[phenixbb] autogenerate restraint.eff from PDB for phenix.varref

[vincent Chaptal]

Hi Phenix team,

Before launching phenix.varref, I would like to generate a ligand 
restraint file so the ligand doesn't fly away from its density.
It would be great if the ligand_restraints.eff file could be generated 
from a PDB file already containing the ligand (for example originating 
from refinement), that we can then edit afterwards. The ligand I'm 
talking about is ATP in this case, so it doesn't need external cif file 
for refinement.

I searched but couldn't identify such a job. It would be useful if it 
could be added to "PDB tools" or similar.

Thank
Best
Vincent

-- 

Vincent Chaptal, PhD

Director of GdR APPICOM

Drug Resistance and Membrane Proteins Lab


MMSB -UMR5086

7 passage du Vercors

69007 LYON

FRANCE

+33 4 37 65 29 01

http://www.appicom.cnrs.fr

http://mmsb.cnrs.fr/en/

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