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
