Hi, for each PDB file run:
phenix.pdb_interpretation model_1.pdb ligand.cif phenix.pdb_interpretation model_2.pdb ligand.cif ... phenix.pdb_interpretation model_N.pdb ligand.cif and it will result in a buch of output files model_1.pdb.geo model_2.pdb.geo ... model_N.pdb.geo where each *.geo file contains ALL geometry information (bonds, angles, torsions, planarity, non-bonded ...) for each and every atom in your model. So you can pin-point any atom(s) you are interested in. Let me know if decide to go this route and have any questions. Pavel. On Thu, Dec 2, 2010 at 9:29 AM, Bryan Lepore <bryanlep...@gmail.com> wrote: > On Thu, Dec 2, 2010 at 12:17 PM, <Justyna Wojdyla> <jw...@york.ac.uk> > wrote: > > get values for chosen torsion angles of ligand ... > > moleman with a script. > > -Bryan >
