Wasnt there recently a similar discussion(?):
http://www.mail-archive.com/ccp4bb@jiscmail.ac.uk/msg16099.html
Maybe try JLigand (www.ysbl.york.ac.uk/mxstat/)
B
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
