Hi Paul,
the command
phenix.ready_set model_with_unknown_ligand.pdb
will create a CIF file for all novel ligands in your input PDB files.
You can do it from the command line or using the main GUI.
phenix.elbow will do this too.
Pavel.
On 6/21/10 3:40 AM, Paul Lindblom wrote:
Hi all,
I need to create a cif file for a new ligand that does not exist in
the pdb, so far. Normally refmac created such a cif file when I merged
the ligand to the structure, but this time it stops with a "fatal
error". I think the alternatives are "sketcher" and the prodrg server.
Can anybody tell me if I have to define the geometric restraints by
myself, or is it possible to take just the output files and put them
into refmac.? And if I have to define the geometric restraints, how to
do this?
Thanks,
Paul
