/
2. add a line to $CLIBD_MON/list/mon_lib_list.cif to describe the
ligand, e.g.
FOO FOO 'FOO: Fluoro-O-orotyl bar ' non-polymer
12 15 .
I'm not sure if this is what you meant by mon_lib.list. There is
another mon_lib.list file in $CLIBD_MON, but editing that doesn't seem
to do the trick.
My coot uses the refmac dictionary -- at least that's where it gets
the user-defined ligands from.
HTH
JED
Dr. Sue A. Roberts
Biochemistry & Molecular Biophysics
University of Arizona
520 621 8171
s...@email.arizona.edu
http://www.biochem.arizona.edu/xray
