[phenixbb] ligand refinement

Nigel W. Moriarty nwmoriarty at lbl.gov
Fri Feb 22 08:17:20 PST 2008


If your PDB file contains the CONECT records bonding the ligand to the 
sulfur when you run (as Pavel said)

% phenix.elbow model.pdb --do-all

you will get a file in the directory which contains the parameter file 
he mentions in point 2.  eLBOW doesn't try if you don't have CONECT 
records but its safer with them.


Nigel W. Moriarty, Ph.D.
Building 64R0246B, Physical Biosciences Division
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709
Fax   : 510-486-5909
Email : NWMoriarty at LBL.gov
Web   : CCI.LBL.gov

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