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.
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?