Hi Paul,
Usually I just Sketch the molecule, I make sure that the bond types are
OK (single, double, aromatic etc.) and I do an idealization in Sketcher,
then use the resulting .cif file in RefMac.
Flip
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
